Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496756/Gau-77536.inp" -scrdir="/scratch/9496756/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 77541. 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-r048-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; ---- M048 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -1.70204 1.71288 -1.40394 6 -1.88769 1.54141 -0.33914 1 -1.15201 2.10545 0.24117 1 -2.88295 1.92755 -0.1007 6 -1.82674 0.04529 -0.02116 6 -0.49145 -0.59094 -0.47847 1 -0.41505 -0.43338 -1.56171 1 -0.56816 -1.67839 -0.32682 6 0.782 -0.0788 0.21218 1 0.74354 -0.26914 1.2908 1 0.89138 1.00153 0.07225 6 2.02405 -0.75494 -0.35558 1 2.02542 -1.83518 -0.18023 1 2.16063 -0.54982 -1.42095 6 -2.113 -0.21469 1.46508 1 -1.38551 0.2836 2.1136 1 -2.08219 -1.28863 1.68974 1 -3.10908 0.15901 1.72006 8 -2.88241 -0.53411 -0.81733 1 -2.93882 -1.47997 -0.62306 8 3.2318 -0.29821 0.33056 8 3.58709 0.91487 -0.06418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0944 estimate D2E/DX2 ! ! R2 R(2,3) 1.0937 estimate D2E/DX2 ! ! R3 R(2,4) 1.0938 estimate D2E/DX2 ! ! R4 R(2,5) 1.5307 estimate D2E/DX2 ! ! R5 R(5,6) 1.5482 estimate D2E/DX2 ! ! R6 R(5,15) 1.5357 estimate D2E/DX2 ! ! R7 R(5,19) 1.4436 estimate D2E/DX2 ! ! R8 R(6,7) 1.0973 estimate D2E/DX2 ! ! R9 R(6,8) 1.1007 estimate D2E/DX2 ! ! R10 R(6,9) 1.5365 estimate D2E/DX2 ! ! R11 R(9,10) 1.096 estimate D2E/DX2 ! ! R12 R(9,11) 1.0948 estimate D2E/DX2 ! ! R13 R(9,12) 1.5239 estimate D2E/DX2 ! ! R14 R(12,13) 1.0944 estimate D2E/DX2 ! ! R15 R(12,14) 1.0935 estimate D2E/DX2 ! ! R16 R(12,21) 1.4622 estimate D2E/DX2 ! ! R17 R(15,16) 1.0946 estimate D2E/DX2 ! ! R18 R(15,17) 1.0976 estimate D2E/DX2 ! ! R19 R(15,18) 1.094 estimate D2E/DX2 ! ! R20 R(19,20) 0.9673 estimate D2E/DX2 ! ! R21 R(21,22) 1.3242 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.7445 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1276 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.3956 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.3195 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.5343 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.6313 estimate D2E/DX2 ! ! A7 A(2,5,6) 112.0014 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.0436 estimate D2E/DX2 ! ! A9 A(2,5,19) 104.3941 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.1516 estimate D2E/DX2 ! ! A11 A(6,5,19) 107.6297 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.2378 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.0163 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.7707 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.4275 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.4228 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.7649 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.9745 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.8176 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.7475 estimate D2E/DX2 ! ! A21 A(6,9,12) 111.1096 estimate D2E/DX2 ! ! A22 A(10,9,11) 107.4975 estimate D2E/DX2 ! ! A23 A(10,9,12) 108.5553 estimate D2E/DX2 ! ! A24 A(11,9,12) 107.9853 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.2894 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.4304 estimate D2E/DX2 ! ! A27 A(9,12,21) 111.0881 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.944 estimate D2E/DX2 ! ! A29 A(13,12,21) 103.4208 estimate D2E/DX2 ! ! A30 A(14,12,21) 107.183 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.8659 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.0076 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.7214 estimate D2E/DX2 ! ! A34 A(16,15,17) 107.7878 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.1522 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.1842 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.9259 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.5836 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 54.8863 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -178.8723 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -61.2774 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -66.1302 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 60.1112 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 177.7061 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 173.9023 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -59.8563 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 57.7385 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -59.3285 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -173.4433 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 63.834 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 175.0352 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 60.9203 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -61.8023 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 54.8596 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -59.2553 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 178.022 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -60.3012 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 179.2533 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 59.7297 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 65.857 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -54.5885 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -174.1121 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -174.9069 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 64.6477 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -54.8759 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -176.4972 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 64.3336 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -57.6678 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 60.8455 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -58.3639 estimate D2E/DX2 ! ! D33 D(5,6,9,12) -178.376 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -177.4298 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 63.3608 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -56.6513 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -61.2474 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 179.5432 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 59.5312 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -62.9499 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 61.6631 estimate D2E/DX2 ! ! D42 D(6,9,12,21) -178.2224 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 59.1527 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -176.2343 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -56.1198 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 175.4108 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -59.9763 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 60.1382 estimate D2E/DX2 ! ! D49 D(9,12,21,22) -76.0557 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 163.2844 estimate D2E/DX2 ! ! D51 D(14,12,21,22) 47.1264 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.702038 1.712882 -1.403943 2 6 0 -1.887688 1.541410 -0.339142 3 1 0 -1.152010 2.105454 0.241171 4 1 0 -2.882945 1.927547 -0.100699 5 6 0 -1.826742 0.045293 -0.021159 6 6 0 -0.491449 -0.590935 -0.478469 7 1 0 -0.415049 -0.433384 -1.561712 8 1 0 -0.568162 -1.678392 -0.326824 9 6 0 0.781999 -0.078795 0.212175 10 1 0 0.743537 -0.269142 1.290803 11 1 0 0.891382 1.001534 0.072254 12 6 0 2.024053 -0.754935 -0.355580 13 1 0 2.025417 -1.835180 -0.180234 14 1 0 2.160631 -0.549818 -1.420946 15 6 0 -2.112997 -0.214693 1.465081 16 1 0 -1.385509 0.283600 2.113596 17 1 0 -2.082187 -1.288633 1.689740 18 1 0 -3.109080 0.159009 1.720063 19 8 0 -2.882414 -0.534105 -0.817332 20 1 0 -2.938815 -1.479966 -0.623060 21 8 0 3.231800 -0.298214 0.330559 22 8 0 3.587085 0.914871 -0.064182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094381 0.000000 3 H 1.778495 1.093678 0.000000 4 H 1.771741 1.093843 1.773319 0.000000 5 C 2.169907 1.530749 2.183654 2.159808 0.000000 6 C 2.762173 2.552605 2.867880 3.493525 1.548201 7 H 2.507527 2.750119 3.199875 3.714709 2.143668 8 H 3.734515 3.479716 3.870528 4.290938 2.156048 9 C 3.463002 3.171158 2.917563 4.189882 2.622093 10 H 4.143780 3.585828 3.214581 4.462409 2.902834 11 H 3.067735 2.860759 2.328653 3.890110 2.882936 12 C 4.590527 4.535988 4.315705 5.598152 3.947255 13 H 5.289625 5.170977 5.079589 6.185180 4.289594 14 H 4.476641 4.683206 4.559243 5.772179 4.267634 15 C 3.480766 2.527822 2.793660 2.762911 1.535723 16 H 3.810002 2.801820 2.622909 3.138149 2.192865 17 H 4.327179 3.487597 3.805707 3.767054 2.184442 18 H 3.762141 2.764626 3.131436 2.548340 2.165451 19 O 2.605062 2.350725 3.328964 2.563844 1.443619 20 H 3.511933 3.211571 4.098146 3.447771 1.981264 21 O 5.603192 5.481047 5.000340 6.521511 5.082376 22 O 5.514218 5.517363 4.895891 6.548903 5.483388 6 7 8 9 10 6 C 0.000000 7 H 1.097303 0.000000 8 H 1.100656 1.760238 0.000000 9 C 1.536537 2.169178 2.161519 0.000000 10 H 2.181528 3.083203 2.514609 1.095970 0.000000 11 H 2.179788 2.536848 3.077586 1.094830 1.766731 12 C 2.523836 2.739958 2.751941 1.523880 2.141563 13 H 2.823421 3.135185 2.602446 2.187455 2.501927 14 H 2.814868 2.582150 3.149142 2.188509 3.072542 15 C 2.558977 3.477403 2.782059 3.157411 2.862363 16 H 2.878012 3.868300 3.236220 2.905998 2.348478 17 H 2.778194 3.752698 2.551610 3.442451 3.030384 18 H 3.499707 4.287048 3.744603 4.179805 3.900030 19 O 2.415527 2.579174 2.627880 3.833421 4.202613 20 H 2.607850 2.888909 2.397316 4.062678 4.323041 21 O 3.821360 4.110775 4.095944 2.462455 2.667277 22 O 4.367325 4.480788 4.905107 2.988687 3.365061 11 12 13 14 15 11 H 0.000000 12 C 2.133347 0.000000 13 H 3.065409 1.094384 0.000000 14 H 2.499466 1.093495 1.791593 0.000000 15 C 3.527814 4.552126 4.739147 5.167723 0.000000 16 H 3.141137 4.335954 4.624424 5.075695 1.094580 17 H 4.086960 4.618374 4.546199 5.312600 1.097619 18 H 4.407813 5.611831 5.826747 6.175616 1.094007 19 O 4.170262 4.933092 5.117176 5.079065 2.429699 20 H 4.616461 5.022676 4.996586 5.244630 2.577445 21 O 2.689540 1.462202 2.019538 2.068448 5.464519 22 O 2.700544 2.305696 3.164657 2.453751 6.008785 16 17 18 19 20 16 H 0.000000 17 H 1.771138 0.000000 18 H 1.772312 1.775133 0.000000 19 O 3.391121 2.737715 2.640106 0.000000 20 H 3.607244 2.473755 2.864516 0.967252 0.000000 21 O 4.983701 5.573756 6.507421 6.225505 6.354716 22 O 5.465154 6.330270 6.970903 6.672420 6.973877 21 22 21 O 0.000000 22 O 1.324244 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.702038 1.712882 -1.403943 2 6 0 -1.887688 1.541410 -0.339142 3 1 0 -1.152010 2.105454 0.241171 4 1 0 -2.882945 1.927547 -0.100699 5 6 0 -1.826742 0.045293 -0.021159 6 6 0 -0.491449 -0.590935 -0.478469 7 1 0 -0.415049 -0.433384 -1.561712 8 1 0 -0.568162 -1.678392 -0.326824 9 6 0 0.781999 -0.078795 0.212175 10 1 0 0.743537 -0.269142 1.290803 11 1 0 0.891382 1.001534 0.072254 12 6 0 2.024053 -0.754935 -0.355580 13 1 0 2.025417 -1.835180 -0.180234 14 1 0 2.160631 -0.549818 -1.420946 15 6 0 -2.112997 -0.214693 1.465081 16 1 0 -1.385509 0.283600 2.113596 17 1 0 -2.082187 -1.288633 1.689740 18 1 0 -3.109080 0.159009 1.720063 19 8 0 -2.882414 -0.534105 -0.817332 20 1 0 -2.938815 -1.479966 -0.623060 21 8 0 3.231800 -0.298214 0.330559 22 8 0 3.587085 0.914871 -0.064182 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4644351 0.6220356 0.6078065 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 475.6577364501 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 475.6432092624 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.76D-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) = -462.043975858 A.U. after 18 cycles NFock= 18 Conv=0.87D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37483 -19.32645 -19.25591 -10.35855 -10.35810 Alpha occ. eigenvalues -- -10.30556 -10.30048 -10.28538 -10.27889 -1.29417 Alpha occ. eigenvalues -- -1.12733 -0.98919 -0.91578 -0.86430 -0.79809 Alpha occ. eigenvalues -- -0.78363 -0.72038 -0.66601 -0.61640 -0.60750 Alpha occ. eigenvalues -- -0.59698 -0.58001 -0.55949 -0.54318 -0.53210 Alpha occ. eigenvalues -- -0.49798 -0.48746 -0.47916 -0.47155 -0.46270 Alpha occ. eigenvalues -- -0.44597 -0.43620 -0.43322 -0.41079 -0.37740 Alpha occ. eigenvalues -- -0.37306 -0.35979 Alpha virt. eigenvalues -- 0.02484 0.03426 0.03784 0.04107 0.05106 Alpha virt. eigenvalues -- 0.05194 0.05539 0.06048 0.06375 0.07321 Alpha virt. eigenvalues -- 0.07965 0.08119 0.09330 0.09746 0.10446 Alpha virt. eigenvalues -- 0.10778 0.11296 0.11619 0.12025 0.12315 Alpha virt. eigenvalues -- 0.12434 0.13114 0.13500 0.13557 0.14499 Alpha virt. eigenvalues -- 0.14706 0.14905 0.15113 0.15672 0.16538 Alpha virt. eigenvalues -- 0.17253 0.17281 0.17987 0.18301 0.18500 Alpha virt. eigenvalues -- 0.19108 0.19933 0.20395 0.20739 0.21471 Alpha virt. eigenvalues -- 0.22010 0.22198 0.22550 0.23152 0.23611 Alpha virt. eigenvalues -- 0.24647 0.24713 0.25094 0.25427 0.25919 Alpha virt. eigenvalues -- 0.26276 0.26731 0.27402 0.27844 0.28493 Alpha virt. eigenvalues -- 0.28727 0.29388 0.29920 0.30167 0.30815 Alpha virt. eigenvalues -- 0.30873 0.31363 0.31962 0.32364 0.32580 Alpha virt. eigenvalues -- 0.32974 0.33698 0.34393 0.35129 0.35410 Alpha virt. eigenvalues -- 0.35665 0.36202 0.36285 0.36558 0.37104 Alpha virt. eigenvalues -- 0.37599 0.37923 0.38365 0.38839 0.38872 Alpha virt. eigenvalues -- 0.39328 0.39839 0.40534 0.40880 0.41118 Alpha virt. eigenvalues -- 0.41817 0.42278 0.42429 0.43000 0.43925 Alpha virt. eigenvalues -- 0.44167 0.44496 0.44911 0.45282 0.45784 Alpha virt. eigenvalues -- 0.47042 0.47473 0.47844 0.48564 0.48909 Alpha virt. eigenvalues -- 0.49319 0.49834 0.50091 0.50640 0.50781 Alpha virt. eigenvalues -- 0.51108 0.51634 0.52165 0.52826 0.53055 Alpha virt. eigenvalues -- 0.54161 0.54548 0.54898 0.55255 0.55794 Alpha virt. eigenvalues -- 0.56682 0.56865 0.57954 0.58305 0.58771 Alpha virt. eigenvalues -- 0.59186 0.59265 0.60200 0.60836 0.61513 Alpha virt. eigenvalues -- 0.62078 0.62500 0.62971 0.63422 0.64414 Alpha virt. eigenvalues -- 0.65125 0.66202 0.67030 0.67287 0.68224 Alpha virt. eigenvalues -- 0.68650 0.68908 0.69431 0.70531 0.71260 Alpha virt. eigenvalues -- 0.71735 0.71993 0.72471 0.72798 0.74959 Alpha virt. eigenvalues -- 0.75031 0.75513 0.76556 0.77163 0.77795 Alpha virt. eigenvalues -- 0.78181 0.78562 0.79133 0.79286 0.79831 Alpha virt. eigenvalues -- 0.80896 0.81167 0.82282 0.83041 0.83215 Alpha virt. eigenvalues -- 0.83651 0.84412 0.84890 0.85594 0.85940 Alpha virt. eigenvalues -- 0.86964 0.87093 0.87920 0.88342 0.88816 Alpha virt. eigenvalues -- 0.89167 0.89945 0.90301 0.90730 0.90964 Alpha virt. eigenvalues -- 0.92718 0.92815 0.93468 0.93734 0.94214 Alpha virt. eigenvalues -- 0.94357 0.94719 0.95499 0.96362 0.97278 Alpha virt. eigenvalues -- 0.97986 0.98331 0.99155 0.99935 1.00416 Alpha virt. eigenvalues -- 1.01980 1.02370 1.02898 1.03264 1.03701 Alpha virt. eigenvalues -- 1.04235 1.04804 1.05447 1.06117 1.06227 Alpha virt. eigenvalues -- 1.06663 1.07350 1.07801 1.08563 1.09291 Alpha virt. eigenvalues -- 1.10165 1.10728 1.11254 1.11825 1.12090 Alpha virt. eigenvalues -- 1.12736 1.13114 1.14676 1.15907 1.16285 Alpha virt. eigenvalues -- 1.16685 1.16947 1.17910 1.18127 1.19142 Alpha virt. eigenvalues -- 1.19256 1.19824 1.21163 1.21379 1.22415 Alpha virt. eigenvalues -- 1.22963 1.23283 1.24280 1.24759 1.25750 Alpha virt. eigenvalues -- 1.26736 1.28105 1.29607 1.29845 1.30258 Alpha virt. eigenvalues -- 1.30782 1.31478 1.32071 1.32883 1.33436 Alpha virt. eigenvalues -- 1.35110 1.36547 1.37259 1.37956 1.38788 Alpha virt. eigenvalues -- 1.39300 1.39828 1.40541 1.40627 1.41792 Alpha virt. eigenvalues -- 1.42140 1.42858 1.43065 1.43817 1.45086 Alpha virt. eigenvalues -- 1.46096 1.46598 1.47553 1.47934 1.48442 Alpha virt. eigenvalues -- 1.48707 1.50579 1.51090 1.51629 1.52099 Alpha virt. eigenvalues -- 1.53645 1.53742 1.54464 1.55519 1.55806 Alpha virt. eigenvalues -- 1.56651 1.57946 1.58107 1.59174 1.59542 Alpha virt. eigenvalues -- 1.60679 1.61297 1.61945 1.62068 1.62608 Alpha virt. eigenvalues -- 1.62905 1.63762 1.64303 1.64449 1.65381 Alpha virt. eigenvalues -- 1.65701 1.66464 1.67261 1.67732 1.68124 Alpha virt. eigenvalues -- 1.69193 1.69805 1.70231 1.71134 1.71351 Alpha virt. eigenvalues -- 1.71725 1.73026 1.73691 1.73906 1.74989 Alpha virt. eigenvalues -- 1.76238 1.77384 1.77932 1.78513 1.79952 Alpha virt. eigenvalues -- 1.80455 1.81313 1.81647 1.82590 1.83186 Alpha virt. eigenvalues -- 1.84418 1.85317 1.85850 1.87273 1.87856 Alpha virt. eigenvalues -- 1.89174 1.89440 1.90222 1.90986 1.91402 Alpha virt. eigenvalues -- 1.92670 1.92878 1.94240 1.95111 1.95887 Alpha virt. eigenvalues -- 1.97448 1.97778 1.98615 1.99171 2.00030 Alpha virt. eigenvalues -- 2.00417 2.01342 2.01996 2.03709 2.04666 Alpha virt. eigenvalues -- 2.05307 2.05614 2.06754 2.08382 2.08607 Alpha virt. eigenvalues -- 2.09293 2.10514 2.11513 2.12871 2.13818 Alpha virt. eigenvalues -- 2.14884 2.15463 2.15982 2.17059 2.17819 Alpha virt. eigenvalues -- 2.18688 2.19655 2.20183 2.21169 2.21834 Alpha virt. eigenvalues -- 2.22285 2.23231 2.24519 2.25016 2.26739 Alpha virt. eigenvalues -- 2.27365 2.29259 2.30589 2.31734 2.32840 Alpha virt. eigenvalues -- 2.33385 2.35749 2.36250 2.36838 2.38285 Alpha virt. eigenvalues -- 2.38637 2.39618 2.41671 2.41819 2.43786 Alpha virt. eigenvalues -- 2.45098 2.47232 2.47932 2.48582 2.50268 Alpha virt. eigenvalues -- 2.51216 2.52685 2.54232 2.58388 2.59123 Alpha virt. eigenvalues -- 2.61059 2.62280 2.64499 2.66386 2.68438 Alpha virt. eigenvalues -- 2.69438 2.71077 2.72766 2.75094 2.76711 Alpha virt. eigenvalues -- 2.77500 2.79565 2.81355 2.86530 2.87129 Alpha virt. eigenvalues -- 2.89756 2.90599 2.92012 2.92900 2.95049 Alpha virt. eigenvalues -- 2.97653 2.98416 3.00669 3.02591 3.04179 Alpha virt. eigenvalues -- 3.06870 3.07996 3.09545 3.14212 3.15959 Alpha virt. eigenvalues -- 3.21143 3.21419 3.24320 3.26029 3.27575 Alpha virt. eigenvalues -- 3.29839 3.30198 3.30518 3.32090 3.33441 Alpha virt. eigenvalues -- 3.34853 3.37107 3.37812 3.39786 3.41549 Alpha virt. eigenvalues -- 3.41926 3.43241 3.44895 3.45718 3.47335 Alpha virt. eigenvalues -- 3.49741 3.50278 3.50414 3.52019 3.52378 Alpha virt. eigenvalues -- 3.52970 3.55143 3.55549 3.55687 3.57892 Alpha virt. eigenvalues -- 3.58613 3.59479 3.60129 3.60633 3.61897 Alpha virt. eigenvalues -- 3.64590 3.65720 3.66237 3.66811 3.67364 Alpha virt. eigenvalues -- 3.68999 3.70513 3.70684 3.72682 3.73053 Alpha virt. eigenvalues -- 3.74437 3.75612 3.75757 3.77204 3.77876 Alpha virt. eigenvalues -- 3.79126 3.81214 3.81532 3.82380 3.83595 Alpha virt. eigenvalues -- 3.84818 3.86069 3.86906 3.87730 3.88973 Alpha virt. eigenvalues -- 3.89657 3.90314 3.90571 3.92217 3.93933 Alpha virt. eigenvalues -- 3.94662 3.96147 3.97616 3.99486 4.01270 Alpha virt. eigenvalues -- 4.02503 4.03850 4.04223 4.05948 4.06048 Alpha virt. eigenvalues -- 4.08028 4.08559 4.09556 4.10434 4.12445 Alpha virt. eigenvalues -- 4.14525 4.14969 4.15365 4.15627 4.19340 Alpha virt. eigenvalues -- 4.19518 4.20440 4.22868 4.24565 4.25260 Alpha virt. eigenvalues -- 4.25911 4.26299 4.28311 4.29405 4.31292 Alpha virt. eigenvalues -- 4.32831 4.33616 4.36103 4.37401 4.38497 Alpha virt. eigenvalues -- 4.38856 4.40361 4.44241 4.45083 4.45486 Alpha virt. eigenvalues -- 4.48132 4.48172 4.49805 4.50405 4.50914 Alpha virt. eigenvalues -- 4.53164 4.53354 4.55863 4.57510 4.58068 Alpha virt. eigenvalues -- 4.59487 4.61125 4.63250 4.64038 4.64676 Alpha virt. eigenvalues -- 4.65625 4.66155 4.66707 4.67934 4.70363 Alpha virt. eigenvalues -- 4.71538 4.72412 4.73882 4.75603 4.77659 Alpha virt. eigenvalues -- 4.80186 4.81752 4.83374 4.84890 4.86013 Alpha virt. eigenvalues -- 4.86773 4.88439 4.90814 4.92062 4.92357 Alpha virt. eigenvalues -- 4.94137 4.95168 4.96597 5.00507 5.00706 Alpha virt. eigenvalues -- 5.00993 5.03530 5.05111 5.05468 5.08360 Alpha virt. eigenvalues -- 5.09134 5.10978 5.12343 5.13163 5.13364 Alpha virt. eigenvalues -- 5.14716 5.15365 5.17976 5.18721 5.21354 Alpha virt. eigenvalues -- 5.22923 5.25291 5.26947 5.27713 5.28956 Alpha virt. eigenvalues -- 5.30807 5.30996 5.33370 5.33672 5.34444 Alpha virt. eigenvalues -- 5.38010 5.39483 5.40699 5.41970 5.43120 Alpha virt. eigenvalues -- 5.44421 5.46178 5.47200 5.49853 5.50757 Alpha virt. eigenvalues -- 5.51833 5.55345 5.59319 5.59521 5.61474 Alpha virt. eigenvalues -- 5.62035 5.65318 5.68049 5.72156 5.75675 Alpha virt. eigenvalues -- 5.79664 5.81870 5.85575 5.85870 5.87053 Alpha virt. eigenvalues -- 5.88763 5.89496 5.90985 5.92476 5.94756 Alpha virt. eigenvalues -- 5.96960 5.99037 6.03253 6.05301 6.08462 Alpha virt. eigenvalues -- 6.09150 6.13541 6.16314 6.19338 6.20563 Alpha virt. eigenvalues -- 6.24545 6.29678 6.36275 6.42437 6.44555 Alpha virt. eigenvalues -- 6.46147 6.48434 6.55761 6.58800 6.60007 Alpha virt. eigenvalues -- 6.62328 6.63888 6.65449 6.66118 6.67167 Alpha virt. eigenvalues -- 6.67968 6.71292 6.73615 6.76272 6.77997 Alpha virt. eigenvalues -- 6.78199 6.85712 6.89691 6.93911 7.03100 Alpha virt. eigenvalues -- 7.03944 7.06128 7.12460 7.15112 7.18126 Alpha virt. eigenvalues -- 7.20196 7.23658 7.29523 7.33628 7.40502 Alpha virt. eigenvalues -- 7.52959 7.63142 7.73321 7.86719 7.93339 Alpha virt. eigenvalues -- 8.22383 8.28680 13.05564 14.49112 16.28984 Alpha virt. eigenvalues -- 17.16023 17.30246 17.48680 17.88007 18.19123 Alpha virt. eigenvalues -- 19.30976 Beta occ. eigenvalues -- -19.36615 -19.30940 -19.25590 -10.35888 -10.35808 Beta occ. eigenvalues -- -10.30528 -10.30049 -10.28538 -10.27889 -1.26568 Beta occ. eigenvalues -- -1.12732 -0.95962 -0.91095 -0.85883 -0.79807 Beta occ. eigenvalues -- -0.77761 -0.71538 -0.66534 -0.60499 -0.60345 Beta occ. eigenvalues -- -0.58253 -0.56151 -0.54192 -0.53758 -0.52784 Beta occ. eigenvalues -- -0.48994 -0.48269 -0.47210 -0.46187 -0.45074 Beta occ. eigenvalues -- -0.44501 -0.43544 -0.43073 -0.40869 -0.36749 Beta occ. eigenvalues -- -0.35247 Beta virt. eigenvalues -- -0.03699 0.02494 0.03452 0.03802 0.04115 Beta virt. eigenvalues -- 0.05161 0.05219 0.05550 0.06083 0.06405 Beta virt. eigenvalues -- 0.07383 0.07987 0.08160 0.09419 0.09747 Beta virt. eigenvalues -- 0.10451 0.10851 0.11319 0.11620 0.12031 Beta virt. eigenvalues -- 0.12349 0.12573 0.13199 0.13532 0.13629 Beta virt. eigenvalues -- 0.14509 0.14767 0.15033 0.15137 0.15740 Beta virt. eigenvalues -- 0.16691 0.17260 0.17395 0.18030 0.18400 Beta virt. eigenvalues -- 0.18541 0.19149 0.20059 0.20481 0.20768 Beta virt. eigenvalues -- 0.21776 0.22068 0.22340 0.22717 0.23315 Beta virt. eigenvalues -- 0.23618 0.24749 0.24904 0.25149 0.25600 Beta virt. eigenvalues -- 0.26030 0.26565 0.26836 0.27410 0.28036 Beta virt. eigenvalues -- 0.28502 0.28824 0.29442 0.29965 0.30221 Beta virt. eigenvalues -- 0.30862 0.30883 0.31399 0.32066 0.32391 Beta virt. eigenvalues -- 0.32617 0.32984 0.33740 0.34414 0.35138 Beta virt. eigenvalues -- 0.35460 0.35704 0.36223 0.36303 0.36615 Beta virt. eigenvalues -- 0.37167 0.37616 0.37945 0.38379 0.38853 Beta virt. eigenvalues -- 0.38887 0.39360 0.39866 0.40540 0.40912 Beta virt. eigenvalues -- 0.41143 0.41833 0.42291 0.42449 0.43047 Beta virt. eigenvalues -- 0.43980 0.44198 0.44528 0.44937 0.45307 Beta virt. eigenvalues -- 0.45811 0.47066 0.47486 0.47904 0.48579 Beta virt. eigenvalues -- 0.48925 0.49342 0.49838 0.50113 0.50685 Beta virt. eigenvalues -- 0.50800 0.51133 0.51651 0.52163 0.52857 Beta virt. eigenvalues -- 0.53078 0.54181 0.54560 0.54904 0.55319 Beta virt. eigenvalues -- 0.55840 0.56691 0.56889 0.57969 0.58315 Beta virt. eigenvalues -- 0.58787 0.59206 0.59430 0.60232 0.60851 Beta virt. eigenvalues -- 0.61532 0.62138 0.62608 0.63014 0.63449 Beta virt. eigenvalues -- 0.64491 0.65142 0.66243 0.67067 0.67318 Beta virt. eigenvalues -- 0.68252 0.68706 0.68960 0.69505 0.70583 Beta virt. eigenvalues -- 0.71300 0.71754 0.72010 0.72566 0.72827 Beta virt. eigenvalues -- 0.75049 0.75061 0.75572 0.76769 0.77272 Beta virt. eigenvalues -- 0.78010 0.78246 0.78645 0.79213 0.79409 Beta virt. eigenvalues -- 0.79992 0.80975 0.81234 0.82505 0.83117 Beta virt. eigenvalues -- 0.83311 0.83722 0.84469 0.84930 0.85688 Beta virt. eigenvalues -- 0.86019 0.87043 0.87239 0.88014 0.88393 Beta virt. eigenvalues -- 0.88829 0.89396 0.90039 0.90504 0.90758 Beta virt. eigenvalues -- 0.91041 0.92793 0.92900 0.93569 0.93776 Beta virt. eigenvalues -- 0.94269 0.94402 0.94840 0.95505 0.96452 Beta virt. eigenvalues -- 0.97381 0.98121 0.98383 0.99213 1.00007 Beta virt. eigenvalues -- 1.00453 1.02027 1.02394 1.03012 1.03346 Beta virt. eigenvalues -- 1.03800 1.04322 1.04857 1.05509 1.06234 Beta virt. eigenvalues -- 1.06337 1.06730 1.07454 1.07841 1.08664 Beta virt. eigenvalues -- 1.09345 1.10189 1.10798 1.11324 1.11918 Beta virt. eigenvalues -- 1.12109 1.12785 1.13240 1.14707 1.15938 Beta virt. eigenvalues -- 1.16290 1.16715 1.16972 1.17971 1.18147 Beta virt. eigenvalues -- 1.19190 1.19357 1.19890 1.21232 1.21402 Beta virt. eigenvalues -- 1.22472 1.23021 1.23385 1.24315 1.24826 Beta virt. eigenvalues -- 1.25779 1.27000 1.28132 1.29669 1.29905 Beta virt. eigenvalues -- 1.30298 1.30792 1.31495 1.32128 1.32965 Beta virt. eigenvalues -- 1.33465 1.35148 1.36589 1.37336 1.38044 Beta virt. eigenvalues -- 1.38935 1.39400 1.39888 1.40557 1.40680 Beta virt. eigenvalues -- 1.41872 1.42223 1.42888 1.43098 1.43896 Beta virt. eigenvalues -- 1.45217 1.46144 1.46656 1.47710 1.47989 Beta virt. eigenvalues -- 1.48533 1.48749 1.50620 1.51123 1.51699 Beta virt. eigenvalues -- 1.52130 1.53703 1.53806 1.54493 1.55544 Beta virt. eigenvalues -- 1.55871 1.56768 1.57969 1.58165 1.59218 Beta virt. eigenvalues -- 1.59597 1.60755 1.61321 1.61989 1.62097 Beta virt. eigenvalues -- 1.62648 1.62944 1.63774 1.64345 1.64504 Beta virt. eigenvalues -- 1.65437 1.65731 1.66530 1.67303 1.67867 Beta virt. eigenvalues -- 1.68180 1.69234 1.69840 1.70316 1.71156 Beta virt. eigenvalues -- 1.71441 1.71787 1.73065 1.73732 1.73969 Beta virt. eigenvalues -- 1.75030 1.76306 1.77427 1.77998 1.78579 Beta virt. eigenvalues -- 1.80150 1.80495 1.81361 1.81709 1.82662 Beta virt. eigenvalues -- 1.83241 1.84490 1.85383 1.85943 1.87389 Beta virt. eigenvalues -- 1.87955 1.89290 1.89519 1.90448 1.91206 Beta virt. eigenvalues -- 1.91454 1.92754 1.92972 1.94357 1.95190 Beta virt. eigenvalues -- 1.95974 1.97611 1.97825 1.98822 1.99283 Beta virt. eigenvalues -- 2.00153 2.00646 2.01489 2.02230 2.03780 Beta virt. eigenvalues -- 2.04904 2.05498 2.05654 2.06957 2.08649 Beta virt. eigenvalues -- 2.08863 2.10089 2.11253 2.11856 2.13123 Beta virt. eigenvalues -- 2.14206 2.15193 2.15898 2.16364 2.17309 Beta virt. eigenvalues -- 2.17993 2.18993 2.19787 2.20321 2.21450 Beta virt. eigenvalues -- 2.22242 2.22388 2.23825 2.25101 2.25455 Beta virt. eigenvalues -- 2.27048 2.27655 2.29695 2.30755 2.32022 Beta virt. eigenvalues -- 2.33078 2.33547 2.35923 2.36327 2.36882 Beta virt. eigenvalues -- 2.38663 2.39050 2.39777 2.41808 2.41997 Beta virt. eigenvalues -- 2.44102 2.45351 2.47361 2.48155 2.48725 Beta virt. eigenvalues -- 2.50847 2.51320 2.52950 2.54368 2.58696 Beta virt. eigenvalues -- 2.59272 2.61140 2.62380 2.64726 2.66648 Beta virt. eigenvalues -- 2.68597 2.69619 2.71310 2.73302 2.75247 Beta virt. eigenvalues -- 2.76881 2.77560 2.79761 2.81655 2.86699 Beta virt. eigenvalues -- 2.87312 2.89891 2.90933 2.92444 2.93340 Beta virt. eigenvalues -- 2.95496 2.97872 2.98563 3.00888 3.02808 Beta virt. eigenvalues -- 3.04402 3.07223 3.08168 3.09615 3.14648 Beta virt. eigenvalues -- 3.16130 3.21292 3.21899 3.25050 3.26067 Beta virt. eigenvalues -- 3.27792 3.29865 3.30461 3.30931 3.32130 Beta virt. eigenvalues -- 3.33612 3.35035 3.37172 3.37891 3.39934 Beta virt. eigenvalues -- 3.41614 3.42000 3.43473 3.44946 3.45839 Beta virt. eigenvalues -- 3.47362 3.49777 3.50308 3.50449 3.52071 Beta virt. eigenvalues -- 3.52470 3.52999 3.55186 3.55585 3.55736 Beta virt. eigenvalues -- 3.57924 3.58628 3.59493 3.60185 3.60671 Beta virt. eigenvalues -- 3.61910 3.64609 3.65745 3.66260 3.66834 Beta virt. eigenvalues -- 3.67424 3.69065 3.70558 3.70696 3.72701 Beta virt. eigenvalues -- 3.73117 3.74459 3.75635 3.75798 3.77264 Beta virt. eigenvalues -- 3.77905 3.79138 3.81266 3.81555 3.82441 Beta virt. eigenvalues -- 3.83623 3.84919 3.86106 3.86949 3.87820 Beta virt. eigenvalues -- 3.89015 3.89715 3.90349 3.90584 3.92294 Beta virt. eigenvalues -- 3.93971 3.94780 3.96190 3.97645 3.99516 Beta virt. eigenvalues -- 4.01316 4.02585 4.03909 4.04267 4.06014 Beta virt. eigenvalues -- 4.06150 4.08138 4.08624 4.09578 4.10505 Beta virt. eigenvalues -- 4.12564 4.14646 4.15151 4.15462 4.15656 Beta virt. eigenvalues -- 4.19385 4.20011 4.20496 4.22977 4.24690 Beta virt. eigenvalues -- 4.25359 4.26105 4.26833 4.28539 4.29702 Beta virt. eigenvalues -- 4.31568 4.33358 4.35632 4.36271 4.37792 Beta virt. eigenvalues -- 4.38658 4.39269 4.40472 4.44283 4.45154 Beta virt. eigenvalues -- 4.45649 4.48184 4.48224 4.50061 4.50600 Beta virt. eigenvalues -- 4.51144 4.53245 4.53538 4.55994 4.57800 Beta virt. eigenvalues -- 4.58104 4.59743 4.61733 4.63344 4.64174 Beta virt. eigenvalues -- 4.64793 4.65914 4.66345 4.67075 4.67963 Beta virt. eigenvalues -- 4.70465 4.71581 4.72689 4.73964 4.75877 Beta virt. eigenvalues -- 4.77784 4.80413 4.81832 4.83431 4.84952 Beta virt. eigenvalues -- 4.86075 4.86796 4.88496 4.90854 4.92122 Beta virt. eigenvalues -- 4.92582 4.94173 4.95244 4.96644 5.00545 Beta virt. eigenvalues -- 5.00775 5.01062 5.03556 5.05161 5.05644 Beta virt. eigenvalues -- 5.08382 5.09315 5.11021 5.12415 5.13212 Beta virt. eigenvalues -- 5.13407 5.14758 5.15395 5.18020 5.18728 Beta virt. eigenvalues -- 5.21369 5.22962 5.25344 5.26973 5.27733 Beta virt. eigenvalues -- 5.29009 5.30818 5.31022 5.33381 5.33704 Beta virt. eigenvalues -- 5.34452 5.38045 5.39504 5.40728 5.42030 Beta virt. eigenvalues -- 5.43157 5.44441 5.46232 5.47251 5.49872 Beta virt. eigenvalues -- 5.50821 5.52098 5.55409 5.59338 5.59542 Beta virt. eigenvalues -- 5.61606 5.62213 5.65389 5.68330 5.72344 Beta virt. eigenvalues -- 5.75758 5.79679 5.81902 5.85952 5.86147 Beta virt. eigenvalues -- 5.88573 5.89035 5.90073 5.91416 5.92633 Beta virt. eigenvalues -- 5.94785 5.97435 5.99054 6.04121 6.05368 Beta virt. eigenvalues -- 6.08728 6.09324 6.13619 6.17846 6.22391 Beta virt. eigenvalues -- 6.23201 6.27892 6.30267 6.36627 6.44524 Beta virt. eigenvalues -- 6.46181 6.46684 6.49841 6.57742 6.58977 Beta virt. eigenvalues -- 6.61166 6.62923 6.64242 6.65599 6.67108 Beta virt. eigenvalues -- 6.67844 6.68214 6.71419 6.77856 6.78266 Beta virt. eigenvalues -- 6.80017 6.81852 6.87221 6.93503 6.96642 Beta virt. eigenvalues -- 7.03195 7.03959 7.10378 7.14253 7.15147 Beta virt. eigenvalues -- 7.19264 7.23082 7.23708 7.30982 7.33633 Beta virt. eigenvalues -- 7.43565 7.53015 7.63163 7.74315 7.87992 Beta virt. eigenvalues -- 7.93346 8.23379 8.28685 13.08552 14.50520 Beta virt. eigenvalues -- 16.28988 17.16020 17.30258 17.48691 17.88009 Beta virt. eigenvalues -- 18.19127 19.30979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.395370 0.439714 0.004104 -0.005181 -0.053892 -0.038544 2 C 0.439714 6.598625 0.356153 0.481593 -0.497691 -0.088873 3 H 0.004104 0.356153 0.358425 -0.008751 -0.057550 0.002712 4 H -0.005181 0.481593 -0.008751 0.428699 -0.093019 -0.005166 5 C -0.053892 -0.497691 -0.057550 -0.093019 5.829777 -0.020720 6 C -0.038544 -0.088873 0.002712 -0.005166 -0.020720 6.053597 7 H -0.023134 -0.048874 0.003200 -0.006720 -0.104652 0.438355 8 H 0.002123 0.019972 0.006746 -0.001007 -0.202363 0.441583 9 C 0.008786 -0.012814 -0.015428 0.007680 0.103916 -0.044359 10 H 0.000625 -0.002485 0.000141 -0.001104 0.031727 -0.018087 11 H -0.003135 -0.000880 -0.015958 0.001624 -0.003034 0.023371 12 C 0.001611 -0.014553 -0.001423 -0.000022 -0.012771 -0.016728 13 H -0.000066 -0.002452 -0.000537 -0.000115 0.007332 -0.029151 14 H 0.000780 0.002371 -0.000199 0.000110 0.005535 -0.003035 15 C 0.018254 0.014034 -0.026090 -0.014139 -0.167531 -0.080757 16 H -0.000627 -0.015102 0.008451 -0.000604 -0.013513 -0.019918 17 H 0.002196 0.013504 -0.003795 0.001614 -0.076120 -0.030238 18 H -0.001260 -0.028167 -0.004557 -0.010774 -0.049516 0.008881 19 O 0.024755 0.047237 0.008336 0.021288 -0.662038 0.122562 20 H -0.007165 -0.040906 -0.000666 -0.003174 0.041424 -0.000241 21 O 0.000080 -0.000845 0.000502 -0.000129 -0.004735 -0.003724 22 O -0.000001 -0.000064 -0.000169 0.000122 -0.000198 -0.017361 7 8 9 10 11 12 1 H -0.023134 0.002123 0.008786 0.000625 -0.003135 0.001611 2 C -0.048874 0.019972 -0.012814 -0.002485 -0.000880 -0.014553 3 H 0.003200 0.006746 -0.015428 0.000141 -0.015958 -0.001423 4 H -0.006720 -0.001007 0.007680 -0.001104 0.001624 -0.000022 5 C -0.104652 -0.202363 0.103916 0.031727 -0.003034 -0.012771 6 C 0.438355 0.441583 -0.044359 -0.018087 0.023371 -0.016728 7 H 0.613869 0.008586 -0.111928 0.029293 0.010165 -0.056785 8 H 0.008586 0.602090 -0.052192 -0.024275 0.000926 -0.030014 9 C -0.111928 -0.052192 5.871775 0.312989 0.338662 -0.191651 10 H 0.029293 -0.024275 