Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9104472/Gau-51622.inp" -scrdir="/scratch/9104472/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 51627. 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 8-Mar-2018 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=c5t-oh-avtz-r12.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; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -1.86138 2.22284 -0.43624 6 -0.92997 1.70065 -0.68104 1 -0.87405 1.58918 -1.76981 1 -0.08263 2.3055 -0.34917 6 -0.88169 0.33969 0.00688 6 0.33328 -0.5221 -0.38223 1 0.08579 -1.55952 -0.12669 1 0.45724 -0.48484 -1.47468 6 1.67321 -0.18023 0.29005 1 1.55083 -0.20727 1.3779 6 2.76385 -1.17907 -0.10412 1 2.49406 -2.19899 0.19383 1 3.70981 -0.91472 0.38 1 2.9211 -1.18131 -1.19196 6 -1.10543 0.4444 1.51361 1 -2.07403 0.91242 1.71908 1 -0.32551 1.06682 1.96355 1 -1.09008 -0.5419 1.9869 8 -2.08889 -0.34785 -0.58726 8 -2.30936 -1.55232 -0.09714 8 2.09639 1.16793 0.02992 1 2.38429 1.2297 -0.89581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0955 estimate D2E/DX2 ! ! R2 R(2,3) 1.0959 estimate D2E/DX2 ! ! R3 R(2,4) 1.0927 estimate D2E/DX2 ! ! R4 R(2,5) 1.5257 estimate D2E/DX2 ! ! R5 R(5,6) 1.5396 estimate D2E/DX2 ! ! R6 R(5,15) 1.5268 estimate D2E/DX2 ! ! R7 R(5,19) 1.511 estimate D2E/DX2 ! ! R8 R(6,7) 1.0967 estimate D2E/DX2 ! ! R9 R(6,8) 1.1001 estimate D2E/DX2 ! ! R10 R(6,9) 1.5376 estimate D2E/DX2 ! ! R11 R(9,10) 1.0951 estimate D2E/DX2 ! ! R12 R(9,11) 1.5305 estimate D2E/DX2 ! ! R13 R(9,21) 1.4368 estimate D2E/DX2 ! ! R14 R(11,12) 1.0963 estimate D2E/DX2 ! ! R15 R(11,13) 1.095 estimate D2E/DX2 ! ! R16 R(11,14) 1.0992 estimate D2E/DX2 ! ! R17 R(15,16) 1.0952 estimate D2E/DX2 ! ! R18 R(15,17) 1.0946 estimate D2E/DX2 ! ! R19 R(15,18) 1.0941 estimate D2E/DX2 ! ! R20 R(19,20) 1.3189 estimate D2E/DX2 ! ! R21 R(21,22) 0.9714 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.2928 estimate D2E/DX2 ! ! A2 A(1,2,4) 109.1225 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.5698 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5706 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.8309 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.4077 estimate D2E/DX2 ! ! A7 A(2,5,6) 114.2257 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.2802 estimate D2E/DX2 ! ! A9 A(2,5,19) 101.7311 estimate D2E/DX2 ! ! A10 A(6,5,15) 113.7938 estimate D2E/DX2 ! ! A11 A(6,5,19) 106.0464 estimate D2E/DX2 ! ! A12 A(15,5,19) 107.5877 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.0088 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.7206 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.9203 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.7891 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.7634 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.1757 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.3578 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.3013 estimate D2E/DX2 ! ! A21 A(6,9,21) 112.7138 estimate D2E/DX2 ! ! A22 A(10,9,11) 108.6252 estimate D2E/DX2 ! ! A23 A(10,9,21) 103.6473 estimate D2E/DX2 ! ! A24 A(11,9,21) 110.8462 estimate D2E/DX2 ! ! A25 A(9,11,12) 111.211 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.1314 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.9876 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.4838 estimate D2E/DX2 ! ! A29 A(12,11,14) 107.5961 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.3274 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.1236 estimate D2E/DX2 ! ! A32 A(5,15,17) 109.8908 estimate D2E/DX2 ! ! A33 A(5,15,18) 111.2856 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.0617 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.4508 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.9529 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.7642 estimate D2E/DX2 ! ! A38 A(9,21,22) 108.632 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 174.6572 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -53.855 estimate D2E/DX2 ! ! D3 D(1,2,5,19) 60.8907 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 54.5593 estimate D2E/DX2 ! ! D5 D(3,2,5,15) -173.9529 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -59.2072 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -65.1317 estimate D2E/DX2 ! ! D8 D(4,2,5,15) 66.3561 estimate D2E/DX2 ! ! D9 D(4,2,5,19) -178.8982 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -160.4308 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -45.4321 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 78.6956 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 68.8187 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -176.1825 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -52.0548 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -49.2441 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 65.7546 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -170.1176 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 58.4178 estimate D2E/DX2 ! ! D20 D(2,5,15,17) -60.5108 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 178.7158 estimate D2E/DX2 ! ! D22 D(6,5,15,16) -169.8777 estimate D2E/DX2 ! ! D23 D(6,5,15,17) 71.1936 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -49.5797 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -52.7053 estimate D2E/DX2 ! ! D26 D(19,5,15,17) -171.634 estimate D2E/DX2 ! ! D27 D(19,5,15,18) 67.5927 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -177.0892 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 63.1881 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -58.9227 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 55.5775 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 175.5988 estimate D2E/DX2 ! ! D33 D(5,6,9,21) -59.1417 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -64.8976 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 55.1237 estimate D2E/DX2 ! ! D36 D(7,6,9,21) -179.6168 estimate D2E/DX2 ! ! D37 D(8,6,9,10) 179.4737 estimate D2E/DX2 ! ! D38 D(8,6,9,11) -60.505 estimate D2E/DX2 ! ! D39 D(8,6,9,21) 64.7546 estimate D2E/DX2 ! ! D40 D(6,9,11,12) -60.0284 estimate D2E/DX2 ! ! D41 D(6,9,11,13) 179.6756 estimate D2E/DX2 ! ! D42 D(6,9,11,14) 59.7201 estimate D2E/DX2 ! ! D43 D(10,9,11,12) 60.4254 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -59.8706 estimate D2E/DX2 ! ! D45 D(10,9,11,14) -179.826 estimate D2E/DX2 ! ! D46 D(21,9,11,12) 173.6765 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 53.3805 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -66.575 estimate D2E/DX2 ! ! D49 D(6,9,21,22) -72.172 estimate D2E/DX2 ! ! D50 D(10,9,21,22) 169.7022 estimate D2E/DX2 ! ! D51 D(11,9,21,22) 53.3344 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 -1.861377 2.222837 -0.436244 2 6 0 -0.929974 1.700650 -0.681038 3 1 0 -0.874050 1.589182 -1.769809 4 1 0 -0.082625 2.305502 -0.349169 5 6 0 -0.881692 0.339690 0.006883 6 6 0 0.333281 -0.522095 -0.382234 7 1 0 0.085791 -1.559524 -0.126693 8 1 0 0.457237 -0.484837 -1.474682 9 6 0 1.673214 -0.180232 0.290049 10 1 0 1.550825 -0.207265 1.377903 11 6 0 2.763845 -1.179072 -0.104120 12 1 0 2.494059 -2.198988 0.193827 13 1 0 3.709809 -0.914721 0.379995 14 1 0 2.921104 -1.181308 -1.191963 15 6 0 -1.105433 0.444397 1.513608 16 1 0 -2.074025 0.912418 1.719078 17 1 0 -0.325509 1.066818 1.963553 18 1 0 -1.090083 -0.541896 1.986900 19 8 0 -2.088888 -0.347853 -0.587258 20 8 0 -2.309357 -1.552323 -0.097135 21 8 0 2.096385 1.167932 0.029920 22 1 0 2.384286 1.229700 -0.895805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095498 0.000000 3 H 1.776156 1.095890 0.000000 4 H 1.782800 1.092695 1.776988 0.000000 5 C 2.168499 1.525706 2.172078 2.151673 0.000000 6 C 3.514839 2.574042 2.800090 2.858212 1.539560 7 H 4.265389 3.459452 3.679059 3.875085 2.135622 8 H 3.712926 2.707504 2.482132 3.056832 2.160465 9 C 4.335386 3.355192 3.723224 3.109734 2.622603 10 H 4.565046 3.746164 4.360657 3.459037 2.845346 11 C 5.751171 4.719103 4.865391 4.506073 3.950810 12 H 6.238537 5.262753 5.436015 5.217717 4.227946 13 H 6.445823 5.430796 5.648270 5.028327 4.774373 14 H 5.918736 4.837099 4.734207 4.678732 4.267543 15 C 2.745218 2.534843 3.484953 2.824852 1.526841 16 H 2.531369 2.773215 3.751037 3.191238 2.163628 17 H 3.074784 2.785854 3.809430 2.634770 2.160234 18 H 3.756364 3.488917 4.324468 3.818359 2.177404 19 O 2.585153 2.355470 2.574172 3.334977 1.510974 20 O 3.816741 3.581267 3.837577 4.461465 2.372501 21 O 4.122380 3.154061 3.498565 2.487139 3.091190 22 H 4.384424 3.354436 3.392619 2.746236 3.503366 6 7 8 9 10 6 C 0.000000 7 H 1.096728 0.000000 8 H 1.100089 1.763519 0.000000 9 C 1.537613 2.143836 2.164638 0.000000 10 H 2.163241 2.497747 3.067609 1.095051 0.000000 11 C 2.533102 2.705037 2.771433 1.530531 2.147608 12 H 2.795135 2.512250 3.141796 2.181381 2.501737 13 H 3.483689 3.715644 3.768800 2.166860 2.481436 14 H 2.790529 3.052351 2.575974 2.180766 3.070934 15 C 2.568700 2.850491 3.497898 3.099700 2.738391 16 H 3.502636 3.765923 4.308098 4.156658 3.809151 17 H 2.908843 3.381711 3.852504 2.889748 2.342414 18 H 2.763902 2.624028 3.792098 3.262808 2.730797 19 O 2.437067 2.531698 2.699822 3.866675 4.138736 20 O 2.850647 2.395341 3.269741 4.230061 4.345794 21 O 2.476812 3.392054 2.771692 1.436763 2.001465 22 H 2.745754 3.695184 2.643531 1.974786 2.815897 11 12 13 14 15 11 C 0.000000 12 H 1.096260 0.000000 13 H 1.095033 1.778215 0.000000 14 H 1.099153 1.771568 1.778813 0.000000 15 C 4.497111 4.656785 5.130189 5.116252 0.000000 16 H 5.577039 5.733640 6.211627 6.148916 1.095186 17 H 4.343202 4.663409 4.766334 5.054884 1.094596 18 H 4.430702 4.336720 5.075441 5.157872 1.094082 19 O 4.947056 5.004018 5.906082 5.114718 2.451220 20 O 5.086919 4.855475 6.071618 5.356680 2.833870 21 O 2.443747 3.394283 2.657656 2.773461 3.602287 22 H 2.563789 3.599340 2.825459 2.487738 4.312785 16 17 18 19 20 16 H 0.000000 17 H 1.772263 0.000000 18 H 1.776204 1.781314 0.000000 19 O 2.628248 3.408436 2.767951 0.000000 20 O 3.070661 3.878400 2.617402 1.318930 0.000000 21 O 4.506757 3.100763 4.111795 4.493887 5.179430 22 H 5.178303 3.942772 4.849720 4.753226 5.514328 21 22 21 O 0.000000 22 H 0.971426 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 -1.861377 2.222837 -0.436244 2 6 0 -0.929974 1.700650 -0.681038 3 1 0 -0.874050 1.589182 -1.769809 4 1 0 -0.082625 2.305502 -0.349169 5 6 0 -0.881692 0.339690 0.006883 6 6 0 0.333281 -0.522095 -0.382234 7 1 0 0.085791 -1.559524 -0.126693 8 1 0 0.457237 -0.484837 -1.474682 9 6 0 1.673214 -0.180232 0.290049 10 1 0 1.550825 -0.207265 1.377903 11 6 0 2.763845 -1.179072 -0.104120 12 1 0 2.494059 -2.198988 0.193827 13 1 0 3.709809 -0.914721 0.379995 14 1 0 2.921104 -1.181308 -1.191963 15 6 0 -1.105433 0.444397 1.513608 16 1 0 -2.074025 0.912418 1.719078 17 1 0 -0.325509 1.066818 1.963553 18 1 0 -1.090083 -0.541896 1.986900 19 8 0 -2.088888 -0.347853 -0.587258 20 8 0 -2.309357 -1.552323 -0.097135 21 8 0 2.096385 1.167932 0.029920 22 1 0 2.384286 1.229700 -0.895805 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186176 1.0179589 0.8702670 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 501.1485925689 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 = 501.1334547946 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.86D-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) = -462.049205711 A.U. after 19 cycles NFock= 19 Conv=0.76D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 -- -19.36240 -19.31786 -19.26320 -10.36688 -10.35365 Alpha occ. eigenvalues -- -10.29714 -10.28928 -10.28689 -10.28448 -1.28363 Alpha occ. eigenvalues -- -1.13178 -0.98620 -0.89641 -0.85986 -0.80085 Alpha occ. eigenvalues -- -0.79825 -0.71943 -0.66586 -0.60618 -0.59196 Alpha occ. eigenvalues -- -0.58349 -0.56863 -0.55342 -0.53164 -0.52383 Alpha occ. eigenvalues -- -0.51071 -0.48625 -0.47972 -0.47653 -0.46689 Alpha occ. eigenvalues -- -0.45475 -0.43765 -0.42837 -0.41477 -0.37467 Alpha occ. eigenvalues -- -0.36140 -0.35724 Alpha virt. eigenvalues -- 0.02651 0.03522 0.03566 0.04336 0.04944 Alpha virt. eigenvalues -- 0.05227 0.05761 0.05956 0.06858 0.07426 Alpha virt. eigenvalues -- 0.07719 0.08103 0.09374 0.09919 0.10523 Alpha virt. eigenvalues -- 0.11126 0.11395 0.11661 0.11964 0.12533 Alpha virt. eigenvalues -- 0.12767 0.13260 0.13669 0.14112 0.14317 Alpha virt. eigenvalues -- 0.14734 0.14932 0.15432 0.15646 0.16579 Alpha virt. eigenvalues -- 0.16850 0.17433 0.18105 0.18246 0.18884 Alpha virt. eigenvalues -- 0.19506 0.19806 0.20492 0.21303 0.21578 Alpha virt. eigenvalues -- 0.21859 0.22477 0.22603 0.23372 0.23696 Alpha virt. eigenvalues -- 0.24208 0.24983 0.25609 0.25888 0.26401 Alpha virt. eigenvalues -- 0.26850 0.27203 0.27645 0.28319 0.28727 Alpha virt. eigenvalues -- 0.29024 0.29393 0.29766 0.29908 0.30825 Alpha virt. eigenvalues -- 0.31302 0.31675 0.32222 0.32476 0.33225 Alpha virt. eigenvalues -- 0.33589 0.34113 0.34426 0.34652 0.35224 Alpha virt. eigenvalues -- 0.35615 0.36352 0.36462 0.37033 0.37606 Alpha virt. eigenvalues -- 0.38070 0.38376 0.39125 0.39594 0.40040 Alpha virt. eigenvalues -- 0.40246 0.40738 0.41109 0.41501 0.42101 Alpha virt. eigenvalues -- 0.42789 0.43000 0.43212 0.43373 0.43838 Alpha virt. eigenvalues -- 0.44336 0.45019 0.45259 0.45941 0.46251 Alpha virt. eigenvalues -- 0.46859 0.47061 0.47764 0.47842 0.48741 Alpha virt. eigenvalues -- 0.49234 0.49583 0.50120 0.50658 0.50898 Alpha virt. eigenvalues -- 0.51505 0.51962 0.52285 0.52757 0.53400 Alpha virt. eigenvalues -- 0.53819 0.54147 0.54592 0.55307 0.55514 Alpha virt. eigenvalues -- 0.56541 0.57099 0.57257 0.58130 0.58785 Alpha virt. eigenvalues -- 0.59079 0.59728 0.60493 0.60676 0.61352 Alpha virt. eigenvalues -- 0.62216 0.62752 0.63477 0.63674 0.64279 Alpha virt. eigenvalues -- 0.65007 0.65304 0.67081 0.67379 0.68317 Alpha virt. eigenvalues -- 0.68777 0.69258 0.70080 0.70745 0.70813 Alpha virt. eigenvalues -- 0.71849 0.72447 0.72940 0.73268 0.73989 Alpha virt. eigenvalues -- 0.74707 0.75294 0.76772 0.77066 0.77633 Alpha virt. eigenvalues -- 0.78845 0.79572 0.79804 0.80185 0.80359 Alpha virt. eigenvalues -- 0.80969 0.81544 0.82700 0.83547 0.83949 Alpha virt. eigenvalues -- 0.84728 0.85739 0.86096 0.86147 0.86648 Alpha virt. eigenvalues -- 0.87042 0.87947 0.88201 0.89494 0.89526 Alpha virt. eigenvalues -- 0.90179 0.90495 0.90806 0.91071 0.92354 Alpha virt. eigenvalues -- 0.92789 0.93227 0.93736 0.94248 0.95178 Alpha virt. eigenvalues -- 0.95375 0.96066 0.96386 0.97515 0.98092 Alpha virt. eigenvalues -- 0.98440 0.99130 0.99988 1.00360 1.00956 Alpha virt. eigenvalues -- 1.01215 1.01687 1.02192 1.03352 1.03509 Alpha virt. eigenvalues -- 1.04085 1.05309 1.05998 1.06823 1.07421 Alpha virt. eigenvalues -- 1.08025 1.08469 1.09135 1.10158 1.10802 Alpha virt. eigenvalues -- 1.11044 1.11230 1.11666 1.12253 1.13135 Alpha virt. eigenvalues -- 1.13667 1.14602 1.15089 1.15991 1.16808 Alpha virt. eigenvalues -- 1.16952 1.17933 1.18464 1.19504 1.19785 Alpha virt. eigenvalues -- 1.21141 1.22416 1.23023 1.23727 1.24056 Alpha virt. eigenvalues -- 1.24557 1.25373 1.25982 1.26306 1.26890 Alpha virt. eigenvalues -- 1.28190 1.28798 1.29602 1.30719 1.31552 Alpha virt. eigenvalues -- 1.32220 1.33351 1.33892 1.34218 1.34711 Alpha virt. eigenvalues -- 1.35648 1.36043 1.37366 1.37564 1.38463 Alpha virt. eigenvalues -- 1.38949 1.40102 1.40399 1.40915 1.42025 Alpha virt. eigenvalues -- 1.42514 1.44156 1.44355 1.45333 1.45880 Alpha virt. eigenvalues -- 1.46545 1.46954 1.47218 1.47919 1.48402 Alpha virt. eigenvalues -- 1.50319 1.50825 1.51671 1.52215 1.53782 Alpha virt. eigenvalues -- 1.53966 1.54067 1.55524 1.55697 1.56933 Alpha virt. eigenvalues -- 1.57285 1.58188 1.58472 1.59355 1.60170 Alpha virt. eigenvalues -- 1.60780 1.61291 1.61428 1.62354 1.63374 Alpha virt. eigenvalues -- 1.63656 1.64320 1.65297 1.66009 1.66271 Alpha virt. eigenvalues -- 1.67301 1.67401 1.68611 1.68940 1.69340 Alpha virt. eigenvalues -- 1.70069 1.71018 1.71276 1.72018 1.73283 Alpha virt. eigenvalues -- 1.74395 1.74796 1.75078 1.76206 1.76536 Alpha virt. eigenvalues -- 1.77494 1.78194 1.79097 1.79594 1.79855 Alpha virt. eigenvalues -- 1.80720 1.81960 1.82611 1.82976 1.84784 Alpha virt. eigenvalues -- 1.84930 1.84965 1.86453 1.87418 1.87759 Alpha virt. eigenvalues -- 1.88884 1.90185 1.90458 1.91477 1.92800 Alpha virt. eigenvalues -- 1.93139 1.94053 1.95506 1.96219 1.96947 Alpha virt. eigenvalues -- 1.98168 1.98546 1.99608 2.00097 2.01303 Alpha virt. eigenvalues -- 2.01872 2.03020 2.03267 2.03716 2.04812 Alpha virt. eigenvalues -- 2.06496 2.08281 2.08777 2.09761 2.10646 Alpha virt. eigenvalues -- 2.11321 2.11820 2.12204 2.13498 2.14833 Alpha virt. eigenvalues -- 2.15981 2.16959 2.18321 2.19283 2.20131 Alpha virt. eigenvalues -- 2.21166 2.21510 2.21753 2.22537 2.24067 Alpha virt. eigenvalues -- 2.25426 2.25938 2.27392 2.28035 2.29272 Alpha virt. eigenvalues -- 2.29898 2.30360 2.32223 2.33203 2.33651 Alpha virt. eigenvalues -- 2.34477 2.36664 2.36775 2.38165 2.38347 Alpha virt. eigenvalues -- 2.39620 2.40923 2.42307 2.44478 2.46543 Alpha virt. eigenvalues -- 2.49499 2.50915 2.52494 2.53554 2.54397 Alpha virt. eigenvalues -- 2.57056 2.59311 2.59799 2.61291 2.61791 Alpha virt. eigenvalues -- 2.64431 2.65901 2.66883 2.67916 2.69808 Alpha virt. eigenvalues -- 2.71659 2.73848 2.77297 2.78089 2.79973 Alpha virt. eigenvalues -- 2.81047 2.81517 2.85955 2.87481 2.90265 Alpha virt. eigenvalues -- 2.91936 2.93625 2.94927 2.96298 2.97582 Alpha virt. eigenvalues -- 2.99838 3.00899 3.03347 3.06171 3.08021 Alpha virt. eigenvalues -- 3.10112 3.14326 3.15408 3.16511 3.21194 Alpha virt. eigenvalues -- 3.22525 3.23722 3.25802 3.27492 3.29203 Alpha virt. eigenvalues -- 3.30768 3.31907 3.33740 3.34322 3.35015 Alpha virt. eigenvalues -- 3.37530 3.38168 3.41716 3.42242 3.44345 Alpha virt. eigenvalues -- 3.45552 3.46232 3.46739 3.47746 3.49545 Alpha virt. eigenvalues -- 3.50127 3.50871 3.51684 3.53906 3.54424 Alpha virt. eigenvalues -- 3.54878 3.56493 3.56554 3.58431 3.59559 Alpha virt. eigenvalues -- 3.59957 3.60419 3.61941 3.62674 3.63558 Alpha virt. eigenvalues -- 3.65026 3.65985 3.66465 3.66923 3.67514 Alpha virt. eigenvalues -- 3.69237 3.69975 3.71522 3.72344 3.73608 Alpha virt. eigenvalues -- 3.74071 3.74982 3.76830 3.78954 3.79479 Alpha virt. eigenvalues -- 3.80014 3.82110 3.83069 3.83286 3.84774 Alpha virt. eigenvalues -- 3.86138 3.86620 3.88529 3.89382 3.90041 Alpha virt. eigenvalues -- 3.90998 3.91148 3.93444 3.93910 3.94981 Alpha virt. eigenvalues -- 3.95695 3.97464 3.98902 4.00601 4.01657 Alpha virt. eigenvalues -- 4.02078 4.04047 4.04226 4.05038 4.06323 Alpha virt. eigenvalues -- 4.07604 4.08534 4.09172 4.11077 4.12695 Alpha virt. eigenvalues -- 4.13650 4.15119 4.15465 4.17047 4.18903 Alpha virt. eigenvalues -- 4.20564 4.21737 4.22595 4.24444 4.24949 Alpha virt. eigenvalues -- 4.27561 4.28065 4.30003 4.31854 4.35264 Alpha virt. eigenvalues -- 4.36294 4.36982 4.38421 4.39520 4.42036 Alpha virt. eigenvalues -- 4.42368 4.45470 4.47186 4.47402 4.47494 Alpha virt. eigenvalues -- 4.48834 4.49611 4.50296 4.52311 4.53882 Alpha virt. eigenvalues -- 4.54946 4.56751 4.57485 4.57981 4.58641 Alpha virt. eigenvalues -- 4.60650 4.61401 4.62048 4.64998 4.65535 Alpha virt. eigenvalues -- 4.67198 4.67602 4.68566 4.71067 4.71462 Alpha virt. eigenvalues -- 4.74307 4.74948 4.76813 4.79084 4.79670 Alpha virt. eigenvalues -- 4.80255 4.81855 4.83264 4.84007 4.85092 Alpha virt. eigenvalues -- 4.87028 4.88776 4.89142 4.90431 4.91089 Alpha virt. eigenvalues -- 4.93266 4.94409 4.97914 4.99473 4.99985 Alpha virt. eigenvalues -- 5.02100 5.03203 5.03970 5.05737 5.07002 Alpha virt. eigenvalues -- 5.09138 5.10216 5.11813 5.13532 5.14163 Alpha virt. eigenvalues -- 5.17420 5.17720 5.18482 5.20361 5.21765 Alpha virt. eigenvalues -- 5.22643 5.24892 5.25112 5.26982 5.28489 Alpha virt. eigenvalues -- 5.28926 5.31212 5.31567 5.33722 5.35668 Alpha virt. eigenvalues -- 5.37044 5.37845 5.39921 5.43108 5.44783 Alpha virt. eigenvalues -- 5.46126 5.48124 5.49194 5.51085 5.51300 Alpha virt. eigenvalues -- 5.53547 5.56635 5.58120 5.59790 5.60826 Alpha virt. eigenvalues -- 5.61835 5.66248 5.69401 5.76577 5.79260 Alpha virt. eigenvalues -- 5.82034 5.82420 5.84777 5.85569 5.87989 Alpha virt. eigenvalues -- 5.90253 5.92032 5.93355 5.94928 5.96345 Alpha virt. eigenvalues -- 5.99452 6.01089 6.02996 6.05485 6.08164 Alpha virt. eigenvalues -- 6.09082 6.10137 6.25568 6.27717 6.31792 Alpha virt. eigenvalues -- 6.35339 6.37628 6.40923 6.46804 6.52914 Alpha virt. eigenvalues -- 6.53992 6.55656 6.57807 6.58414 6.61996 Alpha virt. eigenvalues -- 6.65022 6.66358 6.66925 6.68803 6.69708 Alpha virt. eigenvalues -- 6.72083 6.72903 6.77110 6.81455 6.83416 Alpha virt. eigenvalues -- 6.85690 6.90508 6.97454 6.99611 7.03417 Alpha virt. eigenvalues -- 7.05042 7.13077 7.15969 7.17756 7.18267 Alpha virt. eigenvalues -- 7.23086 7.31652 7.32816 7.39319 7.49085 Alpha virt. eigenvalues -- 7.50003 7.59915 7.81337 7.88155 7.97327 Alpha virt. eigenvalues -- 8.23736 8.37037 13.50039 15.36559 16.31884 Alpha virt. eigenvalues -- 17.34457 17.43705 17.63165 17.91897 18.54499 Alpha virt. eigenvalues -- 19.67935 Beta occ. eigenvalues -- -19.35341 -19.30102 -19.26320 -10.36722 -10.35366 Beta occ. eigenvalues -- -10.29695 -10.28927 -10.28673 -10.28448 -1.25451 Beta occ. eigenvalues -- -1.13176 -0.96436 -0.88640 -0.84840 -0.79969 Beta occ. eigenvalues -- -0.79753 -0.71813 -0.65890 -0.59568 -0.58132 Beta occ. eigenvalues -- -0.57898 -0.55593 -0.53968 -0.52418 -0.50767 Beta occ. eigenvalues -- -0.50011 -0.48070 -0.47603 -0.46798 -0.46635 Beta occ. eigenvalues -- -0.45368 -0.42713 -0.42567 -0.41171 -0.37148 Beta occ. eigenvalues -- -0.34117 Beta virt. eigenvalues -- -0.02821 0.02655 0.03529 0.03571 0.04355 Beta virt. eigenvalues -- 0.04950 0.05229 0.05767 0.05998 0.06911 Beta virt. eigenvalues -- 0.07449 0.07744 0.08124 0.09395 0.09946 Beta virt. eigenvalues -- 0.10530 0.11136 0.11409 0.11681 0.11991 Beta virt. eigenvalues -- 0.12645 0.12824 0.13373 0.13682 0.14133 Beta virt. eigenvalues -- 0.14365 0.14755 0.15061 0.15455 0.15650 Beta virt. eigenvalues -- 0.16821 0.16883 0.17496 0.18135 0.18261 Beta virt. eigenvalues -- 0.18935 0.19517 0.19849 0.20568 0.21423 Beta virt. eigenvalues -- 0.21640 0.22276 0.22677 0.22854 0.23509 Beta virt. eigenvalues -- 0.23761 0.24258 0.25016 0.25686 0.26121 Beta virt. eigenvalues -- 0.26517 0.26884 0.27260 0.27654 0.28617 Beta virt. eigenvalues -- 0.28832 0.29106 0.29481 0.29908 0.30042 Beta virt. eigenvalues -- 0.30889 0.31408 0.31694 0.32223 0.32516 Beta virt. eigenvalues -- 0.33237 0.33598 0.34129 0.34473 0.34689 Beta virt. eigenvalues -- 0.35274 0.35616 0.36366 0.36462 0.37054 Beta virt. eigenvalues -- 0.37647 0.38082 0.38391 0.39178 0.39603 Beta virt. eigenvalues -- 0.40043 0.40257 0.40747 0.41125 0.41549 Beta virt. eigenvalues -- 0.42135 0.42869 0.43008 0.43254 0.43387 Beta virt. eigenvalues -- 0.43854 0.44417 0.45026 0.45290 0.45976 Beta virt. eigenvalues -- 0.46254 0.46875 0.47074 0.47782 0.47877 Beta virt. eigenvalues -- 0.48751 0.49254 0.49586 0.50127 0.50699 Beta virt. eigenvalues -- 0.50911 0.51540 0.51968 0.52304 0.52792 Beta virt. eigenvalues -- 0.53425 0.53818 0.54209 0.54595 0.55333 Beta virt. eigenvalues -- 0.55547 0.56564 0.57120 0.57267 0.58147 Beta virt. eigenvalues -- 0.58806 0.59098 0.59870 0.60517 0.60684 Beta virt. eigenvalues -- 0.61369 0.62254 0.62813 0.63517 0.63692 Beta virt. eigenvalues -- 0.64357 0.65070 0.65373 