0.312989 0.622529 0.045440 -0.063849 11 H 0.010165 0.000926 0.338662 0.045440 0.474705 -0.056867 12 C -0.056785 -0.030014 -0.191651 -0.063849 -0.056867 6.075448 13 H -0.003156 -0.025547 0.004103 -0.007317 0.011943 0.344569 14 H -0.009003 -0.005357 -0.006629 0.001479 -0.028414 0.372650 15 C -0.018590 -0.043136 -0.003892 -0.029507 -0.002901 0.013901 16 H -0.001057 0.008761 0.001538 -0.040462 -0.005609 0.007868 17 H -0.002686 -0.032507 0.010820 0.002013 0.001120 0.003828 18 H 0.001469 -0.003291 0.002265 0.004464 0.000074 -0.002357 19 O 0.014787 0.061046 -0.012852 -0.003234 -0.001189 -0.001543 20 H 0.016655 -0.023137 -0.000959 0.000897 0.000727 -0.000114 21 O 0.000370 0.004514 0.079897 -0.020519 -0.008584 -0.079302 22 O 0.000464 -0.002700 0.039482 -0.020396 -0.031586 -0.047242 13 14 15 16 17 18 1 H -0.000066 0.000780 0.018254 -0.000627 0.002196 -0.001260 2 C -0.002452 0.002371 0.014034 -0.015102 0.013504 -0.028167 3 H -0.000537 -0.000199 -0.026090 0.008451 -0.003795 -0.004557 4 H -0.000115 0.000110 -0.014139 -0.000604 0.001614 -0.010774 5 C 0.007332 0.005535 -0.167531 -0.013513 -0.076120 -0.049516 6 C -0.029151 -0.003035 -0.080757 -0.019918 -0.030238 0.008881 7 H -0.003156 -0.009003 -0.018590 -0.001057 -0.002686 0.001469 8 H -0.025547 -0.005357 -0.043136 0.008761 -0.032507 -0.003291 9 C 0.004103 -0.006629 -0.003892 0.001538 0.010820 0.002265 10 H -0.007317 0.001479 -0.029507 -0.040462 0.002013 0.004464 11 H 0.011943 -0.028414 -0.002901 -0.005609 0.001120 0.000074 12 C 0.344569 0.372650 0.013901 0.007868 0.003828 -0.002357 13 H 0.458777 -0.050303 0.003908 -0.000755 0.001027 0.000077 14 H -0.050303 0.454956 -0.000557 -0.000368 0.000143 -0.000051 15 C 0.003908 -0.000557 6.444724 0.352172 0.422640 0.473836 16 H -0.000755 -0.000368 0.352172 0.406629 0.000426 -0.034860 17 H 0.001027 0.000143 0.422640 0.000426 0.378555 -0.002083 18 H 0.000077 -0.000051 0.473836 -0.034860 -0.002083 0.444396 19 O -0.000768 -0.000376 0.024837 0.000936 0.012540 -0.000396 20 H -0.000140 -0.000034 0.017650 -0.002352 0.008742 0.011100 21 O 0.047463 -0.070550 0.001643 0.000513 0.000031 0.000057 22 O 0.002274 0.025745 0.001645 0.000481 0.000224 0.000044 19 20 21 22 1 H 0.024755 -0.007165 0.000080 -0.000001 2 C 0.047237 -0.040906 -0.000845 -0.000064 3 H 0.008336 -0.000666 0.000502 -0.000169 4 H 0.021288 -0.003174 -0.000129 0.000122 5 C -0.662038 0.041424 -0.004735 -0.000198 6 C 0.122562 -0.000241 -0.003724 -0.017361 7 H 0.014787 0.016655 0.000370 0.000464 8 H 0.061046 -0.023137 0.004514 -0.002700 9 C -0.012852 -0.000959 0.079897 0.039482 10 H -0.003234 0.000897 -0.020519 -0.020396 11 H -0.001189 0.000727 -0.008584 -0.031586 12 C -0.001543 -0.000114 -0.079302 -0.047242 13 H -0.000768 -0.000140 0.047463 0.002274 14 H -0.000376 -0.000034 -0.070550 0.025745 15 C 0.024837 0.017650 0.001643 0.001645 16 H 0.000936 -0.002352 0.000513 0.000481 17 H 0.012540 0.008742 0.000031 0.000224 18 H -0.000396 0.011100 0.000057 0.000044 19 O 9.090848 0.154589 0.000080 0.000069 20 H 0.154589 0.673930 -0.000007 -0.000064 21 O 0.000080 -0.000007 8.510337 -0.234101 22 O 0.000069 -0.000064 -0.234101 8.613809 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000013 -0.000565 -0.000613 0.000540 -0.000456 0.001808 2 C -0.000565 0.005341 0.000572 0.000008 0.002281 -0.005760 3 H -0.000613 0.000572 0.000880 -0.000147 0.001262 0.000929 4 H 0.000540 0.000008 -0.000147 0.000037 -0.001065 0.001331 5 C -0.000456 0.002281 0.001262 -0.001065 0.013808 -0.019639 6 C 0.001808 -0.005760 0.000929 0.001331 -0.019639 0.027196 7 H -0.000903 0.004905 0.001938 0.000195 0.013791 -0.029461 8 H 0.000430 -0.003260 -0.000929 -0.000142 -0.012494 0.019951 9 C -0.000209 -0.001047 -0.005365 -0.000614 -0.001440 0.015694 10 H 0.000025 0.000954 0.002325 -0.000266 0.006167 -0.025397 11 H -0.000191 0.000370 0.001260 0.000113 0.002757 -0.004556 12 C -0.000193 0.000734 -0.000346 0.000064 0.004210 0.003882 13 H 0.000017 0.000163 0.000059 -0.000001 0.001178 -0.004055 14 H 0.000043 -0.000352 -0.000122 -0.000028 -0.002341 0.000727 15 C 0.000267 -0.003011 -0.000742 -0.000116 -0.006077 0.011648 16 H -0.000063 -0.000592 -0.000843 0.000286 -0.000493 0.005752 17 H -0.000058 0.000744 0.000002 0.000124 0.004175 -0.000962 18 H 0.000066 -0.001145 0.000219 -0.000018 -0.005987 -0.000785 19 O 0.000114 -0.000948 -0.000212 -0.000362 -0.000910 0.004615 20 H -0.000056 0.000533 0.000031 0.000061 0.001148 -0.001274 21 O -0.000023 -0.000038 0.000070 0.000000 0.002085 -0.002005 22 O -0.000075 -0.000001 -0.000341 0.000006 -0.000702 0.001121 7 8 9 10 11 12 1 H -0.000903 0.000430 -0.000209 0.000025 -0.000191 -0.000193 2 C 0.004905 -0.003260 -0.001047 0.000954 0.000370 0.000734 3 H 0.001938 -0.000929 -0.005365 0.002325 0.001260 -0.000346 4 H 0.000195 -0.000142 -0.000614 -0.000266 0.000113 0.000064 5 C 0.013791 -0.012494 -0.001440 0.006167 0.002757 0.004210 6 C -0.029461 0.019951 0.015694 -0.025397 -0.004556 0.003882 7 H 0.020422 -0.020587 -0.006921 0.005693 0.004209 0.011712 8 H -0.020587 0.040458 -0.003222 -0.012151 -0.002637 -0.006531 9 C -0.006921 -0.003222 0.082713 -0.052647 -0.012936 0.010122 10 H 0.005693 -0.012151 -0.052647 0.050890 0.006798 0.016705 11 H 0.004209 -0.002637 -0.012936 0.006798 0.007895 -0.001882 12 C 0.011712 -0.006531 0.010122 0.016705 -0.001882 -0.069524 13 H 0.001528 -0.003981 -0.010584 0.004726 0.001595 0.014161 14 H -0.004249 0.003806 0.006324 -0.008001 -0.001403 0.008669 15 C -0.001762 0.003111 -0.002342 -0.003324 -0.001627 -0.001781 16 H -0.000108 0.000321 -0.001534 -0.001582 -0.000341 -0.001209 17 H 0.001354 -0.004282 0.001452 0.001977 0.000325 0.000231 18 H -0.000692 0.001375 0.000191 -0.000437 -0.000281 -0.000003 19 O -0.000563 0.001346 -0.001281 -0.000273 -0.000162 -0.000667 20 H 0.000911 -0.001608 0.000315 0.000125 0.000083 0.000185 21 O 0.000310 -0.000795 -0.016361 0.028142 -0.001639 -0.017762 22 O -0.000083 0.000347 0.010699 -0.012183 0.001945 0.013699 13 14 15 16 17 18 1 H 0.000017 0.000043 0.000267 -0.000063 -0.000058 0.000066 2 C 0.000163 -0.000352 -0.003011 -0.000592 0.000744 -0.001145 3 H 0.000059 -0.000122 -0.000742 -0.000843 0.000002 0.000219 4 H -0.000001 -0.000028 -0.000116 0.000286 0.000124 -0.000018 5 C 0.001178 -0.002341 -0.006077 -0.000493 0.004175 -0.005987 6 C -0.004055 0.000727 0.011648 0.005752 -0.000962 -0.000785 7 H 0.001528 -0.004249 -0.001762 -0.000108 0.001354 -0.000692 8 H -0.003981 0.003806 0.003111 0.000321 -0.004282 0.001375 9 C -0.010584 0.006324 -0.002342 -0.001534 0.001452 0.000191 10 H 0.004726 -0.008001 -0.003324 -0.001582 0.001977 -0.000437 11 H 0.001595 -0.001403 -0.001627 -0.000341 0.000325 -0.000281 12 C 0.014161 0.008669 -0.001781 -0.001209 0.000231 -0.000003 13 H 0.004073 -0.001754 -0.000158 0.000026 0.000050 0.000013 14 H -0.001754 -0.001150 0.000509 0.000182 -0.000063 0.000021 15 C -0.000158 0.000509 0.005266 0.001243 -0.005352 0.005026 16 H 0.000026 0.000182 0.001243 -0.000993 -0.001857 0.002467 17 H 0.000050 -0.000063 -0.005352 -0.001857 0.005270 -0.002830 18 H 0.000013 0.000021 0.005026 0.002467 -0.002830 0.002185 19 O -0.000019 0.000130 -0.000083 -0.000326 -0.000770 0.001081 20 H -0.000012 -0.000030 -0.000539 -0.000089 0.000530 -0.000425 21 O -0.005065 0.004462 -0.000586 -0.000563 0.000039 0.000021 22 O 0.002441 -0.009731 0.000197 0.000273 -0.000017 -0.000016 19 20 21 22 1 H 0.000114 -0.000056 -0.000023 -0.000075 2 C -0.000948 0.000533 -0.000038 -0.000001 3 H -0.000212 0.000031 0.000070 -0.000341 4 H -0.000362 0.000061 0.000000 0.000006 5 C -0.000910 0.001148 0.002085 -0.000702 6 C 0.004615 -0.001274 -0.002005 0.001121 7 H -0.000563 0.000911 0.000310 -0.000083 8 H 0.001346 -0.001608 -0.000795 0.000347 9 C -0.001281 0.000315 -0.016361 0.010699 10 H -0.000273 0.000125 0.028142 -0.012183 11 H -0.000162 0.000083 -0.001639 0.001945 12 C -0.000667 0.000185 -0.017762 0.013699 13 H -0.000019 -0.000012 -0.005065 0.002441 14 H 0.000130 -0.000030 0.004462 -0.009731 15 C -0.000083 -0.000539 -0.000586 0.000197 16 H -0.000326 -0.000089 -0.000563 0.000273 17 H -0.000770 0.000530 0.000039 -0.000017 18 H 0.001081 -0.000425 0.000021 -0.000016 19 O -0.000052 -0.000328 -0.000070 0.000014 20 H -0.000328 0.000345 0.000017 0.000002 21 O -0.000070 0.000017 0.439487 -0.147195 22 O 0.000014 0.000002 -0.147195 0.851681 Mulliken charges and spin densities: 1 2 1 H 0.234605 -0.000107 2 C -1.219497 -0.000116 3 H 0.386354 -0.000114 4 H 0.207174 0.000009 5 C 1.999631 0.001261 6 C -0.674161 0.000759 7 H 0.249374 0.001638 8 H 0.289179 -0.001472 9 C -0.329208 0.011008 10 H 0.179640 0.008263 11 H 0.249399 -0.000308 12 C -0.244655 -0.015524 13 H 0.238834 0.004400 14 H 0.311106 -0.004352 15 C -1.402145 -0.000235 16 H 0.347452 -0.000043 17 H 0.288003 0.000081 18 H 0.190651 0.000044 19 O -0.901512 0.000273 20 H 0.153242 -0.000075 21 O -0.222991 0.282531 22 O -0.330476 0.712078 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.391363 -0.000328 5 C 1.999631 0.001261 6 C -0.135608 0.000925 9 C 0.099831 0.018963 12 C 0.305285 -0.015477 15 C -0.576039 -0.000153 19 O -0.748270 0.000198 21 O -0.222991 0.282531 22 O -0.330476 0.712078 Electronic spatial extent (au): = 1893.6169 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5788 Y= -2.0724 Z= 0.4880 Tot= 2.6506 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.9059 YY= -52.4766 ZZ= -56.8127 XY= -2.4163 XZ= -5.6171 YZ= 0.5387 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1742 YY= 8.2552 ZZ= 3.9190 XY= -2.4163 XZ= -5.6171 YZ= 0.5387 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.9862 YYY= -9.8218 ZZZ= -2.0708 XYY= -5.3200 XXY= -19.5356 XXZ= 3.6610 XZZ= 10.5544 YZZ= 0.7861 YYZ= -1.7230 XYZ= 0.8835 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2055.3365 YYYY= -286.4457 ZZZZ= -252.8409 XXXY= -15.6355 XXXZ= -51.1974 YYYX= 25.4899 YYYZ= 3.8145 ZZZX= 4.7945 ZZZY= 0.1067 XXYY= -325.9233 XXZZ= -353.4016 YYZZ= -92.6277 XXYZ= 7.7980 YYXZ= 9.1340 ZZXY= 2.1806 N-N= 4.756432092624D+02 E-N=-2.031039210629D+03 KE= 4.590192313162D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00517 0.00185 0.00172 2 C(13) -0.00002 -0.01723 -0.00615 -0.00575 3 H(1) 0.00001 0.03640 0.01299 0.01214 4 H(1) 0.00000 -0.01874 -0.00669 -0.00625 5 C(13) 0.00058 0.64953 0.23177 0.21666 6 C(13) -0.00083 -0.93658 -0.33420 -0.31241 7 H(1) 0.00001 0.02442 0.00871 0.00814 8 H(1) 0.00010 0.46169 0.16474 0.15400 9 C(13) 0.00596 6.70236 2.39157 2.23567 10 H(1) -0.00018 -0.79525 -0.28376 -0.26527 11 H(1) -0.00012 -0.54327 -0.19385 -0.18122 12 C(13) -0.01056 -11.87662 -4.23787 -3.96161 13 H(1) 0.00035 1.56858 0.55971 0.52322 14 H(1) 0.00274 12.26321 4.37582 4.09057 15 C(13) -0.00003 -0.03410 -0.01217 -0.01137 16 H(1) 0.00000 0.00389 0.00139 0.00130 17 H(1) 0.00000 0.00622 0.00222 0.00207 18 H(1) 0.00000 -0.01531 -0.00546 -0.00511 19 O(17) 0.00000 0.00132 0.00047 0.00044 20 H(1) 0.00000 -0.01549 -0.00553 -0.00517 21 O(17) 0.04054 -24.57622 -8.76941 -8.19774 22 O(17) 0.03796 -23.00886 -8.21013 -7.67493 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001393 -0.000722 -0.000671 2 Atom 0.001697 -0.000782 -0.000915 3 Atom 0.002079 -0.000774 -0.001306 4 Atom 0.000993 -0.000441 -0.000552 5 Atom 0.002410 -0.001164 -0.001246 6 Atom 0.003732 -0.001993 -0.001739 7 Atom 0.002407 -0.001595 -0.000812 8 Atom 0.002002 -0.000478 -0.001524 9 Atom 0.018139 -0.001906 -0.016233 10 Atom 0.006359 -0.004986 -0.001373 11 Atom 0.012827 -0.004619 -0.008208 12 Atom 0.009630 -0.001057 -0.008573 13 Atom 0.000275 0.006094 -0.006369 14 Atom 0.000782 -0.003305 0.002523 15 Atom 0.001391 -0.000746 -0.000644 16 Atom 0.001550 -0.001016 -0.000534 17 Atom 0.001047 -0.000512 -0.000535 18 Atom 0.000869 -0.000478 -0.000391 19 Atom 0.002318 -0.001144 -0.001174 20 Atom 0.000832 -0.000317 -0.000515 21 Atom 0.006436 -0.432701 0.426265 22 Atom 0.003462 -0.774690 0.771227 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000525 0.000681 -0.000185 2 Atom -0.000478 0.000277 -0.000018 3 Atom -0.001155 -0.000086 0.000030 4 Atom -0.000353 0.000049 -0.000010 5 Atom -0.000148 -0.000252 0.000137 6 Atom 0.001412 0.001615 0.000175 7 Atom 0.000951 0.001824 0.000451 8 Atom 0.001936 0.000483 0.000321 9 Atom -0.014206 -0.003485 0.002863 10 Atom 0.002141 -0.005467 -0.000904 11 Atom -0.001975 0.000309 -0.000766 12 Atom 0.009095 0.008129 0.003512 13 Atom 0.011039 0.002091 0.003877 14 Atom 0.007317 0.011914 0.007090 15 Atom 0.000261 -0.000543 -0.000056 16 Atom 0.000081 -0.001130 -0.000031 17 Atom 0.000545 -0.000514 -0.000172 18 Atom 0.000062 -0.000348 -0.000014 19 Atom 0.000293 0.000078 -0.000034 20 Atom 0.000417 0.000159 0.000032 21 Atom -0.542852 -0.954212 0.726010 22 Atom -1.086784 -1.857208 1.324565 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0009 -0.475 -0.170 -0.159 -0.1404 0.4985 0.8555 1 H(1) Bbb -0.0008 -0.444 -0.159 -0.148 0.3304 0.8381 -0.4341 Bcc 0.0017 0.920 0.328 0.307 0.9333 -0.2217 0.2824 Baa -0.0010 -0.128 -0.046 -0.043 -0.1575 -0.3365 0.9284 2 C(13) Bbb -0.0009 -0.115 -0.041 -0.038 0.1340 0.9242 0.3577 Bcc 0.0018 0.243 0.087 0.081 0.9784 -0.1807 0.1005 Baa -0.0013 -0.698 -0.249 -0.233 0.0229 -0.0069 0.9997 3 H(1) Bbb -0.0012 -0.631 -0.225 -0.211 0.3338 0.9426 -0.0012 Bcc 0.0025 1.329 0.474 0.443 0.9424 -0.3337 -0.0239 Baa -0.0006 -0.295 -0.105 -0.098 -0.0421 -0.0448 0.9981 4 H(1) Bbb -0.0005 -0.279 -0.100 -0.093 0.2251 0.9729 0.0531 Bcc 0.0011 0.574 0.205 0.192 0.9734 -0.2269 0.0309 Baa -0.0014 -0.181 -0.065 -0.060 0.0323 -0.5731 0.8189 5 C(13) Bbb -0.0011 -0.145 -0.052 -0.048 0.0757 0.8183 0.5697 Bcc 0.0024 0.327 0.117 0.109 0.9966 -0.0436 -0.0698 Baa -0.0024 -0.328 -0.117 -0.110 -0.3184 0.7842 0.5326 6 C(13) Bbb -0.0020 -0.273 -0.097 -0.091 -0.0836 -0.5829 0.8083 Bcc 0.0045 0.601 0.215 0.201 0.9443 0.2128 0.2511 Baa -0.0018 -0.969 -0.346 -0.323 -0.1419 0.9735 -0.1793 7 H(1) Bbb -0.0016 -0.871 -0.311 -0.291 -0.4293 0.1027 0.8973 Bcc 0.0034 1.841 0.657 0.614 0.8920 0.2043 0.4033 Baa -0.0016 -0.866 -0.309 -0.289 0.1437 -0.4845 0.8629 8 H(1) Bbb -0.0015 -0.805 -0.287 -0.269 -0.4716 0.7330 0.4901 Bcc 0.0031 1.671 0.596 0.557 0.8700 0.4774 0.1232 Baa -0.0168 -2.256 -0.805 -0.752 0.0349 -0.1564 0.9871 9 C(13) Bbb -0.0092 -1.228 -0.438 -0.410 0.4704 0.8740 0.1219 Bcc 0.0260 3.484 1.243 1.162 0.8817 -0.4601 -0.1040 Baa -0.0054 -2.872 -1.025 -0.958 -0.2069 0.9764 -0.0620 10 H(1) Bbb -0.0042 -2.228 -0.795 -0.743 0.4317 0.1480 0.8898 Bcc 0.0096 5.100 1.820 1.701 0.8780 0.1573 -0.4521 Baa -0.0084 -4.463 -1.593 -1.489 0.0046 0.2026 0.9792 11 H(1) Bbb -0.0047 -2.502 -0.893 -0.835 0.1133 0.9729 -0.2018 Bcc 0.0131 6.965 2.485 2.323 0.9936 -0.1118 0.0185 Baa -0.0117 -1.567 -0.559 -0.523 -0.3543 -0.0057 0.9351 12 C(13) Bbb -0.0061 -0.819 -0.292 -0.273 -0.4317 0.8881 -0.1581 Bcc 0.0178 2.386 0.851 0.796 0.8295 0.4597 0.3172 Baa -0.0086 -4.583 -1.635 -1.529 0.6531 -0.6096 0.4493 13 H(1) Bbb -0.0069 -3.669 -1.309 -1.224 -0.4698 0.1392 0.8717 Bcc 0.0155 8.252 2.945 2.753 0.5940 0.7804 0.1954 Baa -0.0104 -5.546 -1.979 -1.850 0.7712 -0.1878 -0.6082 14 H(1) Bbb -0.0080 -4.258 -1.519 -1.420 -0.1350 0.8855 -0.4446 Bcc 0.0184 9.804 3.498 3.270 0.6221 0.4250 0.6576 Baa -0.0008 -0.106 -0.038 -0.035 0.2562 -0.6503 0.7152 15 C(13) Bbb -0.0008 -0.103 -0.037 -0.034 0.0740 0.7509 0.6562 Bcc 0.0016 0.209 0.075 0.070 0.9638 0.1152 -0.2405 Baa -0.0010 -0.550 -0.196 -0.183 0.3900 -0.3069 0.8682 16 H(1) Bbb -0.0010 -0.542 -0.194 -0.181 0.0986 0.9513 0.2920 Bcc 0.0020 1.092 0.390 0.364 0.9155 0.0283 -0.4012 Baa -0.0007 -0.371 -0.132 -0.124 0.0328 0.6284 0.7772 17 H(1) Bbb -0.0007 -0.361 -0.129 -0.121 -0.3973 0.7217 -0.5668 Bcc 0.0014 0.732 0.261 0.244 0.9171 0.2902 -0.2734 Baa -0.0005 -0.257 -0.092 -0.086 0.2182 -0.6437 0.7335 18 H(1) Bbb -0.0005 -0.255 -0.091 -0.085 0.1280 0.7640 0.6324 Bcc 0.0010 0.513 0.183 0.171 0.9675 0.0441 -0.2491 Baa -0.0012 0.088 0.031 0.029 -0.0720 0.6723 0.7367 19 O(17) Bbb -0.0011 0.082 0.029 0.027 -0.0471 0.7355 -0.6758 Bcc 0.0023 -0.170 -0.061 -0.057 0.9963 0.0834 0.0213 Baa -0.0005 -0.286 -0.102 -0.095 -0.1645 0.1698 0.9717 20 H(1) Bbb -0.0004 -0.239 -0.085 -0.080 -0.2792 0.9368 -0.2109 Bcc 0.0010 0.525 0.187 0.175 0.9461 0.3060 0.1067 Baa -0.8468 61.271 21.863 20.438 -0.0084 0.8659 -0.5001 21 O(17) Bbb -0.7509 54.338 19.389 18.125 0.8231 0.2900 0.4883 Bcc 1.5977 -115.609 -41.252 -38.563 -0.5679 0.4075 0.7151 Baa -1.5429 111.646 39.838 37.241 0.3826 0.9002 -0.2082 22 O(17) Bbb -1.5082 109.130 38.940 36.402 0.7218 -0.1506 0.6756 Bcc 3.0511 -220.776 -78.778 -73.643 -0.5768 0.4087 0.7073 --------------------------------------------------------------------------------- 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 -0.000259330 -0.000910754 0.002959939 2 6 0.000319549 -0.001842081 0.000508473 3 1 -0.001735716 -0.002012824 -0.001273296 4 1 0.002746340 -0.001401885 -0.000407425 5 6 -0.002798239 -0.001989141 -0.002470305 6 6 -0.000008487 0.000837519 0.000842686 7 1 -0.000046482 -0.000142413 0.003139880 8 1 0.000094076 0.003164926 -0.000062809 9 6 -0.000433494 -0.000644784 -0.000853683 10 1 -0.000244532 0.000360485 -0.003172466 11 1 -0.000598356 -0.002885437 0.000115197 12 6 0.003895799 0.003149576 0.003340468 13 1 -0.000600058 0.003124739 -0.000545569 14 1 -0.000927452 -0.000434932 0.002770181 15 6 0.000607510 0.000196028 -0.001464459 16 1 -0.001586022 -0.001054104 -0.002321401 17 1 0.000183247 0.002981997 -0.001326187 18 1 0.002794463 -0.000843981 -0.001190216 19 8 0.005536156 -0.004557304 0.006126191 20 1 0.001272961 0.008589898 -0.001063321 21 8 -0.001377215 0.015187502 -0.009107252 22 8 -0.006834718 -0.018873031 0.005455375 ------------------------------------------------------------------- Cartesian Forces: Max 0.018873031 RMS 0.004068556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020749295 RMS 0.003138281 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 0.00283 0.00293 0.00359 0.00450 Eigenvalues --- 0.00869 0.01115 0.03116 0.03707 0.03979 Eigenvalues --- 0.04675 0.04861 0.04959 0.05379 0.05400 Eigenvalues --- 0.05498 0.05596 0.05711 0.06032 0.06759 Eigenvalues --- 0.08076 0.08907 0.11716 0.11990 0.12616 Eigenvalues --- 0.13795 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16260 0.16658 Eigenvalues --- 0.21905 0.21986 0.22056 0.25000 0.27805 Eigenvalues --- 0.28828 0.28901 0.29354 0.29996 0.33610 Eigenvalues --- 0.33947 0.33982 0.34132 0.34260 0.34289 Eigenvalues --- 0.34311 0.34311 0.34354 0.34372 0.34391 Eigenvalues --- 0.34412 0.36690 0.39093 0.53942 0.60886 RFO step: Lambda=-2.75202638D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03154929 RMS(Int)= 0.00011522 Iteration 2 RMS(Cart)= 0.00014856 RMS(Int)= 0.00001266 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06808 -0.00307 0.00000 -0.00887 -0.00887 2.05921 R2 2.06675 -0.00288 0.00000 -0.00831 -0.00831 2.05844 R3 2.06706 -0.00308 0.00000 -0.00890 -0.00890 2.05817 R4 2.89270 -0.00644 0.00000 -0.02174 -0.02174 2.87096 R5 2.92568 -0.00784 0.00000 -0.02793 -0.02793 2.89774 R6 2.90210 -0.00669 0.00000 -0.02293 -0.02293 2.87917 R7 2.72805 -0.00939 0.00000 -0.02385 -0.02385 2.70419 R8 2.07360 -0.00312 0.00000 -0.00912 -0.00912 2.06449 R9 2.07994 -0.00314 0.00000 -0.00927 -0.00927 2.07067 R10 2.90363 -0.00714 0.00000 -0.02453 -0.02453 2.87911 R11 2.07108 -0.00318 0.00000 -0.00923 -0.00923 2.06185 R12 2.06893 -0.00292 0.00000 -0.00846 -0.00846 2.06047 R13 2.87972 -0.00643 0.00000 -0.02124 -0.02124 2.85847 R14 2.06809 -0.00317 0.00000 -0.00917 -0.00917 2.05892 R15 2.06641 -0.00290 0.00000 -0.00835 -0.00835 2.05806 R16 2.76316 -0.00965 0.00000 -0.02610 -0.02610 2.73706 R17 2.06846 -0.00291 0.00000 -0.00842 -0.00842 2.06004 R18 2.07420 -0.00318 0.00000 -0.00930 -0.00930 2.06489 R19 2.06737 -0.00311 0.00000 -0.00898 -0.00898 2.05839 R20 1.82784 -0.00869 0.00000 -0.01602 -0.01602 1.81182 R21 2.50246 -0.02075 0.00000 -0.03393 -0.03393 2.46853 A1 1.89795 0.00051 0.00000 0.00211 0.00210 1.90005 A2 1.88718 0.00052 0.00000 0.00475 0.00475 1.89193 A3 1.92677 -0.00041 0.00000 -0.00227 -0.00227 1.92450 A4 1.89053 0.00048 0.00000 0.00246 0.00245 1.89298 A5 1.94664 -0.00077 0.00000 -0.00549 -0.00550 1.94114 A6 1.91343 -0.00027 0.00000 -0.00113 -0.00114 1.91229 A7 1.95479 -0.00029 0.00000 -0.00512 -0.00517 1.94962 A8 1.93808 0.00006 0.00000 -0.00261 -0.00268 1.93540 A9 1.82202 0.00038 0.00000 0.00816 0.00817 1.83019 A10 1.95741 -0.00042 0.00000 -0.00727 -0.00731 1.95011 A11 1.87849 0.00024 0.00000 0.00440 0.00442 1.88292 A12 1.90656 0.00010 0.00000 0.00413 0.00415 1.91070 A13 1.86779 0.00110 0.00000 0.00465 0.00464 1.87243 A14 1.88095 0.00081 0.00000 0.00158 0.00155 1.88251 A15 2.03204 -0.00313 0.00000 -0.01609 -0.01611 2.01593 A16 1.85743 -0.00026 0.00000 0.00614 0.00611 1.86354 A17 1.91576 0.00074 0.00000 0.00243 0.00243 1.91819 A18 1.90196 0.00095 0.00000 0.00313 0.00309 1.90506 A19 1.93413 0.00018 0.00000 -0.00101 -0.00101 1.93313 A20 1.93291 0.00018 0.00000 -0.00113 -0.00112 1.93179 A21 1.93923 -0.00143 0.00000 -0.00754 -0.00754 1.93169 A22 1.87619 -0.00008 0.00000 0.00343 0.00342 1.87961 A23 1.89465 0.00062 0.00000 0.00353 0.00352 1.89816 A24 1.88470 0.00060 0.00000 0.00326 0.00324 1.88794 A25 1.95982 -0.00015 0.00000 -0.00159 -0.00159 1.95823 A26 1.96228 -0.00040 0.00000 -0.00478 -0.00478 1.95750 A27 1.93885 -0.00086 0.00000 -0.00358 -0.00358 1.93528 A28 1.91889 0.00017 0.00000 0.00116 0.00114 1.92003 A29 1.80503 0.00069 0.00000 0.00610 0.00609 1.81113 A30 1.87070 0.00067 0.00000 0.00381 0.00380 1.87449 A31 1.95243 -0.00082 0.00000 -0.00545 -0.00547 1.94696 A32 1.93745 -0.00076 0.00000 -0.00471 -0.00472 1.93272 A33 1.91500 -0.00037 0.00000 -0.00182 -0.00183 1.91317 A34 1.88125 0.00075 0.00000 0.00375 0.00373 1.88499 A35 1.88761 0.00062 0.00000 0.00385 0.00384 1.89145 A36 1.88817 0.00068 0.00000 0.00503 0.00503 1.89320 A37 1.90112 -0.00188 0.00000 -0.01156 -0.01156 1.88955 A38 1.94750 -0.00363 0.00000 -0.01435 -0.01435 1.93315 D1 0.95795 0.00023 0.00000 0.00431 0.00431 0.96226 D2 -3.12191 -0.00050 0.00000 -0.01134 -0.01133 -3.13324 D3 -1.06949 -0.00013 0.00000 -0.00311 -0.00310 -1.07260 D4 -1.15419 0.00038 0.00000 0.00688 0.00687 -1.14732 D5 1.04914 -0.00035 0.00000 -0.00877 -0.00877 1.04037 D6 3.10156 0.00002 0.00000 -0.00055 -0.00054 3.10101 D7 3.03517 0.00046 0.00000 0.00806 0.00806 3.04322 D8 -1.04469 -0.00028 0.00000 -0.00759 -0.00759 -1.05228 D9 1.00773 0.00009 0.00000 0.00064 0.00064 1.00837 D10 -1.03548 0.00001 0.00000 -0.00243 -0.00241 -1.03789 D11 -3.02716 -0.00061 0.00000 -0.01254 -0.01253 -3.03968 D12 1.11411 -0.00031 0.00000 -0.00665 -0.00665 1.10747 D13 3.05494 0.00048 0.00000 0.01084 0.01083 3.06577 D14 1.06326 -0.00014 0.00000 0.00073 0.00072 1.06398 D15 -1.07865 0.00016 0.00000 0.00662 0.00660 -1.07205 D16 0.95748 0.00045 0.00000 0.00724 0.00724 0.96472 D17 -1.03420 -0.00017 0.00000 -0.00287 -0.00287 -1.03707 D18 3.10707 0.00013 0.00000 0.00302 0.00301 3.11008 D19 -1.05245 0.00037 0.00000 0.00950 0.00949 -1.04296 D20 3.12856 0.00050 0.00000 0.01169 0.01168 3.14024 D21 1.04248 0.00038 0.00000 0.00958 0.00958 1.05206 D22 1.14942 -0.00029 0.00000 -0.00498 -0.00497 1.14445 D23 -0.95275 -0.00016 0.00000 -0.00279 -0.00279 -0.95554 D24 -3.03883 -0.00028 0.00000 -0.00490 -0.00489 -3.04372 D25 -3.05270 -0.00018 0.00000 -0.00132 -0.00132 -3.05402 D26 1.12831 -0.00006 0.00000 0.00087 0.00087 1.12918 D27 -0.95777 -0.00018 0.00000 -0.00123 -0.00123 -0.95900 D28 -3.08046 -0.00011 0.00000 -0.00043 -0.00042 -3.08088 D29 1.12283 -0.00008 0.00000 -0.00075 -0.00076 1.12208 D30 -1.00649 0.00022 0.00000 0.00294 0.00294 -1.00355 D31 1.06195 -0.00001 0.00000 -0.00100 -0.00101 1.06095 D32 -1.01864 -0.00014 0.00000 -0.00391 -0.00390 -1.02255 D33 -3.11325 -0.00006 0.00000 -0.00228 -0.00229 -3.11553 D34 -3.09673 -0.00023 0.00000 -0.00457 -0.00457 -3.10131 D35 1.10585 -0.00036 0.00000 -0.00748 -0.00747 1.09838 D36 -0.98875 -0.00029 0.00000 -0.00585 -0.00585 -0.99460 D37 -1.06897 0.00041 0.00000 0.00594 0.00594 -1.06303 D38 3.13362 0.00028 0.00000 0.00304 0.00304 3.13666 D39 1.03901 0.00035 0.00000 0.00466 0.00466 1.04368 D40 -1.09868 0.00014 0.00000 0.00215 0.00215 -1.09653 D41 1.07622 -0.00006 0.00000 -0.00129 -0.00129 1.07494 D42 -3.11057 -0.00009 0.00000 -0.00218 -0.00218 -3.11275 D43 1.03241 -0.00013 0.00000 -0.00157 -0.00158 1.03083 D44 -3.07587 -0.00034 0.00000 -0.00501 -0.00502 -3.08089 D45 -0.97948 -0.00036 0.00000 -0.00591 -0.00591 -0.98539 D46 3.06150 0.00041 0.00000 0.00608 0.00609 3.06758 D47 -1.04678 0.00021 0.00000 0.00264 0.00265 -1.04413 D48 1.04961 0.00019 0.00000 0.00175 0.00176 1.05137 D49 -1.32742 0.00031 0.00000 0.01801 0.01801 -1.30941 D50 2.84985 0.00051 0.00000 0.01812 0.01813 2.86798 D51 0.82251 -0.00027 0.00000 0.01240 0.01238 0.83490 Item Value Threshold Converged? Maximum Force 0.020749 0.000450 NO RMS Force 0.003138 0.000300 NO Maximum Displacement 0.157518 0.001800 NO RMS Displacement 0.031511 0.001200 NO Predicted change in Energy=-1.389563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.675583 1.697519 -1.397692 2 6 0 -1.859564 1.526860 -0.337291 3 1 0 -1.115694 2.072852 0.241569 4 1 0 -2.844829 1.920679 -0.091579 5 6 0 -1.814247 0.040133 -0.027943 6 6 0 -0.494879 -0.594133 -0.484399 7 1 0 -0.414300 -0.435450 -1.562284 8 1 0 -0.570649 -1.676136 -0.328860 9 6 0 0.757500 -0.075648 0.211266 10 1 0 0.709599 -0.264038 1.284895 11 1 0 0.860190 1.000347 0.067880 12 6 0 1.994000 -0.745863 -0.345467 13 1 0 1.993942 -1.821105 -0.169596 14 1 0 2.129237 -0.541837 -1.406679 15 6 0 -2.081561 -0.215646 1.450045 16 1 0 -1.344359 0.279925 2.081961 17 1 0 -2.049742 -1.285610 1.669470 18 1 0 -3.068821 0.161530 1.713732 19 8 0 -2.869147 -0.529644 -0.809157 20 1 0 -2.919977 -1.465732 -0.608163 21 8 0 3.183975 -0.284579 0.339377 22 8 0 3.503730 0.920982 -0.048923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089689 0.000000 3 H 1.772436 1.089280 0.000000 4 H 1.767164 1.089135 1.767499 0.000000 5 C 2.154615 1.519246 2.166232 2.145368 0.000000 6 C 2.734928 2.526384 2.832887 3.464224 1.533420 7 H 2.483441 2.727646 3.168189 3.690771 2.130782 8 H 3.707402 3.452617 3.831107 4.262075 2.140717 9 C 3.413613 3.117366 2.850583 4.129626 2.585442 10 H 4.090607 3.526954 3.143450 4.393362 2.861095 11 H 3.010663 2.799722 2.254895 3.820943 2.843204 12 C 4.532453 4.473846 4.237920 5.530748 3.901456 13 H 5.230138 5.107495 5.000180 6.117250 4.241058 14 H 4.414912 4.618834 4.481395 5.703929 4.217898 15 C 3.454652 2.506029 2.762342 2.742820 1.523591 16 H 3.771905 2.770030 2.579519 3.109302 2.174855 17 H 4.294943 3.460238 3.767043 3.743493 2.166625 18 H 3.739162 2.744654 3.104049 2.530598 2.149913 19 O 2.594460 2.339043 3.309322 2.553349 1.430998 20 H 3.489703 3.186449 4.061904 3.426410 1.956252 21 O 5.528239 5.401526 4.904509 6.433923 5.022210 22 O 5.408093 5.405106 4.769724 6.426929 5.390475 6 7 8 9 10 6 C 0.000000 7 H 1.092479 0.000000 8 H 1.095749 1.756441 0.000000 9 C 1.523558 2.155934 2.148786 0.000000 10 H 2.165671 3.065773 2.497451 1.091085 0.000000 11 H 2.164160 2.518586 3.060763 1.090353 1.761384 12 C 2.497367 2.716047 2.728206 1.512638 2.130710 13 H 2.792632 3.107934 2.573617 2.172664 2.487879 14 H 2.781963 2.550512 3.120530 2.171806 3.055670 15 C 2.530393 3.449956 2.753251 3.100716 2.796460 16 H 2.841091 3.828485 3.199510 2.836150 2.269351 17 H 2.744976 3.720440 2.516655 3.386883 2.967401 18 H 3.468139 4.258538 3.713498 4.117571 3.826417 19 O 2.397243 2.569503 2.613087 3.794726 4.154879 20 H 2.579943 2.872324 2.375210 4.015923 4.266329 21 O 3.782644 4.072673 4.059578 2.438821 2.648956 22 O 4.298149 4.413743 4.839830 2.933045 3.315195 11 12 13 14 15 11 H 0.000000 12 C 2.122647 0.000000 13 H 3.049981 1.089531 0.000000 14 H 2.482566 1.089076 1.784715 0.000000 15 C 3.470291 4.484996 4.670167 5.098832 0.000000 16 H 3.071738 4.253151 4.541816 4.991169 1.090126 17 H 4.032170 4.550071 4.474405 5.242113 1.092695 18 H 4.341610 5.540381 5.754071 6.103400 1.089254 19 O 4.125291 4.889986 5.072134 5.033986 2.413064 20 H 4.563798 4.973369 4.946234 5.194783 2.549878 21 O 2.669218 1.448390 2.009016 2.056056 5.381841 22 O 2.647309 2.268390 3.132582 2.423339 5.893582 16 17 18 19 20 16 H 0.000000 17 H 1.765959 0.000000 18 H 1.767309 1.770507 0.000000 19 O 3.367335 2.717811 2.623463 0.000000 20 H 3.573046 2.444865 2.839249 0.958772 0.000000 21 O 4.884780 5.492086 6.417580 6.165994 6.288974 22 O 5.334379 6.217956 6.847054 6.579957 6.875549 21 22 21 O 0.000000 22 O 1.306292 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.665453 1.690026 -1.406590 2 6 0 -1.846301 1.527730 -0.344339 3 1 0 -1.099030 2.076004 0.227948 4 1 0 -2.829680 1.926000 -0.098247 5 6 0 -1.803886 0.043222 -0.024114 6 6 0 -0.487758 -0.597946 -0.480280 7 1 0 -0.410404 -0.447478 -1.559579 8 1 0 -0.565875 -1.678560 -0.316457 9 6 0 0.768338 -0.077675 0.207301 10 1 0 0.723568 -0.257968 1.282455 11 1 0 0.873401 0.996948 0.055585 12 6 0 2.001165 -0.755313 -0.348593 13 1 0 1.998846 -1.829218 -0.164743 14 1 0 2.133353 -0.559527 -1.411739 15 6 0 -2.066879 -0.200871 1.456623 16 1 0 -1.326231 0.297395 2.082360 17 1 0 -2.037160 -1.269259 1.683879 18 1 0 -3.052237 0.180895 1.720820 19 8 0 -2.862931 -0.529503 -0.797524 20 1 0 -2.915567 -1.463936 -0.589415 21 8 0 3.194670 -0.292155 0.328803 22 8 0 3.516310 0.909632 -0.069512 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5162864 0.6401211 0.6250415 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 480.6967240113 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 = 480.6820651114 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.68D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r048-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003488 -0.000920 0.000384 Ang= 0.42 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) = -462.045273229 A.U. after 17 cycles NFock= 17 Conv=0.25D-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 0.000005572 0.000256710 -0.000022054 2 6 0.000024096 0.000705559 0.000124120 3 1 -0.000371991 0.000217966 -0.000147725 4 1 0.000056511 0.000243431 -0.000065021 5 6 -0.001755343 -0.000543047 -0.001961864 6 6 0.000158160 0.000252972 0.000254767 7 1 0.000180908 -0.000213818 -0.000062678 8 1 0.000140584 -0.000132509 -0.000203292 9 6 0.000183114 -0.000633285 -0.000589790 10 1 0.000137866 0.000035487 -0.000114032 11 1 0.000150978 -0.000258647 0.000048738 12 6 0.002521644 -0.000203494 0.002571027 13 1 -0.000731580 -0.000306587 -0.000364418 14 1 -0.000119101 -0.000252954 -0.000244597 15 6 -0.000198716 0.000095575 0.000960969 16 1 -0.000483990 -0.000096321 0.000126663 17 1 -0.000030913 -0.000045850 0.000220035 18 1 0.000024896 -0.000081122 0.000222633 19 8 0.000879404 -0.000234300 0.001341733 20 1 -0.000565299 0.000064639 -0.000531008 21 8 -0.000669837 0.004324032 -0.003743650 22 8 0.000463038 -0.003194438 0.002179444 ------------------------------------------------------------------- Cartesian Forces: Max 0.004324032 RMS 0.001073908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004298696 RMS 0.000736048 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= -1.30D-03 DEPred=-1.39D-03 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 5.0454D-01 3.0031D-01 Trust test= 9.34D-01 RLast= 1.00D-01 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00283 0.00293 0.00359 0.00450 Eigenvalues --- 0.00868 0.01115 0.03207 0.03754 0.04108 Eigenvalues --- 0.04739 0.04885 0.04991 0.05389 0.05457 Eigenvalues --- 0.05547 0.05626 0.05727 0.06009 0.06674 Eigenvalues --- 0.08006 0.08741 0.11636 0.11933 0.12501 Eigenvalues --- 0.13780 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16190 0.16226 0.16601 Eigenvalues --- 0.21907 0.22038 0.22330 0.24804 0.28105 Eigenvalues --- 0.28857 0.29192 0.29783 0.32147 0.33664 Eigenvalues --- 0.33961 0.34030 0.34154 0.34205 0.34274 Eigenvalues --- 0.34310 0.34337 0.34364 0.34378 0.34396 Eigenvalues --- 0.35501 0.36894 0.38782 0.53187 0.56640 RFO step: Lambda=-2.10976346D-04 EMin= 2.29999853D-03 Quartic linear search produced a step of -0.06570. Iteration 1 RMS(Cart)= 0.01250322 RMS(Int)= 0.00008583 Iteration 2 RMS(Cart)= 0.00009417 RMS(Int)= 0.00000616 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05921 0.00006 0.00058 -0.00111 -0.00053 2.05868 R2 2.05844 -0.00022 0.00055 -0.00181 -0.00127 2.05717 R3 2.05817 0.00002 0.00058 -0.00123 -0.00065 2.05752 R4 2.87096 0.00142 0.00143 0.00137 0.00279 2.87375 R5 2.89774 0.00240 0.00184 0.00399 0.00582 2.90357 R6 2.87917 0.00163 0.00151 0.00192 0.00342 2.88259 R7 2.70419 -0.00061 0.00157 -0.00490 -0.00333 2.70086 R8 2.06449 0.00004 0.00060 -0.00120 -0.00060 2.06388 R9 2.07067 0.00009 0.00061 -0.00109 -0.00048 2.07019 R10 2.87911 0.00131 0.00161 0.00067 0.00228 2.88139 R11 2.06185 -0.00012 0.00061 -0.00168 -0.00107 2.06078 R12 2.06047 -0.00025 0.00056 -0.00190 -0.00134 2.05912 R13 2.85847 0.00089 0.00140 -0.00033 0.00107 2.85954 R14 2.05892 0.00024 0.00060 -0.00067 -0.00006 2.05885 R15 2.05806 0.00018 0.00055 -0.00073 -0.00019 2.05787 R16 2.73706 -0.00055 0.00171 -0.00518 -0.00346 2.73360 R17 2.06004 -0.00030 0.00055 -0.00203 -0.00148 2.05856 R18 2.06489 0.00009 0.00061 -0.00111 -0.00050 2.06440 R19 2.05839 0.00000 0.00059 -0.00129 -0.00070 2.05769 R20 1.81182 -0.00014 0.00105 -0.00256 -0.00150 1.81031 R21 2.46853 -0.00348 0.00223 -0.01022 -0.00799 2.46054 A1 1.90005 -0.00028 -0.00014 -0.00080 -0.00094 1.89910 A2 1.89193 -0.00025 -0.00031 -0.00086 -0.00118 1.89076 A3 1.92450 0.00024 0.00015 0.00127 0.00142 1.92592 A4 1.89298 -0.00037 -0.00016 -0.00217 -0.00233 1.89065 A5 1.94114 0.00041 0.00036 0.00163 0.00199 1.94313 A6 1.91229 0.00021 0.00007 0.00080 0.00088 1.91317 A7 1.94962 0.00017 0.00034 0.00192 0.00227 1.95189 A8 1.93540 -0.00027 0.00018 -0.00181 -0.00163 1.93376 A9 1.83019 0.00005 -0.00054 0.00012 -0.00042 1.82977 A10 1.95011 0.00031 0.00048 0.00181 0.00229 1.95240 A11 1.88292 -0.00007 -0.00029 0.00046 0.00017 1.88308 A12 1.91070 -0.00020 -0.00027 -0.00267 -0.00294 1.90776 A13 1.87243 -0.00056 -0.00030 -0.00015 -0.00045 1.87198 A14 1.88251 -0.00059 -0.00010 -0.00077 -0.00087 1.88164 A15 2.01593 0.00225 0.00106 0.00858 0.00963 2.02557 A16 1.86354 0.00021 -0.00040 -0.00309 -0.00350 1.86004 A17 1.91819 -0.00074 -0.00016 -0.00298 -0.00316 1.91503 A18 1.90506 -0.00069 -0.00020 -0.00237 -0.00259 1.90247 A19 1.93313 -0.00013 0.00007 0.00016 0.00023 1.93336 A20 1.93179 -0.00011 0.00007 0.00002 0.00010 1.93189 A21 1.93169 0.00074 0.00050 0.00235 0.00284 1.93453 A22 1.87961 0.00010 -0.00022 -0.00018 -0.00040 1.87920 A23 1.89816 -0.00029 -0.00023 -0.00090 -0.00113 1.89703 A24 1.88794 -0.00034 -0.00021 -0.00159 -0.00180 1.88614 A25 1.95823 -0.00073 0.00010 -0.00496 -0.00489 1.95334 A26 1.95750 -0.00024 0.00031 -0.00315 -0.00286 1.95465 A27 1.93528 0.00120 0.00024 0.00614 0.00638 1.94166 A28 1.92003 0.00003 -0.00008 -0.00390 -0.00400 1.91603 A29 1.81113 0.00020 -0.00040 0.00651 0.00612 1.81724 A30 1.87449 -0.00040 -0.00025 0.00032 0.00007 1.87457 A31 1.94696 0.00042 0.00036 0.00181 0.00217 1.94913 A32 1.93272 0.00019 0.00031 0.00061 0.00091 1.93364 A33 1.91317 0.00018 0.00012 0.00043 0.00055 1.91373 A34 1.88499 -0.00025 -0.00025 -0.00021 -0.00045 1.88453 A35 1.89145 -0.00036 -0.00025 -0.00193 -0.00219 1.88927 A36 1.89320 -0.00022 -0.00033 -0.00084 -0.00117 1.89202 A37 1.88955 0.00139 0.00076 0.00636 0.00712 1.89667 A38 1.93315 0.00430 0.00094 0.01396 0.01490 1.94805 D1 0.96226 -0.00010 -0.00028 -0.01008 -0.01036 0.95190 D2 -3.13324 0.00022 0.00074 -0.00764 -0.00689 -3.14014 D3 -1.07260 -0.00013 0.00020 -0.01164 -0.01144 -1.08403 D4 -1.14732 -0.00018 -0.00045 -0.01100 -0.01145 -1.15877 D5 1.04037 0.00014 0.00058 -0.00856 -0.00799 1.03238 D6 3.10101 -0.00021 0.00004 -0.01257 -0.01253 3.08848 D7 3.04322 -0.00013 -0.00053 -0.00986 -0.01039 3.03284 D8 -1.05228 0.00019 0.00050 -0.00742 -0.00692 -1.05920 D9 1.00837 -0.00015 -0.00004 -0.01142 -0.01146 0.99691 D10 -1.03789 -0.00018 0.00016 -0.00155 -0.00139 -1.03928 D11 -3.03968 0.00013 0.00082 0.00248 0.00331 -3.03637 D12 1.10747 -0.00005 0.00044 0.00029 0.00073 1.10820 D13 3.06577 -0.00018 -0.00071 -0.00201 -0.00272 3.06305 D14 1.06398 0.00014 -0.00005 0.00203 0.00198 1.06596 D15 -1.07205 -0.00005 -0.00043 -0.00017 -0.00060 -1.07265 D16 0.96472 -0.00008 -0.00048 -0.00010 -0.00058 0.96414 D17 -1.03707 0.00024 0.00019 0.00393 0.00412 -1.03295 D18 3.11008 0.00005 -0.00020 0.00174 0.00154 3.11162 D19 -1.04296 -0.00005 -0.00062 0.01430 0.01368 -1.02928 D20 3.14024 -0.00015 -0.00077 0.01294 0.01217 -3.13078 D21 1.05206 -0.00011 -0.00063 0.01333 0.01270 1.06476 D22 1.14445 0.00019 0.00033 0.01680 0.01713 1.16158 D23 -0.95554 0.00009 0.00018 0.01544 0.01562 -0.93991 D24 -3.04372 0.00013 0.00032 0.01583 0.01615 -3.02757 D25 -3.05402 0.00016 0.00009 0.01676 0.01684 -3.03717 D26 1.12918 0.00006 -0.00006 0.01540 0.01534 1.14452 D27 -0.95900 0.00010 0.00008 0.01579 0.01587 -0.94313 D28 -3.08088 0.00018 0.00003 0.00156 0.00158 -3.07930 D29 1.12208 0.00000 0.00005 -0.00095 -0.00090 1.12118 D30 -1.00355 -0.00021 -0.00019 -0.00183 -0.00203 -1.00557 D31 1.06095 -0.00003 0.00007 -0.00063 -0.00056 1.06039 D32 -1.02255 0.00000 0.00026 -0.00053 -0.00027 -1.02282 D33 -3.11553 0.00001 0.00015 -0.00009 0.00006 -3.11547 D34 -3.10131 0.00027 0.00030 0.00300 0.00330 -3.09801 D35 1.09838 0.00030 0.00049 0.00310 0.00359 1.10197 D36 -0.99460 0.00031 0.00038 0.00354 0.00392 -0.99069 D37 -1.06303 -0.00030 -0.00039 -0.00381 -0.00420 -1.06722 D38 3.13666 -0.00028 -0.00020 -0.00371 -0.00391 3.13275 D39 1.04368 -0.00026 -0.00031 -0.00327 -0.00358 1.04010 D40 -1.09653 0.00041 -0.00014 0.00536 0.00520 -1.09133 D41 1.07494 -0.00030 0.00008 -0.00609 -0.00600 1.06894 D42 -3.11275 -0.00014 0.00014 -0.00358 -0.00343 -3.11618 D43 1.03083 0.00053 0.00010 0.00646 0.00655 1.03738 D44 -3.08089 -0.00018 0.00033 -0.00499 -0.00465 -3.08554 D45 -0.98539 -0.00003 0.00039 -0.00247 -0.00208 -0.98747 D46 3.06758 0.00031 -0.00040 0.00490 0.00449 3.07207 D47 -1.04413 -0.00040 -0.00017 -0.00655 -0.00671 -1.05084 D48 1.05137 -0.00025 -0.00012 -0.00403 -0.00414 1.04722 D49 -1.30941 -0.00003 -0.00118 0.01196 0.01079 -1.29862 D50 2.86798 0.00010 -0.00119 0.01087 0.00966 2.87764 D51 0.83490 0.00015 -0.00081 0.01207 0.01127 0.84616 Item Value Threshold Converged? Maximum Force 0.004299 0.000450 NO RMS Force 0.000736 0.000300 NO Maximum Displacement 0.047284 0.001800 NO RMS Displacement 0.012521 0.001200 NO Predicted change in Energy=-1.121788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.673887 1.703707 -1.393673 2 6 0 -1.869068 1.529858 -0.336085 3 1 0 -1.137995 2.082674 0.251281 4 1 0 -2.859452 1.917177 -0.102432 5 6 0 -1.816614 0.041941 -0.026321 6 6 0 -0.491590 -0.589895 -0.480115 7 1 0 -0.410206 -0.433033 -1.557883 8 1 0 -0.566474 -1.671997 -0.326624 9 6 0 0.766715 -0.076279 0.211099 10 1 0 0.722643 -0.264460 1.284353 11 1 0 0.873111 0.998656 0.067872 12 6 0 2.001183 -0.748810 -0.348878 13 1 0 1.992327 -1.824403 -0.175601 14 1 0 2.128574 -0.547759 -1.411527 15 6 0 -2.090695 -0.213414 1.452369 16 1 0 -1.369381 0.297142 2.089321 17 1 0 -2.042187 -1.281419 1.676916 18 1 0 -3.086048 0.146735 1.707771 19 8 0 -2.866952 -0.531805 -0.807551 20 1 0 -2.919705 -1.467772 -0.610315 21 8 0 3.197613 -0.292756 0.324251 22 8 0 3.526907 0.911320 -0.046069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089408 0.000000 3 H 1.771064 1.088610 0.000000 4 H 1.765910 1.088794 1.765196 0.000000 5 C 2.156731 1.520725 2.168451 2.147048 0.000000 6 C 2.737339 2.532103 2.845242 3.469125 1.536501 7 H 2.487873 2.733863 3.183006 3.693323 2.132901 8 H 3.709492 3.456691 3.841635 4.264995 2.142572 9 C 3.420552 3.134715 2.879342 4.149850 2.596909 10 H 4.097421 3.544342 3.168319 4.417479 2.873948 11 H 3.020001 2.822215 2.292003 3.847689 2.856361 12 C 4.540107 4.491251 4.269886 5.549234 3.912148 13 H 5.231863 5.117343 5.024579 6.127360 4.244238 14 H 4.419064 4.631869 4.511605 5.715772 4.222684 15 C 3.456738 2.507326 2.760846 2.747328 1.525402 16 H 3.768607 2.766202 2.572947 3.106221 2.177404 17 H 4.298272 3.461997 3.763923 3.750336 2.168682 18 H 3.746641 2.751621 3.108719 2.542173 2.151632 19 O 2.600857 2.338484 3.308461 2.548483 1.429235 20 H 3.496282 3.188232 4.064788 3.423369 1.958849 21 O 5.537927 5.424870 4.944238 6.461726 5.037598 22 O 5.430669 5.439048 4.818900 6.465331 5.413819 6 7 8 9 10 6 C 0.000000 7 H 1.092160 0.000000 8 H 1.095496 1.753696 0.000000 9 C 1.524766 2.154464 2.147756 0.000000 10 H 2.166476 3.064322 2.497645 1.090518 0.000000 11 H 2.164762 2.517879 3.059480 1.089641 1.760093 12 C 2.501279 2.715917 2.728669 1.513203 2.129954 13 H 2.790445 3.101416 2.567781 2.169701 2.485354 14 H 2.781109 2.545583 3.115158 2.170223 3.053632 15 C 2.536408 3.454546 2.759625 3.118389 2.818813 16 H 2.856458 3.841259 3.218534 2.868810 2.310830 17 H 2.745057 3.721162 2.518820 3.389825 2.971969 18 H 3.472849 4.261544 3.714135 4.139269 3.854153 19 O 2.398527 2.570671 2.612188 3.801143 4.163259 20 H 2.585219 2.875091 2.379051 4.025005 4.278367 21 O 3.787547 4.071666 4.061317 2.443139 2.654820 22 O 4.311654 4.426480 4.848506 2.942812 3.319093 11 12 13 14 15 11 H 0.000000 12 C 2.121289 0.000000 13 H 3.046570 1.089497 0.000000 14 H 2.481172 1.088978 1.782105 0.000000 15 C 3.488566 4.502733 4.681521 5.110374 0.000000 16 H 3.099540 4.289468 4.575140 5.020507 1.089344 17 H 4.035682 4.553719 4.472578 5.241373 1.092433 18 H 4.369208 5.559832 5.763885 6.115933 1.088883 19 O 4.134821 4.894508 5.067816 5.031930 2.410640 20 H 4.574784 4.979999 4.944110 5.193601 2.552516 21 O 2.671476 1.446558 2.012090 2.054457 5.407878 22 O 2.657677 2.274985 3.139410 2.439000 5.921807 16 17 18 19 20 16 H 0.000000 17 H 1.764824 0.000000 18 H 1.764979 1.769243 0.000000 19 O 3.364779 2.723001 2.614433 0.000000 20 H 3.578612 2.456866 2.829809 0.957976 0.000000 21 O 4.931621 5.501151 6.449161 6.173902 6.298861 22 O 5.376871 6.228290 6.884165 6.598780 6.894727 21 22 21 O 0.000000 22 O 1.302064 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.668347 1.683521 -1.417781 2 6 0 -1.861901 1.525763 -0.357376 3 1 0 -1.129491 2.086857 0.220396 4 1 0 -2.851639 1.917248 -0.127963 5 6 0 -1.809937 0.042646 -0.025312 6 6 0 -0.486087 -0.596878 -0.471702 7 1 0 -0.406374 -0.456330 -1.551843 8 1 0 -0.561444 -1.676492 -0.301800 9 6 0 0.773701 -0.073781 0.209632 10 1 0 0.731271 -0.245738 1.285671 11 1 0 0.880582 0.998800 0.050050 12 6 0 2.006792 -0.755532 -0.342168 13 1 0 1.997500 -1.828386 -0.152688 14 1 0 2.132567 -0.570605 -1.407933 15 6 0 -2.081752 -0.190208 1.457505 16 1 0 -1.359046 0.329385 2.085510 17 1 0 -2.033591 -1.254743 1.698040 18 1 0 -3.076441 0.174440 1.709081 19 8 0 -2.861945 -0.542074 -0.796086 20 1 0 -2.915001 -1.474926 -0.584683 21 8 0 3.204636 -0.290221 0.322052 22 8 0 3.534128 0.907909 -0.066908 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5183459 0.6358484 0.6208785 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 480.0666731317 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 = 480.0520362592 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.68D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r048-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003565 0.000458 -0.000433 Ang= 0.41 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) = -462.045374050 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000026342 0.000133599 -0.000258070 2 6 0.000264161 0.000002533 -0.000030378 3 1 0.000281944 0.000139476 0.000140117 4 1 -0.000244226 0.000058719 0.000055805 5 6 -0.000750731 -0.000280638 -0.000558569 6 6 0.000158482 0.000185170 0.000195296 7 1 -0.000056606 0.000041727 -0.000327873 8 1 -0.000117194 -0.000311413 0.000016700 9 6 -0.000386794 0.000177089 -0.000039550 10 1 -0.000089305 0.000030714 0.000409885 11 1 -0.000120081 0.000440513 0.000064057 12 6 0.000803153 0.000375787 0.000376969 13 1 0.000243642 -0.000165054 0.000075016 14 1 -0.000055110 -0.000032478 -0.000541836 15 6 0.000347346 -0.000043332 0.000296011 16 1 0.000265353 0.000091557 0.000239386 17 1 -0.000022372 -0.000249994 0.000104392 18 1 -0.000235177 0.000128398 -0.000002337 19 8 0.000315060 0.000439869 -0.000081363 20 1 -0.000129058 -0.000572875 0.000000594 21 8 -0.000190557 -0.000173294 -0.000183734 22 8 -0.000308273 -0.000416073 0.000049480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803153 RMS 0.000275603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000666951 RMS 0.000208241 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.01D-04 DEPred=-1.12D-04 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 6.66D-02 DXNew= 5.0506D-01 1.9971D-01 Trust test= 8.99D-01 RLast= 6.66D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00283 0.00301 0.00364 0.00450 Eigenvalues --- 0.00851 0.01115 0.03152 0.03738 0.04084 Eigenvalues --- 0.04767 0.04872 0.04962 0.05416 0.05437 Eigenvalues --- 0.05529 0.05619 0.05716 0.06024 0.06799 Eigenvalues --- 0.08059 0.08872 0.11699 0.11956 0.12566 Eigenvalues --- 0.13923 0.15739 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16090 0.16234 0.16654 Eigenvalues --- 0.21782 0.21916 0.22834 0.25902 0.28501 Eigenvalues --- 0.28922 0.29292 0.30233 0.30937 0.33641 Eigenvalues --- 0.33960 0.34011 0.34161 0.34245 0.34275 Eigenvalues --- 0.34311 0.34335 0.34364 0.34377 0.34436 Eigenvalues --- 0.35419 0.38126 0.38773 0.53337 0.54702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.25750709D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91666 0.08334 Iteration 1 RMS(Cart)= 0.00411839 RMS(Int)= 0.00001125 Iteration 2 RMS(Cart)= 0.00001297 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05868 0.00028 0.00004 0.00063 0.00067 2.05936 R2 2.05717 0.00034 0.00011 0.00065 0.00075 2.05793 R3 2.05752 0.00025 0.00005 0.00055 0.00060 2.05812 R4 2.87375 0.00034 -0.00023 0.00153 0.00129 2.87505 R5 2.90357 -0.00019 -0.00049 0.00040 -0.00008 2.90348 R6 2.88259 0.00056 -0.00029 0.00238 0.00209 2.88468 R7 2.70086 -0.00004 0.00028 -0.00072 -0.00044 2.70042 R8 2.06388 0.00033 0.00005 0.00075 0.00080 2.06469 R9 2.07019 0.00032 0.00004 0.00076 0.00080 2.07099 R10 2.88139 0.00009 -0.00019 0.00068 0.00049 2.88188 R11 2.06078 0.00040 0.00009 0.00087 0.00096 2.06174 R12 2.05912 0.00041 0.00011 0.00085 0.00096 2.06008 R13 2.85954 0.00067 -0.00009 0.00219 0.00211 2.86164 R14 2.05885 0.00017 0.00001 0.00044 0.00044 2.05930 R15 2.05787 0.00052 0.00002 0.00132 0.00133 2.05920 R16 2.73360 -0.00066 0.00029 -0.00229 -0.00200 2.73160 R17 2.05856 0.00036 0.00012 0.00067 0.00080 2.05936 R18 2.06440 0.00026 0.00004 0.00061 0.00065 2.06505 R19 2.05769 0.00026 0.00006 0.00054 0.00060 2.05829 R20 1.81031 0.00057 0.00013 0.00067 0.00079 1.81110 R21 2.46054 -0.00048 0.00067 -0.00220 -0.00153 2.45902 A1 1.89910 -0.00005 0.00008 -0.00050 -0.00042 1.89868 A2 1.89076 -0.00004 0.00010 -0.00038 -0.00029 1.89047 A3 1.92592 0.00014 -0.00012 0.00107 0.00095 1.92687 A4 1.89065 0.00006 0.00019 -0.00011 0.00008 1.89074 A5 1.94313 -0.00005 -0.00017 0.00004 -0.00012 1.94301 A6 1.91317 -0.00006 -0.00007 -0.00015 -0.00022 1.91295 A7 1.95189 -0.00014 -0.00019 -0.00197 -0.00216 1.94973 A8 1.93376 0.00008 0.00014 -0.00059 -0.00047 1.93330 A9 1.82977 0.00005 0.00004 0.00167 0.00171 1.83147 A10 1.95240 -0.00016 -0.00019 -0.00171 -0.00191 1.95049 A11 1.88308 0.00005 -0.00001 0.00084 0.00083 1.88391 A12 1.90776 0.00014 0.00025 0.00215 0.00240 1.91016 A13 1.87198 0.00013 0.00004 -0.00007 -0.00004 1.87194 A14 1.88164 0.00011 0.00007 -0.00013 -0.00006 1.88158 A15 2.02557 -0.00056 -0.00080 -0.00079 -0.00159 2.02398 A16 1.86004 -0.00009 0.00029 -0.00032 -0.00003 1.86001 A17 1.91503 0.00021 0.00026 0.00045 0.00072 1.91575 A18 1.90247 0.00023 0.00022 0.00086 0.00108 1.90355 A19 1.93336 0.00002 -0.00002 -0.00029 -0.00031 1.93304 A20 1.93189 -0.00004 -0.00001 -0.00054 -0.00055 1.93134 A21 1.93453 -0.00014 -0.00024 0.00016 -0.00008 1.93445 A22 1.87920 -0.00008 0.00003 -0.00103 -0.00100 1.87821 A23 1.89703 0.00008 0.00009 0.00050 0.00059 1.89762 A24 1.88614 0.00017 0.00015 0.00123 0.00138 1.88752 A25 1.95334 0.00019 0.00041 -0.00002 0.00039 1.95373 A26 1.95465 -0.00011 0.00024 -0.00057 -0.00033 1.95432 A27 1.94166 0.00013 -0.00053 0.00174 0.00121 1.94286 A28 1.91603 -0.00005 0.00033 -0.00132 -0.00098 1.91504 A29 1.81724 -0.00027 -0.00051 -0.00135 -0.00186 1.81538 A30 1.87457 0.00011 -0.00001 0.00153 0.00153 1.87609 A31 1.94913 0.00006 -0.00018 0.00079 0.00061 1.94974 A32 1.93364 0.00009 -0.00008 0.00065 0.00058 1.93421 A33 1.91373 -0.00013 -0.00005 -0.00067 -0.00072 1.91301 A34 1.88453 -0.00007 0.00004 -0.00037 -0.00033 1.88420 A35 1.88927 0.00003 0.00018 -0.00020 -0.00002 1.88925 A36 1.89202 0.00001 0.00010 -0.00024 -0.00014 1.89188 A37 1.89667 0.00027 -0.00059 0.00284 0.00225 1.89892 A38 1.94805 -0.00049 -0.00124 0.00090 -0.00034 1.94771 D1 0.95190 0.00010 0.00086 0.00398 0.00485 0.95674 D2 -3.14014 -0.00015 0.00057 -0.00020 0.00037 -3.13976 D3 -1.08403 0.00009 0.00095 0.00299 0.00395 -1.08009 D4 -1.15877 0.00011 0.00095 0.00387 0.00482 -1.15395 D5 1.03238 -0.00014 0.00067 -0.00032 0.00035 1.03272 D6 3.08848 0.00009 0.00104 0.00287 0.00392 3.09240 D7 3.03284 0.00011 0.00087 0.00408 0.00494 3.03778 D8 -1.05920 -0.00014 0.00058 -0.00011 0.00047 -1.05873 D9 0.99691 0.00009 0.00096 0.00308 0.00404 1.00095 D10 -1.03928 -0.00004 0.00012 -0.00243 -0.00231 -1.04159 D11 -3.03637 -0.00005 -0.00028 -0.00196 -0.00223 -3.03860 D12 1.10820 -0.00005 -0.00006 -0.00244 -0.00250 1.10571 D13 3.06305 0.00009 0.00023 0.00119 0.00141 3.06446 D14 1.06596 0.00007 -0.00017 0.00166 0.00149 1.06745 D15 -1.07265 0.00007 0.00005 0.00118 0.00123 -1.07142 D16 0.96414 -0.00003 0.00005 -0.00098 -0.00093 0.96321 D17 -1.03295 -0.00004 -0.00034 -0.00051 -0.00085 -1.03380 D18 3.11162 -0.00004 -0.00013 -0.00099 -0.00112 3.11051 D19 -1.02928 0.00012 -0.00114 -0.00280 -0.00394 -1.03322 D20 -3.13078 0.00011 -0.00101 -0.00331 -0.00433 -3.13510 D21 1.06476 0.00012 -0.00106 -0.00299 -0.00405 1.06071 D22 1.16158 -0.00012 -0.00143 -0.00713 -0.00856 1.15302 D23 -0.93991 -0.00013 -0.00130 -0.00764 -0.00894 -0.94886 D24 -3.02757 -0.00012 -0.00135 -0.00732 -0.00867 -3.03623 D25 -3.03717 -0.00007 -0.00140 -0.00574 -0.00714 -3.04432 D26 1.14452 -0.00008 -0.00128 -0.00625 -0.00753 1.13699 D27 -0.94313 -0.00007 -0.00132 -0.00593 -0.00725 -0.95038 D28 -3.07930 -0.00011 -0.00013 -0.00204 -0.00218 -3.08148 D29 1.12118 0.00000 0.00007 -0.00104 -0.00097 1.12021 D30 -1.00557 0.00007 0.00017 -0.00076 -0.00060 -1.00617 D31 1.06039 -0.00005 0.00005 -0.00098 -0.00094 1.05945 D32 -1.02282 0.00007 0.00002 0.00084 0.00086 -1.02195 D33 -3.11547 -0.00002 -0.00001 -0.00045 -0.00046 -3.11593 D34 -3.09801 -0.00012 -0.00027 -0.00129 -0.00157 -3.09958 D35 1.10197 0.00000 -0.00030 0.00054 0.00024 1.10221 D36 -0.99069 -0.00009 -0.00033 -0.00076 -0.00108 -0.99177 D37 -1.06722 0.00002 0.00035 -0.00093 -0.00058 -1.06781 D38 3.13275 0.00014 0.00033 0.00090 0.00122 3.13398 D39 1.04010 0.00005 0.00030 -0.00040 -0.00010 1.04000 D40 -1.09133 -0.00005 -0.00043 -0.00008 -0.00051 -1.09184 D41 1.06894 -0.00006 0.00050 -0.00227 -0.00177 1.06717 D42 -3.11618 0.00009 0.00029 0.00051 0.00080 -3.11538 D43 1.03738 -0.00007 -0.00055 -0.00002 -0.00057 1.03682 D44 -3.08554 -0.00007 0.00039 -0.00220 -0.00182 -3.08735 D45 -0.98747 0.00008 0.00017 0.00057 0.00075 -0.98672 D46 3.07207 -0.00002 -0.00037 -0.00030 -0.00068 3.07139 D47 -1.05084 -0.00003 0.00056 -0.00249 -0.00193 -1.05277 D48 1.04722 0.00012 0.00035 0.00029 0.00063 1.04786 D49 -1.29862 0.00007 -0.00090 0.00550 0.00460 -1.29402 D50 2.87764 -0.00005 -0.00080 0.00543 0.00463 2.88227 D51 0.84616 0.00009 -0.00094 0.00691 0.00597 0.85213 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.016004 0.001800 NO RMS Displacement 0.004121 0.001200 NO Predicted change in Energy=-1.115254D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.674653 1.703931 -1.395163 2 6 0 -1.866578 1.529179 -0.336761 3 1 0 -1.131333 2.079458 0.248517 4 1 0 -2.855190 1.919516 -0.099176 5 6 0 -1.817817 0.040294 -0.027680 6 6 0 -0.492700 -0.591289 -0.481401 7 1 0 -0.411602 -0.434896 -1.559689 8 1 0 -0.567280 -1.673757 -0.327309 9 6 0 0.764453 -0.075073 0.210549 10 1 0 0.719020 -0.261796 1.284515 11 1 0 0.868400 1.000552 0.066848 12 6 0 2.001206 -0.747211 -0.347867 13 1 0 1.994168 -1.822797 -0.172993 14 1 0 2.128156 -0.548413 -1.411716 15 6 0 -2.088231 -0.214342 1.452950 16 1 0 -1.360912 0.290602 2.088266 17 1 0 -2.046921 -1.283068 1.677184 18 1 0 -3.080380 0.153095 1.711774 19 8 0 -2.868595 -0.532568 -0.808541 20 1 0 -2.922798 -1.469356 -0.613574 21 8 0 3.196418 -0.290992 0.325044 22 8 0 3.521989 0.914339 -0.041620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089765 0.000000 3 H 1.771412 1.089009 0.000000 4 H 1.766275 1.089112 1.765829 0.000000 5 C 2.158285 1.521409 2.169270 2.147727 0.000000 6 C 2.738614 2.530780 2.841395 3.468660 1.536456 7 H 2.489366 2.733148 3.179559 3.694249 2.133143 8 H 3.711517 3.456452 3.838796 4.265934 2.142800 9 C 3.419415 3.129775 2.870095 4.144409 2.595801 10 H 4.095659 3.538565 3.158888 4.409955 2.872048 11 H 3.016510 2.814684 2.279468 3.838903 2.854259 12 C 4.540580 4.487964 4.261283 5.545977 3.912496 13 H 5.233713 5.115458 5.017372 6.125898 4.245404 14 H 4.419806 4.629235 4.504037 5.713771 4.222894 15 C 3.458694 2.508398 2.761853 2.747849 1.526508 16 H 3.772295 2.769572 2.576313 3.109844 2.179138 17 H 4.301169 3.463702 3.766427 3.750373 2.170331 18 H 3.746226 2.750167 3.106570 2.539782 2.152322 19 O 2.602220 2.340388 3.310307 2.552665 1.429003 20 H 3.498356 3.191150 4.067754 3.428357 1.960433 21 O 5.537703 5.420787 4.935009 6.456645 5.037531 22 O 5.427764 5.431554 4.805735 6.456168 5.410885 6 7 8 9 10 6 C 0.000000 7 H 1.092585 0.000000 8 H 1.095921 1.754358 0.000000 9 C 1.525027 2.155533 2.149092 0.000000 10 H 2.166862 3.065578 2.499236 1.091024 0.000000 11 H 2.164978 2.518837 3.060795 1.090149 1.760270 12 C 2.502341 2.718032 2.730574 1.514317 2.131736 13 H 2.792174 3.104340 2.570416 2.171139 2.487379 14 H 2.781404 2.546597 3.115720 2.171516 3.055728 15 C 2.535650 3.454811 2.759077 3.114604 2.812700 16 H 2.852142 3.838634 3.213030 2.859496 2.297233 17 H 2.748391 3.724381 2.521898 3.393242 2.974495 18 H 3.472782 4.262696 3.716305 4.133821 3.845793 19 O 2.399030 2.571104 2.613417 3.800905 4.162353 20 H 2.587247 2.875995 2.381636 4.027284 4.280629 21 O 3.788155 4.073173 4.062391 2.444214 2.656865 22 O 4.310226 4.426975 4.847884 2.940498 3.316408 11 12 13 14 15 11 H 0.000000 12 C 2.123656 0.000000 13 H 3.048964 1.089732 0.000000 14 H 2.484438 1.089684 1.782258 0.000000 15 C 3.484094 4.500043 4.679401 5.108408 0.000000 16 H 3.091924 4.279677 4.564680 5.012726 1.089765 17 H 4.038217 4.557994 4.477149 5.245216 1.092777 18 H 4.360829 5.556545 5.762597 6.113686 1.089202 19 O 4.133025 4.896249 5.071003 5.033050 2.413415 20 H 4.575653 4.983765 4.949301 5.195893 2.557749 21 O 2.674775 1.445501 2.009943 2.055185 5.404216 22 O 2.657204 2.273173 3.137421 2.441225 5.914577 16 17 18 19 20 16 H 0.000000 17 H 1.765229 0.000000 18 H 1.765566 1.769689 0.000000 19 O 3.367819 2.723458 2.620491 0.000000 20 H 3.582859 2.459560 2.839793 0.958395 0.000000 21 O 4.921022 5.505007 6.443479 6.174767 6.301932 22 O 5.363598 6.228615 6.873511 6.597065 6.895245 21 22 21 O 0.000000 22 O 1.301255 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.668149 1.680678 -1.423108 2 6 0 -1.857828 1.525157 -0.361306 3 1 0 -1.120444 2.084759 0.212324 4 1 0 -2.845334 1.921099 -0.128442 5 6 0 -1.810415 0.041969 -0.025757 6 6 0 -0.487249 -0.599528 -0.471190 7 1 0 -0.408469 -0.462559 -1.552289 8 1 0 -0.562974 -1.678958 -0.297588 9 6 0 0.772245 -0.072823 0.208490 10 1 0 0.729077 -0.240245 1.285727 11 1 0 0.877352 0.999910 0.045332 12 6 0 2.006744 -0.756614 -0.340689 13 1 0 1.998619 -1.828890 -0.146589 14 1 0 2.131469 -0.577056 -1.408216 15 6 0 -2.077701 -0.185760 1.459815 16 1 0 -1.348188 0.329421 2.084304 17 1 0 -2.037353 -1.250362 1.703032 18 1 0 -3.068726 0.187671 1.714332 19 8 0 -2.863823 -0.543257 -0.793801 20 1 0 -2.918872 -1.476330 -0.581984 21 8 0 3.204169 -0.290150 0.321173 22 8 0 3.530556 0.907963 -0.067749 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5155457 0.6364052 0.6214181 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 480.0907909068 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 = 480.0761498711 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r048-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001295 -0.000176 0.000152 Ang= 0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045384314 A.U. after 13 cycles NFock= 13 Conv=0.79D-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 0.000006339 -0.000018456 -0.000040362 2 6 -0.000110626 -0.000050979 0.000003608 3 1 0.000027120 -0.000031692 0.000035801 4 1 -0.000066463 0.000038933 0.000001868 5 6 -0.000128609 -0.000150588 -0.000129817 6 6 0.000155926 -0.000060869 0.000002783 7 1 -0.000000200 0.000007264 -0.000057276 8 1 -0.000000211 -0.000050454 0.000001524 9 6 -0.000064733 0.000030718 -0.000044714 10 1 0.000031956 -0.000013756 0.000035393 11 1 0.000034335 0.000017999 -0.000002306 12 6 0.000115198 0.000090803 0.000117061 13 1 -0.000003601 -0.000038924 0.000015890 14 1 -0.000037474 0.000001602 -0.000081867 15 6 -0.000036763 0.000016178 -0.000008842 16 1 0.000013115 0.000031888 -0.000024054 17 1 -0.000002334 -0.000031873 -0.000035740 18 1 -0.000076349 0.000011451 0.000024965 19 8 0.000189427 0.000371921 0.000157066 20 1 0.000071714 -0.000090561 0.000072468 21 8 -0.000177534 -0.000503901 0.000078310 22 8 0.000059765 0.000423294 -0.000121759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503901 RMS 0.000116187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441086 RMS 0.000072579 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= -1.03D-05 DEPred=-1.12D-05 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 5.0506D-01 8.2458D-02 Trust test= 9.20D-01 RLast= 2.75D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00283 0.00304 0.00365 0.00449 Eigenvalues --- 0.00807 0.01112 0.03159 0.03736 0.04331 Eigenvalues --- 0.04781 0.04896 0.04923 0.05405 0.05433 Eigenvalues --- 0.05529 0.05620 0.05713 0.06057 0.06929 Eigenvalues --- 0.08149 0.08859 0.11722 0.11954 0.12557 Eigenvalues --- 0.13766 0.15901 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16067 0.16212 0.16592 0.16727 Eigenvalues --- 0.21514 0.22107 0.22999 0.25976 0.27638 Eigenvalues --- 0.28979 0.29428 0.29559 0.30751 0.33528 Eigenvalues --- 0.33836 0.33966 0.34107 0.34177 0.34275 Eigenvalues --- 0.34299 0.34313 0.34351 0.34365 0.34389 Eigenvalues --- 0.34661 0.37482 0.39934 0.53568 0.58769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.66545540D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91753 0.07412 0.00836 Iteration 1 RMS(Cart)= 0.00103247 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05936 0.00004 -0.00005 0.00021 0.00016 2.05952 R2 2.05793 0.00002 -0.00005 0.00018 0.00013 2.05805 R3 2.05812 0.00007 -0.00004 0.00030 0.00025 2.05838 R4 2.87505 -0.00006 -0.00013 0.00007 -0.00006 2.87499 R5 2.90348 0.00015 -0.00004 0.00054 0.00050 2.90398 R6 2.88468 -0.00003 -0.00020 0.00029 0.00009 2.88477 R7 2.70042 -0.00043 0.00006 -0.00110 -0.00103 2.69939 R8 2.06469 0.00006 -0.00006 0.00029 0.00023 2.06491 R9 2.07099 0.00005 -0.00006 0.00027 0.00021 2.07120 R10 2.88188 -0.00003 -0.00006 0.00001 -0.00005 2.88183 R11 2.06174 0.00004 -0.00007 0.00025 0.00018 2.06192 R12 2.06008 0.00002 -0.00007 0.00021 0.00014 2.06023 R13 2.86164 -0.00003 -0.00018 0.00029 0.00010 2.86175 R14 2.05930 0.00004 -0.00004 0.00019 0.00015 2.05945 R15 2.05920 0.00008 -0.00011 0.00043 0.00032 2.05952 R16 2.73160 -0.00014 0.00019 -0.00071 -0.00052 2.73108 R17 2.05936 0.00001 -0.00005 0.00015 0.00010 2.05945 R18 2.06505 0.00002 -0.00005 0.00017 0.00012 2.06517 R19 2.05829 0.00008 -0.00004 0.00031 0.00027 2.05856 R20 1.81110 0.00010 -0.00005 0.00029 0.00024 1.81135 R21 2.45902 0.00044 0.00019 0.00035 0.00054 2.45956 A1 1.89868 0.00004 0.00004 0.00007 0.00011 1.89879 A2 1.89047 0.00000 0.00003 -0.00001 0.00002 1.89050 A3 1.92687 -0.00003 -0.00009 -0.00002 -0.00011 1.92676 A4 1.89074 0.00002 0.00001 0.00015 0.00016 1.89089 A5 1.94301 -0.00007 -0.00001 -0.00044 -0.00044 1.94257 A6 1.91295 0.00004 0.00001 0.00026 0.00027 1.91322 A7 1.94973 0.00005 0.00016 0.00029 0.00045 1.95018 A8 1.93330 -0.00003 0.00005 -0.00014 -0.00008 1.93321 A9 1.83147 -0.00004 -0.00014 -0.00040 -0.00054 1.83093 A10 1.95049 0.00003 0.00014 0.00022 0.00036 1.95085 A11 1.88391 0.00000 -0.00007 0.00009 0.00002 1.88393 A12 1.91016 -0.00001 -0.00017 -0.00011 -0.00028 1.90988 A13 1.87194 -0.00003 0.00001 -0.00015 -0.00014 1.87180 A14 1.88158 -0.00002 0.00001 -0.00001 0.00000 1.88158 A15 2.02398 0.00007 0.00005 0.00013 0.00018 2.02416 A16 1.86001 0.00001 0.00003 -0.00013 -0.00009 1.85992 A17 1.91575 -0.00002 -0.00003 -0.00001 -0.00004 1.91571 A18 1.90355 -0.00002 -0.00007 0.00014 0.00007 1.90362 A19 1.93304 0.00005 0.00002 0.00028 0.00030 1.93335 A20 1.93134 0.00004 0.00004 0.00019 0.00024 1.93158 A21 1.93445 -0.00010 -0.00002 -0.00046 -0.00048 1.93397 A22 1.87821 -0.00001 0.00009 -0.00006 0.00003 1.87823 A23 1.89762 0.00001 -0.00004 -0.00004 -0.00008 1.89754 A24 1.88752 0.00001 -0.00010 0.00010 0.00000 1.88752 A25 1.95373 0.00002 0.00001 0.00008 0.00009 1.95382 A26 1.95432 -0.00005 0.00005 -0.00041 -0.00036 1.95396 A27 1.94286 -0.00001 -0.00015 0.00023 0.00008 1.94294 A28 1.91504 0.00001 0.00011 -0.00021 -0.00009 1.91495 A29 1.81538 0.00000 0.00010 -0.00025 -0.00015 1.81523 A30 1.87609 0.00004 -0.00013 0.00059 0.00046 1.87656 A31 1.94974 -0.00004 -0.00007 -0.00011 -0.00018 1.94956 A32 1.93421 -0.00005 -0.00006 -0.00021 -0.00027 1.93395 A33 1.91301 0.00003 0.00005 0.00005 0.00011 1.91312 A34 1.88420 0.00005 0.00003 0.00021 0.00024 1.88444 A35 1.88925 0.00001 0.00002 0.00009 0.00011 1.88936 A36 1.89188 0.00001 0.00002 -0.00002 0.00000 1.89188 A37 1.89892 -0.00017 -0.00024 -0.00052 -0.00076 1.89816 A38 1.94771 -0.00009 -0.00010 -0.00028 -0.00038 1.94733 D1 0.95674 -0.00003 -0.00031 -0.00048 -0.00079 0.95595 D2 -3.13976 0.00003 0.00003 -0.00007 -0.00005 -3.13981 D3 -1.08009 -0.00003 -0.00023 -0.00050 -0.00073 -1.08082 D4 -1.15395 -0.00001 -0.00030 -0.00027 -0.00057 -1.15452 D5 1.03272 0.00004 0.00004 0.00014 0.00018 1.03290 D6 3.09240 -0.00001 -0.00022 -0.00028 -0.00050 3.09190 D7 3.03778 -0.00002 -0.00032 -0.00034 -0.00066 3.03712 D8 -1.05873 0.00003 0.00002 0.00006 0.00008 -1.05865 D9 1.00095 -0.00002 -0.00024 -0.00036 -0.00060 1.00035 D10 -1.04159 0.00001 0.00020 -0.00068 -0.00048 -1.04208 D11 -3.03860 0.00002 0.00016 -0.00046 -0.00030 -3.03891 D12 1.10571 0.00001 0.00020 -0.00072 -0.00052 1.10519 D13 3.06446 -0.00002 -0.00009 -0.00090 -0.00099 3.06347 D14 1.06745 0.00000 -0.00014 -0.00067 -0.00081 1.06664 D15 -1.07142 -0.00001 -0.00010 -0.00093 -0.00103 -1.07245 D16 0.96321 -0.00001 0.00008 -0.00096 -0.00088 0.96233 D17 -1.03380 0.00000 0.00004 -0.00073 -0.00070 -1.03450 D18 3.11051 -0.00001 0.00008 -0.00099 -0.00091 3.10959 D19 -1.03322 -0.00004 0.00021 -0.00007 0.00014 -1.03308 D20 -3.13510 -0.00004 0.00026 -0.00012 0.00014 -3.13496 D21 1.06071 -0.00004 0.00023 0.00001 0.00024 1.06094 D22 1.15302 0.00002 0.00056 0.00038 0.00094 1.15396 D23 -0.94886 0.00002 0.00061 0.00033 0.00094 -0.94792 D24 -3.03623 0.00003 0.00058 0.00046 0.00104 -3.03520 D25 -3.04432 0.00003 0.00045 0.00056 0.00101 -3.04331 D26 1.13699 0.00003 0.00049 0.00051 0.00100 1.13799 D27 -0.95038 0.00003 0.00047 0.00064 0.00110 -0.94928 D28 -3.08148 0.00003 0.00017 -0.00054 -0.00037 -3.08185 D29 1.12021 -0.00001 0.00009 -0.00071 -0.00063 1.11959 D30 -1.00617 -0.00003 0.00007 -0.00097 -0.00091 -1.00708 D31 1.05945 0.00002 0.00008 0.00018 0.00027 1.05972 D32 -1.02195 -0.00002 -0.00007 -0.00005 -0.00012 -1.02207 D33 -3.11593 0.00000 0.00004 0.00001 0.00004 -3.11589 D34 -3.09958 0.00003 0.00010 0.00008 0.00018 -3.09940 D35 1.10221 -0.00002 -0.00005 -0.00016 -0.00021 1.10200 D36 -0.99177 0.00000 0.00006 -0.00010 -0.00005 -0.99182 D37 -1.06781 0.00001 0.00008 0.00000 0.00008 -1.06772 D38 3.13398 -0.00003 -0.00007 -0.00023 -0.00030 3.13368 D39 1.04000 -0.00001 0.00004 -0.00018 -0.00014 1.03986 D40 -1.09184 0.00000 0.00000 -0.00042 -0.00042 -1.09227 D41 1.06717 -0.00001 0.00020 -0.00094 -0.00074 1.06643 D42 -3.11538 0.00000 -0.00004 -0.00031 -0.00034 -3.11572 D43 1.03682 0.00001 -0.00001 -0.00039 -0.00040 1.03641 D44 -3.08735 -0.00001 0.00019 -0.00091 -0.00073 -3.08808 D45 -0.98672 0.00001 -0.00004 -0.00028 -0.00032 -0.98705 D46 3.07139 0.00000 0.00002 -0.00044 -0.00042 3.07098 D47 -1.05277 -0.00001 0.00022 -0.00096 -0.00074 -1.05351 D48 1.04786 0.00000 -0.00002 -0.00032 -0.00034 1.04752 D49 -1.29402 0.00004 -0.00047 0.00388 0.00341 -1.29060 D50 2.88227 0.00003 -0.00046 0.00382 0.00335 2.88562 D51 0.85213 0.00001 -0.00059 0.00392 0.00333 0.85546 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.003719 0.001800 NO RMS Displacement 0.001032 0.001200 YES Predicted change in Energy=-1.018440D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.673921 1.704239 -1.394687 2 6 0 -1.866725 1.529353 -0.336378 3 1 0 -1.131917 2.079493 0.249701 4 1 0 -2.855728 1.919534 -0.099546 5 6 0 -1.817533 0.040480 -0.027462 6 6 0 -0.492157 -0.591369 -0.480953 7 1 0 -0.411194 -0.435405 -1.559435 8 1 0 -0.566763 -1.673894 -0.326491 9 6 0 0.765108 -0.074897 0.210545 10 1 0 0.720232 -0.261193 1.284707 11 1 0 0.869397 1.000701 0.066317 12 6 0 2.001371 -0.747765 -0.348228 13 1 0 1.994303 -1.823302 -0.172554 14 1 0 2.127148 -0.549837 -1.412551 15 6 0 -2.089090 -0.214362 1.452972 16 1 0 -1.362495 0.291086 2.088803 17 1 0 -2.047292 -1.283190 1.676944 18 1 0 -3.081830 0.152413 1.711067 19 8 0 -2.867764 -0.531719 -0.808544 20 1 0 -2.921326 -1.468714 -0.613766 21 8 0 3.196974 -0.291524 0.323382 22 8 0 3.520021 0.915281 -0.041684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089851 0.000000 3 H 1.771608 1.089076 0.000000 4 H 1.766468 1.089246 1.766093 0.000000 5 C 2.158245 1.521379 2.168977 2.147996 0.000000 6 C 2.738848 2.531363 2.841945 3.469376 1.536720 7 H 2.489919 2.733992 3.180743 3.694964 2.133354 8 H 3.711956 3.456991 3.839180 4.266566 2.143110 9 C 3.419204 3.130382 2.870825 4.145403 2.596150 10 H 4.095612 3.539254 3.159193 4.411260 2.872811 11 H 3.016283 2.815670 2.280938 3.840354 2.854893 12 C 4.540393 4.488605 4.262440 5.546867 3.912576 13 H 5.233834 5.116119 5.018302 6.126740 4.245566 14 H 4.419196 