0.67112 0.67428 Beta virt. eigenvalues -- 0.68368 0.68809 0.69391 0.70105 0.70793 Beta virt. eigenvalues -- 0.70878 0.71917 0.72516 0.73077 0.73347 Beta virt. eigenvalues -- 0.74023 0.74710 0.75316 0.76955 0.77098 Beta virt. eigenvalues -- 0.77658 0.78985 0.79612 0.79818 0.80249 Beta virt. eigenvalues -- 0.80591 0.81040 0.81667 0.82787 0.83559 Beta virt. eigenvalues -- 0.83999 0.84799 0.85820 0.86179 0.86299 Beta virt. eigenvalues -- 0.86733 0.87149 0.87970 0.88256 0.89533 Beta virt. eigenvalues -- 0.89589 0.90199 0.90514 0.90894 0.91105 Beta virt. eigenvalues -- 0.92389 0.93017 0.93287 0.93778 0.94294 Beta virt. eigenvalues -- 0.95304 0.95495 0.96108 0.96537 0.97573 Beta virt. eigenvalues -- 0.98229 0.98522 0.99168 1.00116 1.00455 Beta virt. eigenvalues -- 1.00963 1.01346 1.01740 1.02238 1.03491 Beta virt. eigenvalues -- 1.03620 1.04211 1.05370 1.06033 1.06871 Beta virt. eigenvalues -- 1.07497 1.08070 1.08524 1.09153 1.10248 Beta virt. eigenvalues -- 1.10807 1.11070 1.11264 1.11694 1.12315 Beta virt. eigenvalues -- 1.13166 1.13734 1.14640 1.15140 1.16090 Beta virt. eigenvalues -- 1.16832 1.16992 1.17966 1.18474 1.19522 Beta virt. eigenvalues -- 1.19804 1.21211 1.22424 1.23100 1.23796 Beta virt. eigenvalues -- 1.24083 1.24585 1.25405 1.25999 1.26335 Beta virt. eigenvalues -- 1.26999 1.28210 1.28826 1.29691 1.30796 Beta virt. eigenvalues -- 1.31651 1.32295 1.33374 1.33917 1.34293 Beta virt. eigenvalues -- 1.34751 1.35695 1.36084 1.37427 1.37587 Beta virt. eigenvalues -- 1.38484 1.39034 1.40193 1.40523 1.41020 Beta virt. eigenvalues -- 1.42063 1.42579 1.44191 1.44558 1.45481 Beta virt. eigenvalues -- 1.46229 1.46586 1.47010 1.47264 1.48106 Beta virt. eigenvalues -- 1.48489 1.50429 1.50927 1.51705 1.52293 Beta virt. eigenvalues -- 1.53856 1.53974 1.54181 1.55607 1.55732 Beta virt. eigenvalues -- 1.56981 1.57369 1.58207 1.58487 1.59393 Beta virt. eigenvalues -- 1.60249 1.60829 1.61346 1.61479 1.62436 Beta virt. eigenvalues -- 1.63435 1.63712 1.64390 1.65440 1.66027 Beta virt. eigenvalues -- 1.66343 1.67315 1.67458 1.68634 1.69001 Beta virt. eigenvalues -- 1.69441 1.70109 1.71053 1.71369 1.72046 Beta virt. eigenvalues -- 1.73316 1.74442 1.74930 1.75215 1.76287 Beta virt. eigenvalues -- 1.76601 1.77545 1.78307 1.79169 1.79666 Beta virt. eigenvalues -- 1.79953 1.80791 1.82030 1.82684 1.83056 Beta virt. eigenvalues -- 1.84815 1.84978 1.85050 1.86482 1.87498 Beta virt. eigenvalues -- 1.87899 1.88985 1.90244 1.90488 1.91580 Beta virt. eigenvalues -- 1.92885 1.93229 1.94148 1.95731 1.96450 Beta virt. eigenvalues -- 1.97056 1.98230 1.98590 1.99783 2.00191 Beta virt. eigenvalues -- 2.01494 2.01991 2.03239 2.03363 2.03863 Beta virt. eigenvalues -- 2.04954 2.06938 2.08432 2.08937 2.09945 Beta virt. eigenvalues -- 2.10955 2.11534 2.12052 2.12467 2.13581 Beta virt. eigenvalues -- 2.15420 2.16141 2.17154 2.18398 2.19639 Beta virt. eigenvalues -- 2.20279 2.21612 2.21940 2.22668 2.22715 Beta virt. eigenvalues -- 2.24445 2.25622 2.26136 2.27829 2.28164 Beta virt. eigenvalues -- 2.29838 2.30325 2.30616 2.32547 2.33766 Beta virt. eigenvalues -- 2.33823 2.34707 2.36830 2.36890 2.38331 Beta virt. eigenvalues -- 2.38760 2.39805 2.41171 2.42580 2.44827 Beta virt. eigenvalues -- 2.46645 2.49674 2.51252 2.52573 2.53778 Beta virt. eigenvalues -- 2.54587 2.57323 2.59594 2.60077 2.61709 Beta virt. eigenvalues -- 2.62324 2.64762 2.66103 2.67361 2.68049 Beta virt. eigenvalues -- 2.70059 2.71785 2.74261 2.77433 2.78305 Beta virt. eigenvalues -- 2.80148 2.81243 2.81676 2.86324 2.87652 Beta virt. eigenvalues -- 2.90601 2.92120 2.93756 2.95079 2.96557 Beta virt. eigenvalues -- 2.97632 2.99948 3.01040 3.03701 3.06475 Beta virt. eigenvalues -- 3.08278 3.10281 3.14453 3.15915 3.16724 Beta virt. eigenvalues -- 3.21372 3.22561 3.24389 3.25913 3.27600 Beta virt. eigenvalues -- 3.29751 3.31281 3.32058 3.33949 3.34526 Beta virt. eigenvalues -- 3.35093 3.37695 3.38342 3.41834 3.42377 Beta virt. eigenvalues -- 3.44427 3.45603 3.46290 3.46920 3.47823 Beta virt. eigenvalues -- 3.49780 3.50214 3.50989 3.51774 3.53975 Beta virt. eigenvalues -- 3.54506 3.54925 3.56567 3.56603 3.58456 Beta virt. eigenvalues -- 3.59605 3.60021 3.60447 3.61963 3.62744 Beta virt. eigenvalues -- 3.63609 3.65067 3.66054 3.66538 3.67014 Beta virt. eigenvalues -- 3.67581 3.69309 3.70010 3.71537 3.72390 Beta virt. eigenvalues -- 3.73645 3.74133 3.75029 3.76887 3.79009 Beta virt. eigenvalues -- 3.79530 3.80040 3.82148 3.83118 3.83321 Beta virt. eigenvalues -- 3.84821 3.86173 3.86672 3.88579 3.89427 Beta virt. eigenvalues -- 3.90062 3.91032 3.91191 3.93492 3.93962 Beta virt. eigenvalues -- 3.94997 3.95749 3.97530 3.98980 4.00668 Beta virt. eigenvalues -- 4.01687 4.02196 4.04057 4.04269 4.05076 Beta virt. eigenvalues -- 4.06390 4.07649 4.08588 4.09289 4.11218 Beta virt. eigenvalues -- 4.12830 4.13754 4.15196 4.15591 4.17238 Beta virt. eigenvalues -- 4.18970 4.20621 4.21830 4.22695 4.24471 Beta virt. eigenvalues -- 4.24995 4.27702 4.28220 4.30044 4.31935 Beta virt. eigenvalues -- 4.35408 4.36374 4.37005 4.38607 4.39591 Beta virt. eigenvalues -- 4.42069 4.42428 4.45804 4.47390 4.47504 Beta virt. eigenvalues -- 4.47661 4.48950 4.49699 4.50324 4.52387 Beta virt. eigenvalues -- 4.54269 4.55316 4.56849 4.57555 4.58823 Beta virt. eigenvalues -- 4.58936 4.61153 4.61677 4.62204 4.65255 Beta virt. eigenvalues -- 4.66221 4.67484 4.67727 4.68602 4.71294 Beta virt. eigenvalues -- 4.72323 4.74430 4.75021 4.76989 4.79281 Beta virt. eigenvalues -- 4.79876 4.80323 4.81950 4.83361 4.84549 Beta virt. eigenvalues -- 4.85407 4.87152 4.88840 4.89333 4.90688 Beta virt. eigenvalues -- 4.91164 4.93711 4.94415 4.98022 4.99648 Beta virt. eigenvalues -- 5.00114 5.02150 5.03277 5.04012 5.05810 Beta virt. eigenvalues -- 5.07074 5.09232 5.10274 5.11996 5.13563 Beta virt. eigenvalues -- 5.14290 5.17455 5.17822 5.18553 5.20382 Beta virt. eigenvalues -- 5.21824 5.22675 5.24951 5.25188 5.27101 Beta virt. eigenvalues -- 5.28572 5.28991 5.31263 5.31623 5.33735 Beta virt. eigenvalues -- 5.35689 5.37056 5.37870 5.39965 5.43143 Beta virt. eigenvalues -- 5.44858 5.46160 5.48155 5.49255 5.51119 Beta virt. eigenvalues -- 5.51385 5.53616 5.56691 5.58205 5.59825 Beta virt. eigenvalues -- 5.60936 5.61932 5.66281 5.69449 5.77412 Beta virt. eigenvalues -- 5.79295 5.82255 5.82468 5.85167 5.85607 Beta virt. eigenvalues -- 5.88039 5.90295 5.92162 5.93528 5.95116 Beta virt. eigenvalues -- 5.96792 5.99529 6.01545 6.03098 6.07568 Beta virt. eigenvalues -- 6.08495 6.09750 6.10809 6.26688 6.31230 Beta virt. eigenvalues -- 6.34602 6.37135 6.39270 6.41141 6.46936 Beta virt. eigenvalues -- 6.53960 6.54641 6.56315 6.58185 6.60810 Beta virt. eigenvalues -- 6.62446 6.66523 6.67168 6.68347 6.69065 Beta virt. eigenvalues -- 6.70291 6.72803 6.74465 6.77366 6.83928 Beta virt. eigenvalues -- 6.86938 6.89948 6.92131 6.98894 7.02571 Beta virt. eigenvalues -- 7.03749 7.07175 7.13124 7.18155 7.19369 Beta virt. eigenvalues -- 7.20223 7.24239 7.31690 7.35694 7.40908 Beta virt. eigenvalues -- 7.50018 7.52229 7.59951 7.82498 7.88163 Beta virt. eigenvalues -- 7.98547 8.23741 8.38033 13.52888 15.37951 Beta virt. eigenvalues -- 16.31890 17.34461 17.43699 17.63183 17.91908 Beta virt. eigenvalues -- 18.54516 19.67957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.437321 0.485016 0.020430 -0.034280 -0.080867 -0.028050 2 C 0.485016 6.847968 0.512704 0.299345 -0.569590 -0.167682 3 H 0.020430 0.512704 0.424972 -0.029650 -0.072123 -0.094653 4 H -0.034280 0.299345 -0.029650 0.395187 -0.050254 0.043020 5 C -0.080867 -0.569590 -0.072123 -0.050254 7.392315 -0.796994 6 C -0.028050 -0.167682 -0.094653 0.043020 -0.796994 6.798744 7 H -0.002797 0.001376 -0.001522 0.005385 -0.164097 0.428314 8 H -0.010256 -0.096310 -0.040925 0.020845 -0.215881 0.482950 9 C 0.004217 -0.013555 0.010993 -0.019523 0.185253 -0.134159 10 H -0.000350 -0.009833 0.000286 0.002358 0.066477 -0.090164 11 C 0.001203 0.005074 0.000778 -0.003462 0.002865 0.042185 12 H 0.000184 -0.000033 0.000085 -0.000510 0.014603 -0.037237 13 H -0.000038 0.001466 0.000183 0.000089 -0.006683 0.011167 14 H 0.000250 0.003097 0.000673 -0.000522 0.001184 -0.009046 15 C -0.021684 0.011969 0.020459 -0.011440 -0.623524 -0.060490 16 H -0.023654 -0.028079 -0.006168 0.008202 -0.202619 0.042257 17 H -0.001730 -0.027933 -0.001604 0.002159 0.070578 0.009071 18 H 0.003001 0.025355 0.003530 -0.003738 -0.055687 -0.065263 19 O 0.035213 0.025270 0.024465 -0.003358 -0.479330 0.157077 20 O -0.004900 0.002856 -0.005642 0.000274 -0.163829 0.080075 21 O -0.004589 -0.012935 -0.007289 0.029843 -0.079924 0.041857 22 H 0.001573 0.005222 0.002821 -0.008403 0.024554 0.025838 7 8 9 10 11 12 1 H -0.002797 -0.010256 0.004217 -0.000350 0.001203 0.000184 2 C 0.001376 -0.096310 -0.013555 -0.009833 0.005074 -0.000033 3 H -0.001522 -0.040925 0.010993 0.000286 0.000778 0.000085 4 H 0.005385 0.020845 -0.019523 0.002358 -0.003462 -0.000510 5 C -0.164097 -0.215881 0.185253 0.066477 0.002865 0.014603 6 C 0.428314 0.482950 -0.134159 -0.090164 0.042185 -0.037237 7 H 0.588856 -0.014982 -0.030425 0.021873 0.000520 -0.016725 8 H -0.014982 0.652069 -0.039640 0.009104 -0.054290 -0.014492 9 C -0.030425 -0.039640 5.568245 0.418502 -0.294639 0.005758 10 H 0.021873 0.009104 0.418502 0.521889 -0.149510 -0.010528 11 C 0.000520 -0.054290 -0.294639 -0.149510 6.396222 0.418641 12 H -0.016725 -0.014492 0.005758 -0.010528 0.418641 0.359099 13 H -0.000069 -0.000252 -0.044879 -0.012283 0.449359 -0.005092 14 H 0.001652 -0.020359 -0.047629 -0.003093 0.407706 0.008453 15 C -0.061569 -0.016821 0.006883 -0.027451 -0.003674 0.005102 16 H 0.002901 0.004795 -0.003956 0.004811 -0.001115 -0.000368 17 H -0.001610 0.009141 -0.013120 -0.020542 -0.000241 0.000292 18 H -0.025128 -0.008124 0.012712 -0.004268 0.002009 0.002060 19 O 0.021807 0.030122 -0.013145 -0.002820 -0.002430 -0.000580 20 O -0.034871 -0.002470 -0.012439 -0.002048 0.004799 0.000017 21 O -0.000991 0.008963 -0.214430 -0.036864 0.007873 -0.000859 22 H -0.001880 -0.018949 -0.025973 -0.019396 0.038556 0.001781 13 14 15 16 17 18 1 H -0.000038 0.000250 -0.021684 -0.023654 -0.001730 0.003001 2 C 0.001466 0.003097 0.011969 -0.028079 -0.027933 0.025355 3 H 0.000183 0.000673 0.020459 -0.006168 -0.001604 0.003530 4 H 0.000089 -0.000522 -0.011440 0.008202 0.002159 -0.003738 5 C -0.006683 0.001184 -0.623524 -0.202619 0.070578 -0.055687 6 C 0.011167 -0.009046 -0.060490 0.042257 0.009071 -0.065263 7 H -0.000069 0.001652 -0.061569 0.002901 -0.001610 -0.025128 8 H -0.000252 -0.020359 -0.016821 0.004795 0.009141 -0.008124 9 C -0.044879 -0.047629 0.006883 -0.003956 -0.013120 0.012712 10 H -0.012283 -0.003093 -0.027451 0.004811 -0.020542 -0.004268 11 C 0.449359 0.407706 -0.003674 -0.001115 -0.000241 0.002009 12 H -0.005092 0.008453 0.005102 -0.000368 0.000292 0.002060 13 H 0.383622 -0.005760 0.001064 0.000165 -0.000148 -0.000242 14 H -0.005760 0.371732 -0.001285 -0.000126 -0.000778 0.000061 15 C 0.001064 -0.001285 6.714838 0.553637 0.295913 0.416154 16 H 0.000165 -0.000126 0.553637 0.519757 -0.030615 -0.016104 17 H -0.000148 -0.000778 0.295913 -0.030615 0.396713 -0.015816 18 H -0.000242 0.000061 0.416154 -0.016104 -0.015816 0.377791 19 O 0.000009 -0.000470 0.072554 0.002903 -0.004696 0.011792 20 O 0.000495 0.000688 0.041046 0.002997 -0.002548 0.013521 21 O -0.023627 0.014584 0.004053 0.003095 0.003800 -0.000463 22 H 0.007745 0.009859 0.001817 -0.000450 0.000230 0.000708 19 20 21 22 1 H 0.035213 -0.004900 -0.004589 0.001573 2 C 0.025270 0.002856 -0.012935 0.005222 3 H 0.024465 -0.005642 -0.007289 0.002821 4 H -0.003358 0.000274 0.029843 -0.008403 5 C -0.479330 -0.163829 -0.079924 0.024554 6 C 0.157077 0.080075 0.041857 0.025838 7 H 0.021807 -0.034871 -0.000991 -0.001880 8 H 0.030122 -0.002470 0.008963 -0.018949 9 C -0.013145 -0.012439 -0.214430 -0.025973 10 H -0.002820 -0.002048 -0.036864 -0.019396 11 C -0.002430 0.004799 0.007873 0.038556 12 H -0.000580 0.000017 -0.000859 0.001781 13 H 0.000009 0.000495 -0.023627 0.007745 14 H -0.000470 0.000688 0.014584 0.009859 15 C 0.072554 0.041046 0.004053 0.001817 16 H 0.002903 0.002997 0.003095 -0.000450 17 H -0.004696 -0.002548 0.003800 0.000230 18 H 0.011792 0.013521 -0.000463 0.000708 19 O 8.693753 -0.247530 0.003920 -0.000330 20 O -0.247530 8.736257 0.000762 0.000115 21 O 0.003920 0.000762 8.801837 0.165264 22 H -0.000330 0.000115 0.165264 0.681113 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002226 0.003450 -0.005755 0.002982 -0.007239 0.004608 2 C 0.003450 0.010219 -0.002577 -0.001158 0.001136 0.000737 3 H -0.005755 -0.002577 0.002319 0.004001 0.001497 -0.003610 4 H 0.002982 -0.001158 0.004001 -0.005805 0.002536 -0.005508 5 C -0.007239 0.001136 0.001497 0.002536 -0.085450 0.030590 6 C 0.004608 0.000737 -0.003610 -0.005508 0.030590 0.040054 7 H -0.000474 -0.002504 0.001836 -0.000414 0.008717 -0.051692 8 H -0.000716 -0.001841 0.002808 -0.000293 0.005868 -0.034682 9 C -0.001797 -0.003192 0.000810 0.001974 -0.010233 0.003234 10 H -0.000118 -0.000504 -0.000012 0.000031 0.000524 0.002834 11 C 0.000207 0.000864 -0.000449 -0.000202 -0.000575 0.010334 12 H 0.000028 0.000339 -0.000048 0.000032 -0.000614 0.002266 13 H 0.000002 -0.000037 -0.000006 -0.000028 -0.000278 0.001282 14 H 0.000001 -0.000078 -0.000043 -0.000029 0.000394 0.001047 15 C 0.000652 -0.003612 -0.001434 0.001570 0.019647 0.026308 16 H 0.002104 0.001976 -0.000581 -0.000216 -0.007227 0.007468 17 H -0.001829 -0.002164 0.001054 -0.000648 0.006462 -0.017508 18 H 0.000474 0.001422 -0.000327 0.000263 -0.002927 0.009237 19 O 0.002039 0.006441 0.000758 0.000929 -0.000183 -0.034103 20 O -0.000310 -0.000128 -0.000212 -0.000007 0.034443 0.011763 21 O 0.000429 0.000088 -0.000579 -0.000731 -0.000704 0.002892 22 H -0.000105 -0.000372 0.000064 0.000462 0.000242 -0.000533 7 8 9 10 11 12 1 H -0.000474 -0.000716 -0.001797 -0.000118 0.000207 0.000028 2 C -0.002504 -0.001841 -0.003192 -0.000504 0.000864 0.000339 3 H 0.001836 0.002808 0.000810 -0.000012 -0.000449 -0.000048 4 H -0.000414 -0.000293 0.001974 0.000031 -0.000202 0.000032 5 C 0.008717 0.005868 -0.010233 0.000524 -0.000575 -0.000614 6 C -0.051692 -0.034682 0.003234 0.002834 0.010334 0.002266 7 H 0.024526 0.011950 0.019804 -0.001557 -0.009809 0.000182 8 H 0.011950 0.011603 0.013835 0.000075 -0.005776 0.000297 9 C 0.019804 0.013835 -0.000513 -0.001752 -0.007641 -0.001821 10 H -0.001557 0.000075 -0.001752 0.002487 0.000430 -0.000362 11 C -0.009809 -0.005776 -0.007641 0.000430 0.008073 -0.000264 12 H 0.000182 0.000297 -0.001821 -0.000362 -0.000264 0.000497 13 H -0.000815 -0.000457 -0.002633 0.000043 0.001191 -0.001034 14 H -0.002423 -0.002078 -0.002292 0.000116 0.002412 0.000231 15 C 0.003282 0.001950 -0.011942 -0.001575 0.001123 0.000149 16 H -0.001546 -0.000181 -0.003212 -0.000173 0.000443 0.000050 17 H 0.003262 0.000174 0.009157 -0.000496 -0.001292 -0.000106 18 H -0.002975 -0.000542 -0.004786 -0.000435 0.001021 0.000211 19 O 0.011186 0.009067 0.005800 -0.000221 -0.002122 -0.000046 20 O -0.015564 -0.008610 -0.002783 0.000358 0.001554 0.000111 21 O -0.002071 -0.001695 -0.001923 0.000271 0.001545 -0.000076 22 H 0.000597 0.000842 0.000464 0.000047 -0.000854 -0.000038 13 14 15 16 17 18 1 H 0.000002 0.000001 0.000652 0.002104 -0.001829 0.000474 2 C -0.000037 -0.000078 -0.003612 0.001976 -0.002164 0.001422 3 H -0.000006 -0.000043 -0.001434 -0.000581 0.001054 -0.000327 4 H -0.000028 -0.000029 0.001570 -0.000216 -0.000648 0.000263 5 C -0.000278 0.000394 0.019647 -0.007227 0.006462 -0.002927 6 C 0.001282 0.001047 0.026308 0.007468 -0.017508 0.009237 7 H -0.000815 -0.002423 0.003282 -0.001546 0.003262 -0.002975 8 H -0.000457 -0.002078 0.001950 -0.000181 0.000174 -0.000542 9 C -0.002633 -0.002292 -0.011942 -0.003212 0.009157 -0.004786 10 H 0.000043 0.000116 -0.001575 -0.000173 -0.000496 -0.000435 11 C 0.001191 0.002412 0.001123 0.000443 -0.001292 0.001021 12 H -0.001034 0.000231 0.000149 0.000050 -0.000106 0.000211 13 H 0.001885 0.000584 0.000024 0.000034 -0.000106 0.000091 14 H 0.000584 0.001732 -0.000081 0.000007 -0.000029 0.000059 15 C 0.000024 -0.000081 -0.018140 -0.003683 0.005819 -0.003532 16 H 0.000034 0.000007 -0.003683 0.006958 -0.006874 0.002322 17 H -0.000106 -0.000029 0.005819 -0.006874 0.007916 -0.002601 18 H 0.000091 0.000059 -0.003532 0.002322 -0.002601 0.003365 19 O -0.000111 -0.000267 -0.009172 0.005432 -0.003382 0.004124 20 O 0.000051 0.000237 -0.008616 -0.006638 0.003655 -0.007444 21 O 0.000709 0.000624 0.000768 0.000245 -0.000820 0.000258 22 H -0.000285 -0.000271 -0.000233 -0.000015 0.000137 -0.000064 19 20 21 22 1 H 0.002039 -0.000310 0.000429 -0.000105 2 C 0.006441 -0.000128 0.000088 -0.000372 3 H 0.000758 -0.000212 -0.000579 0.000064 4 H 0.000929 -0.000007 -0.000731 0.000462 5 C -0.000183 0.034443 -0.000704 0.000242 6 C -0.034103 0.011763 0.002892 -0.000533 7 H 0.011186 -0.015564 -0.002071 0.000597 8 H 0.009067 -0.008610 -0.001695 0.000842 9 C 0.005800 -0.002783 -0.001923 0.000464 10 H -0.000221 0.000358 0.000271 0.000047 11 C -0.002122 0.001554 0.001545 -0.000854 12 H -0.000046 0.000111 -0.000076 -0.000038 13 H -0.000111 0.000051 0.000709 -0.000285 14 H -0.000267 0.000237 0.000624 -0.000271 15 C -0.009172 -0.008616 0.000768 -0.000233 16 H 0.005432 -0.006638 0.000245 -0.000015 17 H -0.003382 0.003655 -0.000820 0.000137 18 H 0.004124 -0.007444 0.000258 -0.000064 19 O 0.464565 -0.165914 -0.000289 0.000085 20 O -0.165914 0.870108 0.000219 -0.000048 21 O -0.000289 0.000219 0.001991 -0.000720 22 H 0.000085 -0.000048 -0.000720 0.000289 Mulliken charges and spin densities: 1 2 1 H 0.224789 0.000859 2 C -1.300770 0.008504 3 H 0.237195 -0.000486 4 H 0.358431 -0.000261 5 C 1.803575 -0.003375 6 C -0.678818 0.007018 7 H 0.283984 -0.006502 8 H 0.335763 0.001599 9 C 0.694952 -0.001444 10 H 0.343850 0.000012 11 C -1.268429 0.000212 12 H 0.270348 -0.000016 13 H 0.243712 0.000106 14 H 0.269130 -0.000146 15 C -1.317552 -0.000729 16 H 0.167737 -0.003307 17 H 0.333486 -0.000219 18 H 0.326137 -0.002786 19 O -0.324196 0.294616 20 O -0.407625 0.706225 21 O -0.703882 0.000428 22 H 0.108184 -0.000308 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.480355 0.008616 5 C 1.803575 -0.003375 6 C -0.059072 0.002115 9 C 1.038802 -0.001432 11 C -0.485239 0.000156 15 C -0.490193 -0.007042 19 O -0.324196 0.294616 20 O -0.407625 0.706225 21 O -0.595698 0.000120 Electronic spatial extent (au): = 1444.2097 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3730 Y= 0.7406 Z= -0.2910 Tot= 2.5029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.6396 YY= -58.5319 ZZ= -53.4215 XY= -7.0998 XZ= -4.7348 YZ= -2.2697 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7752 YY= -0.6676 ZZ= 4.4428 XY= -7.0998 XZ= -4.7348 YZ= -2.2697 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.1734 YYY= -1.1144 ZZZ= -4.0161 XYY= 0.0259 XXY= 6.7247 XXZ= -2.4785 XZZ= 2.2461 YZZ= 1.5187 YYZ= -2.3616 XYZ= -4.3732 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1164.5435 YYYY= -456.4741 ZZZZ= -246.9070 XXXY= -12.6595 XXXZ= -25.7396 YYYX= 9.8970 YYYZ= -5.5360 ZZZX= -0.1364 ZZZY= -1.9971 XXYY= -281.9014 XXZZ= -221.6299 YYZZ= -115.9073 XXYZ= -14.6415 YYXZ= -6.0076 ZZXY= 12.2476 N-N= 5.011334547946D+02 E-N=-2.082210799286D+03 KE= 4.590017251450D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00009 -0.39948 -0.14255 -0.13325 2 C(13) -0.00089 -0.99673 -0.35566 -0.33247 3 H(1) -0.00010 -0.44198 -0.15771 -0.14743 4 H(1) -0.00051 -2.29429 -0.81866 -0.76529 5 C(13) -0.00886 -9.96177 -3.55461 -3.32289 6 C(13) 0.00207 2.32892 0.83101 0.77684 7 H(1) -0.00035 -1.57833 -0.56319 -0.52647 8 H(1) -0.00018 -0.82473 -0.29429 -0.27510 9 C(13) -0.00092 -1.03404 -0.36897 -0.34492 10 H(1) 0.00001 0.03780 0.01349 0.01261 11 C(13) 0.00051 0.57857 0.20645 0.19299 12 H(1) 0.00001 0.02513 0.00897 0.00838 13 H(1) 0.00009 0.41371 0.14762 0.13800 14 H(1) -0.00001 -0.03975 -0.01418 -0.01326 15 C(13) 0.00233 2.61521 0.93317 0.87234 16 H(1) -0.00025 -1.12180 -0.40029 -0.37419 17 H(1) -0.00044 -1.97285 -0.70396 -0.65807 18 H(1) -0.00007 -0.31665 -0.11299 -0.10562 19 O(17) 0.03985 -24.15489 -8.61907 -8.05720 20 O(17) 0.03882 -23.53306 -8.39718 -7.84978 21 O(17) 0.00007 -0.04135 -0.01476 -0.01379 22 H(1) 0.00000 -0.01176 -0.00419 -0.00392 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004298 0.008729 -0.004432 2 Atom -0.001508 0.005656 -0.004148 3 Atom -0.002045 0.004139 -0.002095 4 Atom -0.000249 0.002562 -0.002313 5 Atom 0.004091 0.000881 -0.004973 6 Atom 0.011490 0.003322 -0.014812 7 Atom 0.017542 -0.007508 -0.010035 8 Atom 0.006961 -0.004664 -0.002297 9 Atom 0.003962 -0.001703 -0.002259 10 Atom 0.002461 -0.001578 -0.000883 11 Atom 0.002821 -0.001326 -0.001495 12 Atom 0.002233 -0.000960 -0.001273 13 Atom 0.001343 -0.000687 -0.000655 14 Atom 0.001942 -0.001041 -0.000900 15 Atom -0.009380 -0.006627 0.016007 16 Atom -0.005487 0.001830 0.003658 17 Atom -0.000352 -0.000109 0.000461 18 Atom -0.002836 -0.004147 0.006983 19 Atom 0.008739 -0.462465 0.453726 20 Atom -0.037085 -0.810172 0.847256 21 Atom 0.001325 0.000024 -0.001350 22 Atom 0.001442 -0.000412 -0.001031 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001685 -0.000115 -0.000277 2 Atom 0.005930 -0.001308 -0.000678 3 Atom 0.004489 -0.002518 -0.004490 4 Atom 0.003214 -0.000129 0.000124 5 Atom 0.008187 0.003291 0.003015 6 Atom -0.009136 0.000294 0.000214 7 Atom -0.001574 0.002010 -0.001129 8 Atom 0.001851 -0.005252 -0.000637 9 Atom 0.001457 0.000650 0.000166 10 Atom 0.001020 0.001964 0.000488 11 Atom -0.000423 -0.000004 0.000037 12 Atom -0.000779 0.000383 -0.000121 13 Atom 0.000093 0.000273 0.000034 14 Atom -0.000061 -0.000552 0.000015 15 Atom 0.005039 0.006226 0.003331 16 Atom 0.000637 0.000594 0.008191 17 Atom 0.003187 0.003016 0.002892 18 Atom 0.003019 0.008451 0.004257 19 Atom -0.532780 -0.985470 0.734649 20 Atom -1.021710 -1.837335 1.301118 21 Atom 0.001644 0.000163 0.000151 22 Atom 0.001253 -0.000298 -0.000174 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0046 -2.434 -0.869 -0.812 0.8383 -0.0951 0.5369 1 H(1) Bbb -0.0044 -2.341 -0.835 -0.781 -0.5304 0.0859 0.8434 Bcc 0.0089 4.775 1.704 1.593 0.1263 0.9918 -0.0216 Baa -0.0054 -0.726 -0.259 -0.242 0.7385 -0.3608 0.5696 2 C(13) Bbb -0.0037 -0.497 -0.177 -0.166 -0.4589 0.3499 0.8167 Bcc 0.0091 1.223 0.437 0.408 0.4939 0.8645 -0.0929 Baa -0.0046 -2.449 -0.874 -0.817 0.6618 0.0447 0.7484 3 H(1) Bbb -0.0043 -2.303 -0.822 -0.768 0.6174 -0.5987 -0.5102 Bcc 0.0089 4.752 1.696 1.585 0.4253 0.7997 -0.4238 Baa -0.0025 -1.339 -0.478 -0.447 0.6216 -0.4103 0.6673 4 H(1) Bbb -0.0022 -1.150 -0.410 -0.384 -0.5604 0.3624 0.7447 Bcc 0.0047 2.489 0.888 0.830 0.5474 0.8369 0.0047 Baa -0.0063 -0.841 -0.300 -0.281 0.1374 -0.5142 0.8466 5 C(13) Bbb -0.0057 -0.769 -0.274 -0.256 0.6531 -0.5955 -0.4677 Bcc 0.0120 1.610 0.575 0.537 0.7447 0.6172 0.2540 Baa -0.0148 -1.989 -0.710 -0.663 -0.0185 -0.0211 0.9996 6 C(13) Bbb -0.0026 -0.348 -0.124 -0.116 0.5437 0.8389 0.0277 Bcc 0.0174 2.337 0.834 0.779 0.8391 -0.5440 0.0040 Baa -0.0105 -5.618 -2.005 -1.874 -0.0493 0.3268 0.9438 7 H(1) Bbb -0.0073 -3.877 -1.383 -1.293 0.0859 0.9429 -0.3219 Bcc 0.0178 9.495 3.388 3.167 0.9951 -0.0652 0.0745 Baa -0.0050 -2.679 -0.956 -0.894 -0.2958 0.8834 -0.3635 8 H(1) Bbb -0.0046 -2.442 -0.871 -0.815 0.3096 0.4486 0.8384 Bcc 0.0096 5.121 1.827 1.708 0.9037 0.1354 -0.4062 Baa -0.0023 -0.312 -0.111 -0.104 -0.0902 -0.0545 0.9944 9 C(13) Bbb -0.0021 -0.276 -0.098 -0.092 -0.2384 0.9706 0.0316 Bcc 0.0044 0.588 0.210 0.196 0.9670 0.2342 0.1006 Baa -0.0018 -0.977 -0.348 -0.326 -0.0345 0.9157 -0.4004 10 H(1) Bbb -0.0018 -0.952 -0.340 -0.318 -0.4609 0.3409 0.8193 Bcc 0.0036 1.928 0.688 0.643 0.8868 0.2129 0.4103 Baa -0.0015 -0.202 -0.072 -0.067 -0.0240 -0.2548 0.9667 11 C(13) Bbb -0.0014 -0.182 -0.065 -0.061 0.0975 0.9618 0.2559 Bcc 0.0029 0.384 0.137 0.128 0.9949 -0.1004 -0.0018 Baa -0.0013 -0.705 -0.252 -0.235 -0.0636 0.1917 0.9794 12 H(1) Bbb -0.0011 -0.605 -0.216 -0.202 0.2406 0.9554 -0.1714 Bcc 0.0025 1.310 0.468 0.437 0.9685 -0.2247 0.1069 Baa -0.0007 -0.381 -0.136 -0.127 0.0614 0.7081 -0.7035 13 H(1) Bbb -0.0007 -0.358 -0.128 -0.119 -0.1272 0.7046 0.6981 Bcc 0.0014 0.738 0.263 0.246 0.9900 0.0467 0.1333 Baa -0.0010 -0.557 -0.199 -0.186 0.0017 0.9949 -0.1007 14 H(1) Bbb -0.0010 -0.535 -0.191 -0.179 0.1853 0.0986 0.9777 Bcc 0.0020 1.092 0.390 0.364 0.9827 -0.0203 -0.1842 Baa -0.0136 -1.820 -0.649 -0.607 0.8287 -0.5482 -0.1128 15 C(13) Bbb -0.0047 -0.628 -0.224 -0.210 0.5021 0.8173 -0.2827 Bcc 0.0182 2.448 0.874 0.817 0.2471 0.1776 0.9526 Baa -0.0056 -2.986 -1.065 -0.996 0.7782 -0.4942 0.3875 16 H(1) Bbb -0.0054 -2.900 -1.035 -0.967 0.6258 0.5588 -0.5442 Bcc 0.0110 5.886 2.100 1.963 0.0524 0.6660 0.7441 Baa -0.0034 -1.837 -0.656 -0.613 0.7735 -0.6182 -0.1397 17 H(1) Bbb -0.0026 -1.401 -0.500 -0.467 -0.2896 -0.5408 0.7897 Bcc 0.0061 3.238 1.155 1.080 0.5637 0.5704 0.5973 Baa -0.0078 -4.165 -1.486 -1.389 0.8737 -0.2106 -0.4386 18 H(1) Bbb -0.0056 -2.978 -1.062 -0.993 0.0496 0.9353 -0.3503 Bcc 0.0134 7.143 2.549 2.383 0.4840 0.2843 0.8276 Baa -0.8711 63.033 22.492 21.026 -0.0788 0.8458 -0.5276 19 O(17) Bbb -0.7626 55.178 19.689 18.406 0.8195 0.3563 0.4488 Bcc 1.6337 -118.212 -42.181 -39.431 -0.5676 0.3970 0.7212 Baa -1.5265 110.458 39.414 36.845 0.1991 0.9161 -0.3480 20 O(17) Bbb -1.4846 107.422 38.331 35.832 0.7988 0.0541 0.5992 Bcc 3.0111 -217.880 -77.745 -72.677 -0.5678 0.3973 0.7210 Baa -0.0014 0.099 0.035 0.033 0.0218 -0.1337 0.9908 21 O(17) Bbb -0.0011 0.079 0.028 0.026 -0.5642 0.8165 0.1226 Bcc 0.0025 -0.178 -0.063 -0.059 0.8253 0.5617 0.0576 Baa -0.0011 -0.577 -0.206 -0.192 -0.1386 0.4846 0.8637 22 H(1) Bbb -0.0010 -0.550 -0.196 -0.184 -0.4400 0.7512 -0.4920 Bcc 0.0021 1.127 0.402 0.376 0.8873 0.4482 -0.1091 --------------------------------------------------------------------------------- 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 0.003166877 -0.002287389 -0.000375916 2 6 0.000302281 -0.000958218 0.000359156 3 1 0.000093895 -0.000276449 0.003942638 4 1 -0.002605489 -0.002336597 -0.000729710 5 6 -0.004215167 -0.003271240 -0.001572764 6 6 0.000193373 0.000759282 0.000414898 7 1 0.000808511 0.003412163 -0.000350043 8 1 -0.000273159 0.000345072 0.003597787 9 6 0.001024229 0.004552880 -0.001748113 10 1 -0.000183573 -0.000482436 -0.003060926 11 6 -0.000694519 0.000232798 0.000075673 12 1 0.000422063 0.004016652 -0.000907400 13 1 -0.003691536 -0.000616962 -0.001607509 14 1 -0.001148993 0.000594837 0.003760866 15 6 0.000302801 0.000054867 -0.001036090 16 1 0.003342147 -0.001487965 -0.001375737 17 1 -0.002065055 -0.001973408 -0.002077022 18 1 0.000325183 0.002967691 -0.002248911 19 8 0.003240244 -0.014177430 0.010311156 20 8 0.004854807 0.019739135 -0.006978899 21 8 0.001056618 -0.007144375 -0.009880945 22 1 -0.004255538 -0.001662909 0.011487810 ------------------------------------------------------------------- Cartesian Forces: Max 0.019739135 RMS 0.004458639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021430965 RMS 0.003404741 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 0.00243 0.00268 0.00362 0.00411 Eigenvalues --- 0.00426 0.01205 0.03076 0.03472 0.04013 Eigenvalues --- 0.04690 0.04693 0.05524 0.05568 0.05599 Eigenvalues --- 0.05637 0.05743 0.05755 0.06276 0.07152 Eigenvalues --- 0.07347 0.08970 0.12670 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16436 0.17023 Eigenvalues --- 0.17053 0.20326 0.22015 0.25000 0.28558 Eigenvalues --- 0.28731 0.29374 0.29717 0.29824 0.31253 Eigenvalues --- 0.33672 0.33776 0.34047 0.34099 0.34141 Eigenvalues --- 0.34185 0.34220 0.34235 0.34237 0.34287 Eigenvalues --- 0.34345 0.34503 0.40033 0.53087 0.62199 RFO step: Lambda=-3.24498458D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03189209 RMS(Int)= 0.00013828 Iteration 2 RMS(Cart)= 0.00022053 RMS(Int)= 0.00001175 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07019 -0.00387 0.00000 -0.01121 -0.01121 2.05898 R2 2.07093 -0.00388 0.00000 -0.01127 -0.01127 2.05966 R3 2.06490 -0.00354 0.00000 -0.01015 -0.01015 2.05474 R4 2.88317 -0.00670 0.00000 -0.02221 -0.02221 2.86095 R5 2.90935 -0.00801 0.00000 -0.02775 -0.02775 2.88160 R6 2.88531 -0.00696 0.00000 -0.02316 -0.02316 2.86215 R7 2.85533 -0.01031 0.00000 -0.03265 -0.03265 2.82268 R8 2.07251 -0.00349 0.00000 -0.01016 -0.01016 2.06236 R9 2.07887 -0.00359 0.00000 -0.01057 -0.01057 2.06830 R10 2.90567 -0.00745 0.00000 -0.02563 -0.02563 2.88003 R11 2.06935 -0.00301 0.00000 -0.00871 -0.00871 2.06064 R12 2.89229 -0.00674 0.00000 -0.02270 -0.02270 2.86958 R13 2.71509 -0.00950 0.00000 -0.02353 -0.02353 2.69155 R14 2.07163 -0.00409 0.00000 -0.01187 -0.01187 2.05976 R15 2.06931 -0.00405 0.00000 -0.01172 -0.01172 2.05760 R16 2.07710 -0.00389 0.00000 -0.01140 -0.01140 2.06570 R17 2.06960 -0.00385 0.00000 -0.01114 -0.01114 2.05846 R18 2.06849 -0.00345 0.00000 -0.00996 -0.00996 2.05853 R19 2.06751 -0.00364 0.00000 -0.01051 -0.01051 2.05700 R20 2.49242 -0.02143 0.00000 -0.03428 -0.03428 2.45814 R21 1.83573 -0.01231 0.00000 -0.02305 -0.02305 1.81268 A1 1.89007 0.00082 0.00000 0.00585 0.00585 1.89592 A2 1.90455 0.00055 0.00000 0.00301 0.00300 1.90755 A3 1.92981 -0.00065 0.00000 -0.00370 -0.00371 1.92610 A4 1.89492 0.00057 0.00000 0.00297 0.00295 1.89787 A5 1.93436 -0.00072 0.00000 -0.00423 -0.00423 1.93013 A6 1.90952 -0.00051 0.00000 -0.00359 -0.00360 1.90592 A7 1.99361 -0.00013 0.00000 -0.00360 -0.00363 1.98998 A8 1.95966 0.00025 0.00000 -0.00065 -0.00070 1.95896 A9 1.77554 0.00016 0.00000 0.00585 0.00585 1.78139 A10 1.98608 -0.00055 0.00000 -0.00681 -0.00683 1.97925 A11 1.85086 0.00018 0.00000 0.00314 0.00316 1.85402 A12 1.87776 0.00021 0.00000 0.00464 0.00465 1.88241 A13 1.86766 0.00085 0.00000 0.00321 0.00319 1.87085 A14 1.89753 0.00074 0.00000 0.00193 0.00191 1.89944 A15 2.04064 -0.00274 0.00000 -0.01433 -0.01435 2.02630 A16 1.86382 -0.00013 0.00000 0.00704 0.00702 1.87084 A17 1.88083 0.00059 0.00000 0.00120 0.00119 1.88201 A18 1.90548 0.00085 0.00000 0.00278 0.00276 1.90823 A19 1.90865 0.00012 0.00000 0.00026 0.00028 1.90893 A20 1.94257 -0.00084 0.00000 -0.00741 -0.00743 1.93514 A21 1.96723 -0.00020 0.00000 -0.00415 -0.00417 1.96306 A22 1.89587 0.00031 0.00000 0.00398 0.00397 1.89984 A23 1.80899 0.00027 0.00000 0.00876 0.00875 1.81774 A24 1.93463 0.00044 0.00000 0.00005 0.00000 1.93464 A25 1.94100 -0.00065 0.00000 -0.00395 -0.00396 1.93704 A26 1.92216 -0.00028 0.00000 -0.00129 -0.00130 1.92086 A27 1.93710 -0.00099 0.00000 -0.00651 -0.00653 1.93057 A28 1.89340 0.00058 0.00000 0.00433 0.00433 1.89773 A29 1.87791 0.00077 0.00000 0.00397 0.00395 1.88186 A30 1.89067 0.00066 0.00000 0.00399 0.00399 1.89466 A31 1.92202 -0.00056 0.00000 -0.00271 -0.00271 1.91930 A32 1.91796 -0.00082 0.00000 -0.00562 -0.00563 1.91232 A33 1.94230 -0.00083 0.00000 -0.00521 -0.00523 1.93707 A34 1.88603 0.00072 0.00000 0.00471 0.00470 1.89073 A35 1.89282 0.00086 0.00000 0.00636 0.00636 1.89918 A36 1.90159 0.00071 0.00000 0.00297 0.00295 1.90454 A37 1.98556 -0.00403 0.00000 -0.01592 -0.01592 1.96964 A38 1.89599 -0.00186 0.00000 -0.01139 -0.01139 1.88459 D1 3.04834 0.00033 0.00000 0.00310 0.00310 3.05145 D2 -0.93995 -0.00034 0.00000 -0.01078 -0.01078 -0.95073 D3 1.06274 0.00009 0.00000 -0.00247 -0.00247 1.06028 D4 0.95224 0.00021 0.00000 0.00096 0.00097 0.95321 D5 -3.03605 -0.00047 0.00000 -0.01292 -0.01292 -3.04897 D6 -1.03336 -0.00004 0.00000 -0.00461 -0.00461 -1.03797 D7 -1.13676 0.00028 0.00000 0.00222 0.00222 -1.13454 D8 1.15813 -0.00040 0.00000 -0.01166 -0.01167 1.14647 D9 -3.12236 0.00004 0.00000 -0.00336 -0.00335 -3.12572 D10 -2.80005 -0.00044 0.00000 0.00154 0.00155 -2.79850 D11 -0.79294 0.00021 0.00000 0.01237 0.01238 -0.78056 D12 1.37350 -0.00007 0.00000 0.00695 0.00697 1.38047 D13 1.20111 -0.00015 0.00000 0.01261 0.01260 1.21371 D14 -3.07496 0.00051 0.00000 0.02344 0.02342 -3.05154 D15 -0.90853 0.00022 0.00000 0.01802 0.01801 -0.89051 D16 -0.85947 -0.00021 0.00000 0.00868 0.00867 -0.85080 D17 1.14763 0.00044 0.00000 0.01950 0.01950 1.16713 D18 -2.96911 0.00016 0.00000 0.01408 0.01409 -2.95502 D19 1.01958 0.00025 0.00000 0.00630 0.00630 1.02588 D20 -1.05611 0.00022 0.00000 0.00566 0.00566 -1.05045 D21 3.11918 0.00042 0.00000 0.00908 0.00908 3.12826 D22 -2.96493 -0.00021 0.00000 -0.00592 -0.00592 -2.97084 D23 1.24256 -0.00025 0.00000 -0.00657 -0.00656 1.23601 D24 -0.86533 -0.00005 0.00000 -0.00314 -0.00314 -0.86847 D25 -0.91988 -0.00017 0.00000 -0.00294 -0.00294 -0.92282 D26 -2.99558 -0.00021 0.00000 -0.00359 -0.00358 -2.99916 D27 1.17972 -0.00001 0.00000 -0.00016 -0.00017 1.17955 D28 -3.09079 -0.00012 0.00000 0.00367 0.00367 -3.08712 D29 1.10284 -0.00012 0.00000 0.00379 0.00379 1.10663 D30 -1.02840 0.00032 0.00000 0.00758 0.00758 -1.02082 D31 0.97001 0.00022 0.00000 0.01499 0.01499 0.98501 D32 3.06478 0.00016 0.00000 0.01545 0.01544 3.08022 D33 -1.03222 -0.00007 0.00000 0.00647 0.00648 -1.02573 D34 -1.13268 0.00048 0.00000 0.01947 0.01946 -1.11321 D35 0.96209 0.00041 0.00000 0.01992 0.01991 0.98200 D36 -3.13490 0.00018 0.00000 0.01094 0.01095 -3.12395 D37 3.13241 -0.00013 0.00000 0.00906 0.00906 3.14147 D38 -1.05601 -0.00020 0.00000 0.00952 0.00951 -1.04650 D39 1.13018 -0.00043 0.00000 0.00054 0.00055 1.13073 D40 -1.04769 -0.00005 0.00000 -0.00068 -0.00068 -1.04838 D41 3.13593 -0.00016 0.00000 -0.00268 -0.00268 3.13325 D42 1.04231 -0.00016 0.00000 -0.00263 -0.00263 1.03969 D43 1.05462 -0.00022 0.00000 -0.00236 -0.00237 1.05225 D44 -1.04494 -0.00033 0.00000 -0.00436 -0.00437 -1.04931 D45 -3.13856 -0.00033 0.00000 -0.00431 -0.00432 3.14031 D46 3.03123 0.00052 0.00000 0.01035 0.01035 3.04158 D47 0.93167 0.00040 0.00000 0.00835 0.00835 0.94002 D48 -1.16195 0.00040 0.00000 0.00840 0.00841 -1.15355 D49 -1.25964 0.00062 0.00000 0.02147 0.02148 -1.23816 D50 2.96186 0.00041 0.00000 0.01794 0.01795 2.97981 D51 0.93086 -0.00030 0.00000 0.00850 0.00849 0.93935 Item Value Threshold Converged? Maximum Force 0.021431 0.000450 NO RMS Force 0.003405 0.000300 NO Maximum Displacement 0.110714 0.001800 NO RMS Displacement 0.031852 0.001200 NO Predicted change in Energy=-1.645724D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.832757 2.205739 -0.438970 2 6 0 -0.909572 1.681828 -0.684744 3 1 0 -0.853530 1.564178 -1.766852 4 1 0 -0.060688 2.275036 -0.353424 5 6 0 -0.871558 0.332209 0.000187 6 6 0 0.328783 -0.525710 -0.385050 7 1 0 0.081095 -1.558447 -0.133746 8 1 0 0.461940 -0.479913 -1.470452 9 6 0 1.646109 -0.181811 0.299866 10 1 0 1.514144 -0.227122 1.381347 11 6 0 2.736550 -1.158909 -0.102773 12 1 0 2.469677 -2.178263 0.176057 13 1 0 3.672843 -0.896174 0.387005 14 1 0 2.891976 -1.137764 -1.184581 15 6 0 -1.076353 0.442901 1.496775 16 1 0 -2.034871 0.915717 1.707101 17 1 0 -0.288415 1.059025 1.928257 18 1 0 -1.058693 -0.538968 1.966345 19 8 0 -2.071165 -0.344940 -0.577348 20 8 0 -2.277342 -1.525463 -0.071469 21 8 0 2.052950 1.160962 0.054721 22 1 0 2.325698 1.224901 -0.862686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089568 0.000000 3 H 1.770242 1.089927 0.000000 4 H 1.775485 1.087324 1.769660 0.000000 5 C 2.151018 1.513951 2.154182 2.134743 0.000000 6 C 3.483673 2.548836 2.770356 2.827873 1.524878 7 H 4.233803 3.432841 3.645730 3.842388 2.121336 8 H 3.679989 2.677967 2.448801 3.018383 2.144887 9 C 4.283548 3.312720 3.683476 3.062032 2.587020 10 H 