4.629492 4.505325 5.714089 4.222257 15 C 3.458693 2.508339 2.761487 2.748010 1.526555 16 H 3.772093 2.769306 2.575628 3.109736 2.179091 17 H 4.301053 3.463592 3.765975 3.750590 2.170228 18 H 3.746476 2.750360 3.106669 2.540110 2.152547 19 O 2.601602 2.339453 3.309301 2.551757 1.428456 20 H 3.497640 3.190225 4.066612 3.427674 1.959535 21 O 5.537187 5.421432 4.936238 6.457773 5.037717 22 O 5.424951 5.429637 4.804250 6.454614 5.408785 6 7 8 9 10 6 C 0.000000 7 H 1.092705 0.000000 8 H 1.096032 1.754482 0.000000 9 C 1.525001 2.155570 2.149204 0.000000 10 H 2.167131 3.065880 2.499607 1.091121 0.000000 11 H 2.165183 2.519005 3.061096 1.090225 1.760427 12 C 2.501950 2.717547 2.730110 1.514372 2.131795 13 H 2.791998 3.104209 2.570035 2.171314 2.487379 14 H 2.780352 2.545162 3.114512 2.171442 3.055803 15 C 2.536217 3.455256 2.759384 3.116011 2.814746 16 H 2.853044 3.839584 3.213717 2.861554 2.299855 17 H 2.748378 3.724206 2.521580 3.394097 2.976157 18 H 3.473409 4.263099 3.716530 4.135477 3.848184 19 O 2.398830 2.570574 2.613722 3.800657 4.162763 20 H 2.586163 2.874505 2.380880 4.026414 4.280567 21 O 3.787683 4.072417 4.061895 2.444101 2.656937 22 O 4.308192 4.425198 4.846312 2.938301 3.313944 11 12 13 14 15 11 H 0.000000 12 C 2.123758 0.000000 13 H 3.049175 1.089812 0.000000 14 H 2.484584 1.089852 1.782401 0.000000 15 C 3.485949 4.501190 4.680291 5.108858 0.000000 16 H 3.094405 4.281813 4.566450 5.014402 1.089816 17 H 4.039474 4.558472 4.477371 5.244877 1.092842 18 H 4.363140 5.557873 5.763558 6.114212 1.089343 19 O 4.132804 4.895615 5.070737 5.031332 2.412779 20 H 4.574943 4.982291 4.948112 5.193215 2.556838 21 O 2.674611 1.445227 2.009654 2.055411 5.405960 22 O 2.654198 2.272881 3.137638 2.442527 5.913731 16 17 18 19 20 16 H 0.000000 17 H 1.765479 0.000000 18 H 1.765794 1.769856 0.000000 19 O 3.367114 2.723148 2.619599 0.000000 20 H 3.582001 2.458803 2.838779 0.958523 0.000000 21 O 4.923911 5.506164 6.445628 6.174139 6.300604 22 O 5.363539 6.227513 6.873030 6.594367 6.892145 21 22 21 O 0.000000 22 O 1.301542 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.667334 1.680179 -1.423432 2 6 0 -1.858097 1.524850 -0.361708 3 1 0 -1.121347 2.084621 0.212697 4 1 0 -2.846100 1.920562 -0.129935 5 6 0 -1.810118 0.041788 -0.025823 6 6 0 -0.486510 -0.599934 -0.470527 7 1 0 -0.407655 -0.463747 -1.551840 8 1 0 -0.562148 -1.679368 -0.296211 9 6 0 0.772878 -0.072583 0.208789 10 1 0 0.730062 -0.239223 1.286260 11 1 0 0.878212 1.000074 0.044770 12 6 0 2.007097 -0.757120 -0.340243 13 1 0 1.999052 -1.829268 -0.144989 14 1 0 2.130849 -0.578775 -1.408259 15 6 0 -2.078833 -0.185691 1.459579 16 1 0 -1.350246 0.330312 2.084559 17 1 0 -2.037900 -1.250315 1.702898 18 1 0 -3.070557 0.187011 1.713046 19 8 0 -2.862735 -0.543181 -0.794129 20 1 0 -2.917059 -1.476403 -0.582201 21 8 0 3.204705 -0.290272 0.320416 22 8 0 3.528489 0.909263 -0.067257 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5149614 0.6365718 0.6215308 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 480.1061424546 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 = 480.0915015512 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r048-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000104 0.000060 -0.000075 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045385357 A.U. after 12 cycles NFock= 12 Conv=0.61D-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 -0.000001444 -0.000012589 0.000015540 2 6 0.000030671 0.000030560 0.000027666 3 1 -0.000008159 0.000001963 -0.000007216 4 1 0.000019600 -0.000020281 -0.000003393 5 6 -0.000065577 -0.000004987 -0.000057479 6 6 0.000043791 0.000010321 0.000022565 7 1 -0.000010024 0.000008260 0.000019507 8 1 -0.000005402 0.000018769 0.000003922 9 6 -0.000050043 -0.000002289 -0.000014834 10 1 0.000002219 -0.000001626 -0.000019013 11 1 0.000010329 -0.000039803 -0.000004174 12 6 0.000030396 0.000035331 0.000039957 13 1 -0.000023248 0.000009447 -0.000001244 14 1 -0.000010676 -0.000012736 0.000018899 15 6 0.000019934 0.000013924 0.000015880 16 1 -0.000004085 -0.000007286 -0.000015771 17 1 -0.000001068 0.000011817 -0.000013248 18 1 0.000017163 -0.000007703 -0.000012957 19 8 0.000004098 -0.000037459 0.000039828 20 1 -0.000002004 0.000008679 -0.000018069 21 8 -0.000053516 -0.000207359 0.000004807 22 8 0.000057044 0.000205047 -0.000041172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207359 RMS 0.000043207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215529 RMS 0.000024834 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.04D-06 DEPred=-1.02D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.58D-03 DXNew= 5.0506D-01 2.2736D-02 Trust test= 1.02D+00 RLast= 7.58D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00232 0.00282 0.00304 0.00364 0.00445 Eigenvalues --- 0.00689 0.01105 0.03160 0.03740 0.04391 Eigenvalues --- 0.04825 0.04883 0.04908 0.05376 0.05434 Eigenvalues --- 0.05535 0.05617 0.05717 0.06225 0.07001 Eigenvalues --- 0.08116 0.08850 0.11685 0.11963 0.12558 Eigenvalues --- 0.13867 0.15895 0.15997 0.16000 0.16000 Eigenvalues --- 0.16017 0.16060 0.16211 0.16626 0.17037 Eigenvalues --- 0.21045 0.22324 0.22989 0.26081 0.28466 Eigenvalues --- 0.29057 0.29460 0.30377 0.31511 0.33635 Eigenvalues --- 0.33954 0.33993 0.34122 0.34198 0.34281 Eigenvalues --- 0.34310 0.34346 0.34362 0.34387 0.34565 Eigenvalues --- 0.35903 0.37430 0.41012 0.50873 0.55821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.16750301D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04681 -0.04308 -0.00471 0.00097 Iteration 1 RMS(Cart)= 0.00050484 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05952 -0.00002 0.00001 -0.00002 -0.00001 2.05951 R2 2.05805 -0.00001 0.00001 0.00000 0.00001 2.05806 R3 2.05838 -0.00003 0.00001 -0.00004 -0.00003 2.05835 R4 2.87499 -0.00001 0.00000 -0.00001 -0.00001 2.87498 R5 2.90398 -0.00003 0.00002 -0.00002 0.00000 2.90398 R6 2.88477 -0.00003 0.00001 -0.00007 -0.00006 2.88471 R7 2.69939 0.00000 -0.00005 -0.00014 -0.00019 2.69920 R8 2.06491 -0.00002 0.00001 -0.00002 -0.00001 2.06491 R9 2.07120 -0.00002 0.00001 -0.00002 -0.00001 2.07119 R10 2.88183 -0.00004 0.00000 -0.00014 -0.00014 2.88170 R11 2.06192 -0.00002 0.00001 -0.00002 -0.00001 2.06191 R12 2.06023 -0.00004 0.00001 -0.00009 -0.00008 2.06015 R13 2.86175 -0.00002 0.00001 -0.00003 -0.00002 2.86173 R14 2.05945 -0.00001 0.00001 0.00000 0.00001 2.05945 R15 2.05952 -0.00002 0.00002 -0.00001 0.00001 2.05953 R16 2.73108 -0.00001 -0.00003 -0.00014 -0.00017 2.73092 R17 2.05945 -0.00002 0.00001 -0.00003 -0.00002 2.05943 R18 2.06517 -0.00001 0.00001 -0.00002 -0.00001 2.06516 R19 2.05856 -0.00002 0.00002 -0.00002 -0.00001 2.05855 R20 1.81135 -0.00001 0.00002 0.00001 0.00003 1.81138 R21 2.45956 0.00022 0.00003 0.00039 0.00042 2.45998 A1 1.89879 0.00000 0.00000 0.00003 0.00004 1.89883 A2 1.89050 0.00001 0.00000 0.00002 0.00002 1.89052 A3 1.92676 -0.00002 0.00000 -0.00010 -0.00011 1.92665 A4 1.89089 0.00000 0.00001 0.00005 0.00006 1.89096 A5 1.94257 0.00002 -0.00002 0.00009 0.00006 1.94263 A6 1.91322 -0.00002 0.00001 -0.00009 -0.00008 1.91314 A7 1.95018 -0.00001 0.00001 -0.00008 -0.00007 1.95011 A8 1.93321 0.00000 0.00000 -0.00012 -0.00013 1.93309 A9 1.83093 0.00002 -0.00002 0.00030 0.00028 1.83121 A10 1.95085 -0.00001 0.00001 -0.00023 -0.00022 1.95063 A11 1.88393 0.00001 0.00000 0.00014 0.00014 1.88407 A12 1.90988 0.00000 0.00000 0.00004 0.00004 1.90992 A13 1.87180 -0.00001 -0.00001 -0.00009 -0.00009 1.87171 A14 1.88158 -0.00001 0.00000 -0.00010 -0.00010 1.88148 A15 2.02416 0.00001 -0.00001 0.00006 0.00005 2.02421 A16 1.85992 0.00001 0.00000 0.00007 0.00007 1.85998 A17 1.91571 0.00000 0.00000 0.00006 0.00006 1.91577 A18 1.90362 0.00000 0.00001 0.00001 0.00002 1.90364 A19 1.93335 0.00000 0.00001 0.00008 0.00009 1.93344 A20 1.93158 0.00001 0.00001 0.00008 0.00009 1.93166 A21 1.93397 -0.00001 -0.00003 -0.00010 -0.00012 1.93385 A22 1.87823 0.00000 0.00000 0.00007 0.00007 1.87830 A23 1.89754 0.00000 0.00000 -0.00001 -0.00001 1.89753 A24 1.88752 -0.00001 0.00001 -0.00012 -0.00011 1.88741 A25 1.95382 -0.00003 0.00001 -0.00020 -0.00019 1.95363 A26 1.95396 -0.00002 -0.00002 -0.00018 -0.00020 1.95376 A27 1.94294 0.00005 0.00000 0.00034 0.00034 1.94328 A28 1.91495 0.00001 0.00000 -0.00012 -0.00012 1.91483 A29 1.81523 0.00000 -0.00002 0.00010 0.00008 1.81531 A30 1.87656 -0.00001 0.00003 0.00009 0.00012 1.87668 A31 1.94956 -0.00001 -0.00001 -0.00004 -0.00004 1.94952 A32 1.93395 -0.00001 -0.00001 -0.00012 -0.00013 1.93382 A33 1.91312 -0.00001 0.00000 -0.00005 -0.00004 1.91307 A34 1.88444 0.00001 0.00001 0.00008 0.00009 1.88454 A35 1.88936 0.00001 0.00001 0.00010 0.00011 1.88947 A36 1.89188 0.00001 0.00000 0.00002 0.00002 1.89190 A37 1.89816 0.00002 -0.00003 0.00011 0.00008 1.89824 A38 1.94733 0.00004 -0.00003 0.00016 0.00012 1.94745 D1 0.95595 0.00001 -0.00001 0.00003 0.00002 0.95598 D2 -3.13981 -0.00001 0.00001 -0.00042 -0.00042 -3.14023 D3 -1.08082 0.00000 -0.00001 -0.00026 -0.00027 -1.08109 D4 -1.15452 0.00001 0.00000 0.00001 0.00001 -1.15451 D5 1.03290 -0.00001 0.00002 -0.00045 -0.00043 1.03247 D6 3.09190 0.00000 0.00000 -0.00029 -0.00029 3.09161 D7 3.03712 0.00001 0.00000 -0.00006 -0.00006 3.03706 D8 -1.05865 -0.00001 0.00001 -0.00051 -0.00050 -1.05915 D9 1.00035 -0.00001 0.00000 -0.00036 -0.00036 0.99999 D10 -1.04208 -0.00001 -0.00003 0.00022 0.00019 -1.04188 D11 -3.03891 -0.00001 -0.00003 0.00024 0.00021 -3.03869 D12 1.10519 -0.00001 -0.00003 0.00027 0.00024 1.10542 D13 3.06347 0.00000 -0.00004 0.00062 0.00058 3.06406 D14 1.06664 0.00000 -0.00003 0.00064 0.00060 1.06725 D15 -1.07245 0.00001 -0.00004 0.00067 0.00063 -1.07182 D16 0.96233 0.00001 -0.00004 0.00062 0.00058 0.96291 D17 -1.03450 0.00001 -0.00004 0.00064 0.00060 -1.03390 D18 3.10959 0.00001 -0.00005 0.00067 0.00062 3.11021 D19 -1.03308 0.00001 -0.00002 0.00001 -0.00001 -1.03310 D20 -3.13496 0.00001 -0.00002 0.00000 -0.00002 -3.13498 D21 1.06094 0.00001 -0.00002 0.00008 0.00006 1.06101 D22 1.15396 -0.00001 0.00000 -0.00036 -0.00037 1.15359 D23 -0.94792 -0.00001 0.00000 -0.00037 -0.00037 -0.94829 D24 -3.03520 0.00000 0.00000 -0.00029 -0.00029 -3.03549 D25 -3.04331 -0.00001 0.00000 -0.00031 -0.00031 -3.04362 D26 1.13799 -0.00001 0.00000 -0.00031 -0.00031 1.13768 D27 -0.94928 -0.00001 0.00001 -0.00024 -0.00023 -0.94951 D28 -3.08185 -0.00001 -0.00003 -0.00066 -0.00068 -3.08253 D29 1.11959 -0.00001 -0.00003 -0.00079 -0.00082 1.11877 D30 -1.00708 0.00000 -0.00004 -0.00061 -0.00066 -1.00773 D31 1.05972 0.00000 0.00001 -0.00041 -0.00040 1.05932 D32 -1.02207 -0.00001 0.00000 -0.00060 -0.00060 -1.02267 D33 -3.11589 0.00000 0.00000 -0.00044 -0.00043 -3.11632 D34 -3.09940 0.00000 0.00000 -0.00044 -0.00044 -3.09984 D35 1.10200 -0.00001 -0.00001 -0.00062 -0.00064 1.10136 D36 -0.99182 0.00000 -0.00001 -0.00046 -0.00047 -0.99229 D37 -1.06772 0.00001 0.00001 -0.00032 -0.00031 -1.06804 D38 3.13368 0.00000 -0.00001 -0.00051 -0.00051 3.13316 D39 1.03986 0.00001 0.00000 -0.00035 -0.00035 1.03951 D40 -1.09227 0.00001 -0.00003 -0.00010 -0.00013 -1.09240 D41 1.06643 -0.00001 -0.00004 -0.00055 -0.00059 1.06584 D42 -3.11572 0.00000 -0.00001 -0.00032 -0.00033 -3.11605 D43 1.03641 0.00001 -0.00003 -0.00008 -0.00010 1.03631 D44 -3.08808 -0.00001 -0.00004 -0.00052 -0.00056 -3.08864 D45 -0.98705 0.00000 -0.00001 -0.00029 -0.00030 -0.98735 D46 3.07098 0.00001 -0.00003 -0.00006 -0.00009 3.07089 D47 -1.05351 -0.00001 -0.00004 -0.00051 -0.00054 -1.05406 D48 1.04752 0.00000 -0.00001 -0.00028 -0.00029 1.04723 D49 -1.29060 0.00001 0.00017 0.00188 0.00205 -1.28856 D50 2.88562 0.00001 0.00016 0.00188 0.00205 2.88767 D51 0.85546 0.00001 0.00017 0.00193 0.00210 0.85756 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002192 0.001800 NO RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-1.604390D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.674106 1.704270 -1.394714 2 6 0 -1.866905 1.529397 -0.336409 3 1 0 -1.132168 2.079608 0.249698 4 1 0 -2.855975 1.919382 -0.099602 5 6 0 -1.817596 0.040505 -0.027619 6 6 0 -0.492126 -0.591098 -0.481171 7 1 0 -0.411172 -0.434778 -1.559599 8 1 0 -0.566760 -1.673660 -0.326998 9 6 0 0.765011 -0.074824 0.210546 10 1 0 0.719978 -0.261062 1.284706 11 1 0 0.869663 1.000685 0.066217 12 6 0 2.001173 -0.748002 -0.348050 13 1 0 1.993702 -1.823500 -0.172137 14 1 0 2.126633 -0.550494 -1.412492 15 6 0 -2.088562 -0.214246 1.452905 16 1 0 -1.361673 0.291214 2.088372 17 1 0 -2.046696 -1.283084 1.676779 18 1 0 -3.081214 0.152528 1.711318 19 8 0 -2.867857 -0.531983 -0.808264 20 1 0 -2.920792 -1.469109 -0.613875 21 8 0 3.197045 -0.292032 0.323074 22 8 0 3.519214 0.915690 -0.040524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089844 0.000000 3 H 1.771628 1.089079 0.000000 4 H 1.766466 1.089232 1.766124 0.000000 5 C 2.158160 1.521375 2.169022 2.147927 0.000000 6 C 2.738678 2.531299 2.841917 3.469278 1.536719 7 H 2.489521 2.733740 3.180491 3.694688 2.133281 8 H 3.711690 3.456882 3.839177 4.266399 2.143030 9 C 3.419258 3.130442 2.870957 4.145430 2.596129 10 H 4.095542 3.539170 3.159181 4.411133 2.872703 11 H 3.016639 2.816105 2.281461 3.840817 2.855190 12 C 4.540575 4.488731 4.262687 5.546941 3.912469 13 H 5.233801 5.115974 5.018292 6.126483 4.245161 14 H 4.419264 4.629497 4.505562 5.714049 4.221860 15 C 3.458527 2.508200 2.761188 2.748012 1.526522 16 H 3.771767 2.769101 2.575217 3.109839 2.179022 17 H 4.300835 3.463423 3.765716 3.750501 2.170103 18 H 3.746371 2.750182 3.106244 2.540067 2.152482 19 O 2.601882 2.339623 3.309426 2.551771 1.428355 20 H 3.497753 3.190409 4.066735 3.427908 1.959509 21 O 5.537520 5.421818 4.936815 6.458178 5.037876 22 O 5.424597 5.429038 4.803570 6.453985 5.408110 6 7 8 9 10 6 C 0.000000 7 H 1.092702 0.000000 8 H 1.096029 1.754520 0.000000 9 C 1.524928 2.155548 2.149150 0.000000 10 H 2.167128 3.065902 2.499744 1.091116 0.000000 11 H 2.165150 2.518803 3.061053 1.090184 1.760434 12 C 2.501775 2.717604 2.729756 1.514362 2.131775 13 H 2.791712 3.104356 2.569514 2.171174 2.487162 14 H 2.779731 2.544698 3.113546 2.171296 3.055704 15 C 2.535996 3.455062 2.759316 3.115409 2.813962 16 H 2.852567 3.839037 3.213507 2.860594 2.298730 17 H 2.748141 3.724071 2.521483 3.393439 2.975355 18 H 3.473236 4.262974 3.716473 4.134907 3.847352 19 O 2.398871 2.570847 2.613443 3.800618 4.162509 20 H 2.585911 2.874445 2.380253 4.026022 4.280093 21 O 3.787642 4.072354 4.061739 2.444306 2.657359 22 O 4.307601 4.424849 4.845821 2.937649 3.313110 11 12 13 14 15 11 H 0.000000 12 C 2.123638 0.000000 13 H 3.048983 1.089815 0.000000 14 H 2.484494 1.089857 1.782329 0.000000 15 C 3.485693 4.500474 4.679246 5.107978 0.000000 16 H 3.093754 4.280754 4.565135 5.013262 1.089805 17 H 4.039141 4.557575 4.476087 5.243754 1.092835 18 H 4.362930 5.557212 5.762540 6.113436 1.089338 19 O 4.133139 4.895499 5.070250 5.030941 2.412704 20 H 4.574927 4.981607 4.947018 5.192124 2.557121 21 O 2.674659 1.445139 2.009642 2.055426 5.405573 22 O 2.653062 2.273079 3.138099 2.443619 5.912210 16 17 18 19 20 16 H 0.000000 17 H 1.765526 0.000000 18 H 1.765850 1.769859 0.000000 19 O 3.367008 2.722847 2.619612 0.000000 20 H 3.582140 2.458809 2.839360 0.958539 0.000000 21 O 4.923247 5.505591 6.445262 6.174183 6.300105 22 O 5.361457 6.226001 6.871464 6.593925 6.891276 21 22 21 O 0.000000 22 O 1.301763 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.667640 1.678999 -1.424760 2 6 0 -1.858281 1.524554 -0.362892 3 1 0 -1.121557 2.084892 0.211000 4 1 0 -2.846338 1.920234 -0.131363 5 6 0 -1.810108 0.041751 -0.025912 6 6 0 -0.486433 -0.600057 -0.470292 7 1 0 -0.407705 -0.464403 -1.551678 8 1 0 -0.562051 -1.679391 -0.295364 9 6 0 0.772883 -0.072302 0.208679 10 1 0 0.730029 -0.237995 1.286289 11 1 0 0.878531 1.000130 0.043662 12 6 0 2.006963 -0.757564 -0.339734 13 1 0 1.998566 -1.829507 -0.143354 14 1 0 2.130280 -0.580520 -1.408021 15 6 0 -2.078068 -0.184418 1.459791 16 1 0 -1.349137 0.332127 2.083903 17 1 0 -2.037013 -1.248852 1.703887 18 1 0 -3.069688 0.188470 1.713373 19 8 0 -2.862817 -0.544164 -0.793183 20 1 0 -2.916468 -1.477351 -0.580865 21 8 0 3.204895 -0.290416 0.319930 22 8 0 3.527730 0.909753 -0.067315 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5147530 0.6366756 0.6215977 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 480.1173034824 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 = 480.1026615055 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r048-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000381 -0.000035 -0.000021 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045385517 A.U. after 12 cycles NFock= 12 Conv=0.32D-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 -0.000002665 0.000002482 0.000010163 2 6 0.000008831 0.000007717 -0.000007868 3 1 -0.000010728 -0.000007801 -0.000008540 4 1 0.000013490 -0.000006707 -0.000001400 5 6 0.000012095 0.000008828 0.000020106 6 6 -0.000003070 0.000001321 -0.000004439 7 1 0.000003333 -0.000003266 0.000013927 8 1 0.000000855 0.000012681 -0.000000428 9 6 -0.000002479 0.000000957 -0.000000401 10 1 -0.000001537 0.000000057 -0.000019205 11 1 -0.000004353 -0.000011827 0.000000846 12 6 -0.000003861 0.000027947 -0.000009899 13 1 0.000005186 0.000012408 0.000002468 14 1 0.000002667 -0.000008056 0.000013487 15 6 -0.000005687 0.000002140 0.000015987 16 1 -0.000013477 -0.000007651 -0.000004963 17 1 -0.000001032 0.000009330 0.000002409 18 1 0.000016059 -0.000007895 -0.000001645 19 8 -0.000017498 -0.000036209 0.000001775 20 1 0.000002406 0.000028541 -0.000014757 21 8 0.000012504 -0.000030009 -0.000000771 22 8 -0.000011040 0.000005013 -0.000006854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036209 RMS 0.000011407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031093 RMS 0.000008071 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.60D-07 DEPred=-1.60D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 4.72D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00236 0.00287 0.00309 0.00365 0.00434 Eigenvalues --- 0.00588 0.01088 0.03162 0.03741 0.04438 Eigenvalues --- 0.04810 0.04904 0.04915 0.05386 0.05444 Eigenvalues --- 0.05536 0.05615 0.05721 0.06462 0.06994 Eigenvalues --- 0.08158 0.08899 0.11798 0.11973 0.12584 Eigenvalues --- 0.13861 0.15887 0.15985 0.16000 0.16000 Eigenvalues --- 0.16060 0.16113 0.16340 0.16674 0.17060 Eigenvalues --- 0.20373 0.22317 0.23055 0.26308 0.28384 Eigenvalues --- 0.29299 0.29461 0.30415 0.31479 0.33641 Eigenvalues --- 0.33953 0.34005 0.34170 0.34176 0.34303 Eigenvalues --- 0.34322 0.34350 0.34364 0.34458 0.34584 Eigenvalues --- 0.35458 0.37618 0.42077 0.53085 0.54545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.49041716D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02231 0.00824 -0.02791 -0.00199 -0.00065 Iteration 1 RMS(Cart)= 0.00057001 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05951 -0.00001 0.00001 -0.00003 -0.00002 2.05948 R2 2.05806 -0.00002 0.00001 -0.00005 -0.00004 2.05802 R3 2.05835 -0.00002 0.00001 -0.00005 -0.00004 2.05831 R4 2.87498 0.00000 0.00000 -0.00001 -0.00001 2.87498 R5 2.90398 0.00000 0.00002 -0.00001 0.00001 2.90399 R6 2.88471 0.00001 0.00001 0.00003 0.00004 2.88475 R7 2.69920 0.00002 -0.00004 0.00003 -0.00001 2.69919 R8 2.06491 -0.00001 0.00001 -0.00004 -0.00003 2.06487 R9 2.07119 -0.00001 0.00001 -0.00004 -0.00003 2.07116 R10 2.88170 -0.00001 0.00000 -0.00006 -0.00006 2.88164 R11 2.06191 -0.00002 0.00001 -0.00005 -0.00005 2.06186 R12 2.06015 -0.00001 0.00000 -0.00005 -0.00004 2.06011 R13 2.86173 0.00000 0.00001 0.00000 0.00001 2.86174 R14 2.05945 -0.00001 0.00001 -0.00003 -0.00003 2.05943 R15 2.05953 -0.00002 0.00001 -0.00004 -0.00003 2.05950 R16 2.73092 -0.00001 -0.00003 -0.00005 -0.00008 2.73084 R17 2.05943 -0.00002 0.00000 -0.00005 -0.00005 2.05939 R18 2.06516 -0.00001 0.00000 -0.00003 -0.00002 2.06514 R19 2.05855 -0.00002 0.00001 -0.00005 -0.00004 2.05851 R20 1.81138 -0.00003 0.00001 -0.00005 -0.00004 1.81133 R21 2.45998 0.00000 0.00002 0.00006 0.00008 2.46005 A1 1.89883 0.00000 0.00000 0.00000 0.00000 1.89883 A2 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A3 1.92665 0.00001 0.00000 0.00003 0.00003 1.92668 A4 1.89096 0.00000 0.00000 0.00000 0.00001 1.89096 A5 1.94263 0.00000 -0.00001 0.00001 0.00000 1.94263 A6 1.91314 0.00000 0.00001 -0.00004 -0.00003 1.91311 A7 1.95011 -0.00001 0.00001 -0.00009 -0.00008 1.95003 A8 1.93309 0.00000 -0.00001 0.00003 0.00002 1.93311 A9 1.83121 0.00000 -0.00001 0.00001 0.00001 1.83122 A10 1.95063 0.00001 0.00000 0.00004 0.00004 1.95067 A11 1.88407 0.00000 0.00001 -0.00001 0.00000 1.88407 A12 1.90992 0.00000 0.00000 0.00002 0.00002 1.90994 A13 1.87171 0.00000 -0.00001 -0.00001 -0.00002 1.87169 A14 1.88148 0.00000 0.00000 0.00000 -0.00001 1.88147 A15 2.02421 0.00001 0.00001 0.00005 0.00006 2.02427 A16 1.85998 0.00000 0.00000 0.00000 0.00000 1.85998 A17 1.91577 -0.00001 0.00000 -0.00007 -0.00007 1.91570 A18 1.90364 0.00000 0.00000 0.00003 0.00003 1.90367 A19 1.93344 0.00000 0.00001 -0.00001 0.00000 1.93344 A20 1.93166 0.00000 0.00001 -0.00001 -0.00001 1.93165 A21 1.93385 0.00000 -0.00002 -0.00001 -0.00002 1.93382 A22 1.87830 0.00000 0.00000 0.00002 0.00002 1.87833 A23 1.89753 0.00000 0.00000 0.00001 0.00001 1.89754 A24 1.88741 0.00000 0.00000 0.00000 0.00000 1.88741 A25 1.95363 0.00000 0.00000 -0.00005 -0.00006 1.95358 A26 1.95376 0.00000 -0.00002 0.00002 0.00000 1.95376 A27 1.94328 0.00002 0.00002 0.00017 0.00019 1.94347 A28 1.91483 0.00000 -0.00001 -0.00004 -0.00005 1.91477 A29 1.81531 -0.00001 0.00000 -0.00010 -0.00010 1.81521 A30 1.87668 -0.00001 0.00002 0.00000 0.00002 1.87670 A31 1.94952 0.00001 0.00000 0.00004 0.00003 1.94955 A32 1.93382 0.00000 -0.00001 0.00001 0.00000 1.93382 A33 1.91307 0.00000 0.00000 -0.00001 -0.00001 1.91306 A34 1.88454 0.00000 0.00001 0.00000 0.00001 1.88455 A35 1.88947 0.00000 0.00000 -0.00001 -0.00001 1.88946 A36 1.89190 0.00000 0.00000 -0.00003 -0.00003 1.89187 A37 1.89824 0.00001 -0.00001 0.00008 0.00007 1.89830 A38 1.94745 -0.00003 0.00000 -0.00010 -0.00010 1.94735 D1 0.95598 0.00000 -0.00002 0.00002 0.00000 0.95597 D2 -3.14023 0.00000 -0.00001 0.00002 0.00000 -3.14022 D3 -1.08109 0.00000 -0.00003 0.00006 0.00004 -1.08105 D4 -1.15451 0.00000 -0.00001 -0.00001 -0.00002 -1.15453 D5 1.03247 0.00000 -0.00001 0.00000 -0.00001 1.03246 D6 3.09161 0.00000 -0.00002 0.00004 0.00002 3.09163 D7 3.03706 0.00000 -0.00002 0.00001 -0.00001 3.03705 D8 -1.05915 0.00000 -0.00001 0.00001 0.00000 -1.05915 D9 0.99999 0.00000 -0.00002 0.00006 0.00004 1.00003 D10 -1.04188 0.00000 -0.00002 -0.00075 -0.00076 -1.04264 D11 -3.03869 0.00000 -0.00001 -0.00074 -0.00075 -3.03944 D12 1.10542 0.00000 -0.00002 -0.00081 -0.00083 1.10459 D13 3.06406 0.00000 -0.00002 -0.00074 -0.00076 3.06330 D14 1.06725 0.00000 -0.00001 -0.00074 -0.00074 1.06650 D15 -1.07182 -0.00001 -0.00001 -0.00081 -0.00082 -1.07265 D16 0.96291 0.00000 -0.00002 -0.00078 -0.00080 0.96211 D17 -1.03390 0.00000 -0.00001 -0.00078 -0.00079 -1.03469 D18 3.11021 -0.00001 -0.00002 -0.00085 -0.00087 3.10935 D19 -1.03310 0.00000 0.00000 0.00024 0.00024 -1.03286 D20 -3.13498 0.00000 0.00000 0.00021 0.00021 -3.13478 D21 1.06101 0.00000 0.00001 0.00024 0.00025 1.06125 D22 1.15359 0.00000 0.00001 0.00017 0.00018 1.15377 D23 -0.94829 0.00000 0.00001 0.00013 0.00014 -0.94815 D24 -3.03549 0.00000 0.00001 0.00017 0.00018 -3.03530 D25 -3.04362 0.00000 0.00002 0.00019 0.00021 -3.04341 D26 1.13768 0.00000 0.00001 0.00016 0.00017 1.13786 D27 -0.94951 0.00000 0.00002 0.00020 0.00022 -0.94930 D28 -3.08253 -0.00001 -0.00003 -0.00055 -0.00058 -3.08311 D29 1.11877 0.00000 -0.00004 -0.00045 -0.00049 1.11828 D30 -1.00773 -0.00001 -0.00005 -0.00050 -0.00054 -1.00827 D31 1.05932 0.00000 0.00000 0.00019 0.00019 1.05951 D32 -1.02267 0.00000 -0.00001 0.00018 0.00017 -1.02250 D33 -3.11632 0.00000 -0.00001 0.00020 0.00019 -3.11613 D34 -3.09984 0.00000 -0.00001 0.00016 0.00015 -3.09968 D35 1.10136 0.00000 -0.00002 0.00015 0.00013 1.10150 D36 -0.99229 0.00000 -0.00001 0.00016 0.00015 -0.99214 D37 -1.06804 0.00000 -0.00001 0.00014 0.00013 -1.06791 D38 3.13316 0.00000 -0.00002 0.00013 0.00011 3.13327 D39 1.03951 0.00000 -0.00001 0.00014 0.00012 1.03964 D40 -1.09240 0.00000 -0.00001 -0.00012 -0.00013 -1.09253 D41 1.06584 0.00000 -0.00004 -0.00020 -0.00024 1.06560 D42 -3.11605 0.00000 -0.00002 -0.00007 -0.00009 -3.11614 D43 1.03631 0.00000 -0.00001 -0.00013 -0.00014 1.03616 D44 -3.08864 0.00000 -0.00004 -0.00021 -0.00026 -3.08889 D45 -0.98735 0.00000 -0.00002 -0.00008 -0.00010 -0.98745 D46 3.07089 0.00000 -0.00001 -0.00010 -0.00011 3.07078 D47 -1.05406 0.00000 -0.00004 -0.00018 -0.00022 -1.05428 D48 1.04723 0.00000 -0.00002 -0.00005 -0.00007 1.04716 D49 -1.28856 0.00000 0.00017 0.00058 0.00075 -1.28780 D50 2.88767 0.00000 0.00017 0.00062 0.00079 2.88846 D51 0.85756 0.00001 0.00017 0.00071 0.00089 0.85844 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001680 0.001800 YES RMS Displacement 0.000570 0.001200 YES Predicted change in Energy=-2.911000D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5214 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5367 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5265 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4284 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0927 -DE/DX = 0.0 ! ! R9 R(6,8) 1.096 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5249 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0911 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5144 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0898 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0899 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4451 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0898 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0928 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9585 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3018 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7949 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3188 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.389 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.3439 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.3045 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.6149 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.7331 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.7578 -DE/DX = 0.0 ! ! A9 A(2,5,19) 104.9208 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.7627 -DE/DX = 0.0 ! ! A11 A(6,5,19) 107.9494 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.4303 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.241 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.8007 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.9786 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.5692 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.7655 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.0703 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.7779 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.676 -DE/DX = 0.0 ! ! A21 A(6,9,12) 110.8012 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.6188 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.7203 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.1407 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.9349 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.9423 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.342 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.7115 -DE/DX = 0.0 ! ! A29 A(13,12,21) 104.0097 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.5256 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.6993 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.7997 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.6111 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.976 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.2586 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.3979 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.761 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.5807 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.7733 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.9218 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -61.9417 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.1488 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 59.1561 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 177.1362 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 174.0105 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.6846 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 57.2954 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -59.6954 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -174.1043 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 63.336 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 175.5576 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 61.1487 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -61.411 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 55.1706 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -59.2383 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 178.202 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -59.1922 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -179.6213 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 60.7913 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 66.096 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -54.3331 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -173.9206 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -174.3864 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 65.1845 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -54.403 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -176.616 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 64.1007 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -57.7388 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 60.6943 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -58.5946 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) -178.552 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -177.6075 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 63.1035 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -56.8539 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -61.1939 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 179.5171 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 59.5597 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -62.5897 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 61.0683 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) -178.5368 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 59.3762 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -176.9659 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -56.5709 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 175.949 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -60.3931 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 60.0019 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -73.8288 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 165.4514 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) 49.1344 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.674106 1.704270 -1.394714 2 6 0 -1.866905 1.529397 -0.336409 3 1 0 -1.132168 2.079608 0.249698 4 1 0 -2.855975 1.919382 -0.099602 5 6 0 -1.817596 0.040505 -0.027619 6 6 0 -0.492126 -0.591098 -0.481171 7 1 0 -0.411172 -0.434778 -1.559599 8 1 0 -0.566760 -1.673660 -0.326998 9 6 0 0.765011 -0.074824 0.210546 10 1 0 0.719978 -0.261062 1.284706 11 1 0 0.869663 1.000685 0.066217 12 6 0 2.001173 -0.748002 -0.348050 13 1 0 1.993702 -1.823500 -0.172137 14 1 0 2.126633 -0.550494 -1.412492 15 6 0 -2.088562 -0.214246 1.452905 16 1 0 -1.361673 0.291214 2.088372 17 1 0 -2.046696 -1.283084 1.676779 18 1 0 -3.081214 0.152528 1.711318 19 8 0 -2.867857 -0.531983 -0.808264 20 1 0 -2.920792 -1.469109 -0.613875 21 8 0 3.197045 -0.292032 0.323074 22 8 0 3.519214 0.915690 -0.040524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089844 0.000000 3 H 1.771628 1.089079 0.000000 4 H 1.766466 1.089232 1.766124 0.000000 5 C 2.158160 1.521375 2.169022 2.147927 0.000000 6 C 2.738678 2.531299 2.841917 3.469278 1.536719 7 H 2.489521 2.733740 3.180491 3.694688 2.133281 8 H 3.711690 3.456882 3.839177 4.266399 2.143030 9 C 3.419258 3.130442 2.870957 4.145430 2.596129 10 H 4.095542 3.539170 3.159181 4.411133 2.872703 11 H 3.016639 2.816105 2.281461 3.840817 2.855190 12 C 4.540575 4.488731 4.262687 5.546941 3.912469 13 H 5.233801 5.115974 5.018292 6.126483 4.245161 14 H 4.419264 4.629497 4.505562 5.714049 4.221860 15 C 3.458527 2.508200 2.761188 2.748012 1.526522 16 H 3.771767 2.769101 2.575217 3.109839 2.179022 17 H 4.300835 3.463423 3.765716 3.750501 2.170103 18 H 3.746371 2.750182 3.106244 2.540067 2.152482 19 O 2.601882 2.339623 3.309426 2.551771 1.428355 20 H 3.497753 3.190409 4.066735 3.427908 1.959509 21 O 5.537520 5.421818 4.936815 6.458178 5.037876 22 O 5.424597 5.429038 4.803570 6.453985 5.408110 