4.520411 3.713114 4.327331 3.427874 2.812833 11 C 5.684404 4.658613 4.803440 4.436140 3.905442 12 H 6.173222 5.201980 5.368842 5.149268 4.182971 13 H 6.373047 5.365936 5.583949 4.954196 4.723361 14 H 5.835928 4.759380 4.654927 4.588709 4.210545 15 C 2.725226 2.514315 3.458059 2.794911 1.514585 16 H 2.512097 2.752117 3.726180 3.160839 2.146470 17 H 3.050199 2.757081 3.772051 2.595498 2.141442 18 H 3.730702 3.461567 4.289765 3.781000 2.158645 19 O 2.565531 2.338507 2.557789 3.310049 1.493697 20 O 3.775524 3.540284 3.800979 4.408723 2.330731 21 O 4.053888 3.097523 3.453743 2.423883 3.040157 22 H 4.293521 3.272219 3.322667 2.656496 3.429854 6 7 8 9 10 6 C 0.000000 7 H 1.091352 0.000000 8 H 1.094498 1.759279 0.000000 9 C 1.524048 2.128947 2.150615 0.000000 10 H 2.148113 2.474178 3.050211 1.090444 0.000000 11 C 2.505586 2.685523 2.739604 1.518518 2.136613 12 H 2.762100 2.487061 3.102642 2.163194 2.484495 13 H 3.451963 3.689234 3.732736 2.150711 2.469074 14 H 2.753873 3.030229 2.533686 2.160929 3.051504 15 C 2.540449 2.829077 3.467329 3.038858 2.678232 16 H 3.470111 3.739989 4.275359 4.090782 3.742687 17 H 2.871186 3.352544 3.805600 2.816686 2.280900 18 H 2.730261 2.597852 3.758642 3.196978 2.656870 19 O 2.414416 2.510299 2.689326 3.822858 4.087151 20 O 2.808866 2.359490 3.248691 4.163744 4.262831 21 O 2.451736 3.364360 2.747715 1.424309 1.994248 22 H 2.698230 3.649195 2.597954 1.947360 2.793327 11 12 13 14 15 11 C 0.000000 12 H 1.089977 0.000000 13 H 1.088833 1.770836 0.000000 14 H 1.093120 1.764174 1.771440 0.000000 15 C 4.434250 4.603164 5.057625 5.043392 0.000000 16 H 5.508736 5.675188 6.132178 6.070621 1.089288 17 H 4.265528 4.599707 4.678657 4.962916 1.089326 18 H 4.366857 4.282734 5.000934 5.088681 1.088520 19 O 4.899172 4.954587 5.850424 5.062615 2.431528 20 O 5.027371 4.798084 6.000909 5.301998 2.788588 21 O 2.423616 3.367314 2.639370 2.742986 3.519612 22 H 2.535511 3.561073 2.806330 2.450811 4.213376 16 17 18 19 20 16 H 0.000000 17 H 1.766226 0.000000 18 H 1.770944 1.774362 0.000000 19 O 2.609460 3.380439 2.744654 0.000000 20 O 3.030093 3.825482 2.571180 1.300791 0.000000 21 O 4.415970 3.000421 4.028200 4.435716 5.097473 22 H 5.070894 3.827593 4.750659 4.677416 5.420195 21 22 21 O 0.000000 22 H 0.959226 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 -1.834055 2.206495 -0.430348 2 6 0 -0.911447 1.683520 -0.680247 3 1 0 -0.857664 1.570434 -1.762957 4 1 0 -0.061804 2.275226 -0.348188 5 6 0 -0.872178 0.331016 -0.001101 6 6 0 0.327256 -0.525406 -0.392448 7 1 0 0.079962 -1.559166 -0.144993 8 1 0 0.458166 -0.475041 -1.477920 9 6 0 1.646042 -0.184553 0.291179 10 1 0 1.516315 -0.234415 1.372730 11 6 0 2.735525 -1.160067 -0.117845 12 1 0 2.469105 -2.180558 0.157232 13 1 0 3.672865 -0.899509 0.371095 14 1 0 2.888709 -1.134371 -1.199873 15 6 0 -1.073854 0.435411 1.496362 16 1 0 -2.031875 0.907445 1.710672 17 1 0 -0.284947 1.049617 1.928806 18 1 0 -1.055340 -0.548434 1.961745 19 8 0 -2.073064 -0.343550 -0.579000 20 8 0 -2.278337 -1.526175 -0.077684 21 8 0 2.052539 1.159197 0.050862 22 1 0 2.323391 1.226978 -0.866831 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4720661 1.0455909 0.8942834 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 506.7995602663 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 = 506.7842613978 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001305 -0.001021 -0.000100 Ang= -0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -462.050734441 A.U. after 16 cycles NFock= 16 Conv=0.59D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 -0.000012323 0.000120724 -0.000132562 2 6 0.000544728 0.001215409 -0.000051584 3 1 -0.000023177 0.000152307 -0.000084908 4 1 -0.000515975 0.000209712 -0.000184571 5 6 -0.003499336 -0.000854901 -0.002349883 6 6 0.000060912 -0.000473071 0.000219113 7 1 0.000065713 0.000109256 -0.000195243 8 1 0.000316348 -0.000198414 -0.000084639 9 6 0.000897585 0.001936022 -0.000483360 10 1 -0.000052452 -0.000573363 -0.000057811 11 6 0.000735765 -0.000559882 0.000613865 12 1 0.000157192 -0.000007202 -0.000101488 13 1 0.000193111 -0.000242079 -0.000139700 14 1 0.000032779 0.000013023 -0.000014868 15 6 0.000056220 0.000470203 0.001135428 16 1 0.000040784 0.000009031 0.000224540 17 1 -0.000433953 0.000047157 0.000073134 18 1 0.000009080 0.000183641 0.000190962 19 8 0.001743140 -0.003999695 0.003976018 20 8 -0.001022380 0.003166825 -0.002542347 21 8 0.000837077 -0.001528020 -0.000229076 22 1 -0.000130837 0.000803319 0.000218977 ------------------------------------------------------------------- Cartesian Forces: Max 0.003999695 RMS 0.001139360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004814216 RMS 0.000845481 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= -1.53D-03 DEPred=-1.65D-03 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 5.0454D-01 3.6037D-01 Trust test= 9.29D-01 RLast= 1.20D-01 DXMaxT set to 3.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00241 0.00269 0.00362 0.00411 Eigenvalues --- 0.00425 0.01202 0.03160 0.03536 0.04128 Eigenvalues --- 0.04687 0.04757 0.05570 0.05619 0.05633 Eigenvalues --- 0.05676 0.05788 0.05798 0.06265 0.07081 Eigenvalues --- 0.07291 0.08817 0.12568 0.15951 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16193 0.16391 0.16919 Eigenvalues --- 0.17002 0.20265 0.22161 0.24785 0.28613 Eigenvalues --- 0.28968 0.29511 0.29776 0.30255 0.32822 Eigenvalues --- 0.33705 0.33843 0.34054 0.34113 0.34159 Eigenvalues --- 0.34199 0.34227 0.34236 0.34266 0.34332 Eigenvalues --- 0.34472 0.36696 0.39946 0.52396 0.58167 RFO step: Lambda=-3.29341563D-04 EMin= 2.29938665D-03 Quartic linear search produced a step of -0.06571. Iteration 1 RMS(Cart)= 0.03447277 RMS(Int)= 0.00041522 Iteration 2 RMS(Cart)= 0.00056579 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05898 0.00004 0.00074 -0.00171 -0.00097 2.05801 R2 2.05966 0.00007 0.00074 -0.00164 -0.00090 2.05876 R3 2.05474 -0.00035 0.00067 -0.00258 -0.00191 2.05283 R4 2.86095 0.00172 0.00146 0.00177 0.00323 2.86418 R5 2.88160 0.00292 0.00182 0.00503 0.00685 2.88845 R6 2.86215 0.00170 0.00152 0.00158 0.00310 2.86526 R7 2.82268 -0.00076 0.00215 -0.00755 -0.00540 2.81728 R8 2.06236 -0.00016 0.00067 -0.00209 -0.00142 2.06093 R9 2.06830 0.00011 0.00069 -0.00140 -0.00070 2.06760 R10 2.88003 0.00219 0.00168 0.00293 0.00462 2.88465 R11 2.06064 -0.00003 0.00057 -0.00148 -0.00091 2.05973 R12 2.86958 0.00122 0.00149 0.00019 0.00168 2.87127 R13 2.69155 -0.00048 0.00155 -0.00492 -0.00337 2.68818 R14 2.05976 -0.00006 0.00078 -0.00208 -0.00130 2.05846 R15 2.05760 0.00004 0.00077 -0.00177 -0.00100 2.05659 R16 2.06570 0.00002 0.00075 -0.00179 -0.00104 2.06466 R17 2.05846 0.00001 0.00073 -0.00177 -0.00104 2.05742 R18 2.05853 -0.00026 0.00065 -0.00231 -0.00166 2.05687 R19 2.05700 -0.00008 0.00069 -0.00193 -0.00124 2.05577 R20 2.45814 -0.00370 0.00225 -0.01106 -0.00881 2.44933 R21 1.81268 -0.00019 0.00151 -0.00405 -0.00254 1.81014 A1 1.89592 -0.00019 -0.00038 -0.00084 -0.00122 1.89469 A2 1.90755 -0.00035 -0.00020 -0.00172 -0.00191 1.90564 A3 1.92610 0.00007 0.00024 -0.00069 -0.00044 1.92566 A4 1.89787 -0.00024 -0.00019 0.00004 -0.00016 1.89771 A5 1.93013 0.00012 0.00028 0.00008 0.00035 1.93048 A6 1.90592 0.00057 0.00024 0.00308 0.00332 1.90924 A7 1.98998 0.00009 0.00024 -0.00019 0.00005 1.99003 A8 1.95896 -0.00054 0.00005 -0.00437 -0.00432 1.95464 A9 1.78139 0.00008 -0.00038 0.00036 -0.00003 1.78136 A10 1.97925 0.00043 0.00045 0.00181 0.00226 1.98150 A11 1.85402 -0.00007 -0.00021 0.00199 0.00178 1.85580 A12 1.88241 -0.00001 -0.00031 0.00078 0.00047 1.88288 A13 1.87085 -0.00085 -0.00021 -0.00312 -0.00331 1.86754 A14 1.89944 -0.00069 -0.00013 0.00053 0.00039 1.89983 A15 2.02630 0.00300 0.00094 0.01187 0.01281 2.03910 A16 1.87084 0.00035 -0.00046 -0.00279 -0.00326 1.86758 A17 1.88201 -0.00092 -0.00008 -0.00486 -0.00494 1.87708 A18 1.90823 -0.00103 -0.00018 -0.00273 -0.00295 1.90528 A19 1.90893 -0.00034 -0.00002 -0.00434 -0.00437 1.90456 A20 1.93514 0.00008 0.00049 -0.00014 0.00034 1.93548 A21 1.96306 0.00084 0.00027 0.00719 0.00746 1.97052 A22 1.89984 -0.00016 -0.00026 -0.00549 -0.00576 1.89408 A23 1.81774 0.00007 -0.00058 0.00278 0.00222 1.81996 A24 1.93464 -0.00053 0.00000 -0.00040 -0.00041 1.93423 A25 1.93704 0.00018 0.00026 0.00047 0.00073 1.93778 A26 1.92086 0.00045 0.00009 0.00268 0.00277 1.92363 A27 1.93057 -0.00012 0.00043 -0.00207 -0.00164 1.92893 A28 1.89773 -0.00026 -0.00028 -0.00022 -0.00051 1.89722 A29 1.88186 -0.00009 -0.00026 -0.00034 -0.00060 1.88126 A30 1.89466 -0.00019 -0.00026 -0.00059 -0.00085 1.89381 A31 1.91930 0.00019 0.00018 0.00034 0.00052 1.91983 A32 1.91232 0.00022 0.00037 0.00027 0.00064 1.91297 A33 1.93707 0.00029 0.00034 0.00129 0.00164 1.93871 A34 1.89073 -0.00032 -0.00031 -0.00195 -0.00226 1.88847 A35 1.89918 -0.00023 -0.00042 -0.00006 -0.00048 1.89870 A36 1.90454 -0.00019 -0.00019 0.00002 -0.00018 1.90436 A37 1.96964 0.00481 0.00105 0.01536 0.01641 1.98605 A38 1.88459 0.00141 0.00075 0.00635 0.00710 1.89170 D1 3.05145 -0.00014 -0.00020 -0.01187 -0.01207 3.03938 D2 -0.95073 0.00005 0.00071 -0.01356 -0.01285 -0.96358 D3 1.06028 -0.00015 0.00016 -0.01433 -0.01417 1.04611 D4 0.95321 -0.00003 -0.00006 -0.01042 -0.01049 0.94272 D5 -3.04897 0.00016 0.00085 -0.01212 -0.01127 -3.06024 D6 -1.03797 -0.00004 0.00030 -0.01289 -0.01258 -1.05055 D7 -1.13454 -0.00017 -0.00015 -0.01246 -0.01261 -1.14715 D8 1.14647 0.00002 0.00077 -0.01416 -0.01339 1.13308 D9 -3.12572 -0.00018 0.00022 -0.01492 -0.01470 -3.14042 D10 -2.79850 0.00015 -0.00010 0.04255 0.04244 -2.75605 D11 -0.78056 -0.00024 -0.00081 0.03791 0.03708 -0.74348 D12 1.38047 0.00003 -0.00046 0.04346 0.04301 1.42347 D13 1.21371 0.00043 -0.00083 0.04733 0.04650 1.26021 D14 -3.05154 0.00005 -0.00154 0.04268 0.04114 -3.01040 D15 -0.89051 0.00032 -0.00118 0.04824 0.04706 -0.84345 D16 -0.85080 0.00025 -0.00057 0.04406 0.04349 -0.80731 D17 1.16713 -0.00014 -0.00128 0.03942 0.03813 1.20526 D18 -2.95502 0.00013 -0.00093 0.04497 0.04405 -2.91097 D19 1.02588 -0.00006 -0.00041 0.01283 0.01241 1.03830 D20 -1.05045 0.00007 -0.00037 0.01484 0.01447 -1.03599 D21 3.12826 -0.00003 -0.00060 0.01381 0.01322 3.14147 D22 -2.97084 -0.00004 0.00039 0.01015 0.01054 -2.96030 D23 1.23601 0.00010 0.00043 0.01216 0.01259 1.24860 D24 -0.86847 0.00000 0.00021 0.01114 0.01134 -0.85713 D25 -0.92282 0.00012 0.00019 0.01418 0.01437 -0.90845 D26 -2.99916 0.00026 0.00024 0.01619 0.01643 -2.98273 D27 1.17955 0.00016 0.00001 0.01517 0.01518 1.19473 D28 -3.08712 0.00027 -0.00024 0.01934 0.01910 -3.06803 D29 1.10663 0.00016 -0.00025 0.01857 0.01832 1.12495 D30 -1.02082 -0.00030 -0.00050 0.01490 0.01440 -1.00642 D31 0.98501 0.00016 -0.00099 0.01151 0.01051 0.99552 D32 3.08022 -0.00021 -0.00101 0.00182 0.00080 3.08102 D33 -1.02573 -0.00021 -0.00043 0.00659 0.00617 -1.01956 D34 -1.11321 -0.00001 -0.00128 0.01140 0.01013 -1.10308 D35 0.98200 -0.00038 -0.00131 0.00172 0.00042 0.98241 D36 -3.12395 -0.00038 -0.00072 0.00649 0.00578 -3.11817 D37 3.14147 0.00063 -0.00060 0.01883 0.01822 -3.12349 D38 -1.04650 0.00026 -0.00062 0.00914 0.00851 -1.03800 D39 1.13073 0.00026 -0.00004 0.01391 0.01388 1.14461 D40 -1.04838 0.00047 0.00004 0.00939 0.00944 -1.03894 D41 3.13325 0.00038 0.00018 0.00759 0.00776 3.14102 D42 1.03969 0.00040 0.00017 0.00792 0.00809 1.04777 D43 1.05225 0.00000 0.00016 0.00042 0.00058 1.05283 D44 -1.04931 -0.00009 0.00029 -0.00138 -0.00109 -1.05040 D45 3.14031 -0.00007 0.00028 -0.00105 -0.00077 3.13955 D46 3.04158 -0.00029 -0.00068 0.00043 -0.00025 3.04133 D47 0.94002 -0.00038 -0.00055 -0.00137 -0.00192 0.93810 D48 -1.15355 -0.00036 -0.00055 -0.00105 -0.00160 -1.15514 D49 -1.23816 0.00006 -0.00141 0.01307 0.01166 -1.22650 D50 2.97981 -0.00001 -0.00118 0.01291 0.01172 2.99153 