6 7 8 9 10 6 C 0.000000 7 H 1.092702 0.000000 8 H 1.096029 1.754520 0.000000 9 C 1.524928 2.155548 2.149150 0.000000 10 H 2.167128 3.065902 2.499744 1.091116 0.000000 11 H 2.165150 2.518803 3.061053 1.090184 1.760434 12 C 2.501775 2.717604 2.729756 1.514362 2.131775 13 H 2.791712 3.104356 2.569514 2.171174 2.487162 14 H 2.779731 2.544698 3.113546 2.171296 3.055704 15 C 2.535996 3.455062 2.759316 3.115409 2.813962 16 H 2.852567 3.839037 3.213507 2.860594 2.298730 17 H 2.748141 3.724071 2.521483 3.393439 2.975355 18 H 3.473236 4.262974 3.716473 4.134907 3.847352 19 O 2.398871 2.570847 2.613443 3.800618 4.162509 20 H 2.585911 2.874445 2.380253 4.026022 4.280093 21 O 3.787642 4.072354 4.061739 2.444306 2.657359 22 O 4.307601 4.424849 4.845821 2.937649 3.313110 11 12 13 14 15 11 H 0.000000 12 C 2.123638 0.000000 13 H 3.048983 1.089815 0.000000 14 H 2.484494 1.089857 1.782329 0.000000 15 C 3.485693 4.500474 4.679246 5.107978 0.000000 16 H 3.093754 4.280754 4.565135 5.013262 1.089805 17 H 4.039141 4.557575 4.476087 5.243754 1.092835 18 H 4.362930 5.557212 5.762540 6.113436 1.089338 19 O 4.133139 4.895499 5.070250 5.030941 2.412704 20 H 4.574927 4.981607 4.947018 5.192124 2.557121 21 O 2.674659 1.445139 2.009642 2.055426 5.405573 22 O 2.653062 2.273079 3.138099 2.443619 5.912210 16 17 18 19 20 16 H 0.000000 17 H 1.765526 0.000000 18 H 1.765850 1.769859 0.000000 19 O 3.367008 2.722847 2.619612 0.000000 20 H 3.582140 2.458809 2.839360 0.958539 0.000000 21 O 4.923247 5.505591 6.445262 6.174183 6.300105 22 O 5.361457 6.226001 6.871464 6.593925 6.891276 21 22 21 O 0.000000 22 O 1.301763 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.667640 1.678999 -1.424760 2 6 0 -1.858281 1.524554 -0.362892 3 1 0 -1.121557 2.084892 0.211000 4 1 0 -2.846338 1.920234 -0.131363 5 6 0 -1.810108 0.041751 -0.025912 6 6 0 -0.486433 -0.600057 -0.470292 7 1 0 -0.407705 -0.464403 -1.551678 8 1 0 -0.562051 -1.679391 -0.295364 9 6 0 0.772883 -0.072302 0.208679 10 1 0 0.730029 -0.237995 1.286289 11 1 0 0.878531 1.000130 0.043662 12 6 0 2.006963 -0.757564 -0.339734 13 1 0 1.998566 -1.829507 -0.143354 14 1 0 2.130280 -0.580520 -1.408021 15 6 0 -2.078068 -0.184418 1.459791 16 1 0 -1.349137 0.332127 2.083903 17 1 0 -2.037013 -1.248852 1.703887 18 1 0 -3.069688 0.188470 1.713373 19 8 0 -2.862817 -0.544164 -0.793183 20 1 0 -2.916468 -1.477351 -0.580865 21 8 0 3.204895 -0.290416 0.319930 22 8 0 3.527730 0.909753 -0.067315 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5147530 0.6366756 0.6215977 ********************************************************************** 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 -- -19.37612 -19.32332 -19.25517 -10.35514 -10.35368 Alpha occ. eigenvalues -- -10.30189 -10.29681 -10.28229 -10.27592 -1.31027 Alpha occ. eigenvalues -- -1.13397 -0.99144 -0.91967 -0.86628 -0.79975 Alpha occ. eigenvalues -- -0.78438 -0.72165 -0.66871 -0.62147 -0.61355 Alpha occ. eigenvalues -- -0.60261 -0.58354 -0.56333 -0.54566 -0.53495 Alpha occ. eigenvalues -- -0.49924 -0.48900 -0.48006 -0.47205 -0.46254 Alpha occ. eigenvalues -- -0.44673 -0.43688 -0.43378 -0.41031 -0.37539 Alpha occ. eigenvalues -- -0.36973 -0.35795 Alpha virt. eigenvalues -- 0.02496 0.03436 0.03793 0.04108 0.05111 Alpha virt. eigenvalues -- 0.05213 0.05543 0.06059 0.06380 0.07333 Alpha virt. eigenvalues -- 0.08011 0.08132 0.09389 0.09774 0.10438 Alpha virt. eigenvalues -- 0.10854 0.11314 0.11631 0.12028 0.12355 Alpha virt. eigenvalues -- 0.12566 0.13198 0.13545 0.13690 0.14542 Alpha virt. eigenvalues -- 0.14781 0.15037 0.15187 0.15839 0.16703 Alpha virt. eigenvalues -- 0.17321 0.17455 0.18022 0.18447 0.18580 Alpha virt. eigenvalues -- 0.19192 0.20129 0.20503 0.20855 0.21825 Alpha virt. eigenvalues -- 0.22190 0.22524 0.22848 0.23485 0.23778 Alpha virt. eigenvalues -- 0.24861 0.24996 0.25191 0.25572 0.26075 Alpha virt. eigenvalues -- 0.26545 0.26893 0.27510 0.28142 0.28617 Alpha virt. eigenvalues -- 0.28852 0.29688 0.30089 0.30283 0.30936 Alpha virt. eigenvalues -- 0.30938 0.31513 0.32078 0.32587 0.32678 Alpha virt. eigenvalues -- 0.33176 0.33973 0.34635 0.35259 0.35650 Alpha virt. eigenvalues -- 0.35815 0.36299 0.36488 0.36739 0.37459 Alpha virt. eigenvalues -- 0.37755 0.38123 0.38571 0.39020 0.39113 Alpha virt. eigenvalues -- 0.39609 0.40063 0.40788 0.41144 0.41349 Alpha virt. eigenvalues -- 0.41986 0.42563 0.42738 0.43280 0.44102 Alpha virt. eigenvalues -- 0.44420 0.44833 0.45162 0.45574 0.45980 Alpha virt. eigenvalues -- 0.47243 0.47732 0.48200 0.48754 0.49213 Alpha virt. eigenvalues -- 0.49655 0.50066 0.50325 0.50936 0.51113 Alpha virt. eigenvalues -- 0.51317 0.51879 0.52410 0.53001 0.53272 Alpha virt. eigenvalues -- 0.54455 0.54797 0.55005 0.55601 0.56009 Alpha virt. eigenvalues -- 0.56911 0.57102 0.58293 0.58602 0.59083 Alpha virt. eigenvalues -- 0.59427 0.59559 0.60413 0.61039 0.61723 Alpha virt. eigenvalues -- 0.62415 0.62846 0.63291 0.63626 0.64512 Alpha virt. eigenvalues -- 0.65404 0.66464 0.67148 0.67667 0.68520 Alpha virt. eigenvalues -- 0.68874 0.69232 0.69565 0.70693 0.71590 Alpha virt. eigenvalues -- 0.71893 0.72379 0.72696 0.73166 0.75078 Alpha virt. eigenvalues -- 0.75404 0.75811 0.76862 0.77366 0.78011 Alpha virt. eigenvalues -- 0.78496 0.78966 0.79415 0.79494 0.79965 Alpha virt. eigenvalues -- 0.81217 0.81472 0.82609 0.83288 0.83576 Alpha virt. eigenvalues -- 0.84005 0.84649 0.85197 0.85868 0.86056 Alpha virt. eigenvalues -- 0.87256 0.87403 0.88213 0.88559 0.89173 Alpha virt. eigenvalues -- 0.89547 0.90314 0.90555 0.91088 0.91340 Alpha virt. eigenvalues -- 0.92910 0.93263 0.93820 0.94110 0.94519 Alpha virt. eigenvalues -- 0.94649 0.95153 0.96007 0.96883 0.97603 Alpha virt. eigenvalues -- 0.98214 0.98679 0.99357 1.00550 1.00842 Alpha virt. eigenvalues -- 1.02364 1.02641 1.03340 1.03727 1.04200 Alpha virt. eigenvalues -- 1.04614 1.04977 1.05798 1.06475 1.06789 Alpha virt. eigenvalues -- 1.07170 1.07597 1.08248 1.08943 1.09756 Alpha virt. eigenvalues -- 1.10836 1.11010 1.11786 1.12309 1.12624 Alpha virt. eigenvalues -- 1.12937 1.13640 1.15129 1.16214 1.16611 Alpha virt. eigenvalues -- 1.17159 1.17412 1.18363 1.18762 1.19638 Alpha virt. eigenvalues -- 1.19734 1.20530 1.21569 1.21876 1.22650 Alpha virt. eigenvalues -- 1.23379 1.23919 1.24800 1.25450 1.26177 Alpha virt. eigenvalues -- 1.27576 1.28797 1.30388 1.30597 1.31055 Alpha virt. eigenvalues -- 1.31393 1.32303 1.32579 1.33343 1.34004 Alpha virt. eigenvalues -- 1.35736 1.36972 1.37879 1.38687 1.39256 Alpha virt. eigenvalues -- 1.39831 1.40561 1.40781 1.41393 1.42331 Alpha virt. eigenvalues -- 1.42890 1.43381 1.43681 1.44478 1.45981 Alpha virt. eigenvalues -- 1.46681 1.47226 1.48293 1.48686 1.48937 Alpha virt. eigenvalues -- 1.49280 1.51124 1.51474 1.52387 1.52906 Alpha virt. eigenvalues -- 1.54222 1.54560 1.55102 1.56045 1.56390 Alpha virt. eigenvalues -- 1.57050 1.58303 1.58616 1.59566 1.59885 Alpha virt. eigenvalues -- 1.61084 1.61797 1.62179 1.62606 1.63114 Alpha virt. eigenvalues -- 1.63426 1.64217 1.64702 1.65026 1.65985 Alpha virt. eigenvalues -- 1.66399 1.66975 1.67835 1.68259 1.68600 Alpha virt. eigenvalues -- 1.69641 1.70590 1.71081 1.71867 1.72398 Alpha virt. eigenvalues -- 1.72726 1.73608 1.74202 1.74803 1.75528 Alpha virt. eigenvalues -- 1.76933 1.77796 1.78699 1.79471 1.80885 Alpha virt. eigenvalues -- 1.81125 1.81870 1.82445 1.83414 1.83962 Alpha virt. eigenvalues -- 1.85268 1.85942 1.86802 1.88080 1.88678 Alpha virt. eigenvalues -- 1.90082 1.90546 1.90855 1.91917 1.92286 Alpha virt. eigenvalues -- 1.93190 1.94035 1.95185 1.95857 1.96804 Alpha virt. eigenvalues -- 1.98187 1.98336 1.99566 1.99772 2.00511 Alpha virt. eigenvalues -- 2.01220 2.02212 2.02764 2.04388 2.05544 Alpha virt. eigenvalues -- 2.06177 2.06386 2.07649 2.09201 2.09796 Alpha virt. eigenvalues -- 2.09989 2.11547 2.12436 2.13946 2.15099 Alpha virt. eigenvalues -- 2.15978 2.16100 2.17161 2.17890 2.18274 Alpha virt. eigenvalues -- 2.20044 2.20637 2.21253 2.21790 2.22811 Alpha virt. eigenvalues -- 2.23070 2.23867 2.25617 2.26066 2.27996 Alpha virt. eigenvalues -- 2.28748 2.30150 2.31843 2.33047 2.33771 Alpha virt. eigenvalues -- 2.34669 2.36886 2.37205 2.37816 2.39181 Alpha virt. eigenvalues -- 2.39745 2.40818 2.42662 2.43011 2.45114 Alpha virt. eigenvalues -- 2.46304 2.47918 2.49251 2.49560 2.51689 Alpha virt. eigenvalues -- 2.52404 2.54433 2.55996 2.59730 2.60710 Alpha virt. eigenvalues -- 2.62373 2.62940 2.65689 2.67575 2.69825 Alpha virt. eigenvalues -- 2.70198 2.72266 2.74613 2.76127 2.77912 Alpha virt. eigenvalues -- 2.79202 2.80829 2.82763 2.87664 2.88137 Alpha virt. eigenvalues -- 2.90363 2.91337 2.91797 2.94248 2.96169 Alpha virt. eigenvalues -- 2.99147 2.99216 3.02193 3.03778 3.05458 Alpha virt. eigenvalues -- 3.08000 3.08922 3.10874 3.15833 3.17049 Alpha virt. eigenvalues -- 3.22538 3.22793 3.25420 3.26842 3.28983 Alpha virt. eigenvalues -- 3.30657 3.31378 3.31767 3.32455 3.34278 Alpha virt. eigenvalues -- 3.36176 3.38225 3.38931 3.40927 3.42320 Alpha virt. eigenvalues -- 3.42552 3.44642 3.45511 3.47085 3.47972 Alpha virt. eigenvalues -- 3.50317 3.50771 3.51448 3.52639 3.53179 Alpha virt. eigenvalues -- 3.53678 3.55880 3.56460 3.56674 3.58874 Alpha virt. eigenvalues -- 3.59580 3.60179 3.60801 3.61456 3.62563 Alpha virt. eigenvalues -- 3.65823 3.66294 3.67376 3.67882 3.68461 Alpha virt. eigenvalues -- 3.70089 3.71398 3.71886 3.73537 3.74219 Alpha virt. eigenvalues -- 3.75371 3.76167 3.76736 3.77823 3.78683 Alpha virt. eigenvalues -- 3.80145 3.82038 3.82192 3.83952 3.85099 Alpha virt. eigenvalues -- 3.85898 3.87032 3.88096 3.89149 3.90037 Alpha virt. eigenvalues -- 3.90780 3.91846 3.92102 3.93861 3.95178 Alpha virt. eigenvalues -- 3.96199 3.97954 3.99029 4.00500 4.02334 Alpha virt. eigenvalues -- 4.03644 4.04800 4.05664 4.06708 4.07518 Alpha virt. eigenvalues -- 4.09269 4.10381 4.10833 4.11989 4.14498 Alpha virt. eigenvalues -- 4.16252 4.16657 4.17161 4.17423 4.20799 Alpha virt. eigenvalues -- 4.21356 4.22098 4.24603 4.26125 4.26458 Alpha virt. eigenvalues -- 4.27532 4.28582 4.29696 4.31294 4.32753 Alpha virt. eigenvalues -- 4.34719 4.35392 4.38089 4.39204 4.40322 Alpha virt. eigenvalues -- 4.41022 4.42501 4.45440 4.46887 4.47491 Alpha virt. eigenvalues -- 4.49612 4.50480 4.51334 4.52102 4.52559 Alpha virt. eigenvalues -- 4.54522 4.55317 4.57877 4.59307 4.59753 Alpha virt. eigenvalues -- 4.61400 4.63155 4.65181 4.66132 4.66771 Alpha virt. eigenvalues -- 4.67533 4.67681 4.68657 4.69709 4.72668 Alpha virt. eigenvalues -- 4.73691 4.74667 4.76570 4.77789 4.79399 Alpha virt. eigenvalues -- 4.82334 4.83581 4.85878 4.86811 4.88037 Alpha virt. eigenvalues -- 4.88683 4.90947 4.92352 4.93795 4.94476 Alpha virt. eigenvalues -- 4.96710 4.97249 4.98557 5.01873 5.01935 Alpha virt. eigenvalues -- 5.03610 5.05613 5.07014 5.07397 5.10262 Alpha virt. eigenvalues -- 5.11164 5.13119 5.14513 5.14887 5.15351 Alpha virt. eigenvalues -- 5.17033 5.17467 5.20133 5.21123 5.23368 Alpha virt. eigenvalues -- 5.24848 5.27177 5.29289 5.30059 5.31140 Alpha virt. eigenvalues -- 5.32500 5.33488 5.35088 5.36146 5.36276 Alpha virt. eigenvalues -- 5.40178 5.41991 5.42776 5.44890 5.45507 Alpha virt. eigenvalues -- 5.47246 5.49419 5.49742 5.52621 5.53812 Alpha virt. eigenvalues -- 5.54610 5.57842 5.62137 5.62528 5.64162 Alpha virt. eigenvalues -- 5.65282 5.67724 5.71181 5.74911 5.77936 Alpha virt. eigenvalues -- 5.82697 5.84141 5.86590 5.88378 5.89243 Alpha virt. eigenvalues -- 5.91451 5.91736 5.93789 5.95357 5.97401 Alpha virt. eigenvalues -- 5.99849 6.01648 6.05236 6.08308 6.11027 Alpha virt. eigenvalues -- 6.12287 6.15958 6.17588 6.20333 6.20562 Alpha virt. eigenvalues -- 6.25046 6.31806 6.38540 6.42667 6.45071 Alpha virt. eigenvalues -- 6.47558 6.48985 6.57386 6.59460 6.61432 Alpha virt. eigenvalues -- 6.63527 6.65081 6.66473 6.68000 6.68192 Alpha virt. eigenvalues -- 6.68953 6.72242 6.74783 6.77786 6.79243 Alpha virt. eigenvalues -- 6.79614 6.87617 6.91615 6.95378 7.05387 Alpha virt. eigenvalues -- 7.06715 7.09988 7.17027 7.18268 7.23166 Alpha virt. eigenvalues -- 7.24053 7.24841 7.32844 7.35402 7.43004 Alpha virt. eigenvalues -- 7.55203 7.64659 7.75590 7.91850 7.95383 Alpha virt. eigenvalues -- 8.25053 8.32250 13.26375 14.75323 16.61702 Alpha virt. eigenvalues -- 17.37797 17.59168 17.71873 18.09140 18.38578 Alpha virt. eigenvalues -- 19.50115 Beta occ. eigenvalues -- -19.36726 -19.30648 -19.25516 -10.35548 -10.35367 Beta occ. eigenvalues -- -10.30160 -10.29683 -10.28229 -10.27591 -1.28199 Beta occ. eigenvalues -- -1.13395 -0.96353 -0.91472 -0.86066 -0.79974 Beta occ. eigenvalues -- -0.77800 -0.71599 -0.66788 -0.61012 -0.60758 Beta occ. eigenvalues -- -0.58599 -0.56562 -0.54449 -0.54191 -0.53123 Beta occ. eigenvalues -- -0.49101 -0.48483 -0.47304 -0.46184 -0.45270 Beta occ. eigenvalues -- -0.44588 -0.43632 -0.43130 -0.40840 -0.36693 Beta occ. eigenvalues -- -0.35007 Beta virt. eigenvalues -- -0.03326 0.02508 0.03466 0.03816 0.04121 Beta virt. eigenvalues -- 0.05173 0.05240 0.05557 0.06097 0.06418 Beta virt. eigenvalues -- 0.07397 0.08035 0.08177 0.09467 0.09777 Beta virt. eigenvalues -- 0.10447 0.10926 0.11344 0.11634 0.12040 Beta virt. eigenvalues -- 0.12373 0.12658 0.13263 0.13569 0.13773 Beta virt. eigenvalues -- 0.14555 0.14814 0.15157 0.15207 0.15908 Beta virt. eigenvalues -- 0.16844 0.17326 0.17575 0.18061 0.18548 Beta virt. eigenvalues -- 0.18641 0.19240 0.20225 0.20574 0.20883 Beta virt. eigenvalues -- 0.21990 0.22240 0.22698 0.22956 0.23741 Beta virt. eigenvalues -- 0.23789 0.24961 0.25160 0.25282 0.25771 Beta virt. eigenvalues -- 0.26131 0.26884 0.27097 0.27536 0.28422 Beta virt. eigenvalues -- 0.28638 0.28942 0.29756 0.30154 0.30350 Beta virt. eigenvalues -- 0.30940 0.31002 0.31551 0.32199 0.32617 Beta virt. eigenvalues -- 0.32748 0.33192 0.34018 0.34668 0.35271 Beta virt. eigenvalues -- 0.35706 0.35857 0.36329 0.36508 0.36792 Beta virt. eigenvalues -- 0.37528 0.37777 0.38157 0.38588 0.39041 Beta virt. eigenvalues -- 0.39124 0.39647 0.40101 0.40798 0.41179 Beta virt. eigenvalues -- 0.41382 0.42005 0.42576 0.42759 0.43333 Beta virt. eigenvalues -- 0.44167 0.44452 0.44872 0.45194 0.45597 Beta virt. eigenvalues -- 0.46009 0.47273 0.47746 0.48263 0.48768 Beta virt. eigenvalues -- 0.49232 0.49681 0.50067 0.50348 0.50979 Beta virt. eigenvalues -- 0.51144 0.51343 0.51898 0.52408 0.53041 Beta virt. eigenvalues -- 0.53292 0.54477 0.54808 0.55014 0.55658 Beta virt. eigenvalues -- 0.56061 0.56923 0.57130 0.58305 0.58617 Beta virt. eigenvalues -- 0.59093 0.59454 0.59728 0.60459 0.61053 Beta virt. eigenvalues -- 0.61743 0.62474 0.62965 0.63335 0.63659 Beta virt. eigenvalues -- 0.64577 0.65428 0.66500 0.67196 0.67693 Beta virt. eigenvalues -- 0.68543 0.68939 0.69279 0.69638 0.70752 Beta virt. eigenvalues -- 0.71639 0.71909 0.72400 0.72800 0.73202 Beta virt. eigenvalues -- 0.75169 0.75450 0.75879 0.77080 0.77506 Beta virt. eigenvalues -- 0.78184 0.78570 0.79055 0.79534 0.79549 Beta virt. eigenvalues -- 0.80150 0.81241 0.81559 0.82835 0.83339 Beta virt. eigenvalues -- 0.83664 0.84081 0.84708 0.85231 0.85956 Beta virt. eigenvalues -- 0.86133 0.87285 0.87578 0.88318 0.88609 Beta virt. eigenvalues -- 0.89193 0.89746 0.90417 0.90759 0.91123 Beta virt. eigenvalues -- 0.91418 0.92971 0.93365 0.93917 0.94165 Beta virt. eigenvalues -- 0.94585 0.94682 0.95278 0.96015 0.96993 Beta virt. eigenvalues -- 0.97676 0.98367 0.98741 0.99448 1.00593 Beta virt. eigenvalues -- 1.00880 1.02432 1.02657 1.03438 1.03822 Beta virt. eigenvalues -- 1.04301 1.04665 1.05055 1.05878 1.06625 Beta virt. eigenvalues -- 1.06841 1.07231 1.07708 1.08270 1.09055 Beta virt. eigenvalues -- 1.09808 1.10855 1.11075 1.11851 1.12398 Beta virt. eigenvalues -- 1.12649 1.13008 1.13746 1.15161 1.16244 Beta virt. eigenvalues -- 1.16619 1.17191 1.17435 1.18387 1.18810 Beta virt. eigenvalues -- 1.19688 1.19825 1.20581 1.21629 1.21885 Beta virt. eigenvalues -- 1.22716 1.23434 1.23996 1.24836 1.25522 Beta virt. eigenvalues -- 1.26211 1.27832 1.28837 1.30436 1.30650 Beta virt. eigenvalues -- 1.31139 1.31398 1.32317 1.32640 1.33421 Beta virt. eigenvalues -- 1.34056 1.35771 1.37024 1.37943 1.38818 Beta virt. eigenvalues -- 1.39322 1.39956 1.40618 1.40817 1.41475 Beta virt. eigenvalues -- 1.42394 1.42978 1.43425 1.43715 1.44544 Beta virt. eigenvalues -- 1.46110 1.46753 1.47261 1.48429 1.48769 Beta virt. eigenvalues -- 1.49051 1.49313 1.51165 1.51506 1.52465 Beta virt. eigenvalues -- 1.52942 1.54266 1.54619 1.55144 1.56066 Beta virt. eigenvalues -- 1.56453 1.57182 1.58346 1.58665 1.59593 Beta virt. eigenvalues -- 1.59944 1.61178 1.61814 1.62213 1.62639 Beta virt. eigenvalues -- 1.63145 1.63461 1.64234 1.64735 1.65081 Beta virt. eigenvalues -- 1.66037 1.66431 1.67055 1.67890 1.68384 Beta virt. eigenvalues -- 1.68649 1.69688 1.70621 1.71161 1.71890 Beta virt. eigenvalues -- 1.72493 1.72794 1.73651 1.74235 1.74860 Beta virt. eigenvalues -- 1.75582 1.77002 1.77875 1.78761 1.79535 Beta virt. eigenvalues -- 1.80993 1.81270 1.81948 1.82500 1.83464 Beta virt. eigenvalues -- 1.84015 1.85358 1.86014 1.86897 1.88197 Beta virt. eigenvalues -- 1.88825 1.90210 1.90643 1.91130 1.92047 Beta virt. eigenvalues -- 1.92344 1.93265 1.94159 1.95322 1.95923 Beta virt. eigenvalues -- 1.96891 1.98359 1.98402 1.99764 1.99878 Beta virt. eigenvalues -- 2.00628 2.01445 2.02323 2.03036 2.04447 Beta virt. eigenvalues -- 2.05835 2.06299 2.06451 2.07831 2.09352 Beta virt. eigenvalues -- 2.10157 2.10743 2.12085 2.12768 2.14114 Beta virt. eigenvalues -- 2.15295 2.16327 2.16680 2.17434 2.18254 Beta virt. eigenvalues -- 2.18434 2.20342 2.20866 2.21448 2.22011 Beta virt. eigenvalues -- 2.23119 2.23384 2.24404 2.26067 2.26635 Beta virt. eigenvalues -- 2.28305 2.29014 2.30608 2.32032 2.33302 Beta virt. eigenvalues -- 2.33960 2.34848 2.37090 2.37281 2.37882 Beta virt. eigenvalues -- 2.39401 2.40198 2.41024 2.42770 2.43189 Beta virt. eigenvalues -- 2.45408 2.46549 2.47997 2.49352 2.49861 Beta virt. eigenvalues -- 2.52231 2.52542 2.54723 2.56127 2.60043 Beta virt. eigenvalues -- 2.60884 2.62457 2.63039 2.65884 2.67856 Beta virt. eigenvalues -- 2.70053 2.70337 2.72572 2.75092 2.76290 Beta virt. eigenvalues -- 2.78062 2.79244 2.81063 2.83101 2.87860 Beta virt. eigenvalues -- 2.88352 2.90861 2.91647 2.92238 2.94454 Beta virt. eigenvalues -- 2.96527 2.99325 2.99428 3.02403 3.04042 Beta virt. eigenvalues -- 3.05648 3.08359 3.09031 3.10923 3.16297 Beta virt. eigenvalues -- 3.17240 3.22777 3.23128 3.26060 3.26955 Beta virt. eigenvalues -- 3.29132 3.30692 3.31433 3.32171 3.32483 Beta virt. eigenvalues -- 3.34443 3.36490 3.38263 3.39170 3.41057 Beta virt. eigenvalues -- 3.42387 3.42645 3.44877 3.45601 3.47247 Beta virt. eigenvalues -- 3.48016 3.50354 3.50797 3.51480 3.52681 Beta virt. eigenvalues -- 3.53315 3.53726 3.55938 3.56514 3.56705 Beta virt. eigenvalues -- 3.58899 3.59597 3.60203 3.60855 3.61487 Beta virt. eigenvalues -- 3.62581 3.65847 3.66323 3.67405 3.67932 Beta virt. eigenvalues -- 3.68512 3.70153 3.71417 3.71930 3.73599 Beta virt. eigenvalues -- 3.74264 3.75394 3.76204 3.76771 3.77882 Beta virt. eigenvalues -- 3.78709 3.80158 3.82059 3.82257 3.84020 Beta virt. eigenvalues -- 3.85126 3.86010 3.87077 3.88129 3.89233 Beta virt. eigenvalues -- 3.90085 3.90840 3.91880 3.92125 3.93930 Beta virt. eigenvalues -- 3.95216 3.96341 3.97980 3.99061 4.00538 Beta virt. eigenvalues -- 4.02422 4.03716 4.04852 4.05704 4.06782 Beta virt. eigenvalues -- 4.07602 4.09376 4.10436 4.10859 4.12066 Beta virt. eigenvalues -- 4.14600 4.16314 4.16823 4.17248 4.17526 Beta virt. eigenvalues -- 4.20859 4.21786 4.22216 4.24710 4.26191 Beta virt. eigenvalues -- 4.26624 4.27696 4.28954 4.29991 4.31457 Beta virt. eigenvalues -- 4.32954 4.34922 4.37685 4.38318 4.39909 Beta virt. eigenvalues -- 4.40378 4.41288 4.42588 4.45474 4.46962 Beta virt. eigenvalues -- 4.47615 4.49640 4.50582 4.51576 4.52290 Beta virt. eigenvalues -- 4.52752 4.54676 4.55389 4.58010 4.59379 Beta virt. eigenvalues -- 4.59928 4.61514 4.63787 4.65282 4.66253 Beta virt. eigenvalues -- 4.66897 4.67671 4.67866 4.69381 4.69746 Beta virt. eigenvalues -- 4.72818 4.73734 4.75091 4.76622 4.78024 Beta virt. eigenvalues -- 4.79555 4.82592 4.83677 4.85967 4.86873 Beta virt. eigenvalues -- 4.88119 4.88708 4.91028 4.92398 4.93902 Beta virt. eigenvalues -- 4.94708 4.96747 4.97331 4.98615 5.01919 Beta virt. eigenvalues -- 5.02003 5.03680 5.05641 5.07081 5.07590 Beta virt. eigenvalues -- 5.10303 5.11325 5.13201 5.14570 5.14938 Beta virt. eigenvalues -- 5.15415 5.17042 5.17523 5.20179 5.21129 Beta virt. eigenvalues -- 5.23387 5.24890 5.27227 5.29314 5.30087 Beta virt. eigenvalues -- 5.31186 5.32511 5.33521 5.35102 5.36159 Beta virt. eigenvalues -- 5.36306 5.40216 5.42010 5.42799 5.44962 Beta virt. eigenvalues -- 5.45561 5.47262 5.49461 5.49808 5.52644 Beta virt. eigenvalues -- 5.53927 5.54836 5.57926 5.62144 5.62560 Beta virt. eigenvalues -- 5.64216 5.65492 5.67813 5.71494 5.75109 Beta virt. eigenvalues -- 5.78010 5.82724 5.84205 5.88203 5.88536 Beta virt. eigenvalues -- 5.90181 5.91505 5.92047 5.94188 5.95417 Beta virt. eigenvalues -- 5.97443 6.00357 6.01663 6.06294 6.08337 Beta virt. eigenvalues -- 6.11446 6.12377 6.16068 6.19020 6.22185 Beta virt. eigenvalues -- 6.23998 6.28537 6.32248 6.38820 6.44732 Beta virt. eigenvalues -- 6.46848 6.47698 6.50617 6.59143 6.59803 Beta virt. eigenvalues -- 6.62302 6.64488 6.65390 6.66600 6.68202 Beta virt. eigenvalues -- 6.69029 6.69965 6.72420 6.78934 6.79544 Beta virt. eigenvalues -- 6.81326 6.83348 6.89101 6.95160 6.98482 Beta virt. eigenvalues -- 7.05476 7.06729 7.14163 7.18193 7.18995 Beta virt. eigenvalues -- 7.24577 7.25032 7.26462 7.34189 7.35407 Beta virt. eigenvalues -- 7.46051 7.55262 7.64681 7.76564 7.93118 Beta virt. eigenvalues -- 7.95402 8.26090 8.32254 13.29314 14.76743 Beta virt. eigenvalues -- 16.61707 17.37796 17.59181 17.71882 18.09142 Beta virt. eigenvalues -- 18.38583 19.50117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.404600 0.437317 0.004654 -0.008012 -0.056457 -0.038199 2 C 0.437317 6.646215 0.352473 0.494201 -0.567735 -0.078409 3 H 0.004654 0.352473 0.363830 -0.013566 -0.056186 0.002557 4 H -0.008012 0.494201 -0.013566 0.446311 -0.104910 -0.007240 5 C -0.056457 -0.567735 -0.056186 -0.104910 5.990564 -0.058982 6 C -0.038199 -0.078409 0.002557 -0.007240 -0.058982 6.124328 7 H -0.025147 -0.049316 0.005186 -0.008279 -0.119111 0.440835 8 H 0.002757 0.022364 0.007386 -0.000931 -0.224656 0.448848 9 C 0.009262 -0.019187 -0.019014 0.009809 0.118867 -0.073618 10 H 0.000804 -0.002960 0.001086 -0.001650 0.034677 -0.020791 11 H -0.004195 -0.003336 -0.018591 0.001790 0.004071 0.022287 12 C 0.001262 -0.017627 -0.001961 0.000040 -0.009533 -0.021824 13 H -0.000101 -0.002686 -0.000599 -0.000124 0.008669 -0.032480 14 H 0.000854 0.002362 -0.000221 0.000123 0.005816 -0.003267 15 C 0.020519 0.027164 -0.028440 -0.012280 -0.214805 -0.069733 16 H -0.001154 -0.016048 0.008924 0.000747 -0.013421 -0.021727 17 H 0.002407 0.013737 -0.004623 0.001844 -0.080593 -0.030719 18 H -0.000975 -0.027675 -0.004822 -0.012723 -0.052505 0.008533 19 O 0.026820 0.062477 0.008543 0.024073 -0.743854 0.130889 20 H -0.008203 -0.047631 -0.000884 -0.003644 0.047425 -0.003162 21 O 0.000128 -0.000933 0.000495 -0.000138 -0.004869 -0.003832 22 O -0.000064 0.000004 -0.000386 0.000178 -0.000906 -0.019628 7 8 9 10 11 12 1 H -0.025147 0.002757 0.009262 0.000804 -0.004195 0.001262 2 C -0.049316 0.022364 -0.019187 -0.002960 -0.003336 -0.017627 3 H 0.005186 0.007386 -0.019014 0.001086 -0.018591 -0.001961 4 H -0.008279 -0.000931 0.009809 -0.001650 0.001790 0.000040 5 C -0.119111 -0.224656 0.118867 0.034677 0.004071 -0.009533 6 C 0.440835 0.448848 -0.073618 -0.020791 0.022287 -0.021824 7 H 0.654904 -0.003246 -0.134085 0.038385 0.012889 -0.057173 8 H -0.003246 0.638061 -0.052753 -0.030762 -0.001982 -0.032152 9 C -0.134085 -0.052753 5.968973 0.281365 0.327162 -0.232078 10 H 0.038385 -0.030762 0.281365 0.675553 0.056682 -0.072642 11 H 0.012889 -0.001982 0.327162 0.056682 0.493214 -0.065678 12 C -0.057173 -0.032152 -0.232078 -0.072642 -0.065678 6.148757 13 H -0.002801 -0.031866 0.003599 -0.002137 0.013988 0.340884 14 H -0.011093 -0.004795 -0.005787 -0.002155 -0.030100 0.378576 15 C -0.023305 -0.040736 -0.003557 -0.033488 -0.004316 0.012929 16 H -0.002093 0.011116 0.005873 -0.051756 -0.008226 0.009442 17 H -0.002484 -0.036503 0.011294 0.002067 0.001322 0.004348 18 H 0.001735 -0.003887 0.001653 0.005719 0.000226 -0.002924 19 O 0.016844 0.065908 -0.012802 -0.003356 -0.002007 -0.001565 20 H 0.018298 -0.025688 -0.001364 0.000843 0.000931 0.000067 21 O -0.000174 0.005655 0.091133 -0.023514 -0.008175 -0.096653 22 O -0.000099 -0.002769 0.039850 -0.026736 -0.037353 -0.037138 13 14 15 16 17 18 1 H -0.000101 0.000854 0.020519 -0.001154 0.002407 -0.000975 2 C -0.002686 0.002362 0.027164 -0.016048 0.013737 -0.027675 3 H -0.000599 -0.000221 -0.028440 0.008924 -0.004623 -0.004822 4 H -0.000124 0.000123 -0.012280 0.000747 0.001844 -0.012723 5 C 0.008669 0.005816 -0.214805 -0.013421 -0.080593 -0.052505 6 C -0.032480 -0.003267 -0.069733 -0.021727 -0.030719 0.008533 7 H -0.002801 -0.011093 -0.023305 -0.002093 -0.002484 0.001735 8 H -0.031866 -0.004795 -0.040736 0.011116 -0.036503 -0.003887 9 C 0.003599 -0.005787 -0.003557 0.005873 0.011294 0.001653 10 H -0.002137 -0.002155 -0.033488 -0.051756 0.002067 0.005719 11 H 0.013988 -0.030100 -0.004316 -0.008226 0.001322 0.000226 12 C 0.340884 0.378576 0.012929 0.009442 0.004348 -0.002924 13 H 0.465644 -0.048168 0.003577 -0.001035 0.001110 0.000058 14 H -0.048168 0.452006 -0.000280 -0.000364 0.000167 -0.000058 15 C 0.003577 -0.000280 6.483298 0.345587 0.421943 0.485275 16 H -0.001035 -0.000364 0.345587 0.425677 0.000342 -0.042839 17 H 0.001110 0.000167 0.421943 0.000342 0.386260 -0.002502 18 H 0.000058 -0.000058 0.485275 -0.042839 -0.002502 0.458409 19 O -0.000821 -0.000341 0.030299 0.001624 0.012805 -0.002981 20 H -0.000157 -0.000048 0.016437 -0.001981 0.009500 0.011980 21 O 0.044804 -0.069075 0.001907 0.000573 0.000034 0.000070 22 O 0.003237 0.026977 0.001956 0.000749 0.000230 0.000045 19 20 21 22 1 H 0.026820 -0.008203 0.000128 -0.000064 2 C 0.062477 -0.047631 -0.000933 0.000004 3 H 0.008543 -0.000884 0.000495 -0.000386 4 H 0.024073 -0.003644 -0.000138 0.000178 5 C -0.743854 0.047425 -0.004869 -0.000906 6 C 0.130889 -0.003162 -0.003832 -0.019628 7 H 0.016844 0.018298 -0.000174 -0.000099 8 H 0.065908 -0.025688 0.005655 -0.002769 9 C -0.012802 -0.001364 0.091133 0.039850 10 H -0.003356 0.000843 -0.023514 -0.026736 11 H -0.002007 0.000931 -0.008175 -0.037353 12 C -0.001565 0.000067 -0.096653 -0.037138 13 H -0.000821 -0.000157 0.044804 0.003237 14 H -0.000341 -0.000048 -0.069075 0.026977 15 C 0.030299 0.016437 0.001907 0.001956 16 H 0.001624 -0.001981 0.000573 0.000749 17 H 0.012805 0.009500 0.000034 0.000230 18 H -0.002981 0.011980 0.000070 0.000045 19 O 9.165373 0.147871 0.000097 0.000088 20 H 0.147871 0.696895 -0.000021 -0.000077 21 O 0.000097 -0.000021 8.565573 -0.286143 22 O 0.000088 -0.000077 -0.286143 8.683020 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000097 -0.000803 -0.000666 0.000557 -0.000636 0.001911 2 C -0.000803 0.005603 0.000598 0.000414 0.002290 -0.006649 3 H -0.000666 0.000598 0.001055 -0.000188 0.001018 0.001075 4 H 0.000557 0.000414 -0.000188 -0.000150 -0.000856 0.001572 5 C -0.000636 0.002290 0.001018 -0.000856 0.015728 -0.021008 6 C 0.001911 -0.006649 0.001075 0.001572 -0.021008 0.032690 7 H -0.001412 0.005721 0.002326 0.000415 0.016703 -0.034498 8 H 0.000703 -0.003828 -0.001205 -0.000248 -0.015661 0.024628 9 C 0.000212 -0.001027 -0.006273 -0.000924 -0.001317 0.017690 10 H -0.000045 0.000853 0.002912 -0.000236 0.006558 -0.030212 11 H -0.000368 0.000441 0.001667 0.000200 0.003104 -0.005622 12 C -0.000263 0.001029 -0.000341 0.000083 0.004159 0.004365 13 H 0.000010 0.000176 0.000098 -0.000002 0.001775 -0.005895 14 H 0.000074 -0.000375 -0.000188 -0.000033 -0.002641 0.000949 15 C 0.000449 -0.003035 -0.000744 -0.000471 -0.006652 0.012492 16 H -0.000021 -0.000712 -0.001018 0.000212 -0.001446 0.007310 17 H -0.000091 0.000825 0.000020 0.000164 0.004741 -0.001100 18 H 0.000094 -0.001039 0.000238 -0.000060 -0.005810 -0.001493 19 O 0.000229 -0.001100 -0.000191 -0.000535 -0.001412 0.005195 20 H -0.000078 0.000536 0.000024 0.000104 0.001196 -0.001192 21 O -0.000030 -0.000063 0.000101 0.000000 0.002138 -0.002156 22 O -0.000065 0.000039 -0.000428 -0.000001 -0.000842 0.001154 7 8 9 10 11 12 1 H -0.001412 0.000703 0.000212 -0.000045 -0.000368 -0.000263 2 C 0.005721 -0.003828 -0.001027 0.000853 0.000441 0.001029 3 H 0.002326 -0.001205 -0.006273 0.002912 0.001667 -0.000341 4 H 0.000415 -0.000248 -0.000924 -0.000236 0.000200 0.000083 5 C 0.016703 -0.015661 -0.001317 0.006558 0.003104 0.004159 6 C -0.034498 0.024628 0.017690 -0.030212 -0.005622 0.004365 7 H 0.027804 -0.028183 -0.009871 0.007213 0.005449 0.014523 8 H -0.028183 0.054207 -0.002917 -0.015988 -0.004045 -0.008680 9 C -0.009871 -0.002917 0.094337 -0.060001 -0.014961 0.013566 10 H 0.007213 -0.015988 -0.060001 0.057978 0.007753 0.020062 11 H 0.005449 -0.004045 -0.014961 0.007753 0.009708 -0.001770 12 C 0.014523 -0.008680 0.013566 0.020062 -0.001770 -0.077956 13 H 0.002804 -0.006421 -0.015720 0.008365 0.002291 0.017079 14 H -0.005531 0.005192 0.008659 -0.010253 -0.002186 0.008397 15 C -0.002215 0.003920 -0.002669 -0.003555 -0.001879 -0.002101 16 H -0.000368 0.000993 -0.002298 -0.001857 -0.000491 -0.001573 17 H 0.001747 -0.005483 0.001672 0.002618 0.000439 0.000336 18 H -0.000766 0.001473 0.000513 -0.000486 -0.000305 0.000016 19 O -0.001075 0.001964 -0.001283 -0.000337 -0.000243 -0.000780 20 H 0.001062 -0.001864 0.000298 0.000125 0.000097 0.000206 21 O 0.000200 -0.000832 -0.018450 0.031418 -0.000986 -0.021276 22 O -0.000106 0.000428 0.011382 -0.014385 0.002567 0.016207 13 14 15 16 17 18 1 H 0.000010 0.000074 0.000449 -0.000021 -0.000091 0.000094 2 C 0.000176 -0.000375 -0.003035 -0.000712 0.000825 -0.001039 3 H 0.000098 -0.000188 -0.000744 -0.001018 0.000020 0.000238 4 H -0.000002 -0.000033 -0.000471 0.000212 0.000164 -0.000060 5 C 0.001775 -0.002641 -0.006652 -0.001446 0.004741 -0.005810 6 C -0.005895 0.000949 0.012492 0.007310 -0.001100 -0.001493 7 H 0.002804 -0.005531 -0.002215 -0.000368 0.001747 -0.000766 8 H -0.006421 0.005192 0.003920 0.000993 -0.005483 0.001473 9 C -0.015720 0.008659 -0.002669 -0.002298 0.001672 0.000513 10 H 0.008365 -0.010253 -0.003555 -0.001857 0.002618 -0.000486 11 H 0.002291 -0.002186 -0.001879 -0.000491 0.000439 -0.000305 12 C 0.017079 0.008397 -0.002101 -0.001573 0.000336 0.000016 13 H 0.008537 -0.004893 -0.000282 -0.000049 0.000086 0.000020 14 H -0.004893 0.001693 0.000610 0.000272 -0.000082 0.000015 15 C -0.000282 0.000610 0.005438 0.002111 -0.005875 0.005052 16 H -0.000049 0.000272 0.002111 -0.000722 -0.003005 0.003342 17 H 0.000086 -0.000082 -0.005875 -0.003005 0.005970 -0.002509 18 H 0.000020 0.000015 0.005052 0.003342 -0.002509 0.000894 19 O -0.000058 0.000169 0.000097 -0.000296 -0.000960 0.001232 20 H -0.000007 -0.000032 -0.000525 -0.000130 0.000571 -0.000392 21 O -0.006110 0.006662 -0.000630 -0.000702 0.000053 0.000032 22 O 0.002898 -0.011288 0.000224 0.000342 -0.000028 -0.000022 19 20 21 22 1 H 0.000229 -0.000078 -0.000030 -0.000065 2 C -0.001100 0.000536 -0.000063 0.000039 3 H -0.000191 0.000024 0.000101 -0.000428 4 H -0.000535 0.000104 0.000000 -0.000001 5 C -0.001412 0.001196 0.002138 -0.000842 6 C 0.005195 -0.001192 -0.002156 0.001154 7 H -0.001075 0.001062 0.000200 -0.000106 8 H 0.001964 -0.001864 -0.000832 0.000428 9 C -0.001283 0.000298 -0.018450 0.011382 10 H -0.000337 0.000125 0.031418 -0.014385 11 H -0.000243 0.000097 -0.000986 0.002567 12 C -0.000780 0.000206 -0.021276 0.016207 13 H -0.000058 -0.000007 -0.006110 0.002898 14 H 0.000169 -0.000032 0.006662 -0.011288 15 C 0.000097 -0.000525 -0.000630 0.000224 16 H -0.000296 -0.000130 -0.000702 0.000342 17 H -0.000960 0.000571 0.000053 -0.000028 18 H 0.001232 -0.000392 0.000032 -0.000022 19 O 0.000163 -0.000442 -0.000077 0.000020 20 H -0.000442 0.000354 0.000017 0.000002 21 O -0.000077 0.000017 0.456178 -0.157049 22 O 0.000020 0.000002 -0.157049 0.853259 Mulliken charges and spin densities: 1 2 1 H 0.231121 -0.000143 2 C -1.224773 -0.000107 3 H 0.394159 -0.000110 4 H 0.194380 0.000017 5 C 2.098437 0.001129 6 C -0.694668 0.001204 7 H 0.249329 0.001942 8 H 0.290634 -0.001846 9 C -0.314595 0.010618 10 H 0.174765 0.008501 11 H 0.249396 0.000863 12 C -0.247359 -0.014714 13 H 0.237404 0.004701 14 H 0.308874 -0.004810 15 C -1.419952 -0.000242 16 H 0.349990 -0.000106 17 H 0.288013 0.000109 18 H 0.180190 0.000039 19 O -0.925982 0.000280 20 H 0.142614 -0.000069 21 O -0.216942 0.288435 22 O -0.345035 0.704307 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.405113 -0.000343 5 C 2.098437 0.001129 6 C -0.154705 0.001300 9 C 0.109565 0.019982 12 C 0.298920 -0.014822 15 C -0.601759 -0.000200 19 O -0.783368 0.000211 21 O -0.216942 0.288435 22 O -0.345035 0.704307 Electronic spatial extent (au): = 1854.9532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5260 Y= -2.0897 Z= 0.5214 Tot= 2.6396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.4346 YY= -52.5489 ZZ= -56.7403 XY= -2.5216 XZ= -5.3997 YZ= 0.4581 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8600 YY= 8.0257 ZZ= 3.8343 XY= -2.5216 XZ= -5.3997 YZ= 0.4581 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.2464 YYY= -9.8693 ZZZ= -2.1943 XYY= -5.4025 XXY= -19.4506 XXZ= 3.9673 XZZ= 10.5185 YZZ= 0.8389 YYZ= -1.4121 XYZ= 1.0975 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1999.2334 YYYY= -283.8898 ZZZZ= -249.6981 XXXY= -16.4699 XXXZ= -48.7260 YYYX= 25.2351 YYYZ= 3.3722 ZZZX= 5.0608 ZZZY= 0.2031 XXYY= -319.4233 XXZZ= -345.2142 YYZZ= -91.7062 XXYZ= 6.9833 YYXZ= 8.3861 ZZXY= 1.8873 N-N= 4.801026615055D+02 E-N=-2.040130662030D+03 KE= 4.593158219465D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00427 0.00152 0.00142 2 C(13) -0.00001 -0.01628 -0.00581 -0.00543 3 H(1) 0.00001 0.04208 0.01501 0.01404 4 H(1) 0.00000 -0.01973 -0.00704 -0.00658 5 C(13) 0.00062 0.69816 0.24912 0.23288 6 C(13) -0.00091 -1.01796 -0.36323 -0.33955 7 H(1) 0.00001 0.03282 0.01171 0.01095 8 H(1) 0.00013 0.56278 0.20082 0.18772 9 C(13) 0.00625 7.02782 2.50770 2.34423 10 H(1) -0.00021 -0.93285 -0.33287 -0.31117 11 H(1) -0.00012 -0.53328 -0.19029 -0.17788 12 C(13) -0.01107 -12.44392 -4.44030 -4.15085 13 H(1) 0.00027 1.19008 0.42465 0.39697 14 H(1) 0.00326 14.58307 5.20360 4.86439 15 C(13) -0.00003 -0.03413 -0.01218 -0.01139 16 H(1) 0.00000 0.00526 0.00188 0.00175 17 H(1) 0.00000 0.00579 0.00207 0.00193 18 H(1) 0.00000 -0.01679 -0.00599 -0.00560 19 O(17) 0.00000 0.00255 0.00091 0.00085 20 H(1) 0.00000 -0.01537 -0.00548 -0.00513 21 O(17) 0.04056 -24.58544 -8.77269 -8.20082 22 O(17) 0.03941 -23.88967 -8.52443 -7.96874 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001447 -0.000757 -0.000690 2 Atom 0.001775 -0.000816 -0.000959 3 Atom 0.002182 -0.000803 -0.001379 4 Atom 0.001031 -0.000456 -0.000575 5 Atom 0.002517 -0.001212 -0.001305 6 Atom 0.003812 -0.002050 -0.001762 7 Atom 0.002492 -0.001647 -0.000844 8 Atom 0.002068 -0.000476 -0.001592 9 Atom 0.019007 -0.001634 -0.017373 10 Atom 0.006530 -0.005199 -0.001331 11 Atom 0.013301 -0.004765 -0.008536 12 Atom 0.010586 -0.001248 -0.009338 13 Atom 0.000274 0.006454 -0.006728 14 Atom 0.000667 -0.003089 0.002422 15 Atom 0.001459 -0.000786 -0.000673 16 Atom 0.001628 -0.001074 -0.000554 17 Atom 0.001095 -0.000543 -0.000552 18 Atom 0.000904 -0.000499 -0.000405 19 Atom 0.002383 -0.001185 -0.001197 20 Atom 0.000865 -0.000329 -0.000536 21 Atom -0.013058 -0.460306 0.473364 22 Atom -0.020204 -0.821442 0.841646 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000547 0.000730 -0.000197 2 Atom -0.000501 0.000308 -0.000020 3 Atom -0.001230 -0.000069 0.000026 4 Atom -0.000374 0.000059 -0.000012 5 Atom -0.000164 -0.000258 0.000147 6 Atom 0.001450 0.001647 0.000167 7 Atom 0.001015 0.001888 0.000495 8 Atom 0.002032 0.000463 0.000322 9 Atom -0.015403 -0.003493 0.002899 10 Atom 0.002059 -0.005716 -0.000861 11 Atom -0.002021 0.000484 -0.000873 12 Atom 0.010329 0.008949 0.003827 13 Atom 0.011343 0.001927 0.003718 14 Atom 0.007613 0.011976 0.007365 15 Atom 0.000264 -0.000580 -0.000057 16 Atom 0.000055 -0.001201 -0.000018 17 Atom 0.000566 -0.000557 -0.000183 18 Atom 0.000057 -0.000368 -0.000012 19 Atom 0.000312 0.000037 -0.000038 20 Atom 0.000435 0.000155 0.000030 21 Atom -0.527898 -0.982225 0.723700 22 Atom -1.032006 -1.851916 1.290267 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0009 -0.497 -0.177 -0.166 -0.1424 0.5113 0.8475 1 H(1) Bbb -0.0009 -0.465 -0.166 -0.155 0.3357 0.8305 -0.4446 Bcc 0.0018 0.963 0.343 0.321 0.9312 -0.2212 0.2899 Baa -0.0010 -0.135 -0.048 -0.045 -0.1619 -0.3269 0.9311 2 C(13) Bbb -0.0009 -0.120 -0.043 -0.040 0.1337 0.9276 0.3489 Bcc 0.0019 0.255 0.091 0.085 0.9777 -0.1810 0.1065 Baa -0.0014 -0.736 -0.263 -0.246 0.0153 -0.0122 0.9998 3 H(1) Bbb -0.0012 -0.664 -0.237 -0.221 0.3381 0.9411 0.0063 Bcc 0.0026 1.401 0.500 0.467 0.9410 -0.3379 -0.0185 Baa -0.0006 -0.308 -0.110 -0.103 -0.0482 -0.0509 0.9975 4 H(1) Bbb -0.0005 -0.291 -0.104 -0.097 0.2284 0.9717 0.0606 Bcc 0.0011 0.599 0.214 0.200 0.9724 -0.2308 0.0352 Baa -0.0014 -0.190 -0.068 -0.063 0.0303 -0.5676 0.8228 5 C(13) Bbb -0.0011 -0.151 -0.054 -0.050 0.0769 0.8220 0.5642 Bcc 0.0025 0.341 0.122 0.114 0.9966 -0.0461 -0.0686 Baa -0.0025 -0.338 -0.121 -0.113 -0.3163 0.7977 0.5134 6 C(13) Bbb -0.0021 -0.276 -0.099 -0.092 -0.0909 -0.5642 0.8206 Bcc 0.0046 0.614 0.219 0.205 0.9443 0.2129 0.2510 Baa -0.0019 -1.012 -0.361 -0.337 -0.1228 0.9646 -0.2332 7 H(1) Bbb -0.0017 -0.902 -0.322 -0.301 -0.4379 0.1582 0.8850 Bcc 0.0036 1.913 0.683 0.638 0.8906 0.2108 0.4030 Baa -0.0017 -0.903 -0.322 -0.301 0.1716 -0.5098 0.8430 8 H(1) Bbb -0.0016 -0.835 -0.298 -0.279 -0.4653 0.7123 0.5255 Bcc 0.0033 1.739 0.620 0.580 0.8684 0.4824 0.1150 Baa -0.0179 -2.404 -0.858 -0.802 0.0332 -0.1447 0.9889 9 C(13) Bbb -0.0098 -1.309 -0.467 -0.437 0.4797 0.8704 0.1112 Bcc 0.0277 3.713 1.325 1.238 0.8768 -0.4707 -0.0983 Baa -0.0056 -2.965 -1.058 -0.989 -0.2005 0.9770 -0.0721 10 H(1) Bbb -0.0043 -2.298 -0.820 -0.767 0.4377 0.1552 0.8856 Bcc 0.0099 5.263 1.878 1.756 0.8765 0.1461 -0.4588 Baa -0.0087 -4.657 -1.662 -1.553 -0.0018 0.2143 0.9768 11 H(1) Bbb -0.0048 -2.567 -0.916 -0.856 0.1140 0.9704 -0.2127 Bcc 0.0135 7.224 2.578 2.410 0.9935 -0.1109 0.0262 Baa -0.0128 -1.714 -0.611 -0.572 -0.3645 0.0175 0.9310 12 C(13) Bbb -0.0070 -0.941 -0.336 -0.314 -0.4264 0.8857 -0.1836 Bcc 0.0198 2.655 0.947 0.886 0.8278 0.4639 0.3154 Baa -0.0088 -4.687 -1.672 -1.563 0.6472 -0.5973 0.4737 13 H(1) Bbb -0.0071 -3.783 -1.350 -1.262 -0.4791 0.1646 0.8622 Bcc 0.0159 8.469 3.022 2.825 0.5929 0.7849 0.1797 Baa -0.0106 -5.642 -2.013 -1.882 0.7737 -0.1931 -0.6034 14 H(1) Bbb -0.0081 -4.331 -1.545 -1.445 -0.1376 0.8785 -0.4575 Bcc 0.0187 9.973 3.559 3.327 0.6185 0.4370 0.6531 Baa -0.0008 -0.111 -0.040 -0.037 0.2589 -0.6232 0.7379 15 C(13) Bbb -0.0008 -0.108 -0.039 -0.036 0.0708 0.7742 0.6290 Bcc 0.0016 0.220 0.078 0.073 0.9633 0.1106 -0.2446 Baa -0.0011 -0.581 -0.207 -0.194 0.3760 -0.4084 0.8318 16 H(1) Bbb -0.0011 -0.572 -0.204 -0.191 0.1503 0.9126 0.3801 Bcc 0.0022 1.153 0.411 0.384 0.9143 0.0179 -0.4046 Baa -0.0007 -0.390 -0.139 -0.130 0.0366 0.6390 0.7683 17 H(1) Bbb -0.0007 -0.380 -0.136 -0.127 -0.4006 0.7137 -0.5746 Bcc 0.0014 0.770 0.275 0.257 0.9155 0.2867 -0.2821 Baa -0.0005 -0.269 -0.096 -0.090 0.2173 -0.6455 0.7322 18 H(1) Bbb -0.0005 -0.266 -0.095 -0.089 0.1348 0.7628 0.6325 Bcc 0.0010 0.535 0.191 0.178 0.9668 0.0387 -0.2528 Baa -0.0012 0.090 0.032 0.030 -0.0720 0.7619 0.6437 19 O(17) Bbb -0.0012 0.084 0.030 0.028 0.0485 -0.6419 0.7652 Bcc 0.0024 -0.174 -0.062 -0.058 0.9962 0.0863 0.0093 Baa -0.0006 -0.297 -0.106 -0.099 -0.1610 0.1811 0.9702 20 H(1) Bbb -0.0005 -0.249 -0.089 -0.083 -0.2797 0.9343 -0.2208 Bcc 0.0010 0.545 0.195 0.182 0.9465 0.3069 0.0997 Baa -0.8550 61.869 22.076 20.637 -0.0536 0.8597 -0.5080 21 O(17) Bbb -0.7712 55.805 19.912 18.614 0.8251 0.3247 0.4624 Bcc 1.6262 -117.674 -41.989 -39.252 -0.5624 0.3944 0.7267 Baa -1.5323 110.878 39.564 36.985 0.3441 0.9111 -0.2268 22 O(17) Bbb -1.4900 107.813 38.470 35.963 0.7448 -0.1178 0.6568 Bcc 3.0223 -218.692 -78.035 -72.948 -0.5717 0.3949 0.7192 --------------------------------------------------------------------------------- 1\1\GINC-NODE355\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M048\\0,2\H,-1.6741058 939,1.7042704409,-1.3947137894\C,-1.8669047999,1.52939707,-0.336409266 \H,-1.1321675408,2.0796076,0.2496980965\H,-2.8559747959,1.9193824557,- 0.0996023642\C,-1.8175959528,0.0405051731,-0.0276186339\C,-0.492125589 3,-0.5910982198,-0.4811712202\H,-0.4111720371,-0.4347775353,-1.5595992 246\H,-0.5667604924,-1.6736595987,-0.3269980523\C,0.7650113194,-0.0748 239365,0.2105456649\H,0.719978267,-0.2610623593,1.2847064315\H,0.86966 25974,1.0006846668,0.0662167736\C,2.0011732193,-0.7480018511,-0.348049 7663\H,1.9937024218,-1.8234999156,-0.1721365674\H,2.1266332723,-0.5504 938195,-1.4124922721\C,-2.0885620429,-0.2142455462,1.4529048364\H,-1.3 616727916,0.2912140238,2.0883716798\H,-2.0466961129,-1.2830844621,1.67 67785006\H,-3.0812140486,0.1525276571,1.7113179493\O,-2.8678566843,-0. 531982581,-0.8082637996\H,-2.9207924944,-1.4691094752,-0.6138747429\O, 3.1970454752,-0.2920317392,0.3230736511\O,3.5192137043,0.915689952,-0. 0405238847\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0453855\S2=0.75 4587\S2-1=0.\S2A=0.750014\RMSD=3.208e-09\RMSF=1.141e-05\Dipole=-0.5997 895,-0.8266635,0.1880926\Quadrupole=-8.7949495,5.9483389,2.8466106,-1. 8169336,-4.0761475,0.3906246\PG=C01 [X(C6H13O3)]\\@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 3 days 13 hours 50 minutes 3.2 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 15:13:33 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-r048-avtz.chk" ---- M048 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.6741058939,1.7042704409,-1.3947137894 C,0,-1.8669047999,1.52939707,-0.336409266 H,0,-1.1321675408,2.0796076,0.2496980965 H,0,-2.8559747959,1.9193824557,-0.0996023642 C,0,-1.8175959528,0.0405051731,-0.0276186339 C,0,-0.4921255893,-0.5910982198,-0.4811712202 H,0,-0.4111720371,-0.4347775353,-1.5595992246 H,0,-0.5667604924,-1.6736595987,-0.3269980523 C,0,0.7650113194,-0.0748239365,0.2105456649 H,0,0.719978267,-0.2610623593,1.2847064315 H,0,0.8696625974,1.0006846668,0.0662167736 C,0,2.0011732193,-0.7480018511,-0.3480497663 H,0,1.9937024218,-1.8234999156,-0.1721365674 H,0,2.1266332723,-0.5504938195,-1.4124922721 C,0,-2.0885620429,-0.2142455462,1.4529048364 H,0,-1.3616727916,0.2912140238,2.0883716798 H,0,-2.0466961129,-1.2830844621,1.6767785006 H,0,-3.0812140486,0.1525276571,1.7113179493 O,0,-2.8678566843,-0.531982581,-0.8082637996 H,0,-2.9207924944,-1.4691094752,-0.6138747429 O,0,3.1970454752,-0.2920317392,0.3230736511 O,0,3.5192137043,0.915689952,-0.0405238847 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5214 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5367 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5265 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4284 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0927 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.096 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5249 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0911 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5144 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0898 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4451 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0898 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0928 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9585 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3018 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7949 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3188 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.389 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.3439 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.3045 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.6149 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.7331 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.7578 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 104.9208 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.7627 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 107.9494 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.4303 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.241 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.8007 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.9786 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.5692 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.7655 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.0703 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.7779 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.676 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 110.8012 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.6188 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.7203 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.1407 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.9349 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.9423 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 111.342 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.7115 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 104.0097 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.5256 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.6993 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.7997 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.6111 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 107.976 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.2586 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.3979 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.761 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.5807 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 54.7733 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -179.9218 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -61.9417 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -66.1488 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 59.1561 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 177.1362 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 174.0105 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -60.6846 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 57.2954 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -59.6954 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -174.1043 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 63.336 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 175.5576 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 61.1487 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -61.411 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 55.1706 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -59.2383 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 178.202 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -59.1922 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -179.6213 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 60.7913 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 66.096 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -54.3331 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -173.9206 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -174.3864 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 65.1845 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -54.403 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -176.616 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 64.1007 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -57.7388 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 60.6943 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -58.5946 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) -178.552 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -177.6075 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 63.1035 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -56.8539 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -61.1939 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 179.5171 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 59.5597 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -62.5897 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 61.0683 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) -178.5368 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 59.3762 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -176.9659 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -56.5709 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 175.949 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -60.3931 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 60.0019 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) -73.8288 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 165.4514 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) 49.1344 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.674106 1.704270 -1.394714 2 6 0 -1.866905 1.529397 -0.336409 3 1 0 -1.132168 2.079608 0.249698 4 1 0 -2.855975 1.919382 -0.099602 5 6 0 -1.817596 0.040505 -0.027619 6 6 0 -0.492126 -0.591098 -0.481171 7 1 0 -0.411172 -0.434778 -1.559599 8 1 0 -0.566760 -1.673660 -0.326998 9 6 0 0.765011 -0.074824 0.210546 10 1 0 0.719978 -0.261062 1.284706 11 1 0 0.869663 1.000685 0.066217 12 6 0 2.001173 -0.748002 -0.348050 13 1 0 1.993702 -1.823500 -0.172137 14 1 0 2.126633 -0.550494 -1.412492 15 6 0 -2.088562 -0.214246 1.452905 16 1 0 -1.361673 0.291214 2.088372 17 1 0 -2.046696 -1.283084 1.676779 18 1 0 -3.081214 0.152528 1.711318 19 8 0 -2.867857 -0.531983 -0.808264 20 1 0 -2.920792 -1.469109 -0.613875 21 8 0 3.197045 -0.292032 0.323074 22 8 0 3.519214 0.915690 -0.040524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089844 0.000000 3 H 1.771628 1.089079 0.000000 4 H 1.766466 1.089232 1.766124 0.000000 5 C 2.158160 1.521375 2.169022 2.147927 0.000000 6 C 2.738678 2.531299 2.841917 3.469278 1.536719 7 H 2.489521 2.733740 3.180491 3.694688 2.133281 8 H 3.711690 3.456882 3.839177 4.266399 2.143030 9 C 3.419258 3.130442 2.870957 4.145430 2.596129 10 H 4.095542 3.539170 3.159181 4.411133 2.872703 11 H 3.016639 2.816105 2.281461 3.840817 2.855190 12 C 4.540575 4.488731 4.262687 5.546941 3.912469 13 H 5.233801 5.115974 5.018292 6.126483 4.245161 14 H 4.419264 4.629497 4.505562 5.714049 4.221860 15 C 3.458527 2.508200 2.761188 2.748012 1.526522 16 H 3.771767 2.769101 2.575217 3.109839 2.179022 17 H 4.300835 3.463423 3.765716 3.750501 2.170103 18 H 3.746371 2.750182 3.106244 2.540067 2.152482 19 O 2.601882 2.339623 3.309426 2.551771 1.428355 20 H 3.497753 3.190409 4.066735 3.427908 1.959509 21 O 5.537520 5.421818 4.936815 6.458178 5.037876 22 O 5.424597 5.429038 4.803570 6.453985 5.408110 6 7 8 9 10 6 C 0.000000 7 H 1.092702 0.000000 8 H 1.096029 1.754520 0.000000 9 C 1.524928 2.155548 2.149150 0.000000 10 H 2.167128 3.065902 2.499744 1.091116 0.000000 11 H 2.165150 2.518803 3.061053 1.090184 1.760434 12 C 2.501775 2.717604 2.729756 1.514362 2.131775 13 H 2.791712 3.104356 2.569514 2.171174 2.487162 14 H 2.779731 2.544698 3.113546 2.171296 3.055704 15 C 2.535996 3.455062 2.759316 3.115409 2.813962 16 H 2.852567 3.839037 3.213507 2.860594 2.298730 17 H 2.748141 3.724071 2.521483 3.393439 2.975355 18 H 3.473236 4.262974 3.716473 4.134907 3.847352 19 O 2.398871 2.570847 2.613443 3.800618 4.162509 20 H 2.585911 2.874445 2.380253 4.026022 4.280093 21 O 3.787642 4.072354 4.061739 2.444306 2.657359 22 O 4.307601 4.424849 4.845821 2.937649 3.313110 11 12 13 14 15 11 H 0.000000 12 C 2.123638 0.000000 13 H 3.048983 1.089815 0.000000 14 H 2.484494 1.089857 1.782329 0.000000 15 C 3.485693 4.500474 4.679246 5.107978 0.000000 16 H 3.093754 4.280754 4.565135 5.013262 1.089805 17 H 4.039141 4.557575 4.476087 5.243754 1.092835 18 H 4.362930 5.557212 5.762540 6.113436 1.089338 19 O 4.133139 4.895499 5.070250 5.030941 2.412704 20 H 4.574927 4.981607 4.947018 5.192124 2.557121 21 O 2.674659 1.445139 2.009642 2.055426 5.405573 22 O 2.653062 2.273079 3.138099 2.443619 5.912210 16 17 18 19 20 16 H 0.000000 17 H 1.765526 0.000000 18 H 1.765850 1.769859 0.000000 19 O 3.367008 2.722847 2.619612 0.000000 20 H 3.582140 2.458809 2.839360 0.958539 0.000000 21 O 4.923247 5.505591 6.445262 6.174183 6.300105 22 O 5.361457 6.226001 6.871464 6.593925 6.891276 21 22 21 O 0.000000 22 O 1.301763 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.667640 1.678999 -1.424760 2 6 0 -1.858281 1.524554 -0.362892 3 1 0 -1.121557 2.084892 0.211000 4 1 0 -2.846338 1.920234 -0.131363 5 6 0 -1.810108 0.041751 -0.025912 6 6 0 -0.486433 -0.600057 -0.470292 7 1 0 -0.407705 -0.464403 -1.551678 8 1 0 -0.562051 -1.679391 -0.295364 9 6 0 0.772883 -0.072302 0.208679 10 1 0 0.730029 -0.237995 1.286289 11 1 0 0.878531 1.000130 0.043662 12 6 0 2.006963 -0.757564 -0.339734 13 1 0 1.998566 -1.829507 -0.143354 14 1 0 2.130280 -0.580520 -1.408021 15 6 0 -2.078068 -0.184418 1.459791 16 1 0 -1.349137 0.332127 2.083903 17 1 0 -2.037013 -1.248852 1.703887 18 1 0 -3.069688 0.188470 1.713373 19 8 0 -2.862817 -0.544164 -0.793183 20 1 0 -2.916468 -1.477351 -0.580865 21 8 0 3.204895 -0.290416 0.319930 22 8 0 3.527730 0.909753 -0.067315 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5147530 0.6366756 0.6215977 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 480.1173034824 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 = 480.1026615055 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r048-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045385517 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.12717338D+03 **** Warning!!: The largest beta MO coefficient is 0.12402554D+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= 6.90D+01 1.60D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 1.00D+01 5.45D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 7.52D-01 1.08D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.11D-02 9.85D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.26D-04 1.03D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.40D-06 8.34D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.47D-08 1.01D-05. 35 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.30D-10 7.90D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.22D-12 8.28D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 7.31D-14 1.86D-08. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 4.78D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 506 with 69 vectors. Isotropic polarizability for W= 0.000000 89.59 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 -- -19.37612 -19.32331 -19.25517 -10.35514 -10.35368 Alpha occ. eigenvalues -- -10.30189 -10.29681 -10.28229 -10.27591 -1.31027 Alpha occ. eigenvalues -- -1.13397 -0.99144 -0.91967 -0.86628 -0.79975 Alpha occ. eigenvalues -- -0.78438 -0.72165 -0.66871 -0.62147 -0.61355 Alpha occ. eigenvalues -- -0.60261 -0.58354 -0.56333 -0.54566 -0.53495 Alpha occ. eigenvalues -- -0.49924 -0.48900 -0.48006 -0.47205 -0.46254 Alpha occ. eigenvalues -- -0.44673 -0.43688 -0.43378 -0.41031 -0.37539 Alpha occ. eigenvalues -- -0.36973 -0.35795 Alpha virt. eigenvalues -- 0.02496 0.03436 0.03793 0.04108 0.05111 Alpha virt. eigenvalues -- 0.05213 0.05543 0.06059 0.06380 0.07333 Alpha virt. eigenvalues -- 0.08011 0.08132 0.09389 0.09774 0.10438 Alpha virt. eigenvalues -- 0.10854 0.11314 0.11631 0.12028 0.12355 Alpha virt. eigenvalues -- 0.12566 0.13198 0.13545 0.13690 0.14542 Alpha virt. eigenvalues -- 0.14781 0.15037 0.15187 0.15839 0.16703 Alpha virt. eigenvalues -- 0.17321 0.17455 0.18022 0.18447 0.18580 Alpha virt. eigenvalues -- 0.19192 0.20129 0.20503 0.20855 0.21825 Alpha virt. eigenvalues -- 0.22190 0.22524 0.22848 0.23485 0.23778 Alpha virt. eigenvalues -- 0.24861 0.24996 0.25191 0.25572 0.26075 Alpha virt. eigenvalues -- 0.26545 0.26893 0.27510 0.28142 0.28617 Alpha virt. eigenvalues -- 0.28852 0.29688 0.30089 0.30283 0.30936 Alpha virt. eigenvalues -- 0.30938 0.31513 0.32078 0.32587 0.32678 Alpha virt. eigenvalues -- 0.33176 0.33973 0.34635 0.35259 0.35650 Alpha virt. eigenvalues -- 0.35815 0.36299 0.36488 0.36739 0.37459 Alpha virt. eigenvalues -- 0.37755 0.38123 0.38571 0.39020 0.39113 Alpha virt. eigenvalues -- 0.39609 0.40063 0.40788 0.41144 0.41349 Alpha virt. eigenvalues -- 0.41986 0.42563 0.42738 0.43280 0.44102 Alpha virt. eigenvalues -- 0.44420 0.44833 0.45162 0.45574 0.45980 Alpha virt. eigenvalues -- 0.47243 0.47732 0.48200 0.48754 0.49213 Alpha virt. eigenvalues -- 0.49655 0.50066 0.50325 0.50936 0.51113 Alpha virt. eigenvalues -- 0.51317 0.51879 0.52410 0.53001 0.53272 Alpha virt. eigenvalues -- 0.54455 0.54797 0.55005 0.55601 0.56009 Alpha virt. eigenvalues -- 0.56911 0.57102 0.58293 0.58602 0.59083 Alpha virt. eigenvalues -- 0.59427 0.59559 0.60413 0.61039 0.61723 Alpha virt. eigenvalues -- 0.62415 0.62846 0.63291 0.63626 0.64512 Alpha virt. eigenvalues -- 0.65404 0.66464 0.67148 0.67667 0.68520 Alpha virt. eigenvalues -- 0.68874 0.69232 0.69565 0.70693 0.71590 Alpha virt. eigenvalues -- 0.71893 0.72379 0.72696 0.73166 0.75078 Alpha virt. eigenvalues -- 0.75404 0.75811 0.76862 0.77366 0.78011 Alpha virt. eigenvalues -- 0.78496 0.78966 0.79415 0.79494 0.79965 Alpha virt. eigenvalues -- 0.81217 0.81472 0.82609 0.83288 0.83576 Alpha virt. eigenvalues -- 0.84005 0.84649 0.85197 0.85868 0.86056 Alpha virt. eigenvalues -- 0.87256 0.87403 0.88213 0.88559 0.89173 Alpha virt. eigenvalues -- 0.89547 0.90314 0.90555 0.91088 0.91340 Alpha virt. eigenvalues -- 0.92910 0.93263 0.93820 0.94110 0.94519 Alpha virt. eigenvalues -- 0.94649 0.95153 0.96007 0.96883 0.97603 Alpha virt. eigenvalues -- 0.98214 0.98679 0.99357 1.00550 1.00842 Alpha virt. eigenvalues -- 1.02364 1.02641 1.03340 1.03727 1.04201 Alpha virt. eigenvalues -- 1.04614 1.04977 1.05798 1.06475 1.06789 Alpha virt. eigenvalues -- 1.07170 1.07597 1.08248 1.08943 1.09756 Alpha virt. eigenvalues -- 1.10836 1.11010 1.11786 1.12309 1.12624 Alpha virt. eigenvalues -- 1.12937 1.13640 1.15129 1.16214 1.16611 Alpha virt. eigenvalues -- 1.17159 1.17412 1.18363 1.18762 1.19638 Alpha virt. eigenvalues -- 1.19734 1.20530 1.21569 1.21876 1.22650 Alpha virt. eigenvalues -- 1.23379 1.23919 1.24800 1.25450 1.26177 Alpha virt. eigenvalues -- 1.27576 1.28797 1.30388 1.30597 1.31055 Alpha virt. eigenvalues -- 1.31393 1.32303 1.32579 1.33343 1.34004 Alpha virt. eigenvalues -- 1.35736 1.36972 1.37879 1.38687 1.39256 Alpha virt. eigenvalues -- 1.39831 1.40561 1.40781 1.41393 1.42331 Alpha virt. eigenvalues -- 1.42890 1.43381 1.43681 1.44478 1.45981 Alpha virt. eigenvalues -- 1.46681 1.47226 1.48293 1.48686 1.48937 Alpha virt. eigenvalues -- 1.49280 1.51124 1.51474 1.52387 1.52906 Alpha virt. eigenvalues -- 1.54222 1.54560 1.55102 1.56045 1.56390 Alpha virt. eigenvalues -- 1.57050 1.58303 1.58616 1.59566 1.59885 Alpha virt. eigenvalues -- 1.61084 1.61797 1.62179 1.62606 1.63114 Alpha virt. eigenvalues -- 1.63426 1.64217 1.64702 1.65026 1.65985 Alpha virt. eigenvalues -- 1.66399 1.66975 1.67835 1.68259 1.68600 Alpha virt. eigenvalues -- 1.69641 1.70590 1.71081 1.71867 1.72398 Alpha virt. eigenvalues -- 1.72726 1.73608 1.74202 1.74803 1.75528 Alpha virt. eigenvalues -- 1.76933 1.77796 1.78699 1.79471 1.80885 Alpha virt. eigenvalues -- 1.81125 1.81870 1.82445 1.83414 1.83962 Alpha virt. eigenvalues -- 1.85268 1.85942 1.86802 1.88080 1.88678 Alpha virt. eigenvalues -- 1.90082 1.90546 1.90855 1.91917 1.92286 Alpha virt. eigenvalues -- 1.93190 1.94035 1.95185 1.95857 1.96804 Alpha virt. eigenvalues -- 1.98187 1.98336 1.99566 1.99772 2.00511 Alpha virt. eigenvalues -- 2.01220 2.02212 2.02764 2.04388 2.05544 Alpha virt. eigenvalues -- 2.06177 2.06386 2.07649 2.09201 2.09796 Alpha virt. eigenvalues -- 2.09989 2.11547 2.12436 2.13946 2.15099 Alpha virt. eigenvalues -- 2.15978 2.16100 2.17161 2.17890 2.18274 Alpha virt. eigenvalues -- 2.20044 2.20637 2.21253 2.21790 2.22811 Alpha virt. eigenvalues -- 2.23070 2.23867 2.25617 2.26066 2.27996 Alpha virt. eigenvalues -- 2.28748 2.30150 2.31843 2.33047 2.33771 Alpha virt. eigenvalues -- 2.34669 2.36886 2.37205 2.37816 2.39181 Alpha virt. eigenvalues -- 2.39745 2.40818 2.42662 2.43011 2.45114 Alpha virt. eigenvalues -- 2.46304 2.47918 2.49251 2.49560 2.51689 Alpha virt. eigenvalues -- 2.52404 2.54433 2.55996 2.59731 2.60710 Alpha virt. eigenvalues -- 2.62373 2.62940 2.65689 2.67575 2.69825 Alpha virt. eigenvalues -- 2.70198 2.72266 2.74613 2.76127 2.77912 Alpha virt. eigenvalues -- 2.79202 2.80829 2.82763 2.87664 2.88137 Alpha virt. eigenvalues -- 2.90363 2.91337 2.91797 2.94248 2.96169 Alpha virt. eigenvalues -- 2.99147 2.99216 3.02193 3.03778 3.05458 Alpha virt. eigenvalues -- 3.08000 3.08922 3.10874 3.15833 3.17049 Alpha virt. eigenvalues -- 3.22538 3.22793 3.25420 3.26842 3.28983 Alpha virt. eigenvalues -- 3.30657 3.31378 3.31767 3.32455 3.34278 Alpha virt. eigenvalues -- 3.36176 3.38225 3.38931 3.40927 3.42320 Alpha virt. eigenvalues -- 3.42552 3.44642 3.45511 3.47085 3.47972 Alpha virt. eigenvalues -- 3.50317 3.50771 3.51448 3.52639 3.53179 Alpha virt. eigenvalues -- 3.53678 3.55880 3.56460 3.56674 3.58874 Alpha virt. eigenvalues -- 3.59580 3.60179 3.60801 3.61456 3.62563 Alpha virt. eigenvalues -- 3.65823 3.66294 3.67376 3.67882 3.68461 Alpha virt. eigenvalues -- 3.70089 3.71398 3.71886 3.73537 3.74219 Alpha virt. eigenvalues -- 3.75371 3.76167 3.76736 3.77823 3.78683 Alpha virt. eigenvalues -- 3.80145 3.82038 3.82192 3.83952 3.85099 Alpha virt. eigenvalues -- 3.85898 3.87032 3.88096 3.89149 3.90037 Alpha virt. eigenvalues -- 3.90780 3.91846 3.92102 3.93861 3.95178 Alpha virt. eigenvalues -- 3.96199 3.97954 3.99029 4.00500 4.02334 Alpha virt. eigenvalues -- 4.03644 4.04800 4.05664 4.06708 4.07518 Alpha virt. eigenvalues -- 4.09269 4.10381 4.10833 4.11989 4.14498 Alpha virt. eigenvalues -- 4.16252 4.16657 4.17161 4.17423 4.20799 Alpha virt. eigenvalues -- 4.21356 4.22098 4.24603 4.26125 4.26458 Alpha virt. eigenvalues -- 4.27532 4.28582 4.29696 4.31294 4.32753 Alpha virt. eigenvalues -- 4.34719 4.35392 4.38089 4.39204 4.40322 Alpha virt. eigenvalues -- 4.41022 4.42501 4.45440 4.46887 4.47491 Alpha virt. eigenvalues -- 4.49612 4.50480 4.51334 4.52102 4.52559 Alpha virt. eigenvalues -- 4.54522 4.55317 4.57877 4.59307 4.59753 Alpha virt. eigenvalues -- 4.61400 4.63155 4.65181 4.66132 4.66771 Alpha virt. eigenvalues -- 4.67533 4.67681 4.68657 4.69709 4.72668 Alpha virt. eigenvalues -- 4.73691 4.74667 4.76570 4.77789 4.79399 Alpha virt. eigenvalues -- 4.82334 4.83581 4.85878 4.86811 4.88037 Alpha virt. eigenvalues -- 4.88683 4.90947 4.92352 4.93795 4.94476 Alpha virt. eigenvalues -- 4.96710 4.97249 4.98557 5.01873 5.01935 Alpha virt. eigenvalues -- 5.03610 5.05613 5.07014 5.07397 5.10262 Alpha virt. eigenvalues -- 5.11164 5.13119 5.14513 5.14887 5.15351 Alpha virt. eigenvalues -- 5.17033 5.17467 5.20133 5.21123 5.23368 Alpha virt. eigenvalues -- 5.24848 5.27177 5.29289 5.30059 5.31140 Alpha virt. eigenvalues -- 5.32500 5.33488 5.35088 5.36146 5.36276 Alpha virt. eigenvalues -- 5.40178 5.41991 5.42776 5.44890 5.45507 Alpha virt. eigenvalues -- 5.47246 5.49419 5.49742 5.52621 5.53812 Alpha virt. eigenvalues -- 5.54610 5.57842 5.62137 5.62528 5.64162 Alpha virt. eigenvalues -- 5.65282 5.67724 5.71181 5.74911 5.77936 Alpha virt. eigenvalues -- 5.82697 5.84141 5.86590 5.88378 5.89243 Alpha virt. eigenvalues -- 5.91451 5.91736 5.93789 5.95357 5.97401 Alpha virt. eigenvalues -- 5.99849 6.01648 6.05236 6.08308 6.11027 Alpha virt. eigenvalues -- 6.12287 6.15958 6.17588 6.20333 6.20562 Alpha virt. eigenvalues -- 6.25046 6.31806 6.38540 6.42667 6.45071 Alpha virt. eigenvalues -- 6.47558 6.48985 6.57386 6.59460 6.61432 Alpha virt. eigenvalues -- 6.63527 6.65081 6.66473 6.68000 6.68192 Alpha virt. eigenvalues -- 6.68953 6.72242 6.74783 6.77786 6.79243 Alpha virt. eigenvalues -- 6.79614 6.87617 6.91615 6.95378 7.05387 Alpha virt. eigenvalues -- 7.06715 7.09988 7.17027 7.18268 7.23166 Alpha virt. eigenvalues -- 7.24053 7.24841 7.32844 7.35402 7.43004 Alpha virt. eigenvalues -- 7.55203 7.64659 7.75590 7.91850 7.95383 Alpha virt. eigenvalues -- 8.25053 8.32250 13.26375 14.75323 16.61702 Alpha virt. eigenvalues -- 17.37797 17.59168 17.71873 18.09140 18.38578 Alpha virt. eigenvalues -- 19.50115 Beta occ. eigenvalues -- -19.36726 -19.30648 -19.25516 -10.35548 -10.35367 Beta occ. eigenvalues -- -10.30160 -10.29683 -10.28229 -10.27591 -1.28199 Beta occ. eigenvalues -- -1.13395 -0.96353 -0.91472 -0.86066 -0.79974 Beta occ. eigenvalues -- -0.77800 -0.71599 -0.66788 -0.61012 -0.60758 Beta occ. eigenvalues -- -0.58599 -0.56562 -0.54449 -0.54191 -0.53123 Beta occ. eigenvalues -- -0.49101 -0.48483 -0.47304 -0.46184 -0.45270 Beta occ. eigenvalues -- -0.44588 -0.43632 -0.43130 -0.40840 -0.36693 Beta occ. eigenvalues -- -0.35007 Beta virt. eigenvalues -- -0.03326 0.02508 0.03466 0.03816 0.04121 Beta virt. eigenvalues -- 0.05173 0.05240 0.05557 0.06097 0.06418 Beta virt. eigenvalues -- 0.07397 0.08035 0.08177 0.09467 0.09777 Beta virt. eigenvalues -- 0.10447 0.10926 0.11344 0.11634 0.12040 Beta virt. eigenvalues -- 0.12373 0.12658 0.13263 0.13569 0.13773 Beta virt. eigenvalues -- 0.14555 0.14814 0.15157 0.15207 0.15908 Beta virt. eigenvalues -- 0.16844 0.17326 0.17575 0.18061 0.18548 Beta virt. eigenvalues -- 0.18641 0.19240 0.20225 0.20574 0.20883 Beta virt. eigenvalues -- 0.21990 0.22240 0.22698 0.22956 0.23741 Beta virt. eigenvalues -- 0.23789 0.24961 0.25160 0.25282 0.25771 Beta virt. eigenvalues -- 0.26131 0.26884 0.27097 0.27536 0.28422 Beta virt. eigenvalues -- 0.28638 0.28942 0.29756 0.30154 0.30350 Beta virt. eigenvalues -- 0.30940 0.31002 0.31551 0.32199 0.32617 Beta virt. eigenvalues -- 0.32748 0.33192 0.34018 0.34668 0.35271 Beta virt. eigenvalues -- 0.35706 0.35857 0.36329 0.36508 0.36792 Beta virt. eigenvalues -- 0.37528 0.37777 0.38157 0.38588 0.39041 Beta virt. eigenvalues -- 0.39124 0.39647 0.40101 0.40798 0.41179 Beta virt. eigenvalues -- 0.41382 0.42005 0.42576 0.42759 0.43333 Beta virt. eigenvalues -- 0.44167 0.44452 0.44872 0.45194 0.45597 Beta virt. eigenvalues -- 0.46009 0.47273 0.47746 0.48263 0.48768 Beta virt. eigenvalues -- 0.49232 0.49681 0.50067 0.50348 0.50979 Beta virt. eigenvalues -- 0.51144 0.51343 0.51898 0.52408 0.53041 Beta virt. eigenvalues -- 0.53292 0.54477 0.54808 0.55014 0.55658 Beta virt. eigenvalues -- 0.56061 0.56923 0.57130 0.58305 0.58617 Beta virt. eigenvalues -- 0.59093 0.59454 0.59728 0.60459 0.61053 Beta virt. eigenvalues -- 0.61743 0.62474 0.62965 0.63335 0.63659 Beta virt. eigenvalues -- 0.64577 0.65428 0.66500 0.67196 0.67693 Beta virt. eigenvalues -- 0.68543 0.68939 0.69279 0.69638 0.70752 Beta virt. eigenvalues -- 0.71639 0.71909 0.72400 0.72800 0.73202 Beta virt. eigenvalues -- 0.75169 0.75450 0.75879 0.77080 0.77506 Beta virt. eigenvalues -- 0.78184 0.78570 0.79055 0.79534 0.79549 Beta virt. eigenvalues -- 0.80150 0.81241 0.81559 0.82835 0.83339 Beta virt. eigenvalues -- 0.83664 0.84081 0.84708 0.85231 0.85956 Beta virt. eigenvalues -- 0.86133 0.87285 0.87578 0.88318 0.88609 Beta virt. eigenvalues -- 0.89193 0.89746 0.90417 0.90759 0.91123 Beta virt. eigenvalues -- 0.91418 0.92971 0.93365 0.93917 0.94165 Beta virt. eigenvalues -- 0.94585 0.94682 0.95278 0.96015 0.96993 Beta virt. eigenvalues -- 0.97676 0.98367 0.98741 0.99448 1.00593 Beta virt. eigenvalues -- 1.00880 1.02432 1.02657 1.03438 1.03822 Beta virt. eigenvalues -- 1.04301 1.04665 1.05055 1.05878 1.06625 Beta virt. eigenvalues -- 1.06841 1.07231 1.07708 1.08270 1.09055 Beta virt. eigenvalues -- 1.09808 1.10855 1.11075 1.11851 1.12398 Beta virt. eigenvalues -- 1.12649 1.13008 1.13746 1.15161 1.16244 Beta virt. eigenvalues -- 1.16619 1.17191 1.17435 1.18387 1.18810 Beta virt. eigenvalues -- 1.19688 1.19825 1.20581 1.21629 1.21885 Beta virt. eigenvalues -- 1.22716 1.23434 1.23996 1.24836 1.25522 Beta virt. eigenvalues -- 1.26211 1.27832 1.28837 1.30436 1.30650 Beta virt. eigenvalues -- 1.31139 1.31398 1.32317 1.32640 1.33421 Beta virt. eigenvalues -- 1.34056 1.35771 1.37024 1.37943 1.38818 Beta virt. eigenvalues -- 1.39322 1.39956 1.40618 1.40817 1.41475 Beta virt. eigenvalues -- 1.42394 1.42978 1.43425 1.43715 1.44544 Beta virt. eigenvalues -- 1.46110 1.46753 1.47261 1.48429 1.48769 Beta virt. eigenvalues -- 1.49051 1.49313 1.51165 1.51506 1.52465 Beta virt. eigenvalues -- 1.52942 1.54266 1.54619 1.55144 1.56066 Beta virt. eigenvalues -- 1.56453 1.57182 1.58346 1.58665 1.59593 Beta virt. eigenvalues -- 1.59944 1.61178 1.61814 1.62213 1.62639 Beta virt. eigenvalues -- 1.63145 1.63461 1.64234 1.64735 1.65081 Beta virt. eigenvalues -- 1.66037 1.66431 1.67055 1.67890 1.68384 Beta virt. eigenvalues -- 1.68649 1.69688 1.70621 1.71161 1.71890 Beta virt. eigenvalues -- 1.72493 1.72794 1.73651 1.74235 1.74860 Beta virt. eigenvalues -- 1.75582 1.77002 1.77875 1.78761 1.79535 Beta virt. eigenvalues -- 1.80993 1.81270 1.81948 1.82500 1.83464 Beta virt. eigenvalues -- 1.84015 1.85358 1.86014 1.86897 1.88197 Beta virt. eigenvalues -- 1.88825 1.90210 1.90643 1.91130 1.92047 Beta virt. eigenvalues -- 1.92344 1.93265 1.94159 1.95322 1.95923 Beta virt. eigenvalues -- 1.96891 1.98359 1.98402 1.99764 1.99878 Beta virt. eigenvalues -- 2.00628 2.01445 2.02323 2.03036 2.04447 Beta virt. eigenvalues -- 2.05835 2.06299 2.06451 2.07831 2.09352 Beta virt. eigenvalues -- 2.10157 2.10743 2.12085 2.12768 2.14114 Beta virt. eigenvalues -- 2.15295 2.16327 2.16680 2.17434 2.18254 Beta virt. eigenvalues -- 2.18434 2.20342 2.20866 2.21448 2.22011 Beta virt. eigenvalues -- 2.23119 2.23384 2.24404 2.26067 2.26635 Beta virt. eigenvalues -- 2.28305 2.29014 2.30608 2.32032 2.33302 Beta virt. eigenvalues -- 2.33960 2.34848 2.37090 2.37281 2.37882 Beta virt. eigenvalues -- 2.39401 2.40198 2.41024 2.42770 2.43189 Beta virt. eigenvalues -- 2.45408 2.46549 2.47997 2.49352 2.49861 Beta virt. eigenvalues -- 2.52231 2.52542 2.54723 2.56127 2.60043 Beta virt. eigenvalues -- 2.60884 2.62457 2.63039 2.65884 2.67856 Beta virt. eigenvalues -- 2.70053 2.70337 2.72572 2.75092 2.76290 Beta virt. eigenvalues -- 2.78062 2.79244 2.81063 2.83101 2.87860 Beta virt. eigenvalues -- 2.88352 2.90861 2.91647 2.92238 2.94454 Beta virt. eigenvalues -- 2.96527 2.99325 2.99428 3.02403 3.04042 Beta virt. eigenvalues -- 3.05649 3.08359 3.09031 3.10923 3.16297 Beta virt. eigenvalues -- 3.17240 3.22777 3.23128 3.26060 3.26955 Beta virt. eigenvalues -- 3.29132 3.30692 3.31433 3.32171 3.32483 Beta virt. eigenvalues -- 3.34443 3.36490 3.38263 3.39170 3.41057 Beta virt. eigenvalues -- 3.42387 3.42645 3.44877 3.45601 3.47247 Beta virt. eigenvalues -- 3.48016 3.50354 3.50797 3.51480 3.52681 Beta virt. eigenvalues -- 3.53315 3.53726 3.55938 3.56514 3.56705 Beta virt. eigenvalues -- 3.58899 3.59597 3.60203 3.60855 3.61487 Beta virt. eigenvalues -- 3.62581 3.65847 3.66323 3.67405 3.67932 Beta virt. eigenvalues -- 3.68512 3.70153 3.71417 3.71930 3.73599 Beta virt. eigenvalues -- 3.74264 3.75394 3.76204 3.76771 3.77882 Beta virt. eigenvalues -- 3.78709 3.80158 3.82059 3.82257 3.84020 Beta virt. eigenvalues -- 3.85126 3.86010 3.87077 3.88129 3.89233 Beta virt. eigenvalues -- 3.90085 3.90840 3.91880 3.92125 3.93930 Beta virt. eigenvalues -- 3.95216 3.96341 3.97980 3.99061 4.00538 Beta virt. eigenvalues -- 4.02422 4.03716 4.04852 4.05704 4.06782 Beta virt. eigenvalues -- 4.07602 4.09376 4.10436 4.10859 4.12066 Beta virt. eigenvalues -- 4.14600 4.16314 4.16823 4.17248 4.17526 Beta virt. eigenvalues -- 4.20859 4.21786 4.22216 4.24710 4.26191 Beta virt. eigenvalues -- 4.26624 4.27696 4.28954 4.29991 4.31457 Beta virt. eigenvalues -- 4.32954 4.34922 4.37685 4.38318 4.39909 Beta virt. eigenvalues -- 4.40378 4.41288 4.42588 4.45474 4.46962 Beta virt. eigenvalues -- 4.47615 4.49640 4.50582 4.51576 4.52290 Beta virt. eigenvalues -- 4.52752 4.54676 4.55389 4.58010 4.59379 Beta virt. eigenvalues -- 4.59928 4.61514 4.63787 4.65282 4.66253 Beta virt. eigenvalues -- 4.66897 4.67671 4.67866 4.69381 4.69746 Beta virt. eigenvalues -- 4.72818 4.73734 4.75091 4.76622 4.78024 Beta virt. eigenvalues -- 4.79555 4.82592 4.83677 4.85967 4.86873 Beta virt. eigenvalues -- 4.88119 4.88708 4.91028 4.92398 4.93902 Beta virt. eigenvalues -- 4.94708 4.96747 4.97331 4.98615 5.01919 Beta virt. eigenvalues -- 5.02003 5.03680 5.05641 5.07081 5.07590 Beta virt. eigenvalues -- 5.10303 5.11325 5.13201 5.14570 5.14938 Beta virt. eigenvalues -- 5.15415 5.17042 5.17523 5.20179 5.21129 Beta virt. eigenvalues -- 5.23387 5.24890 5.27227 5.29314 5.30087 Beta virt. eigenvalues -- 5.31186 5.32511 5.33521 5.35102 5.36159 Beta virt. eigenvalues -- 5.36306 5.40216 5.42010 5.42799 5.44962 Beta virt. eigenvalues -- 5.45561 5.47262 5.49461 5.49808 5.52644 Beta virt. eigenvalues -- 5.53927 5.54836 5.57926 5.62144 5.62560 Beta virt. eigenvalues -- 5.64216 5.65492 5.67813 5.71494 5.75109 Beta virt. eigenvalues -- 5.78010 5.82724 5.84205 5.88203 5.88536 Beta virt. eigenvalues -- 5.90181 5.91505 5.92047 5.94188 5.95417 Beta virt. eigenvalues -- 5.97443 6.00357 6.01663 6.06294 6.08337 Beta virt. eigenvalues -- 6.11446 6.12377 6.16068 6.19020 6.22185 Beta virt. eigenvalues -- 6.23998 6.28537 6.32248 6.38820 6.44732 Beta virt. eigenvalues -- 6.46848 6.47698 6.50617 6.59143 6.59803 Beta virt. eigenvalues -- 6.62302 6.64488 6.65390 6.66600 6.68202 Beta virt. eigenvalues -- 6.69029 6.69965 6.72420 6.78934 6.79544 Beta virt. eigenvalues -- 6.81326 6.83348 6.89101 6.95160 6.98482 Beta virt. eigenvalues -- 7.05476 7.06729 7.14163 7.18193 7.18995 Beta virt. eigenvalues -- 7.24577 7.25032 7.26462 7.34189 7.35407 Beta virt. eigenvalues -- 7.46051 7.55262 7.64681 7.76564 7.93118 Beta virt. eigenvalues -- 7.95402 8.26090 8.32254 13.29314 14.76743 Beta virt. eigenvalues -- 16.61707 17.37796 17.59181 17.71882 18.09142 Beta virt. eigenvalues -- 18.38583 19.50117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.404601 0.437317 0.004654 -0.008012 -0.056457 -0.038199 2 C 0.437317 6.646215 0.352473 0.494201 -0.567734 -0.078409 3 H 0.004654 0.352473 0.363830 -0.013566 -0.056186 0.002557 4 H -0.008012 0.494201 -0.013566 0.446311 -0.104910 -0.007240 5 C -0.056457 -0.567734 -0.056186 -0.104910 5.990563 -0.058982 6 C -0.038199 -0.078409 0.002557 -0.007240 -0.058982 6.124328 7 H -0.025147 -0.049316 0.005186 -0.008279 -0.119112 0.440835 8 H 0.002757 0.022364 0.007386 -0.000931 -0.224657 0.448848 9 C 0.009262 -0.019187 -0.019014 0.009809 0.118867 -0.073618 10 H 0.000804 -0.002960 0.001086 -0.001650 0.034677 -0.020790 11 H -0.004195 -0.003336 -0.018591 0.001790 0.004071 0.022287 12 C 0.001262 -0.017627 -0.001961 0.000040 -0.009532 -0.021824 13 H -0.000101 -0.002686 -0.000599 -0.000124 0.008669 -0.032480 14 H 0.000854 0.002362 -0.000221 0.000123 0.005816 -0.003267 15 C 0.020519 0.027164 -0.028440 -0.012280 -0.214805 -0.069733 16 H -0.001154 -0.016048 0.008924 0.000747 -0.013421 -0.021727 17 H 0.002407 0.013737 -0.004623 0.001844 -0.080593 -0.030719 18 H -0.000975 -0.027675 -0.004822 -0.012723 -0.052505 0.008533 19 O 0.026820 0.062477 0.008543 0.024073 -0.743854 0.130889 20 H -0.008203 -0.047631 -0.000884 -0.003644 0.047425 -0.003162 21 O 0.000128 -0.000933 0.000495 -0.000138 -0.004869 -0.003832 22 O -0.000064 0.000004 -0.000386 0.000178 -0.000906 -0.019628 7 8 9 10 11 12 1 H -0.025147 0.002757 0.009262 0.000804 -0.004195 0.001262 2 C -0.049316 0.022364 -0.019187 -0.002960 -0.003336 -0.017627 3 H 0.005186 0.007386 -0.019014 0.001086 -0.018591 -0.001961 4 H -0.008279 -0.000931 0.009809 -0.001650 0.001790 0.000040 5 C -0.119112 -0.224657 0.118867 0.034677 0.004071 -0.009532 6 C 0.440835 0.448848 -0.073618 -0.020790 0.022287 -0.021824 7 H 0.654904 -0.003246 -0.134085 0.038385 0.012889 -0.057173 8 H -0.003246 0.638061 -0.052753 -0.030762 -0.001982 -0.032152 9 C -0.134085 -0.052753 5.968973 0.281365 0.327162 -0.232078 10 H 0.038385 -0.030762 0.281365 0.675553 0.056682 -0.072642 11 H 0.012889 -0.001982 0.327162 0.056682 0.493214 -0.065678 12 C -0.057173 -0.032152 -0.232078 -0.072642 -0.065678 6.148757 13 H -0.002801 -0.031866 0.003599 -0.002137 0.013988 0.340884 14 H -0.011093 -0.004795 -0.005787 -0.002155 -0.030100 0.378576 15 C -0.023305 -0.040736 -0.003557 -0.033488 -0.004316 0.012929 16 H -0.002093 0.011116 0.005873 -0.051756 -0.008226 0.009442 17 H -0.002484 -0.036503 0.011294 0.002067 0.001322 0.004348 18 H 0.001735 -0.003887 0.001653 0.005719 0.000226 -0.002924 19 O 0.016844 0.065908 -0.012802 -0.003356 -0.002007 -0.001565 20 H 0.018298 -0.025688 -0.001364 0.000843 0.000931 0.000067 21 O -0.000174 0.005655 0.091133 -0.023514 -0.008175 -0.096653 22 O -0.000099 -0.002769 0.039850 -0.026736 -0.037353 -0.037138 13 14 15 16 17 18 1 H -0.000101 0.000854 0.020519 -0.001154 0.002407 -0.000975 2 C -0.002686 0.002362 0.027164 -0.016048 0.013737 -0.027675 3 H -0.000599 -0.000221 -0.028440 0.008924 -0.004623 -0.004822 4 H -0.000124 0.000123 -0.012280 0.000747 0.001844 -0.012723 5 C 0.008669 0.005816 -0.214805 -0.013421 -0.080593 -0.052505 6 C -0.032480 -0.003267 -0.069733 -0.021727 -0.030719 0.008533 7 H -0.002801 -0.011093 -0.023305 -0.002093 -0.002484 0.001735 8 H -0.031866 -0.004795 -0.040736 0.011116 -0.036503 -0.003887 9 C 0.003599 -0.005787 -0.003557 0.005873 0.011294 0.001653 10 H -0.002137 -0.002155 -0.033488 -0.051756 0.002067 0.005719 11 H 0.013988 -0.030100 -0.004316 -0.008226 0.001322 0.000226 12 C 0.340884 0.378576 0.012929 0.009442 0.004348 -0.002924 13 H 0.465645 -0.048168 0.003577 -0.001035 0.001110 0.000058 14 H -0.048168 0.452006 -0.000280 -0.000364 0.000167 -0.000058 15 C 0.003577 -0.000280 6.483298 0.345587 0.421943 0.485275 16 H -0.001035 -0.000364 0.345587 0.425677 0.000342 -0.042839 17 H 0.001110 0.000167 0.421943 0.000342 0.386260 -0.002502 18 H 0.000058 -0.000058 0.485275 -0.042839 -0.002502 0.458409 19 O -0.000821 -0.000341 0.030299 0.001624 0.012805 -0.002981 20 H -0.000157 -0.000048 0.016437 -0.001981 0.009500 0.011980 21 O 0.044804 -0.069075 0.001907 0.000573 0.000034 0.000070 22 O 0.003237 0.026977 0.001956 0.000749 0.000230 0.000045 19 20 21 22 1 H 0.026820 -0.008203 0.000128 -0.000064 2 C 0.062477 -0.047631 -0.000933 0.000004 3 H 0.008543 -0.000884 0.000495 -0.000386 4 H 0.024073 -0.003644 -0.000138 0.000178 5 C -0.743854 0.047425 -0.004869 -0.000906 6 C 0.130889 -0.003162 -0.003832 -0.019628 7 H 0.016844 0.018298 -0.000174 -0.000099 8 H 0.065908 -0.025688 0.005655 -0.002769 9 C -0.012802 -0.001364 0.091133 0.039850 10 H -0.003356 0.000843 -0.023514 -0.026736 11 H -0.002007 0.000931 -0.008175 -0.037353 12 C -0.001565 0.000067 -0.096653 -0.037138 13 H -0.000821 -0.000157 0.044804 0.003237 14 H -0.000341 -0.000048 -0.069075 0.026977 15 C 0.030299 0.016437 0.001907 0.001956 16 H 0.001624 -0.001981 0.000573 0.000749 17 H 0.012805 0.009500 0.000034 0.000230 18 H -0.002981 0.011980 0.000070 0.000045 19 O 9.165373 0.147871 0.000097 0.000088 20 H 0.147871 0.696895 -0.000021 -0.000077 21 O 0.000097 -0.000021 8.565573 -0.286143 22 O 0.000088 -0.000077 -0.286143 8.683020 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000097 -0.000803 -0.000666 0.000557 -0.000636 0.001911 2 C -0.000803 0.005603 0.000598 0.000414 0.002290 -0.006649 3 H -0.000666 0.000598 0.001055 -0.000188 0.001018 0.001075 4 H 0.000557 0.000414 -0.000188 -0.000150 -0.000856 0.001572 5 C -0.000636 0.002290 0.001018 -0.000856 0.015728 -0.021008 6 C 0.001911 -0.006649 0.001075 0.001572 -0.021008 0.032689 7 H -0.001412 0.005721 0.002326 0.000415 0.016703 -0.034498 8 H 0.000703 -0.003828 -0.001205 -0.000248 -0.015661 0.024628 9 C 0.000212 -0.001027 -0.006273 -0.000924 -0.001317 0.017690 10 H -0.000045 0.000853 0.002912 -0.000236 0.006558 -0.030212 11 H -0.000368 0.000441 0.001667 0.000200 0.003104 -0.005622 12 C -0.000263 0.001029 -0.000341 0.000083 0.004159 0.004365 13 H 0.000010 0.000176 0.000098 -0.000002 0.001775 -0.005895 14 H 0.000074 -0.000375 -0.000188 -0.000033 -0.002641 0.000949 15 C 0.000449 -0.003035 -0.000744 -0.000471 -0.006652 0.012492 16 H -0.000021 -0.000712 -0.001018 0.000212 -0.001446 0.007310 17 H -0.000091 0.000825 0.000020 0.000164 0.004741 -0.001100 18 H 0.000094 -0.001039 0.000238 -0.000060 -0.005810 -0.001493 19 O 0.000229 -0.001100 -0.000191 -0.000535 -0.001412 0.005195 20 H -0.000078 0.000536 0.000024 0.000104 0.001196 -0.001192 21 O -0.000030 -0.000063 0.000101 0.000000 0.002138 -0.002156 22 O -0.000065 0.000039 -0.000428 -0.000001 -0.000842 0.001154 7 8 9 10 11 12 1 H -0.001412 0.000703 0.000212 -0.000045 -0.000368 -0.000263 2 C 0.005721 -0.003828 -0.001027 0.000853 0.000441 0.001029 3 H 0.002326 -0.001205 -0.006273 0.002912 0.001667 -0.000341 4 H 0.000415 -0.000248 -0.000924 -0.000236 0.000200 0.000083 5 C 0.016703 -0.015661 -0.001317 0.006558 0.003104 0.004159 6 C -0.034498 0.024628 0.017690 -0.030212 -0.005622 0.004365 7 H 0.027804 -0.028183 -0.009871 0.007213 0.005449 0.014523 8 H -0.028183 0.054207 -0.002917 -0.015988 -0.004045 -0.008680 9 C -0.009871 -0.002917 0.094337 -0.060001 -0.014961 0.013566 10 H 0.007213 -0.015988 -0.060001 0.057978 0.007753 0.020062 11 H 0.005449 -0.004045 -0.014961 0.007753 0.009708 -0.001770 12 C 0.014523 -0.008680 0.013566 0.020062 -0.001770 -0.077956 13 H 0.002804 -0.006421 -0.015720 0.008365 0.002291 0.017079 14 H -0.005531 0.005192 0.008659 -0.010253 -0.002186 0.008397 15 C -0.002215 0.003920 -0.002669 -0.003555 -0.001879 -0.002101 16 H -0.000368 0.000993 -0.002298 -0.001857 -0.000491 -0.001573 17 H 0.001747 -0.005483 0.001672 0.002618 0.000439 0.000336 18 H -0.000766 0.001473 0.000513 -0.000486 -0.000305 0.000016 19 O -0.001075 0.001964 -0.001283 -0.000337 -0.000243 -0.000780 20 H 0.001062 -0.001864 0.000298 0.000125 0.000097 0.000206 21 O 0.000200 -0.000832 -0.018450 0.031418 -0.000986 -0.021277 22 O -0.000106 0.000428 0.011382 -0.014385 0.002567 0.016207 13 14 15 16 17 18 1 H 0.000010 0.000074 0.000449 -0.000021 -0.000091 0.000094 2 C 0.000176 -0.000375 -0.003035 -0.000712 0.000825 -0.001039 3 H 0.000098 -0.000188 -0.000744 -0.001018 0.000020 0.000238 4 H -0.000002 -0.000033 -0.000471 0.000212 0.000164 -0.000060 5 C 0.001775 -0.002641 -0.006652 -0.001446 0.004741 -0.005810 6 C -0.005895 0.000949 0.012492 0.007310 -0.001100 -0.001493 7 H 0.002804 -0.005531 -0.002215 -0.000368 0.001747 -0.000766 8 H -0.006421 0.005192 0.003920 0.000993 -0.005483 0.001473 9 C -0.015720 0.008659 -0.002669 -0.002298 0.001672 0.000513 10 H 0.008365 -0.010253 -0.003555 -0.001857 0.002618 -0.000486 11 H 0.002291 -0.002186 -0.001879 -0.000491 0.000439 -0.000305 12 C 0.017079 0.008397 -0.002101 -0.001573 0.000336 0.000016 13 H 0.008537 -0.004893 -0.000282 -0.000049 0.000086 0.000020 14 H -0.004893 0.001693 0.000610 0.000272 -0.000082 0.000015 15 C -0.000282 0.000610 0.005438 0.002111 -0.005875 0.005052 16 H -0.000049 0.000272 0.002111 -0.000722 -0.003005 0.003342 17 H 0.000086 -0.000082 -0.005875 -0.003005 0.005970 -0.002509 18 H 0.000020 0.000015 0.005052 0.003342 -0.002509 0.000894 19 O -0.000058 0.000169 0.000097 -0.000296 -0.000960 0.001232 20 H -0.000007 -0.000032 -0.000525 -0.000130 0.000571 -0.000392 21 O -0.006110 0.006662 -0.000630 -0.000702 0.000053 0.000032 22 O 0.002898 -0.011288 0.000224 0.000342 -0.000028 -0.000022 19 20 21 22 1 H 0.000229 -0.000078 -0.000030 -0.000065 2 C -0.001100 0.000536 -0.000063 0.000039 3 H -0.000191 0.000024 0.000101 -0.000428 4 H -0.000535 0.000104 0.000000 -0.000001 5 C -0.001412 0.001196 0.002138 -0.000842 6 C 0.005195 -0.001192 -0.002156 0.001154 7 H -0.001075 0.001062 0.000200 -0.000106 8 H 0.001964 -0.001864 -0.000832 0.000428 9 C -0.001283 0.000298 -0.018450 0.011382 10 H -0.000337 0.000125 0.031418 -0.014385 11 H -0.000243 0.000097 -0.000986 0.002567 12 C -0.000780 0.000206 -0.021277 0.016207 13 H -0.000058 -0.000007 -0.006110 0.002898 14 H 0.000169 -0.000032 0.006662 -0.011288 15 C 0.000097 -0.000525 -0.000630 0.000224 16 H -0.000296 -0.000130 -0.000702 0.000342 17 H -0.000960 0.000571 0.000053 -0.000028 18 H 0.001232 -0.000392 0.000032 -0.000022 19 O 0.000162 -0.000441 -0.000077 0.000020 20 H -0.000441 0.000354 0.000017 0.000002 21 O -0.000077 0.000017 0.456178 -0.157049 22 O 0.000020 0.000002 -0.157049 0.853259 Mulliken charges and spin densities: 1 2 1 H 0.231121 -0.000143 2 C -1.224773 -0.000107 3 H 0.394159 -0.000110 4 H 0.194380 0.000017 5 C 2.098437 0.001129 6 C -0.694668 0.001204 7 H 0.249329 0.001942 8 H 0.290634 -0.001846 9 C -0.314595 0.010618 10 H 0.174765 0.008501 11 H 0.249396 0.000863 12 C -0.247359 -0.014714 13 H 0.237404 0.004701 14 H 0.308874 -0.004809 15 C -1.419952 -0.000242 16 H 0.349990 -0.000106 17 H 0.288013 0.000109 18 H 0.180190 0.000039 19 O -0.925982 0.000280 20 H 0.142614 -0.000069 21 O -0.216942 0.288436 22 O -0.345035 0.704307 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.405112 -0.000343 5 C 2.098437 0.001129 6 C -0.154705 0.001300 9 C 0.109565 0.019982 12 C 0.298920 -0.014822 15 C -0.601759 -0.000200 19 O -0.783368 0.000211 21 O -0.216942 0.288436 22 O -0.345035 0.704307 APT charges: 1 1 H -0.004676 2 C -0.006111 3 H 0.006378 4 H -0.003048 5 C 0.530886 6 C 0.040696 7 H -0.024586 8 H -0.046973 9 C 0.008610 10 H -0.010699 11 H 0.001387 12 C 0.416259 13 H -0.013024 14 H -0.016804 15 C -0.027103 16 H 0.001621 17 H -0.021602 18 H -0.004571 19 O -0.647185 20 H 0.236596 21 O -0.308892 22 O -0.107158 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.007457 5 C 0.530886 6 C -0.030863 9 C -0.000701 12 C 0.386431 15 C -0.051656 19 O -0.410589 21 O -0.308892 22 O -0.107158 Electronic spatial extent (au): = 1854.9532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5260 Y= -2.0897 Z= 0.5214 Tot= 2.6396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.4346 YY= -52.5489 ZZ= -56.7403 XY= -2.5216 XZ= -5.3997 YZ= 0.4581 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8600 YY= 8.0257 ZZ= 3.8343 XY= -2.5216 XZ= -5.3997 YZ= 0.4581 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.2464 YYY= -9.8693 ZZZ= -2.1943 XYY= -5.4025 XXY= -19.4506 XXZ= 3.9673 XZZ= 10.5185 YZZ= 0.8389 YYZ= -1.4121 XYZ= 1.0975 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1999.2335 YYYY= -283.8898 ZZZZ= -249.6981 XXXY= -16.4699 XXXZ= -48.7260 YYYX= 25.2351 YYYZ= 3.3722 ZZZX= 5.0608 ZZZY= 0.2031 XXYY= -319.4233 XXZZ= -345.2142 YYZZ= -91.7062 XXYZ= 6.9833 YYXZ= 8.3861 ZZXY= 1.8873 N-N= 4.801026615055D+02 E-N=-2.040130659561D+03 KE= 4.593158211086D+02 Exact polarizability: 101.058 4.025 87.637 -0.852 -0.673 80.085 Approx polarizability: 93.314 4.970 98.976 0.855 -1.619 88.990 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00427 0.00152 0.00142 2 C(13) -0.00001 -0.01628 -0.00581 -0.00543 3 H(1) 0.00001 0.04208 0.01501 0.01403 4 H(1) 0.00000 -0.01973 -0.00704 -0.00658 5 C(13) 0.00062 0.69816 0.24912 0.23288 6 C(13) -0.00091 -1.01797 -0.36324 -0.33956 7 H(1) 0.00001 0.03282 0.01171 0.01095 8 H(1) 0.00013 0.56279 0.20082 0.18773 9 C(13) 0.00625 7.02785 2.50771 2.34424 10 H(1) -0.00021 -0.93287 -0.33287 -0.31117 11 H(1) -0.00012 -0.53330 -0.19030 -0.17789 12 C(13) -0.01107 -12.44395 -4.44031 -4.15086 13 H(1) 0.00027 1.19008 0.42465 0.39697 14 H(1) 0.00326 14.58308 5.20360 4.86439 15 C(13) -0.00003 -0.03413 -0.01218 -0.01139 16 H(1) 0.00000 0.00526 0.00188 0.00175 17 H(1) 0.00000 0.00579 0.00207 0.00193 18 H(1) 0.00000 -0.01679 -0.00599 -0.00560 19 O(17) 0.00000 0.00255 0.00091 0.00085 20 H(1) 0.00000 -0.01537 -0.00548 -0.00513 21 O(17) 0.04056 -24.58545 -8.77270 -8.20082 22 O(17) 0.03941 -23.88967 -8.52443 -7.96874 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001447 -0.000757 -0.000690 2 Atom 0.001775 -0.000816 -0.000959 3 Atom 0.002182 -0.000803 -0.001379 4 Atom 0.001031 -0.000456 -0.000575 5 Atom 0.002517 -0.001212 -0.001305 6 Atom 0.003812 -0.002050 -0.001762 7 Atom 0.002492 -0.001647 -0.000844 8 Atom 0.002068 -0.000476 -0.001592 9 Atom 0.019007 -0.001634 -0.017373 10 Atom 0.006530 -0.005199 -0.001331 11 Atom 0.013301 -0.004765 -0.008536 12 Atom 0.010586 -0.001248 -0.009338 13 Atom 0.000274 0.006454 -0.006728 14 Atom 0.000667 -0.003089 0.002422 15 Atom 0.001459 -0.000786 -0.000673 16 Atom 0.001628 -0.001074 -0.000554 17 Atom 0.001095 -0.000543 -0.000552 18 Atom 0.000904 -0.000499 -0.000405 19 Atom 0.002383 -0.001185 -0.001197 20 Atom 0.000865 -0.000329 -0.000536 21 Atom -0.013058 -0.460305 0.473363 22 Atom -0.020204 -0.821442 0.841646 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000547 0.000730 -0.000197 2 Atom -0.000501 0.000308 -0.000020 3 Atom -0.001230 -0.000069 0.000026 4 Atom -0.000374 0.000059 -0.000012 5 Atom -0.000164 -0.000258 0.000147 6 Atom 0.001450 0.001647 0.000167 7 Atom 0.001015 0.001888 0.000495 8 Atom 0.002032 0.000463 0.000322 9 Atom -0.015403 -0.003493 0.002899 10 Atom 0.002059 -0.005716 -0.000861 11 Atom -0.002021 0.000484 -0.000873 12 Atom 0.010329 0.008949 0.003827 13 Atom 0.011343 0.001927 0.003718 14 Atom 0.007613 0.011976 0.007365 15 Atom 0.000264 -0.000580 -0.000057 16 Atom 0.000055 -0.001201 -0.000018 17 Atom 0.000566 -0.000557 -0.000183 18 Atom 0.000057 -0.000368 -0.000012 19 Atom 0.000312 0.000037 -0.000038 20 Atom 0.000435 0.000155 0.000030 21 Atom -0.527898 -0.982225 0.723701 22 Atom -1.032005 -1.851916 1.290267 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0009 -0.497 -0.177 -0.166 -0.1424 0.5113 0.8475 1 H(1) Bbb -0.0009 -0.465 -0.166 -0.155 0.3357 0.8305 -0.4446 Bcc 0.0018 0.963 0.343 0.321 0.9312 -0.2212 0.2899 Baa -0.0010 -0.135 -0.048 -0.045 -0.1619 -0.3269 0.9311 2 C(13) Bbb -0.0009 -0.120 -0.043 -0.040 0.1337 0.9276 0.3489 Bcc 0.0019 0.255 0.091 0.085 0.9777 -0.1810 0.1065 Baa -0.0014 -0.736 -0.263 -0.246 0.0153 -0.0122 0.9998 3 H(1) Bbb -0.0012 -0.664 -0.237 -0.221 0.3381 0.9411 0.0063 Bcc 0.0026 1.401 0.500 0.467 0.9410 -0.3379 -0.0185 Baa -0.0006 -0.308 -0.110 -0.103 -0.0482 -0.0509 0.9975 4 H(1) Bbb -0.0005 -0.291 -0.104 -0.097 0.2284 0.9717 0.0606 Bcc 0.0011 0.599 0.214 0.200 0.9724 -0.2308 0.0352 Baa -0.0014 -0.190 -0.068 -0.063 0.0303 -0.5676 0.8228 5 C(13) Bbb -0.0011 -0.151 -0.054 -0.050 0.0769 0.8220 0.5642 Bcc 0.0025 0.341 0.122 0.114 0.9966 -0.0461 -0.0686 Baa -0.0025 -0.338 -0.121 -0.113 -0.3163 0.7977 0.5134 6 C(13) Bbb -0.0021 -0.276 -0.099 -0.092 -0.0909 -0.5642 0.8206 Bcc 0.0046 0.614 0.219 0.205 0.9443 0.2129 0.2510 Baa -0.0019 -1.012 -0.361 -0.337 -0.1228 0.9646 -0.2332 7 H(1) Bbb -0.0017 -0.902 -0.322 -0.301 -0.4379 0.1582 0.8850 Bcc 0.0036 1.913 0.683 0.638 0.8906 0.2108 0.4030 Baa -0.0017 -0.903 -0.322 -0.301 0.1717 -0.5099 0.8430 8 H(1) Bbb -0.0016 -0.835 -0.298 -0.279 -0.4653 0.7123 0.5255 Bcc 0.0033 1.739 0.620 0.580 0.8684 0.4824 0.1150 Baa -0.0179 -2.404 -0.858 -0.802 0.0332 -0.1447 0.9889 9 C(13) Bbb -0.0098 -1.309 -0.467 -0.437 0.4797 0.8704 0.1112 Bcc 0.0277 3.713 1.325 1.238 0.8768 -0.4707 -0.0983 Baa -0.0056 -2.965 -1.058 -0.989 -0.2005 0.9770 -0.0721 10 H(1) Bbb -0.0043 -2.298 -0.820 -0.767 0.4377 0.1552 0.8856 Bcc 0.0099 5.263 1.878 1.756 0.8765 0.1460 -0.4588 Baa -0.0087 -4.657 -1.662 -1.553 -0.0018 0.2143 0.9768 11 H(1) Bbb -0.0048 -2.567 -0.916 -0.856 0.1140 0.9704 -0.2127 Bcc 0.0135 7.224 2.578 2.410 0.9935 -0.1109 0.0262 Baa -0.0128 -1.714 -0.611 -0.572 -0.3645 0.0175 0.9310 12 C(13) Bbb -0.0070 -0.941 -0.336 -0.314 -0.4264 0.8857 -0.1836 Bcc 0.0198 2.655 0.947 0.886 0.8278 0.4639 0.3154 Baa -0.0088 -4.687 -1.672 -1.563 0.6472 -0.5973 0.4737 13 H(1) Bbb -0.0071 -3.783 -1.350 -1.262 -0.4791 0.1646 0.8622 Bcc 0.0159 8.469 3.022 2.825 0.5929 0.7849 0.1797 Baa -0.0106 -5.642 -2.013 -1.882 0.7737 -0.1931 -0.6034 14 H(1) Bbb -0.0081 -4.331 -1.545 -1.445 -0.1376 0.8785 -0.4575 Bcc 0.0187 9.973 3.559 3.327 0.6185 0.4370 0.6531 Baa -0.0008 -0.111 -0.040 -0.037 0.2589 -0.6232 0.7379 15 C(13) Bbb -0.0008 -0.108 -0.039 -0.036 0.0708 0.7742 0.6290 Bcc 0.0016 0.220 0.078 0.073 0.9633 0.1106 -0.2446 Baa -0.0011 -0.581 -0.207 -0.194 0.3760 -0.4084 0.8318 16 H(1) Bbb -0.0011 -0.572 -0.204 -0.191 0.1503 0.9126 0.3801 Bcc 0.0022 1.153 0.411 0.384 0.9143 0.0179 -0.4046 Baa -0.0007 -0.390 -0.139 -0.130 0.0366 0.6390 0.7683 17 H(1) Bbb -0.0007 -0.380 -0.136 -0.127 -0.4006 0.7137 -0.5746 Bcc 0.0014 0.770 0.275 0.257 0.9155 0.2867 -0.2821 Baa -0.0005 -0.269 -0.096 -0.090 0.2173 -0.6455 0.7322 18 H(1) Bbb -0.0005 -0.266 -0.095 -0.089 0.1348 0.7628 0.6325 Bcc 0.0010 0.535 0.191 0.178 0.9668 0.0387 -0.2528 Baa -0.0012 0.090 0.032 0.030 -0.0720 0.7619 0.6437 19 O(17) Bbb -0.0012 0.084 0.030 0.028 0.0485 -0.6419 0.7652 Bcc 0.0024 -0.174 -0.062 -0.058 0.9962 0.0863 0.0093 Baa -0.0006 -0.297 -0.106 -0.099 -0.1610 0.1811 0.9702 20 H(1) Bbb -0.0005 -0.249 -0.089 -0.083 -0.2797 0.9343 -0.2208 Bcc 0.0010 0.545 0.195 0.182 0.9465 0.3069 0.0997 Baa -0.8550 61.869 22.076 20.637 -0.0536 0.8597 -0.5080 21 O(17) Bbb -0.7712 55.805 19.912 18.614 0.8251 0.3247 0.4624 Bcc 1.6262 -117.674 -41.989 -39.252 -0.5624 0.3944 0.7267 Baa -1.5323 110.878 39.564 36.985 0.3441 0.9111 -0.2268 22 O(17) Bbb -1.4900 107.813 38.470 35.963 0.7448 -0.1178 0.6568 Bcc 3.0223 -218.692 -78.035 -72.948 -0.5717 0.3949 0.7192 --------------------------------------------------------------------------------- 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 --- -15.7650 -1.8540 -0.0011 -0.0003 0.0003 4.2155 Low frequencies --- 31.8775 65.1127 103.8900 Diagonal vibrational polarizability: 32.1074112 25.1666460 67.9928468 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 -- 31.5837 65.1072 103.8767 Red. masses -- 3.4963 4.3806 3.1254 Frc consts -- 0.0021 0.0109 0.0199 IR Inten -- 2.0134 1.7762 2.5462 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.11 0.16 -0.35 0.01 -0.02 0.02 -0.03 -0.01 2 6 0.03 0.02 0.13 -0.21 0.00 0.00 -0.05 -0.01 -0.02 3 1 -0.04 -0.03 0.26 -0.19 0.06 -0.09 -0.10 0.02 0.01 4 1 0.00 -0.01 0.06 -0.22 -0.09 0.12 -0.07 -0.03 -0.10 5 6 -0.01 -0.01 0.01 -0.04 0.00 -0.01 -0.04 0.00 0.01 6 6 0.01 0.01 0.03 0.00 0.14 -0.10 0.00 0.01 0.10 7 1 0.00 -0.02 0.03 -0.06 0.16 -0.10 0.08 0.07 0.12 8 1 0.04 0.02 0.07 0.09 0.13 -0.12 -0.03 0.01 0.04 9 6 0.00 0.08 0.00 -0.01 0.20 -0.14 -0.02 -0.06 0.21 10 1 -0.06 0.29 0.03 -0.04 0.34 -0.12 0.03 -0.34 0.17 11 1 0.05 0.05 -0.20 0.02 0.18 -0.27 -0.09 -0.01 0.47 12 6 0.00 -0.07 0.18 -0.02 0.07 0.00 -0.02 0.14 -0.05 13 1 -0.02 -0.02 0.45 -0.16 0.08 0.02 0.02 0.09 -0.33 14 1 0.01 -0.34 0.14 0.12 0.03 0.00 -0.11 0.42 -0.01 15 6 -0.10 -0.13 -0.03 0.08 -0.03 0.01 -0.14 0.02 -0.01 16 1 -0.10 -0.23 0.06 0.04 0.07 -0.03 -0.18 0.03 0.03 17 1 -0.16 -0.16 -0.13 0.25 -0.03 0.01 -0.16 0.02 0.01 18 1 -0.09 -0.11 -0.04 0.04 -0.17 0.06 -0.16 0.03 -0.08 19 8 0.03 0.06 -0.10 -0.03 -0.11 0.06 0.03 -0.04 -0.06 20 1 0.02 0.04 -0.19 0.07 -0.11 0.07 0.03 -0.03 -0.04 21 8 0.00 0.08 0.08 -0.04 -0.06 0.12 0.02 0.01 -0.04 22 8 0.04 -0.04 -0.26 0.23 -0.16 0.03 0.21 -0.06 -0.10 4 5 6 A A A Frequencies -- 122.8745 148.7876 225.8498 Red. masses -- 2.0221 4.7574 1.1449 Frc consts -- 0.0180 0.0621 0.0344 IR Inten -- 0.9223 1.1287 14.5356 Atom AN X Y Z X Y Z X Y Z 1 1 0.33 -0.02 0.06 -0.20 0.05 0.00 0.45 0.08 0.09 2 6 0.06 -0.03 0.02 -0.16 0.04 0.01 -0.02 0.01 -0.01 3 1 -0.10 -0.02 0.21 -0.19 0.11 -0.01 -0.37 0.10 0.36 4 1 0.00 -0.05 -0.24 -0.19 -0.06 0.03 -0.19 -0.15 -0.45 5 6 -0.01 -0.03 0.03 0.00 0.05 0.01 0.01 0.01 -0.01 6 6 -0.02 -0.08 0.11 0.08 0.17 0.09 0.00 0.02 -0.03 7 1 -0.10 -0.31 0.07 0.12 0.20 0.09 0.02 0.08 -0.02 8 1 0.04 -0.04 0.35 0.11 0.16 0.04 0.00 0.01 -0.09 9 6 0.02 0.12 -0.11 0.08 0.13 0.11 -0.01 -0.02 0.02 10 1 0.12 0.33 -0.07 0.06 0.19 0.12 -0.03 -0.08 0.01 11 1 -0.05 0.09 -0.33 0.18 0.11 0.03 -0.01 -0.01 0.08 12 6 -0.01 0.06 -0.08 -0.05 -0.08 0.08 -0.01 -0.01 0.00 13 1 -0.08 0.06 -0.08 -0.15 -0.05 0.24 -0.01 -0.01 -0.01 14 1 0.03 0.05 -0.08 -0.20 -0.28 0.02 -0.01 0.01 0.01 15 6 -0.11 0.00 0.02 -0.08 0.02 -0.01 0.07 0.02 0.01 16 1 -0.03 -0.16 0.05 -0.19 0.13 0.04 0.14 -0.05 -0.02 17 1 -0.33 -0.01 0.00 0.06 0.03 0.01 -0.02 0.01 -0.01 18 1 -0.04 0.19 0.00 -0.15 -0.12 -0.08 0.11 0.10 0.06 19 8 0.01 0.00 -0.01 0.14 -0.10 -0.07 0.00 -0.01 0.03 20 1 0.00 -0.01 -0.04 0.25 -0.10 -0.07 0.29 -0.10 -0.26 21 8 0.01 -0.04 -0.05 0.14 -0.17 -0.22 -0.03 0.00 0.01 22 8 0.04 0.00 0.08 -0.16 0.00 0.05 -0.02 -0.01 -0.01 7 8 9 A A A Frequencies -- 263.4454 285.0144 286.9772 Red. masses -- 1.3027 1.1141 2.1477 Frc consts -- 0.0533 0.0533 0.1042 IR Inten -- 5.2808 78.3977 0.5093 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.01 0.02 -0.27 -0.02 -0.03 -0.09 -0.11 -0.09 2 6 0.08 -0.01 0.01 -0.03 0.00 0.01 0.09 -0.02 -0.05 3 1 0.08 -0.04 0.03 0.11 -0.01 -0.16 0.26 -0.06 -0.22 4 1 0.09 0.03 -0.01 0.03 0.04 0.23 0.18 0.09 0.12 5 6 0.02 -0.01 0.01 -0.01 0.01 0.02 0.05 -0.01 -0.01 6 6 0.00 -0.03 0.03 -0.01 -0.02 0.02 0.04 0.04 0.03 7 1 0.00 -0.08 0.02 -0.03 -0.05 0.01 0.08 0.04 0.03 8 1 0.02 -0.02 0.09 -0.02 -0.01 0.05 0.09 0.03 0.03 9 6 -0.03 0.03 0.00 0.02 -0.03 -0.03 -0.05 0.10 0.08 10 1 -0.02 0.06 0.01 0.04 -0.02 -0.02 -0.04 0.07 0.07 11 1 -0.06 0.03 -0.03 0.02 -0.03 -0.04 -0.05 0.10 0.09 12 6 -0.06 0.04 -0.02 0.03 -0.02 -0.02 -0.13 0.08 0.01 13 1 -0.08 0.03 -0.07 0.05 -0.02 -0.03 -0.20 0.07 -0.06 14 1 -0.05 0.08 -0.01 0.05 -0.01 -0.02 -0.16 0.14 0.02 15 6 0.03 0.00 0.01 -0.03 0.04 0.02 0.10 -0.06 -0.01 16 1 -0.27 0.43 0.01 0.03 -0.04 0.02 0.35 -0.40 -0.02 17 1 0.53 0.05 0.14 -0.16 0.03 0.02 -0.26 -0.10 -0.14 18 1 -0.17 -0.45 -0.11 0.02 0.15 0.01 0.26 0.27 0.15 19 8 0.04 0.01 -0.02 0.00 0.01 0.01 0.06 -0.03 -0.01 20 1 0.21 -0.05 -0.24 0.56 -0.17 -0.64 0.10 -0.03 -0.03 21 8 -0.07 -0.01 0.00 0.00 0.01 0.02 -0.11 -0.03 0.00 22 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.06 -0.05 -0.02 10 11 12 A A A Frequencies -- 309.1656 351.0897 382.3764 Red. masses -- 4.0803 2.2918 2.5299 Frc consts -- 0.2298 0.1664 0.2179 IR Inten -- 7.9918 3.9091 2.7568 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.19 0.15 0.25 -0.07 0.01 0.00 0.25 0.20 2 6 -0.04 0.05 0.14 0.16 -0.03 0.00 0.03 -0.03 0.17 3 1 -0.06 0.03 0.18 0.25 -0.17 0.03 0.08 -0.22 0.29 4 1 -0.06 -0.03 0.22 0.23 0.17 -0.04 0.07 -0.02 0.34 5 6 0.06 0.03 0.03 -0.01 -0.03 0.03 -0.02 -0.08 -0.08 6 6 0.03 0.03 0.01 0.01 0.12 -0.13 -0.03 -0.07 -0.07 7 1 -0.05 0.05 0.00 -0.03 0.41 -0.09 0.01 -0.06 -0.07 8 1 -0.02 0.03 -0.03 0.09 0.06 -0.41 0.00 -0.07 -0.07 9 6 0.06 -0.07 -0.10 0.00 0.03 -0.03 -0.10 0.01 0.02 10 1 0.14 -0.11 -0.10 -0.09 -0.04 -0.04 -0.18 0.03 0.02 11 1 0.11 -0.06 -0.05 0.07 0.03 0.05 -0.15 0.01 0.00 12 6 0.03 -0.04 -0.14 0.00 0.00 0.01 -0.06 0.03 0.08 13 1 0.04 -0.07 -0.27 -0.01 0.01 0.04 -0.05 0.05 0.16 14 1 0.17 0.12 -0.10 0.01 -0.04 0.00 -0.13 -0.07 0.05 15 6 -0.07 0.13 0.03 -0.16 0.01 0.01 0.06 0.16 -0.03 16 1 -0.06 0.11 0.03 -0.26 0.02 0.13 0.17 0.24 -0.23 17 1 -0.20 0.15 0.13 -0.24 0.02 0.04 -0.03 0.21 0.22 18 1 -0.05 0.27 -0.08 -0.20 0.03 -0.19 0.14 0.34 -0.02 19 8 0.23 -0.12 -0.08 -0.03 -0.10 0.12 -0.02 -0.08 -0.08 20 1 -0.12 0.02 0.47 0.18 -0.13 0.02 -0.04 -0.07 -0.04 21 8 -0.17 0.03 0.13 0.01 0.00 -0.01 0.05 0.00 -0.07 22 8 -0.10 -0.05 -0.05 0.00 0.00 0.00 0.06 0.02 0.03 13 14 15 A A A Frequencies -- 470.6822 477.9390 507.8902 Red. masses -- 2.5175 3.6970 2.6047 Frc consts -- 0.3286 0.4976 0.3959 IR Inten -- 7.7872 13.5785 3.2563 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.38 0.05 -0.03 0.16 0.09 -0.25 0.01 -0.02 2 6 0.02 0.19 0.02 -0.02 -0.06 0.06 -0.06 -0.04 0.01 3 1 0.06 0.05 0.11 -0.02 -0.16 0.17 -0.21 0.22 -0.06 4 1 0.05 0.21 0.13 -0.02 -0.12 0.17 -0.18 -0.38 0.09 5 6 0.01 0.12 -0.10 0.00 -0.08 -0.11 0.20 -0.03 0.00 6 6 -0.03 -0.04 0.04 0.15 0.00 0.04 0.09 -0.12 -0.10 7 1 0.04 -0.34 0.01 0.27 -0.09 0.03 0.09 -0.11 -0.10 8 1 -0.16 0.01 0.33 0.26 0.01 0.12 0.09 -0.12 -0.09 9 6 -0.02 -0.03 0.01 0.15 0.10 0.07 -0.06 0.00 -0.01 10 1 -0.02 -0.01 0.01 0.20 0.06 0.07 -0.18 0.01 -0.01 11 1 -0.04 -0.03 -0.01 0.15 0.10 0.09 -0.18 0.01 -0.02 12 6 -0.01 -0.01 0.01 0.10 0.07 -0.03 -0.06 0.05 0.05 13 1 0.02 -0.01 0.01 -0.03 0.02 -0.32 -0.08 0.05 0.05 14 1 -0.03 -0.01 0.00 0.17 0.35 0.02 -0.10 0.03 0.04 15 6 0.00 -0.04 -0.16 -0.01 0.05 -0.13 -0.06 0.01 -0.05 16 1 -0.05 -0.16 0.00 -0.03 0.14 -0.17 -0.25 -0.01 0.20 17 1 0.03 -0.10 -0.40 -0.02 0.08 0.02 -0.23 0.01 -0.03 18 1 -0.03 -0.16 -0.15 -0.02 0.09 -0.22 -0.13 0.07 -0.42 19 8 -0.01 -0.13 0.12 -0.20 0.03 0.05 0.08 0.11 0.13 20 1 0.29 -0.12 0.22 -0.14 -0.02 -0.11 0.03 0.10 0.06 21 8 0.00 0.01 -0.01 0.03 -0.06 0.09 -0.02 -0.01 -0.03 22 8 0.02 0.01 0.01 -0.15 -0.07 -0.08 0.01 -0.01 0.01 16 17 18 A A A Frequencies -- 582.9511 764.2397 774.8608 Red. masses -- 3.6662 1.1190 3.6637 Frc consts -- 0.7341 0.3851 1.2960 IR Inten -- 5.9401 2.1209 1.7199 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.02 -0.03 0.01 -0.02 0.00 -0.03 0.35 -0.06 2 6 0.01 0.06 -0.02 0.00 -0.01 0.00 0.00 0.25 -0.06 3 1 0.03 0.08 -0.06 0.01 -0.02 0.00 -0.02 0.26 -0.05 4 1 0.02 0.12 -0.05 0.01 0.01 0.00 -0.01 0.23 -0.02 5 6 -0.03 0.04 0.04 0.00 0.00 0.00 0.01 -0.02 -0.03 6 6 -0.11 -0.06 -0.09 0.01 0.03 -0.04 0.18 -0.15 -0.10 7 1 -0.22 -0.09 -0.09 -0.11 -0.33 -0.09 0.32 -0.07 -0.08 8 1 -0.16 -0.05 -0.04 0.09 0.08 0.34 0.26 -0.17 -0.18 9 6 -0.12 0.01 -0.06 0.01 0.05 -0.05 0.06 0.00 0.03 10 1 -0.29 0.03 -0.06 -0.08 -0.50 -0.13 0.03 0.08 0.04 11 1 -0.29 0.03 -0.04 0.02 0.13 0.51 -0.04 -0.01 -0.07 12 6 0.09 0.16 0.09 0.01 0.03 -0.01 0.00 0.03 0.02 13 1 -0.02 0.09 -0.31 -0.13 0.08 0.25 -0.02 0.03 0.06 14 1 0.22 0.52 0.17 0.12 -0.26 -0.05 -0.09 -0.02 0.00 15 6 -0.01 -0.02 0.08 -0.01 -0.01 0.03 -0.04 -0.04 0.25 16 1 0.01 -0.06 0.10 -0.02 0.00 0.04 -0.06 -0.04 0.28 17 1 0.00 -0.03 0.02 -0.02 0.00 0.05 -0.08 -0.03 0.30 18 1 0.00 -0.03 0.14 -0.01 0.00 0.00 -0.04 -0.02 0.23 19 8 0.07 -0.03 -0.03 0.00 0.00 -0.01 -0.11 -0.07 -0.08 20 1 0.08 -0.01 0.05 -0.02 0.00 0.00 -0.08 -0.07 -0.05 21 8 0.22 -0.10 0.09 0.00 -0.01 0.00 -0.07 0.00 -0.03 22 8 -0.14 -0.05 -0.08 -0.01 -0.01 0.00 0.00 -0.01 0.01 19 20 21 A A A Frequencies -- 866.7070 930.1884 944.4650 Red. masses -- 1.4032 2.7058 1.4978 Frc consts -- 0.6210 1.3794 0.7872 IR Inten -- 1.3823 0.9476 2.7685 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.03 0.01 0.17 -0.04 0.04 -0.04 0.37 0.00 2 6 -0.01 -0.04 0.00 -0.09 -0.07 -0.01 0.02 -0.10 -0.06 3 1 0.03 -0.12 0.03 0.13 -0.48 0.11 -0.05 -0.30 0.21 4 1 0.01 0.01 0.00 0.07 0.35 -0.04 0.02 -0.29 0.24 5 6 0.02 0.02 -0.03 -0.15 0.03 -0.03 0.03 0.07 -0.07 6 6 0.02 0.08 -0.08 0.08 -0.05 -0.08 -0.03 0.01 0.02 7 1 0.01 -0.37 -0.13 0.11 -0.16 -0.10 0.05 0.07 0.03 8 1 0.00 0.16 0.38 0.02 -0.03 0.02 -0.11 0.01 -0.05 9 6 0.00 -0.01 0.02 0.06 -0.04 0.00 -0.01 0.00 0.01 10 1 -0.29 0.12 0.02 -0.08 0.07 0.01 0.08 0.02 0.01 11 1 0.34 -0.06 -0.09 0.04 -0.05 -0.08 -0.08 0.00 -0.01 12 6 -0.05 -0.09 0.03 0.10 0.09 0.10 0.02 0.02 -0.01 13 1 0.14 -0.16 -0.37 0.19 0.09 0.09 -0.01 0.04 0.08 14 1 -0.20 0.35 0.09 -0.06 0.07 0.07 0.06 -0.08 -0.03 15 6 0.01 -0.01 0.06 -0.08 0.02 -0.01 0.01 0.08 0.10 16 1 -0.07 -0.02 0.17 0.14 -0.02 -0.22 -0.08 -0.22 0.45 17 1 -0.08 -0.01 0.07 0.16 0.00 -0.12 0.03 -0.04 -0.39 18 1 -0.01 0.02 -0.06 -0.01 -0.08 0.41 -0.09 -0.20 0.13 19 8 -0.01 0.00 -0.01 0.11 0.07 0.08 -0.02 0.00 -0.03 20 1 -0.02 0.01 0.01 0.11 0.08 0.07 0.02 0.00 0.03 21 8 0.01 0.02 0.00 -0.11 -0.01 -0.08 0.00 0.00 0.00 22 8 0.02 0.03 0.00 -0.01 -0.04 0.02 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 957.1666 1002.3933 1015.0956 Red. masses -- 3.2587 1.6360 1.5495 Frc consts -- 1.7590 0.9685 0.9407 IR Inten -- 50.2276 9.5010 1.6163 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.34 0.01 -0.11 -0.26 0.00 -0.19 0.43 -0.06 2 6 0.04 -0.01 0.07 0.06 -0.03 0.07 0.09 0.03 -0.07 3 1 -0.03 0.30 -0.14 -0.07 0.31 -0.10 -0.15 0.19 0.07 4 1 -0.04 -0.14 -0.10 -0.06 -0.27 -0.03 -0.04 -0.44 0.19 5 6 0.09 0.05 0.07 0.00 0.07 0.07 0.00 -0.07 -0.04 6 6 -0.06 0.07 0.00 0.07 -0.05 -0.03 -0.06 0.04 0.03 7 1 -0.15 -0.06 -0.02 -0.11 -0.01 -0.03 -0.22 0.04 0.02 8 1 -0.23 0.10 0.13 0.19 -0.06 -0.04 0.12 0.02 0.04 9 6 0.03 -0.05 0.00 0.04 -0.01 -0.04 -0.02 0.03 0.00 10 1 -0.10 0.12 0.02 -0.10 -0.09 -0.06 -0.15 -0.02 -0.01 11 1 0.04 -0.06 -0.09 0.11 0.00 0.04 0.15 0.03 0.08 12 6 0.21 0.12 0.13 -0.07 -0.01 0.04 0.07 -0.02 0.04 13 1 0.40 0.12 0.14 -0.08 -0.03 -0.09 0.20 -0.04 -0.08 14 1 0.03 0.05 0.09 -0.11 0.13 0.05 0.01 0.09 0.04 15 6 0.08 0.01 -0.02 -0.07 0.08 -0.04 -0.07 -0.05 0.00 16 1 -0.12 0.00 0.22 0.15 -0.12 -0.13 0.13 0.07 -0.32 17 1 -0.12 0.00 -0.04 0.24 0.01 -0.42 0.09 0.01 0.22 18 1 0.00 0.05 -0.36 -0.04 -0.16 0.45 0.03 0.04 0.27 19 8 -0.10 -0.07 -0.08 -0.05 -0.03 -0.04 0.03 0.02 0.04 20 1 -0.03 -0.06 0.00 0.11 -0.02 0.08 0.00 0.01 0.00 21 8 -0.15 -0.02 -0.12 0.01 0.00 0.01 -0.04 0.00 -0.03 22 8 -0.01 -0.06 0.02 0.01 0.01 0.00 0.00 -0.01 0.01 25 26 27 A A A Frequencies -- 1066.5673 1068.9286 1083.2902 Red. masses -- 1.6178 2.6638 3.0618 Frc consts -- 1.0843 1.7933 2.1170 IR Inten -- 10.3118 1.5536 6.6495 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.26 0.00 -0.04 0.04 -0.01 0.02 -0.14 0.01 2 6 0.05 -0.05 0.06 0.02 0.00 -0.01 -0.02 0.03 0.03 3 1 -0.03 0.19 -0.09 -0.03 0.03 0.01 0.03 0.07 -0.06 4 1 -0.05 -0.22 -0.05 -0.02 -0.10 0.02 0.00 0.16 -0.09 5 6 -0.01 0.08 -0.09 -0.01 0.01 -0.01 -0.04 -0.05 0.04 6 6 -0.01 0.02 -0.07 -0.19 -0.10 -0.13 -0.07 -0.12 -0.08 7 1 0.39 -0.17 -0.07 -0.36 -0.10 -0.15 -0.15 -0.01 -0.07 8 1 -0.26 0.07 0.09 -0.37 -0.09 -0.14 0.27 -0.15 -0.11 9 6 -0.05 0.01 0.09 0.25 0.05 0.09 -0.09 0.21 0.16 10 1 0.13 0.18 0.12 0.46 0.05 0.10 -0.25 0.13 0.15 11 1 -0.21 0.00 -0.10 0.40 0.04 0.08 0.04 0.21 0.24 12 6 0.04 -0.01 -0.09 -0.08 0.04 0.03 0.16 -0.16 -0.10 13 1 0.01 0.02 0.10 -0.22 0.05 0.05 0.30 -0.18 -0.16 14 1 0.09 -0.20 -0.11 -0.18 0.06 0.03 0.11 -0.08 -0.10 15 6 -0.05 -0.04 0.04 0.01 -0.02 0.01 0.03 0.08 -0.02 16 1 0.05 0.06 -0.16 -0.03 0.03 0.02 -0.04 -0.12 0.22 17 1 0.02 0.01 0.25 -0.05 0.00 0.08 0.02 -0.01 -0.37 18 1 0.02 0.06 0.20 0.00 0.02 -0.10 -0.04 -0.12 -0.04 19 8 -0.01 0.01 0.00 0.03 0.00 0.00 0.04 0.00 0.00 20 1 0.32 0.05 0.27 0.08 0.01 0.04 -0.08 -0.01 -0.07 21 8 0.01 0.00 0.02 0.00 0.01 0.01 -0.04 0.01 -0.01 22 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.01 28 29 30 A A A Frequencies -- 1173.9953 1207.7907 1218.6791 Red. masses -- 1.5770 2.2230 1.8901 Frc consts -- 1.2806 1.9106 1.6539 IR Inten -- 40.9332 47.6257 3.7957 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.04 0.01 0.18 0.21 0.02 -0.05 0.02 -0.01 2 6 -0.02 -0.04 0.00 -0.07 -0.04 -0.07 0.01 0.00 0.00 3 1 0.02 -0.13 0.03 0.05 -0.37 0.13 -0.02 0.03 0.02 4 1 0.00 0.00 0.02 0.07 0.17 0.16 -0.02 -0.07 0.00 5 6 -0.02 0.10 -0.04 0.19 0.10 0.15 -0.08 0.01 0.00 6 6 0.00 -0.08 0.07 0.04 -0.02 -0.03 0.00 -0.01 0.01 7 1 -0.04 0.20 0.10 -0.42 0.02 -0.05 -0.15 0.02 0.00 8 1 0.18 -0.13 -0.20 -0.19 0.01 0.02 0.42 -0.04 0.00 9 6 0.00 0.06 -0.06 0.01 0.02 0.07 -0.01 -0.03 0.01 10 1 -0.07 -0.17 -0.09 -0.27 0.11 0.07 -0.14 0.05 0.01 11 1 0.05 0.09 0.18 -0.15 0.02 -0.03 0.27 -0.07 -0.08 12 6 0.01 -0.06 0.06 0.02 -0.01 -0.07 -0.05 0.07 -0.07 13 1 -0.04 -0.10 -0.18 0.04 0.02 0.07 0.48 0.13 0.26 14 1 0.08 0.16 0.10 -0.18 -0.11 -0.11 -0.36 -0.13 -0.14 15 6 0.04 -0.05 0.01 -0.06 -0.05 -0.04 0.04 -0.01 0.00 16 1 -0.07 0.08 0.03 0.09 0.08 -0.31 -0.06 0.02 0.09 17 1 -0.10 0.00 0.24 0.13 0.01 0.16 -0.08 -0.01 0.01 18 1 0.04 0.09 -0.16 0.07 0.14 0.14 0.01 0.01 -0.14 19 8 -0.03 0.02 -0.04 -0.07 -0.02 -0.04 0.00 0.02 -0.01 20 1 0.54 0.09 0.45 0.06 -0.01 0.05 0.23 0.05 0.20 21 8 -0.03 -0.01 -0.02 0.01 0.02 0.02 0.08 0.11 0.01 22 8 0.02 0.03 0.00 -0.01 -0.02 0.00 -0.05 -0.14 0.03 31 32 33 A A A Frequencies -- 1257.1508 1281.4748 1296.1401 Red. masses -- 2.5982 2.2470 1.4115 Frc consts -- 2.4193 2.1741 1.3971 IR Inten -- 10.6164 22.5230 26.9779 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.20 0.05 -0.10 0.20 -0.05 0.09 0.03 0.01 2 6 -0.06 0.01 0.05 0.05 -0.03 -0.07 -0.03 0.01 -0.01 3 1 0.13 -0.05 -0.13 -0.15 -0.01 0.18 0.04 -0.10 0.00 4 1 -0.01 0.19 -0.12 0.05 -0.16 0.20 0.00 0.07 0.02 5 6 0.17 -0.02 -0.12 -0.11 0.08 0.19 0.08 -0.01 0.05 6 6 -0.06 -0.02 0.05 0.04 -0.01 -0.07 -0.06 0.01 -0.04 7 1 0.22 0.11 0.08 0.40 -0.12 -0.06 0.13 -0.06 -0.03 8 1 -0.36 -0.02 -0.13 -0.11 0.02 0.06 0.46 -0.01 0.09 9 6 -0.01 0.08 -0.07 -0.01 0.04 -0.01 -0.10 -0.03 0.02 10 1 0.22 -0.20 -0.10 0.34 -0.08 -0.01 0.52 0.04 0.06 11 1 0.09 0.11 0.19 -0.28 0.07 0.04 0.44 -0.09 -0.04 12 6 -0.05 -0.05 0.05 -0.03 -0.07 0.05 -0.03 0.04 0.01 13 1 0.33 -0.07 -0.07 0.01 -0.10 -0.13 0.16 0.04 0.04 14 1 0.12 0.21 0.11 0.34 0.18 0.13 0.37 -0.04 0.05 15 6 -0.07 0.02 0.03 0.03 -0.03 -0.03 -0.03 0.01 0.00 16 1 0.08 -0.09 -0.04 -0.01 0.12 -0.12 0.07 -0.03 -0.09 17 1 0.14 0.02 0.04 -0.07 -0.02 -0.04 0.09 0.00 -0.04 18 1 -0.02 -0.04 0.28 0.02 0.08 -0.25 -0.02 0.01 0.02 19 8 -0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 0.00 -0.02 20 1 -0.15 -0.04 -0.14 -0.12 -0.03 -0.10 0.12 0.02 0.10 21 8 0.04 0.14 -0.06 0.01 0.10 -0.06 -0.01 -0.04 0.00 22 8 -0.03 -0.14 0.05 -0.02 -0.08 0.03 0.01 0.03 -0.01 34 35 36 A A A Frequencies -- 1324.7037 1338.9577 1383.2987 Red. masses -- 1.3661 1.1250 1.4232 Frc consts -- 1.4124 1.1883 1.6046 IR Inten -- 3.8812 4.5382 28.9863 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.04 -0.02 -0.01 -0.05 -0.01 0.06 0.22 0.03 2 6 0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 3 1 -0.01 -0.06 0.07 0.03 -0.05 0.02 -0.07 0.14 -0.08 4 1 -0.02 -0.11 0.06 -0.04 -0.09 0.00 0.08 0.21 0.01 5 6 -0.01 0.07 0.04 -0.01 0.03 0.00 0.04 -0.10 0.06 6 6 -0.02 -0.05 0.02 0.00 -0.03 0.02 -0.10 0.02 0.00 7 1 0.52 0.05 0.07 0.09 0.05 0.04 0.52 -0.06 0.04 8 1 -0.23 -0.05 -0.11 -0.09 -0.04 -0.06 0.06 0.00 0.00 9 6 -0.03 0.05 -0.05 0.00 -0.02 0.03 0.04 -0.01 -0.02 10 1 -0.12 -0.10 -0.08 -0.49 0.09 0.03 -0.24 0.02 -0.03 11 1 0.40 0.04 0.12 0.48 -0.08 -0.06 0.02 0.00 0.03 12 6 0.01 0.03 -0.02 -0.01 0.03 -0.03 0.06 0.00 0.00 13 1 0.34 0.04 0.05 -0.37 0.05 0.06 -0.39 0.00 -0.01 14 1 -0.39 -0.08 -0.09 0.54 -0.05 0.02 -0.26 0.02 -0.04 15 6 0.00 -0.02 0.00 0.01 -0.01 -0.01 -0.02 0.03 0.03 16 1 0.00 0.07 -0.08 -0.05 0.03 0.02 0.17 -0.05 -0.14 17 1 0.00 -0.01 0.02 -0.02 0.00 0.04 0.11 -0.03 -0.21 18 1 0.02 0.06 -0.04 0.03 0.03 0.05 -0.07 -0.02 -0.16 19 8 0.01 -0.02 0.01 0.01 -0.01 0.01 -0.02 0.02 -0.02 20 1 -0.22 -0.05 -0.19 -0.09 -0.02 -0.08 0.26 0.05 0.23 21 8 0.00 -0.07 0.04 0.00 0.04 -0.03 0.00 0.03 0.00 22 8 0.01 0.05 -0.02 0.00 -0.02 0.01 0.00 -0.02 0.01 37 38 39 A A A Frequencies -- 1392.9041 1417.9508 1422.0298 Red. masses -- 1.3001 1.4559 1.4886 Frc consts -- 1.4862 1.7246 1.7735 IR Inten -- 2.4245 24.1504 8.6902 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.33 -0.04 -0.05 0.09 0.03 0.04 -0.10 0.00 2 6 -0.01 0.06 -0.01 0.01 -0.04 0.03 -0.01 0.01 0.00 3 1 0.15 -0.29 0.12 0.03 0.07 -0.10 0.04 -0.07 0.02 4 1 -0.12 -0.29 0.07 -0.01 0.03 -0.14 -0.02 -0.06 0.03 5 6 0.02 0.07 -0.02 -0.01 0.07 -0.07 0.02 0.03 -0.03 6 6 -0.08 0.01 -0.01 0.05 -0.02 0.01 -0.09 0.01 0.01 7 1 0.10 -0.02 0.00 -0.27 0.02 -0.01 0.16 -0.04 0.01 8 1 0.48 -0.03 0.02 0.02 -0.02 -0.04 0.32 -0.02 -0.02 9 6 0.00 -0.03 -0.01 -0.06 0.00 0.01 0.13 -0.01 0.02 10 1 0.09 0.04 0.01 0.16 0.01 0.02 -0.37 0.00 -0.01 11 1 -0.14 -0.01 0.00 0.16 -0.02 0.00 -0.43 0.03 -0.06 12 6 0.07 -0.02 0.01 0.04 0.00 0.00 -0.10 0.01 -0.01 13 1 -0.39 -0.02 -0.04 -0.20 0.00 0.00 0.42 0.00 0.00 14 1 -0.31 0.04 -0.02 -0.11 0.02 -0.01 0.35 -0.06 0.04 15 6 -0.01 -0.02 -0.01 -0.02 -0.04 0.13 -0.02 -0.02 0.06 16 1 -0.07 0.02 0.04 0.21 0.24 -0.39 0.10 0.11 -0.18 17 1 0.01 0.01 0.11 0.08 -0.14 -0.42 0.09 -0.07 -0.22 18 1 0.05 0.05 0.10 -0.07 0.20 -0.44 -0.02 0.14 -0.19 19 8 0.01 -0.02 0.01 0.01 -0.01 0.02 0.01 -0.01 0.01 20 1 -0.20 -0.04 -0.16 -0.16 -0.03 -0.13 -0.08 -0.01 -0.05 21 8 0.00 0.04 0.00 0.00 0.02 0.00 -0.01 -0.03 0.00 22 8 0.00 -0.02 0.01 0.00 -0.01 0.00 0.01 0.02 -0.01 40 41 42 A A A Frequencies -- 1434.8018 1484.2262 1488.0497 Red. masses -- 1.4064 1.0466 1.0777 Frc consts -- 1.7058 1.3584 1.4059 IR Inten -- 17.7987 0.1453 0.8923 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.39 -0.10 -0.40 -0.16 -0.11 -0.26 0.01 -0.04 2 6 0.00 0.13 -0.03 0.04 0.00 -0.01 0.02 0.01 0.01 3 1 0.15 -0.36 0.23 -0.25 -0.03 0.37 0.02 -0.12 0.12 4 1 -0.16 -0.37 0.14 0.10 0.25 -0.09 -0.03 0.03 -0.22 5 6 -0.01 -0.10 0.02 0.00 0.01 -0.01 0.01 0.00 0.00 6 6 0.05 0.02 0.01 0.00 0.01 0.01 -0.01 -0.05 -0.04 7 1 -0.07 -0.10 -0.02 -0.04 -0.13 -0.01 0.04 0.56 0.05 8 1 -0.33 0.02 -0.08 0.03 -0.02 -0.13 -0.01 0.07 0.54 9 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 10 1 0.01 -0.03 -0.01 0.00 0.03 0.01 -0.04 -0.15 -0.02 11 1 0.06 0.01 -0.01 0.02 0.00 0.03 -0.01 -0.02 -0.15 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 13 1 0.04 0.00 0.02 -0.01 0.01 0.04 -0.01 -0.03 -0.24 14 1 0.02 0.01 0.00 0.01 0.04 0.00 -0.01 -0.23 -0.03 15 6 -0.01 0.03 0.04 -0.04 0.00 -0.01 0.00 0.01 0.01 16 1 0.22 -0.07 -0.16 0.05 -0.31 0.16 0.13 -0.10 -0.06 17 1 0.02 -0.02 -0.16 0.48 0.05 0.13 -0.02 0.02 0.07 18 1 -0.12 -0.10 -0.25 0.04 0.28 -0.17 -0.08 -0.12 -0.09 19 8 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.23 0.04 0.19 -0.01 0.00 -0.02 0.00 0.00 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1490.2061 1496.0250 1509.5279 Red. masses -- 1.0889 1.0674 1.0839 Frc consts -- 1.4247 1.4076 1.4553 IR Inten -- 3.2275 1.8515 0.4795 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.01 -0.01 0.10 -0.32 -0.05 -0.20 -0.11 -0.06 2 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.01 0.01 -0.01 3 1 -0.02 -0.02 0.05 -0.39 0.22 0.25 -0.11 -0.05 0.21 4 1 0.01 0.03 -0.05 0.21 0.25 0.43 0.04 0.13 -0.05 5 6 0.01 0.00 0.00 0.02 0.03 -0.04 0.03 -0.04 0.00 6 6 -0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.02 0.01 7 1 0.03 0.14 0.01 -0.05 0.01 0.00 0.02 -0.09 -0.01 8 1 0.03 0.02 0.14 0.07 -0.01 -0.02 -0.03 0.00 -0.08 9 6 0.00 0.02 0.02 0.00 0.00 0.01 -0.01 0.03 0.03 10 1 -0.02 -0.27 -0.03 -0.01 -0.01 0.00 0.03 -0.35 -0.04 11 1 -0.01 -0.03 -0.28 0.04 -0.01 -0.03 0.04 -0.04 -0.34 12 6 0.01 -0.05 -0.05 0.00 0.01 0.00 0.01 0.01 0.02 13 1 -0.02 0.09 0.62 -0.02 0.00 -0.06 -0.02 -0.02 -0.14 14 1 0.00 0.61 0.07 0.00 -0.06 -0.01 -0.04 -0.13 -0.02 15 6 0.00 0.00 0.00 0.01 0.02 0.02 0.01 -0.03 0.00 16 1 0.04 0.00 -0.04 0.17 0.01 -0.18 -0.31 0.41 0.02 17 1 -0.07 0.00 0.02 -0.30 0.01 0.08 -0.13 -0.10 -0.33 18 1 -0.03 -0.08 0.00 -0.14 -0.35 -0.03 0.16 0.20 0.28 19 8 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 20 1 -0.01 0.00 0.00 -0.07 -0.01 -0.05 0.07 0.01 0.06 21 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1513.9626 1518.7905 3018.3465 Red. masses -- 1.0849 1.0693 1.0647 Frc consts -- 1.4651 1.4533 5.7152 IR Inten -- 8.7367 9.8510 30.7597 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 -0.07 -0.06 0.37 -0.17 0.02 0.00 0.00 -0.02 2 6 0.02 0.01 0.00 -0.02 0.01 -0.03 0.00 0.00 0.00 3 1 -0.07 -0.10 0.20 -0.11 0.18 -0.05 0.01 0.01 0.01 4 1 0.02 0.11 -0.14 0.07 -0.04 0.43 -0.02 0.01 0.01 5 6 0.02 -0.02 0.00 -0.03 -0.03 -0.02 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.01 -0.03 -0.02 0.00 -0.07 -0.02 7 1 0.03 0.15 0.01 -0.01 0.33 0.03 -0.03 -0.07 0.38 8 1 -0.03 0.02 0.15 -0.07 0.04 0.32 0.07 0.89 -0.16 9 6 0.01 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.01 0.00 10 1 0.02 0.51 0.05 0.02 0.04 0.00 0.00 0.00 -0.01 11 1 -0.03 0.06 0.52 0.02 0.00 0.05 -0.01 -0.07 0.01 12 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.02 0.16 -0.01 0.01 0.06 0.00 -0.02 0.00 14 1 0.02 0.15 0.02 -0.01 0.06 0.01 0.00 0.00 -0.02 15 6 0.02 -0.01 0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 16 1 -0.12 0.27 -0.06 -0.18 0.04 0.16 0.02 0.01 0.01 17 1 -0.21 -0.06 -0.19 0.31 -0.04 -0.16 0.00 -0.07 0.01 18 1 0.05 -0.02 0.16 0.14 0.39 0.00 -0.03 0.01 0.01 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.04 0.01 0.04 0.04 0.01 0.03 0.01 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 -- 3040.7002 3058.6312 3065.6203 Red. masses -- 1.0391 1.0363 1.0627 Frc consts -- 5.6605 5.7118 5.8842 IR Inten -- 23.4412 8.2162 2.0059 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.01 -0.08 -0.11 -0.08 0.59 0.02 0.01 -0.10 2 6 0.00 -0.01 0.00 0.00 0.05 -0.02 0.00 -0.01 0.00 3 1 0.05 0.03 0.04 -0.37 -0.27 -0.29 0.04 0.03 0.03 4 1 -0.06 0.02 0.01 0.50 -0.19 -0.12 -0.08 0.03 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 7 1 0.00 0.00 0.03 0.00 0.00 -0.02 0.02 0.03 -0.23 8 1 0.00 0.07 -0.01 0.00 0.06 -0.01 0.01 0.12 -0.02 9 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.05 10 1 0.00 -0.01 0.04 -0.01 -0.02 0.10 -0.04 -0.13 0.74 11 1 0.00 0.00 0.00 0.01 0.10 -0.02 0.04 0.49 -0.09 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 13 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.17 0.03 14 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.04 -0.22 15 6 -0.01 -0.03 0.04 0.00 0.00 0.01 0.00 0.01 0.00 16 1 -0.31 -0.23 -0.25 -0.03 -0.02 -0.03 -0.02 -0.01 -0.01 17 1 -0.03 0.73 -0.16 0.00 0.09 -0.02 0.00 -0.07 0.02 18 1 0.41 -0.16 -0.09 0.05 -0.02 -0.01 -0.01 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3074.7269 3078.4098 3114.4873 Red. masses -- 1.0811 1.0685 1.1007 Frc consts -- 6.0216 5.9659 6.2904 IR Inten -- 14.0255 32.8130 22.3569 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 0.01 0.00 -0.04 0.01 0.01 -0.07 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.05 -0.04 -0.04 4 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.03 -0.06 0.00 0.02 -0.04 0.00 -0.01 0.01 7 1 -0.05 -0.09 0.69 -0.04 -0.07 0.51 0.01 0.02 -0.14 8 1 -0.02 -0.28 0.04 -0.01 -0.17 0.02 0.01 0.10 -0.01 9 6 0.00 -0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.05 0.03 10 1 0.01 0.01 -0.06 -0.01 -0.04 0.24 0.01 0.05 -0.32 11 1 0.01 0.16 -0.03 0.03 0.32 -0.05 0.05 0.50 -0.08 12 6 0.00 0.03 0.03 0.01 -0.03 -0.04 0.00 0.02 -0.02 13 1 -0.01 -0.43 0.09 0.01 0.48 -0.10 0.00 -0.21 0.04 14 1 0.05 0.08 -0.45 -0.06 -0.10 0.52 -0.02 -0.03 0.21 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 16 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.32 0.21 0.26 17 1 0.00 0.02 0.00 0.00 -0.01 0.00 -0.02 0.43 -0.10 18 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.26 0.09 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3116.7305 3135.8026 3137.1831 Red. masses -- 1.1009 1.1031 1.1028 Frc consts -- 6.3006 6.3912 6.3949 IR Inten -- 10.7322 2.9190 25.9126 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.04 -0.04 0.27 -0.12 -0.10 0.69 2 6 0.01 0.00 0.00 0.05 0.00 -0.02 0.02 -0.02 -0.08 3 1 -0.02 -0.02 -0.02 -0.12 -0.10 -0.11 0.27 0.20 0.20 4 1 -0.05 0.02 0.01 -0.46 0.18 0.11 -0.37 0.14 0.07 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 0.01 -0.09 0.00 0.00 0.02 0.00 0.00 0.02 8 1 0.01 0.06 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.06 -0.38 0.00 0.00 0.02 0.00 0.00 0.01 11 1 0.04 0.46 -0.07 0.00 0.00 0.00 0.00 0.02 0.00 12 6 0.00 0.02 -0.02 0.00 -0.02 0.01 0.00 0.01 -0.01 13 1 0.00 -0.24 0.04 0.00 0.16 -0.03 0.00 -0.12 0.02 14 1 -0.02 -0.04 0.22 0.02 0.02 -0.14 -0.01 -0.02 0.11 15 6 -0.01 0.06 0.02 -0.07 0.00 -0.01 0.04 0.00 0.01 16 1 -0.27 -0.17 -0.22 0.34 0.25 0.29 -0.14 -0.11 -0.12 17 1 0.02 -0.43 0.10 -0.01 -0.03 0.00 0.00 0.05 -0.01 18 1 0.37 -0.13 -0.09 0.52 -0.20 -0.13 -0.29 0.11 0.07 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 -- 3141.9847 3143.4402 3880.8765 Red. masses -- 1.1060 1.1051 1.0661 Frc consts -- 6.4329 6.4340 9.4605 IR Inten -- 35.4544 20.5335 18.6160 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.01 -0.06 -0.04 -0.02 0.14 0.00 0.00 0.00 2 6 0.05 0.01 0.02 -0.06 -0.01 -0.03 0.00 0.00 0.00 3 1 -0.28 -0.21 -0.22 0.39 0.30 0.31 0.00 0.00 0.00 4 1 -0.30 0.12 0.08 0.35 -0.14 -0.09 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.06 0.00 0.00 -0.04 0.00 0.00 0.00 8 1 0.00 0.03 0.00 0.01 0.04 -0.01 0.00 0.00 0.00 9 6 0.00 -0.02 0.02 0.00 -0.03 0.02 0.00 0.00 0.00 10 1 0.01 0.03 -0.21 0.01 0.03 -0.20 0.00 0.00 0.00 11 1 0.02 0.21 -0.03 0.02 0.28 -0.04 0.00 0.00 0.00 12 6 0.00 -0.04 0.04 0.00 -0.04 0.04 0.00 0.00 0.00 13 1 0.00 0.45 -0.08 0.00 0.42 -0.08 0.00 0.00 0.00 14 1 0.05 0.07 -0.42 0.05 0.06 -0.37 0.00 0.00 0.00 15 6 0.04 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 16 1 -0.22 -0.16 -0.19 0.08 0.06 0.07 0.00 0.00 0.00 17 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.30 0.12 0.08 0.13 -0.05 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.97 0.21 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 -- 513.475972834.632432903.39120 X 0.99984 -0.01212 -0.01307 Y 0.01190 0.99979 -0.01670 Z 0.01327 0.01655 0.99978 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16868 0.03056 0.02983 Rotational constants (GHZ): 3.51475 0.63668 0.62160 Zero-point vibrational energy 500919.0 (Joules/Mol) 119.72252 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 45.44 93.67 149.46 176.79 214.07 (Kelvin) 324.95 379.04 410.07 412.90 444.82 505.14 550.15 677.21 687.65 730.74 838.74 1099.57 1114.85 1247.00 1338.33 1358.87 1377.15 1442.22 1460.49 1534.55 1537.95 1558.61 1689.12 1737.74 1753.41 1808.76 1843.75 1864.85 1905.95 1926.46 1990.26 2004.08 2040.11 2045.98 2064.36 2135.47 2140.97 2144.07 2152.44 2171.87 2178.25 2185.20 4342.72 4374.88 4400.68 4410.74 4423.84 4429.14 4481.05 4484.27 4511.71 4513.70 4520.61 4522.70 5583.71 Zero-point correction= 0.190790 (Hartree/Particle) Thermal correction to Energy= 0.201906 Thermal correction to Enthalpy= 0.202851 Thermal correction to Gibbs Free Energy= 0.152776 Sum of electronic and zero-point Energies= -461.854596 Sum of electronic and thermal Energies= -461.843479 Sum of electronic and thermal Enthalpies= -461.842535 Sum of electronic and thermal Free Energies= -461.892610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.698 39.615 105.392 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.826 Vibrational 124.921 33.653 33.618 Vibration 1 0.594 1.983 5.727 Vibration 2 0.597 1.971 4.296 Vibration 3 0.605 1.946 3.380 Vibration 4 0.610 1.930 3.055 Vibration 5 0.618 1.904 2.688 Vibration 6 0.650 1.802 1.912 Vibration 7 0.670 1.740 1.639 Vibration 8 0.683 1.701 1.503 Vibration 9 0.684 1.698 1.492 Vibration 10 0.699 1.656 1.367 Vibration 11 0.728 1.573 1.161 Vibration 12 0.752 1.508 1.030 Vibration 13 0.828 1.315 0.736 Vibration 14 0.834 1.299 0.716 Vibration 15 0.863 1.233 0.639 Vibration 16 0.940 1.068 0.480 Q Log10(Q) Ln(Q) Total Bot 0.534843D-70 -70.271774 -161.806739 Total V=0 0.305728D+18 17.485335 40.261471 Vib (Bot) 0.602188D-84 -84.220268 -193.924333 Vib (Bot) 1 0.655478D+01 0.816558 1.880195 Vib (Bot) 2 0.316977D+01 0.501028 1.153660 Vib (Bot) 3 0.197418D+01 0.295386 0.680152 Vib (Bot) 4 0.166202D+01 0.220637 0.508034 Vib (Bot) 5 0.136328D+01 0.134586 0.309896 Vib (Bot) 6 0.873648D+00 -0.058664 -0.135078 Vib (Bot) 7 0.736019D+00 -0.133111 -0.306499 Vib (Bot) 8 0.672772D+00 -0.172132 -0.396349 Vib (Bot) 9 0.667465D+00 -0.175572 -0.404269 Vib (Bot) 10 0.611919D+00 -0.213306 -0.491155 Vib (Bot) 11 0.525133D+00 -0.279730 -0.644103 Vib (Bot) 12 0.472060D+00 -0.326003 -0.750649 Vib (Bot) 13 0.358155D+00 -0.445929 -1.026789 Vib (Bot) 14 0.350551D+00 -0.455249 -1.048249 Vib (Bot) 15 0.321327D+00 -0.493053 -1.135297 Vib (Bot) 16 0.260625D+00 -0.583984 -1.344673 Vib (V=0) 0.344224D+04 3.536841 8.143878 Vib (V=0) 1 0.707382D+01 0.849654 1.956401 Vib (V=0) 2 0.370897D+01 0.569253 1.310753 Vib (V=0) 3 0.253651D+01 0.404237 0.930790 Vib (V=0) 4 0.223560D+01 0.349394 0.804511 Vib (V=0) 5 0.195208D+01 0.290498 0.668896 Vib (V=0) 6 0.150661D+01 0.178000 0.409861 Vib (V=0) 7 0.138979D+01 0.142949 0.329152 Vib (V=0) 8 0.133823D+01 0.126529 0.291345 Vib (V=0) 9 0.133397D+01 0.125147 0.288161 Vib (V=0) 10 0.129022D+01 0.110663 0.254811 Vib (V=0) 11 0.122510D+01 0.088170 0.203020 Vib (V=0) 12 0.118763D+01 0.074683 0.171963 Vib (V=0) 13 0.111504D+01 0.047291 0.108891 Vib (V=0) 14 0.111064D+01 0.045575 0.104940 Vib (V=0) 15 0.109435D+01 0.039156 0.090160 Vib (V=0) 16 0.106385D+01 0.026880 0.061893 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.735881D+06 5.866808 13.508824 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002670 0.000002474 0.000010186 2 6 0.000008840 0.000007750 -0.000007861 3 1 -0.000010739 -0.000007808 -0.000008553 4 1 0.000013513 -0.000006716 -0.000001406 5 6 0.000012116 0.000008807 0.000020113 6 6 -0.000003110 0.000001326 -0.000004410 7 1 0.000003338 -0.000003270 0.000013910 8 1 0.000000859 0.000012681 -0.000000431 9 6 -0.000002463 0.000000956 -0.000000382 10 1 -0.000001536 0.000000059 -0.000019222 11 1 -0.000004355 -0.000011830 0.000000847 12 6 -0.000003847 0.000027937 -0.000009891 13 1 0.000005184 0.000012415 0.000002468 14 1 0.000002668 -0.000008057 0.000013481 15 6 -0.000005658 0.000002136 0.000015962 16 1 -0.000013492 -0.000007660 -0.000004967 17 1 -0.000001033 0.000009346 0.000002404 18 1 0.000016051 -0.000007897 -0.000001640 19 8 -0.000017504 -0.000036197 0.000001781 20 1 0.000002403 0.000028536 -0.000014759 21 8 0.000012475 -0.000030021 -0.000000777 22 8 -0.000011039 0.000005033 -0.000006851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036197 RMS 0.000011407 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031087 RMS 0.000008071 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 --- 0.00071 0.00168 0.00258 0.00278 0.00341 Eigenvalues --- 0.00441 0.00479 0.03407 0.03809 0.03829 Eigenvalues --- 0.03907 0.04441 0.04487 0.04501 0.04561 Eigenvalues --- 0.04562 0.04730 0.05740 0.06673 0.06784 Eigenvalues --- 0.06894 0.07655 0.09605 0.09927 0.12102 Eigenvalues --- 0.12487 0.12577 0.13132 0.13465 0.14100 Eigenvalues --- 0.14397 0.14773 0.16287 0.16579 0.18270 Eigenvalues --- 0.19277 0.21952 0.23267 0.26488 0.27518 Eigenvalues --- 0.28257 0.29488 0.30162 0.31811 0.32557 Eigenvalues --- 0.32995 0.33480 0.33634 0.33706 0.34192 Eigenvalues --- 0.34259 0.34298 0.34464 0.34670 0.34716 Eigenvalues --- 0.34948 0.35120 0.37572 0.53780 0.54220 Angle between quadratic step and forces= 80.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00079944 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05951 -0.00001 0.00000 -0.00003 -0.00003 2.05948 R2 2.05806 -0.00002 0.00000 -0.00005 -0.00005 2.05801 R3 2.05835 -0.00002 0.00000 -0.00004 -0.00004 2.05831 R4 2.87498 0.00000 0.00000 -0.00001 -0.00001 2.87497 R5 2.90398 0.00000 0.00000 -0.00003 -0.00003 2.90395 R6 2.88471 0.00001 0.00000 0.00002 0.00002 2.88473 R7 2.69920 0.00002 0.00000 0.00007 0.00007 2.69927 R8 2.06491 -0.00001 0.00000 -0.00004 -0.00004 2.06487 R9 2.07119 -0.00001 0.00000 -0.00002 -0.00002 2.07117 R10 2.88170 -0.00001 0.00000 -0.00003 -0.00003 2.88167 R11 2.06191 -0.00002 0.00000 -0.00005 -0.00005 2.06186 R12 2.06015 -0.00001 0.00000 -0.00005 -0.00005 2.06010 R13 2.86173 0.00000 0.00000 -0.00002 -0.00002 2.86171 R14 2.05945 -0.00001 0.00000 -0.00003 -0.00003 2.05943 R15 2.05953 -0.00002 0.00000 -0.00004 -0.00004 2.05949 R16 2.73092 -0.00001 0.00000 -0.00002 -0.00002 2.73089 R17 2.05943 -0.00002 0.00000 -0.00004 -0.00004 2.05940 R18 2.06516 -0.00001 0.00000 -0.00004 -0.00004 2.06512 R19 2.05855 -0.00002 0.00000 -0.00005 -0.00005 2.05850 R20 1.81138 -0.00003 0.00000 -0.00006 -0.00006 1.81132 R21 2.45998 0.00000 0.00000 0.00002 0.00002 2.46000 A1 1.89883 0.00000 0.00000 0.00001 0.00001 1.89884 A2 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A3 1.92665 0.00001 0.00000 0.00006 0.00006 1.92671 A4 1.89096 0.00000 0.00000 -0.00002 -0.00002 1.89094 A5 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A6 1.91314 0.00000 0.00000 -0.00004 -0.00004 1.91310 A7 1.95011 -0.00001 0.00000 -0.00004 -0.00004 1.95007 A8 1.93309 0.00000 0.00000 0.00005 0.00005 1.93314 A9 1.83121 0.00000 0.00000 -0.00003 -0.00003 1.83118 A10 1.95063 0.00001 0.00000 0.00005 0.00005 1.95067 A11 1.88407 0.00000 0.00000 0.00000 0.00000 1.88407 A12 1.90992 0.00000 0.00000 -0.00004 -0.00004 1.90988 A13 1.87171 0.00000 0.00000 0.00001 0.00001 1.87172 A14 1.88148 0.00000 0.00000 0.00002 0.00002 1.88150 A15 2.02421 0.00001 0.00000 0.00002 0.00002 2.02423 A16 1.85998 0.00000 0.00000 0.00003 0.00003 1.86001 A17 1.91577 -0.00001 0.00000 -0.00008 -0.00008 1.91569 A18 1.90364 0.00000 0.00000 0.00001 0.00001 1.90364 A19 1.93344 0.00000 0.00000 -0.00002 -0.00002 1.93342 A20 1.93166 0.00000 0.00000 -0.00005 -0.00005 1.93161 A21 1.93385 0.00000 0.00000 -0.00002 -0.00002 1.93383 A22 1.87830 0.00000 0.00000 0.00003 0.00003 1.87833 A23 1.89753 0.00000 0.00000 0.00002 0.00002 1.89755 A24 1.88741 0.00000 0.00000 0.00004 0.00004 1.88745 A25 1.95363 0.00000 0.00000 -0.00004 -0.00004 1.95359 A26 1.95376 0.00000 0.00000 0.00004 0.00004 1.95380 A27 1.94328 0.00002 0.00000 0.00017 0.00017 1.94345 A28 1.91483 0.00000 0.00000 -0.00005 -0.00005 1.91478 A29 1.81531 -0.00001 0.00000 -0.00011 -0.00011 1.81520 A30 1.87668 -0.00001 0.00000 -0.00002 -0.00002 1.87665 A31 1.94952 0.00001 0.00000 0.00004 0.00004 1.94956 A32 1.93382 0.00000 0.00000 0.00001 0.00001 1.93383 A33 1.91307 0.00000 0.00000 -0.00001 -0.00001 1.91307 A34 1.88454 0.00000 0.00000 0.00001 0.00001 1.88455 A35 1.88947 0.00000 0.00000 -0.00001 -0.00001 1.88946 A36 1.89190 0.00000 0.00000 -0.00004 -0.00004 1.89185 A37 1.89824 0.00001 0.00000 0.00005 0.00005 1.89829 A38 1.94745 -0.00003 0.00000 -0.00008 -0.00008 1.94737 D1 0.95598 0.00000 0.00000 -0.00047 -0.00047 0.95550 D2 -3.14023 0.00000 0.00000 -0.00040 -0.00040 -3.14063 D3 -1.08109 0.00000 0.00000 -0.00043 -0.00043 -1.08152 D4 -1.15451 0.00000 0.00000 -0.00052 -0.00052 -1.15503 D5 1.03247 0.00000 0.00000 -0.00045 -0.00045 1.03202 D6 3.09161 0.00000 0.00000 -0.00048 -0.00048 3.09113 D7 3.03706 0.00000 0.00000 -0.00046 -0.00046 3.03659 D8 -1.05915 0.00000 0.00000 -0.00039 -0.00039 -1.05954 D9 0.99999 0.00000 0.00000 -0.00043 -0.00043 0.99957 D10 -1.04188 0.00000 0.00000 -0.00076 -0.00076 -1.04264 D11 -3.03869 0.00000 0.00000 -0.00081 -0.00081 -3.03950 D12 1.10542 0.00000 0.00000 -0.00084 -0.00084 1.10458 D13 3.06406 0.00000 0.00000 -0.00083 -0.00083 3.06323 D14 1.06725 0.00000 0.00000 -0.00088 -0.00088 1.06637 D15 -1.07182 -0.00001 0.00000 -0.00092 -0.00092 -1.07274 D16 0.96291 0.00000 0.00000 -0.00082 -0.00082 0.96209 D17 -1.03390 0.00000 0.00000 -0.00086 -0.00086 -1.03477 D18 3.11021 -0.00001 0.00000 -0.00090 -0.00090 3.10931 D19 -1.03310 0.00000 0.00000 -0.00009 -0.00009 -1.03319 D20 -3.13498 0.00000 0.00000 -0.00014 -0.00014 -3.13512 D21 1.06101 0.00000 0.00000 -0.00008 -0.00008 1.06092 D22 1.15359 0.00000 0.00000 -0.00007 -0.00007 1.15352 D23 -0.94829 0.00000 0.00000 -0.00011 -0.00011 -0.94841 D24 -3.03549 0.00000 0.00000 -0.00006 -0.00006 -3.03555 D25 -3.04362 0.00000 0.00000 -0.00006 -0.00006 -3.04368 D26 1.13768 0.00000 0.00000 -0.00011 -0.00011 1.13758 D27 -0.94951 0.00000 0.00000 -0.00005 -0.00005 -0.94956 D28 -3.08253 -0.00001 0.00000 -0.00179 -0.00179 -3.08432 D29 1.11877 0.00000 0.00000 -0.00173 -0.00173 1.11704 D30 -1.00773 -0.00001 0.00000 -0.00176 -0.00176 -1.00949 D31 1.05932 0.00000 0.00000 -0.00040 -0.00040 1.05891 D32 -1.02267 0.00000 0.00000 -0.00039 -0.00039 -1.02306 D33 -3.11632 0.00000 0.00000 -0.00039 -0.00039 -3.11672 D34 -3.09984 0.00000 0.00000 -0.00044 -0.00044 -3.10028 D35 1.10136 0.00000 0.00000 -0.00043 -0.00043 1.10093 D36 -0.99229 0.00000 0.00000 -0.00043 -0.00043 -0.99272 D37 -1.06804 0.00000 0.00000 -0.00045 -0.00045 -1.06849 D38 3.13316 0.00000 0.00000 -0.00044 -0.00044 3.13272 D39 1.03951 0.00000 0.00000 -0.00044 -0.00044 1.03907 D40 -1.09240 0.00000 0.00000 -0.00030 -0.00030 -1.09269 D41 1.06584 0.00000 0.00000 -0.00036 -0.00036 1.06548 D42 -3.11605 0.00000 0.00000 -0.00024 -0.00024 -3.11629 D43 1.03631 0.00000 0.00000 -0.00032 -0.00032 1.03599 D44 -3.08864 0.00000 0.00000 -0.00038 -0.00038 -3.08901 D45 -0.98735 0.00000 0.00000 -0.00026 -0.00026 -0.98761 D46 3.07089 0.00000 0.00000 -0.00025 -0.00025 3.07064 D47 -1.05406 0.00000 0.00000 -0.00031 -0.00031 -1.05437 D48 1.04723 0.00000 0.00000 -0.00019 -0.00019 1.04704 D49 -1.28856 0.00000 0.00000 0.00077 0.00077 -1.28778 D50 2.88767 0.00000 0.00000 0.00080 0.00080 2.88847 D51 0.85756 0.00001 0.00000 0.00092 0.00092 0.85847 Item Value Threshold Converged? 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Job cpu time: 6 days 19 hours 26 minutes 16.3 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 08:04:55 2018.