D51 0.93935 0.00039 -0.00056 0.01798 0.01743 0.95678 Item Value Threshold Converged? Maximum Force 0.004814 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.122377 0.001800 NO RMS Displacement 0.034542 0.001200 NO Predicted change in Energy=-1.718351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.868984 2.186030 -0.464140 2 6 0 -0.936461 1.677066 -0.703708 3 1 0 -0.878789 1.549354 -1.784108 4 1 0 -0.101084 2.291408 -0.379970 5 6 0 -0.874545 0.334163 -0.003709 6 6 0 0.335696 -0.514781 -0.392214 7 1 0 0.083574 -1.551587 -0.166664 8 1 0 0.480873 -0.448994 -1.474669 9 6 0 1.653453 -0.198263 0.310287 10 1 0 1.512742 -0.282021 1.387878 11 6 0 2.740227 -1.172632 -0.111767 12 1 0 2.461317 -2.197626 0.129369 13 1 0 3.674173 -0.936756 0.394700 14 1 0 2.906811 -1.116935 -1.190124 15 6 0 -1.065981 0.465506 1.494640 16 1 0 -2.032720 0.918451 1.708196 17 1 0 -0.290675 1.108681 1.906884 18 1 0 -1.019021 -0.506076 1.981748 19 8 0 -2.070387 -0.361945 -0.558684 20 8 0 -2.286244 -1.528014 -0.035579 21 8 0 2.075890 1.145997 0.115126 22 1 0 2.346956 1.247984 -0.797927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089053 0.000000 3 H 1.768660 1.089450 0.000000 4 H 1.773037 1.086313 1.768353 0.000000 5 C 2.151818 1.515659 2.155581 2.137902 0.000000 6 C 3.487144 2.553352 2.770017 2.840004 1.528505 7 H 4.227382 3.428278 3.627410 3.853337 2.121462 8 H 3.672377 2.668961 2.436766 3.007797 2.148073 9 C 4.323442 3.354504 3.721949 3.123030 2.602469 10 H 4.577917 3.769794 4.374340 3.514578 2.831137 11 C 5.713984 4.689265 4.827340 4.488268 3.917740 12 H 6.190331 5.220359 5.371923 5.193914 4.189945 13 H 6.419968 5.412625 5.626492 5.027297 4.739705 14 H 5.851910 4.776378 4.668263 4.617422 4.220418 15 C 2.727973 2.513441 3.458317 2.789106 1.516228 16 H 2.520439 2.755823 3.731727 3.158587 2.147878 17 H 3.045241 2.748688 3.763441 2.581567 2.142696 18 H 3.735270 3.461878 4.292567 3.774419 2.160767 19 O 2.557671 2.337603 2.564105 3.309135 1.490838 20 O 3.761901 3.541307 3.809000 4.413787 2.337009 21 O 4.120588 3.166509 3.535521 2.509243 3.062395 22 H 4.331916 3.312674 3.386562 2.693755 3.441500 6 7 8 9 10 6 C 0.000000 7 H 1.090599 0.000000 8 H 1.094127 1.756256 0.000000 9 C 1.526491 2.126850 2.150320 0.000000 10 H 2.146705 2.463924 3.047426 1.089962 0.000000 11 C 2.508623 2.684107 2.736025 1.519409 2.132802 12 H 2.760847 2.481665 3.090761 2.163984 2.480561 13 H 3.455825 3.685859 3.732240 2.153093 2.467157 14 H 2.758602 3.034314 2.532249 2.160116 3.047393 15 C 2.546739 2.854833 3.470715 3.039507 2.687008 16 H 3.474949 3.754316 4.280034 4.097447 3.756866 17 H 2.883369 3.393625 3.802175 2.834935 2.335751 18 H 2.733318 2.631442 3.768257 3.167120 2.610117 19 O 2.416672 2.491681 2.712109 3.827386 4.078517 20 O 2.833444 2.373558 3.300334 4.172419 4.243941 21 O 2.458425 3.365367 2.759624 1.422524 1.994058 22 H 2.705015 3.654995 2.611509 1.949542 2.795455 11 12 13 14 15 11 C 0.000000 12 H 1.089289 0.000000 13 H 1.088302 1.769524 0.000000 14 H 1.092569 1.762787 1.770021 0.000000 15 C 4.444239 4.625804 5.064116 5.049273 0.000000 16 H 5.519595 5.692012 6.142939 6.077996 1.088738 17 H 4.297174 4.654533 4.710683 4.976820 1.088448 18 H 4.354199 4.290152 4.972955 5.083904 1.087865 19 O 4.898873 4.937557 5.851437 5.073581 2.430976 20 O 5.039595 4.797387 6.005107 5.335709 2.793696 21 O 2.422574 3.365794 2.640176 2.741345 3.498212 22 H 2.546539 3.570040 2.820807 2.461727 4.185245 16 17 18 19 20 16 H 0.000000 17 H 1.763629 0.000000 18 H 1.769659 1.773001 0.000000 19 O 2.603762 3.377741 2.753168 0.000000 20 O 3.014999 3.835052 2.592262 1.296129 0.000000 21 O 4.412520 2.968571 3.973927 4.463129 5.118717 22 H 5.056758 3.780542 4.704585 4.707656 5.454712 21 22 21 O 0.000000 22 H 0.957885 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 -1.884205 2.177797 -0.472029 2 6 0 -0.950271 1.673164 -0.715237 3 1 0 -0.897074 1.544060 -1.795702 4 1 0 -0.116479 2.292209 -0.396410 5 6 0 -0.878268 0.331681 -0.013480 6 6 0 0.334387 -0.511760 -0.406420 7 1 0 0.088568 -1.549471 -0.178086 8 1 0 0.474101 -0.446930 -1.489651 9 6 0 1.653843 -0.187515 0.289335 10 1 0 1.518662 -0.270301 1.367708 11 6 0 2.743507 -1.157054 -0.136375 12 1 0 2.470915 -2.183063 0.107653 13 1 0 3.678640 -0.915688 0.365292 14 1 0 2.904698 -1.102199 -1.215595 15 6 0 -1.063265 0.464393 1.485557 16 1 0 -2.031254 0.912795 1.703002 17 1 0 -0.289268 1.112107 1.893130 18 1 0 -1.009097 -0.506180 1.973927 19 8 0 -2.073198 -0.371304 -0.561706 20 8 0 -2.280691 -1.537630 -0.035795 21 8 0 2.068565 1.158550 0.090109 22 1 0 2.334785 1.260478 -0.824375 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4646732 1.0382659 0.8884092 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 505.9394269184 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 = 505.9241488843 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003920 -0.001481 -0.002012 Ang= 0.53 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) = -462.050846363 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 -0.000193864 0.000330899 0.000109743 2 6 0.000379850 -0.000359061 -0.000383312 3 1 -0.000056708 0.000065276 -0.000395707 4 1 0.000521264 0.000356693 0.000319128 5 6 -0.001090346 -0.000726583 -0.000118208 6 6 0.000163557 0.000052131 -0.000134701 7 1 -0.000063847 -0.000482248 0.000190737 8 1 0.000042919 -0.000044938 -0.000416839 9 6 0.000156041 0.000953467 0.000222718 10 1 -0.000302330 0.000117876 0.000469965 11 6 -0.000010124 -0.000348459 -0.000183389 12 1 -0.000022095 -0.000417582 0.000056987 13 1 0.000260618 0.000110600 0.000155821 14 1 0.000195323 -0.000046184 -0.000431505 15 6 0.000324314 0.000070428 0.000338526 16 1 -0.000416924 0.000051052 0.000052252 17 1 0.000449861 0.000093983 0.000061408 18 1 -0.000101970 -0.000260983 0.000324292 19 8 0.000126968 0.000419169 -0.000067330 20 8 0.000431577 0.000068086 -0.000044142 21 8 -0.000935339 -0.000324352 0.000932592 22 1 0.000141255 0.000320729 -0.001059036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090346 RMS 0.000384007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001824605 RMS 0.000368703 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= -1.12D-04 DEPred=-1.72D-04 R= 6.51D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 6.0606D-01 4.5524D-01 Trust test= 6.51D-01 RLast= 1.52D-01 DXMaxT set to 4.55D-01 ITU= 1 1 0 Eigenvalues --- 0.00225 0.00257 0.00308 0.00362 0.00417 Eigenvalues --- 0.00440 0.01155 0.03133 0.03407 0.04123 Eigenvalues --- 0.04719 0.04819 0.05566 0.05604 0.05627 Eigenvalues --- 0.05684 0.05767 0.05791 0.06229 0.07139 Eigenvalues --- 0.07387 0.08927 0.12655 0.15716 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16057 0.16070 0.16416 0.16937 Eigenvalues --- 0.17389 0.20340 0.22940 0.26154 0.28352 Eigenvalues --- 0.28856 0.29499 0.29781 0.30143 0.33691 Eigenvalues --- 0.33813 0.34020 0.34112 0.34143 0.34161 Eigenvalues --- 0.34206 0.34228 0.34259 0.34329 0.34370 Eigenvalues --- 0.35783 0.36187 0.39988 0.53001 0.55654 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.15502923D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74208 0.25792 Iteration 1 RMS(Cart)= 0.02222830 RMS(Int)= 0.00024131 Iteration 2 RMS(Cart)= 0.00031132 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05801 0.00034 0.00025 0.00009 0.00034 2.05835 R2 2.05876 0.00038 0.00023 0.00020 0.00043 2.05920 R3 2.05283 0.00070 0.00049 0.00032 0.00082 2.05365 R4 2.86418 0.00049 -0.00083 0.00269 0.00186 2.86604 R5 2.88845 -0.00018 -0.00177 0.00296 0.00119 2.88965 R6 2.86526 0.00073 -0.00080 0.00322 0.00242 2.86767 R7 2.81728 -0.00063 0.00139 -0.00472 -0.00332 2.81395 R8 2.06093 0.00051 0.00037 0.00021 0.00058 2.06151 R9 2.06760 0.00042 0.00018 0.00040 0.00058 2.06818 R10 2.88465 -0.00030 -0.00119 0.00148 0.00029 2.88494 R11 2.05973 0.00049 0.00024 0.00046 0.00069 2.06042 R12 2.87127 0.00087 -0.00043 0.00280 0.00237 2.87364 R13 2.68818 -0.00022 0.00087 -0.00247 -0.00160 2.68658 R14 2.05846 0.00041 0.00034 0.00005 0.00038 2.05884 R15 2.05659 0.00032 0.00026 0.00001 0.00027 2.05686 R16 2.06466 0.00045 0.00027 0.00029 0.00056 2.06521 R17 2.05742 0.00040 0.00027 0.00017 0.00044 2.05785 R18 2.05687 0.00040 0.00043 -0.00016 0.00027 2.05714 R19 2.05577 0.00037 0.00032 0.00001 0.00033 2.05609 R20 2.44933 -0.00015 0.00227 -0.00530 -0.00302 2.44631 R21 1.81014 0.00108 0.00065 -0.00014 0.00051 1.81065 A1 1.89469 -0.00012 0.00032 -0.00063 -0.00032 1.89437 A2 1.90564 -0.00008 0.00049 -0.00202 -0.00152 1.90412 A3 1.92566 0.00018 0.00011 0.00050 0.00061 1.92627 A4 1.89771 0.00003 0.00004 0.00020 0.00024 1.89796 A5 1.93048 0.00019 -0.00009 0.00135 0.00126 1.93174 A6 1.90924 -0.00021 -0.00086 0.00054 -0.00031 1.90893 A7 1.99003 -0.00048 -0.00001 -0.00418 -0.00420 1.98583 A8 1.95464 0.00023 0.00111 -0.00243 -0.00133 1.95331 A9 1.78136 0.00016 0.00001 0.00254 0.00256 1.78392 A10 1.98150 -0.00005 -0.00058 -0.00051 -0.00111 1.98039 A11 1.85580 0.00012 -0.00046 0.00255 0.00209 1.85789 A12 1.88288 0.00008 -0.00012 0.00327 0.00315 1.88603 A13 1.86754 0.00062 0.00085 0.00174 0.00259 1.87013 A14 1.89983 0.00052 -0.00010 0.00005 -0.00006 1.89977 A15 2.03910 -0.00182 -0.00330 0.00020 -0.00310 2.03600 A16 1.86758 -0.00026 0.00084 -0.00045 0.00039 1.86797 A17 1.87708 0.00058 0.00127 0.00060 0.00187 1.87895 A18 1.90528 0.00046 0.00076 -0.00210 -0.00133 1.90395 A19 1.90456 0.00006 0.00113 -0.00278 -0.00165 1.90292 A20 1.93548 0.00013 -0.00009 0.00068 0.00060 1.93607 A21 1.97052 -0.00080 -0.00192 -0.00018 -0.00210 1.96841 A22 1.89408 0.00000 0.00149 -0.00089 0.00060 1.89468 A23 1.81996 0.00000 -0.00057 0.00058 0.00001 1.81996 A24 1.93423 0.00062 0.00010 0.00240 0.00251 1.93674 A25 1.93778 0.00012 -0.00019 0.00102 0.00083 1.93861 A26 1.92363 -0.00013 -0.00071 0.00074 0.00003 1.92365 A27 1.92893 0.00019 0.00042 0.00000 0.00042 1.92935 A28 1.89722 -0.00002 0.00013 -0.00047 -0.00034 1.89688 A29 1.88126 -0.00011 0.00015 -0.00046 -0.00031 1.88095 A30 1.89381 -0.00006 0.00022 -0.00090 -0.00069 1.89312 A31 1.91983 -0.00005 -0.00013 0.00010 -0.00003 1.91979 A32 1.91297 -0.00021 -0.00017 -0.00057 -0.00073 1.91223 A33 1.93871 0.00028 -0.00042 0.00196 0.00154 1.94025 A34 1.88847 0.00018 0.00058 -0.00006 0.00052 1.88899 A35 1.89870 -0.00015 0.00012 -0.00101 -0.00089 1.89781 A36 1.90436 -0.00006 0.00005 -0.00047 -0.00043 1.90393 A37 1.98605 -0.00080 -0.00423 0.00639 0.00216 1.98820 A38 1.89170 0.00028 -0.00183 0.00500 0.00317 1.89486 D1 3.03938 0.00021 0.00311 0.00189 0.00500 3.04438 D2 -0.96358 -0.00009 0.00331 -0.00493 -0.00161 -0.96520 D3 1.04611 0.00019 0.00365 -0.00078 0.00287 1.04898 D4 0.94272 0.00011 0.00270 0.00149 0.00419 0.94691 D5 -3.06024 -0.00018 0.00291 -0.00533 -0.00243 -3.06266 D6 -1.05055 0.00009 0.00325 -0.00118 0.00206 -1.04849 D7 -1.14715 0.00009 0.00325 0.00006 0.00331 -1.14385 D8 1.13308 -0.00021 0.00345 -0.00677 -0.00331 1.12977 D9 -3.14042 0.00007 0.00379 -0.00262 0.00118 -3.13924 D10 -2.75605 -0.00027 -0.01095 -0.01623 -0.02717 -2.78323 D11 -0.74348 0.00001 -0.00956 -0.01583 -0.02539 -0.76887 D12 1.42347 -0.00031 -0.01109 -0.01847 -0.02956 1.39391 D13 1.26021 -0.00010 -0.01199 -0.00831 -0.02031 1.23990 D14 -3.01040 0.00018 -0.01061 -0.00791 -0.01852 -3.02893 D15 -0.84345 -0.00015 -0.01214 -0.01056 -0.02270 -0.86615 D16 -0.80731 -0.00024 -0.01122 -0.01372 -0.02493 -0.83224 D17 1.20526 0.00004 -0.00983 -0.01331 -0.02315 1.18212 D18 -2.91097 -0.00029 -0.01136 -0.01596 -0.02732 -2.93830 D19 1.03830 0.00028 -0.00320 0.00549 0.00229 1.04059 D20 -1.03599 0.00022 -0.00373 0.00586 0.00213 -1.03386 D21 3.14147 0.00025 -0.00341 0.00556 0.00215 -3.13956 D22 -2.96030 -0.00023 -0.00272 -0.00316 -0.00588 -2.96619 D23 1.24860 -0.00029 -0.00325 -0.00280 -0.00605 1.24255 D24 -0.85713 -0.00026 -0.00293 -0.00309 -0.00602 -0.86315 D25 -0.90845 -0.00007 -0.00371 0.00185 -0.00185 -0.91030 D26 -2.98273 -0.00013 -0.00424 0.00222 -0.00202 -2.98475 D27 1.19473 -0.00010 -0.00391 0.00192 -0.00199 1.19274 D28 -3.06803 -0.00045 -0.00493 -0.04906 -0.05398 -3.12201 D29 1.12495 -0.00003 -0.00473 -0.04660 -0.05132 1.07363 D30 -1.00642 -0.00008 -0.00371 -0.04922 -0.05294 -1.05936 D31 0.99552 0.00001 -0.00271 0.02558 0.02287 1.01839 D32 3.08102 0.00012 -0.00021 0.02314 0.02293 3.10395 D33 -1.01956 0.00044 -0.00159 0.02672 0.02513 -0.99444 D34 -1.10308 -0.00004 -0.00261 0.02272 0.02011 -1.08297 D35 0.98241 0.00007 -0.00011 0.02028 0.02017 1.00259 D36 -3.11817 0.00039 -0.00149 0.02386 0.02237 -3.09580 D37 -3.12349 -0.00029 -0.00470 0.02402 0.01933 -3.10416 D38 -1.03800 -0.00018 -0.00219 0.02158 0.01939 -1.01860 D39 1.14461 0.00014 -0.00358 0.02517 0.02159 1.16620 D40 -1.03894 -0.00023 -0.00243 0.00421 0.00178 -1.03716 D41 3.14102 -0.00021 -0.00200 0.00365 0.00165 -3.14052 D42 1.04777 -0.00017 -0.00209 0.00429 0.00221 1.04998 D43 1.05283 -0.00009 -0.00015 0.00065 0.00050 1.05333 D44 -1.05040 -0.00006 0.00028 0.00008 0.00036 -1.05003 D45 3.13955 -0.00002 0.00020 0.00073 0.00093 3.14047 D46 3.04133 0.00024 0.00006 0.00213 0.00219 3.04352 D47 0.93810 0.00027 0.00050 0.00156 0.00206 0.94016 D48 -1.15514 0.00031 0.00041 0.00221 0.00262 -1.15252 D49 -1.22650 -0.00001 -0.00301 0.01280 0.00979 -1.21671 D50 2.99153 0.00034 -0.00302 0.01587 0.01285 3.00438 D51 0.95678 0.00004 -0.00450 0.01545 0.01095 0.96773 Item Value Threshold Converged? Maximum Force 0.001825 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.092056 0.001800 NO RMS Displacement 0.022284 0.001200 NO Predicted change in Energy=-5.958557D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.840474 2.198557 -0.466179 2 6 0 -0.914536 1.674491 -0.699456 3 1 0 -0.851538 1.546554 -1.779764 4 1 0 -0.072271 2.276704 -0.369394 5 6 0 -0.877592 0.330388 0.002134 6 6 0 0.327960 -0.530328 -0.377428 7 1 0 0.076525 -1.562795 -0.130719 8 1 0 0.467455 -0.484845 -1.461983 9 6 0 1.649956 -0.198696 0.310314 10 1 0 1.519766 -0.281566 1.389666 11 6 0 2.743500 -1.163464 -0.120732 12 1 0 2.477873 -2.191352 0.123969 13 1 0 3.679771 -0.917402 0.376822 14 1 0 2.900348 -1.107592 -1.200838 15 6 0 -1.074115 0.467998 1.500556 16 1 0 -2.035542 0.935113 1.708682 17 1 0 -0.291182 1.101174 1.914240 18 1 0 -1.043449 -0.502447 1.991598 19 8 0 -2.076160 -0.351366 -0.560007 20 8 0 -2.275944 -1.538627 -0.084293 21 8 0 2.052534 1.149738 0.108256 22 1 0 2.303940 1.258774 -0.809879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089232 0.000000 3 H 1.768788 1.089680 0.000000 4 H 1.772574 1.086745 1.769046 0.000000 5 C 2.153257 1.516643 2.157521 2.138860 0.000000 6 C 3.486660 2.551220 2.769693 2.835433 1.529135 7 H 4.234996 3.433028 3.639877 3.849787 2.124178 8 H 3.676793 2.674710 2.442807 3.018478 2.148812 9 C 4.304982 3.332429 3.697539 3.091225 2.600654 10 H 4.570163 3.757182 4.360091 3.489071 2.836733 11 C 5.695204 4.665848 4.798008 4.452545 3.919056 12 H 6.186090 5.208763 5.355476 5.168188 4.199186 13 H 6.394760 5.383673 5.590590 4.983670 4.739929 14 H 5.826298 4.748127 4.632094 4.580526 4.217553 15 C 2.729504 2.514189 3.460250 2.787799 1.517507 16 H 2.522769 2.757256 3.734298 3.157958 2.149151 17 H 3.044824 2.747484 3.762716 2.577746 2.143394 18 H 3.737826 3.463733 4.296325 3.773745 2.163121 19 O 2.562510 2.339425 2.567023 3.310386 1.489079 20 O 3.781800 3.543441 3.797617 4.415224 2.335824 21 O 4.072531 3.119498 3.486505 2.452141 3.044377 22 H 4.263507 3.247091 3.313689 2.622324 3.412243 6 7 8 9 10 6 C 0.000000 7 H 1.090905 0.000000 8 H 1.094435 1.757005 0.000000 9 C 1.526644 2.128606 2.149704 0.000000 10 H 2.145904 2.456840 3.046405 1.090329 0.000000 11 C 2.510297 2.696725 2.727611 1.520663 2.134613 12 H 2.762703 2.495280 3.077206 2.165837 2.483393 13 H 3.457362 3.695607 3.726565 2.154323 2.468959 14 H 2.761959 3.053906 2.524873 2.161748 3.049432 15 C 2.547409 2.847658 3.472893 3.046592 2.702288 16 H 3.476422 3.752835 4.281868 4.101688 3.771245 17 H 2.880430 3.378431 3.806556 2.833771 2.338093 18 H 2.737485 2.623530 3.769663 3.189578 2.642193 19 O 2.417676 2.507170 2.702102 3.829453 4.091061 20 O 2.807651 2.353050 3.245723 4.166991 4.261474 21 O 2.456148 3.364455 2.765861 1.421679 1.993611 22 H 2.700444 3.658400 2.614981 1.951089 2.797422 11 12 13 14 15 11 C 0.000000 12 H 1.089491 0.000000 13 H 1.088443 1.769588 0.000000 14 H 1.092864 1.762990 1.769939 0.000000 15 C 4.456953 4.645832 5.077553 5.057309 0.000000 16 H 5.530825 5.714632 6.153898 6.082841 1.088969 17 H 4.298720 4.659771 4.712406 4.976768 1.088591 18 H 4.386327 4.328989 5.008842 5.109930 1.088038 19 O 4.907300 4.959092 5.859077 5.074266 2.433387 20 O 5.033576 4.802936 6.005754 5.312858 2.825364 21 O 2.425030 3.368091 2.644446 2.743729 3.489872 22 H 2.556437 3.578504 2.834944 2.471485 4.168296 16 17 18 19 20 16 H 0.000000 17 H 1.764262 0.000000 18 H 1.769426 1.772990 0.000000 19 O 2.608377 3.379041 2.756811 0.000000 20 O 3.064628 3.860306 2.627172 1.294529 0.000000 21 O 4.395428 2.959213 3.982688 4.443647 5.099029 22 H 5.027823 3.765676 4.706929 4.673356 5.415464 21 22 21 O 0.000000 22 H 0.958157 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 -1.850941 2.186276 -0.503023 2 6 0 -0.924691 1.661163 -0.732680 3 1 0 -0.867769 1.514455 -1.810938 4 1 0 -0.082456 2.271786 -0.418366 5 6 0 -0.879070 0.329729 -0.007831 6 6 0 0.327023 -0.533654 -0.379533 7 1 0 0.080501 -1.562426 -0.113207 8 1 0 0.459838 -0.506799 -1.465547 9 6 0 1.652026 -0.185742 0.294237 10 1 0 1.528608 -0.250039 1.375648 11 6 0 2.746150 -1.154424 -0.126434 12 1 0 2.485409 -2.178698 0.137890 13 1 0 3.684576 -0.896649 0.361026 14 1 0 2.896310 -1.117048 -1.208287 15 6 0 -1.067030 0.493031 1.489110 16 1 0 -2.028730 0.960646 1.694836 17 1 0 -0.283725 1.135892 1.886847 18 1 0 -1.030193 -0.468527 1.996923 19 8 0 -2.078732 -0.365645 -0.550622 20 8 0 -2.271713 -1.544994 -0.052926 21 8 0 2.048908 1.160216 0.066087 22 1 0 2.294423 1.253899 -0.855331 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4592677 1.0429817 0.8913425 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 506.2568093946 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 = 506.2414966861 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005918 0.000543 0.000394 Ang= 0.68 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) = -462.050853465 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 -0.000290739 0.000155796 0.000011229 2 6 -0.000184357 -0.000083285 -0.000108456 3 1 -0.000061016 -0.000063442 -0.000225270 4 1 -0.000019560 0.000028635 0.000235937 5 6 0.000603927 -0.000449830 -0.000351563 6 6 0.000236167 0.000002268 -0.000074406 7 1 -0.000013560 -0.000144377 -0.000014968 8 1 -0.000191720 0.000043697 -0.000296542 9 6 -0.000231294 0.000245628 0.000191495 10 1 -0.000086840 0.000162705 0.000327080 11 6 -0.000197729 0.000085366 -0.000145836 12 1 -0.000125509 -0.000241173 0.000076127 13 1 0.000170087 0.000118250 0.000154357 14 1 0.000073067 0.000019481 -0.000216781 15 6 -0.000145613 -0.000157008 -0.000245717 16 1 -0.000268616 0.000089590 0.000019578 17 1 0.000306709 0.000038493 0.000066067 18 1 -0.000033836 -0.000427818 0.000117831 19 8 0.000137134 0.001816060 -0.000830027 20 8 -0.000106317 -0.001152030 0.001177490 21 8 0.000341198 -0.000071882 0.000948167 22 1 0.000088419 -0.000015122 -0.000815792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001816060 RMS 0.000401604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001505617 RMS 0.000277178 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= -7.10D-06 DEPred=-5.96D-05 R= 1.19D-01 Trust test= 1.19D-01 RLast= 1.37D-01 DXMaxT set to 4.55D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00240 0.00263 0.00360 0.00407 0.00427 Eigenvalues --- 0.00601 0.01042 0.03147 0.03496 0.04123 Eigenvalues --- 0.04717 0.04825 0.05561 0.05596 0.05622 Eigenvalues --- 0.05676 0.05737 0.05799 0.06244 0.07194 Eigenvalues --- 0.07732 0.08936 0.12664 0.15300 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16026 0.16097 0.16398 0.17177 Eigenvalues --- 0.18084 0.20406 0.23088 0.25328 0.27635 Eigenvalues --- 0.28788 0.29500 0.29784 0.30120 0.33692 Eigenvalues --- 0.33809 0.34068 0.34112 0.34150 0.34184 Eigenvalues --- 0.34205 0.34227 0.34260 0.34329 0.34562 Eigenvalues --- 0.34943 0.37197 0.40005 0.53735 0.55993 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.86679049D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49201 0.41869 0.08930 Iteration 1 RMS(Cart)= 0.01122007 RMS(Int)= 0.00022311 Iteration 2 RMS(Cart)= 0.00021725 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05835 0.00032 -0.00008 0.00068 0.00060 2.05895 R2 2.05920 0.00023 -0.00014 0.00064 0.00050 2.05970 R3 2.05365 0.00007 -0.00024 0.00069 0.00045 2.05409 R4 2.86604 0.00009 -0.00123 0.00190 0.00067 2.86671 R5 2.88965 -0.00010 -0.00122 0.00132 0.00010 2.88974 R6 2.86767 -0.00006 -0.00151 0.00212 0.00062 2.86829 R7 2.81395 -0.00046 0.00217 -0.00344 -0.00127 2.81269 R8 2.06151 0.00014 -0.00017 0.00061 0.00044 2.06195 R9 2.06818 0.00027 -0.00023 0.00083 0.00060 2.06878 R10 2.88494 0.00032 -0.00056 0.00110 0.00054 2.88548 R11 2.06042 0.00032 -0.00027 0.00095 0.00068 2.06111 R12 2.87364 -0.00001 -0.00135 0.00209 0.00073 2.87437 R13 2.68658 0.00002 0.00111 -0.00133 -0.00021 2.68637 R14 2.05884 0.00028 -0.00008 0.00064 0.00057 2.05940 R15 2.05686 0.00024 -0.00005 0.00052 0.00048 2.05734 R16 2.06521 0.00023 -0.00019 0.00073 0.00054 2.06576 R17 2.05785 0.00028 -0.00013 0.00070 0.00057 2.05842 R18 2.05714 0.00027 0.00001 0.00051 0.00052 2.05766 R19 2.05609 0.00043 -0.00006 0.00079 0.00074 2.05683 R20 2.44631 0.00151 0.00232 -0.00168 0.00064 2.44694 R21 1.81065 0.00080 -0.00004 0.00104 0.00101 1.81166 A1 1.89437 -0.00004 0.00027 -0.00051 -0.00024 1.89413 A2 1.90412 0.00000 0.00094 -0.00152 -0.00058 1.90354 A3 1.92627 0.00004 -0.00027 0.00047 0.00020 1.92647 A4 1.89796 0.00015 -0.00011 0.00085 0.00074 1.89870 A5 1.93174 -0.00001 -0.00067 0.00112 0.00045 1.93219 A6 1.90893 -0.00015 -0.00014 -0.00043 -0.00057 1.90836 A7 1.98583 0.00022 0.00213 -0.00178 0.00035 1.98618 A8 1.95331 0.00028 0.00106 -0.00055 0.00052 1.95383 A9 1.78392 -0.00021 -0.00130 0.00140 0.00010 1.78402 A10 1.98039 -0.00038 0.00036 -0.00158 -0.00121 1.97919 A11 1.85789 0.00038 -0.00122 0.00289 0.00166 1.85955 A12 1.88603 -0.00029 -0.00164 0.00033 -0.00131 1.88472 A13 1.87013 -0.00001 -0.00102 0.00087 -0.00015 1.86997 A14 1.89977 -0.00005 -0.00001 0.00045 0.00045 1.90022 A15 2.03600 -0.00013 0.00043 -0.00193 -0.00150 2.03451 A16 1.86797 -0.00003 0.00009 -0.00004 0.00006 1.86803 A17 1.87895 -0.00007 -0.00051 0.00019 -0.00032 1.87863 A18 1.90395 0.00029 0.00094 0.00059 0.00153 1.90548 A19 1.90292 0.00000 0.00123 -0.00148 -0.00025 1.90267 A20 1.93607 -0.00038 -0.00033 -0.00034 -0.00067 1.93540 A21 1.96841 0.00054 0.00040 0.00016 0.00056 1.96897 A22 1.89468 0.00019 0.00021 0.00033 0.00054 1.89522 A23 1.81996 -0.00012 -0.00020 -0.00004 -0.00024 1.81972 A24 1.93674 -0.00021 -0.00124 0.00133 0.00009 1.93683 A25 1.93861 -0.00007 -0.00049 0.00053 0.00004 1.93865 A26 1.92365 -0.00012 -0.00026 -0.00020 -0.00046 1.92320 A27 1.92935 0.00007 -0.00007 0.00052 0.00045 1.92981 A28 1.89688 0.00008 0.00022 -0.00018 0.00004 1.89692 A29 1.88095 0.00002 0.00021 -0.00014 0.00007 1.88102 A30 1.89312 0.00002 0.00042 -0.00056 -0.00014 1.89298 A31 1.91979 0.00000 -0.00003 0.00009 0.00006 1.91985 A32 1.91223 -0.00006 0.00031 -0.00062 -0.00031 1.91193 A33 1.94025 -0.00012 -0.00093 0.00088 -0.00005 1.94020 A34 1.88899 0.00010 -0.00006 0.00083 0.00076 1.88976 A35 1.89781 0.00003 0.00049 -0.00078 -0.00029 1.89752 A36 1.90393 0.00005 0.00023 -0.00039 -0.00016 1.90377 A37 1.98820 -0.00118 -0.00256 0.00065 -0.00191 1.98629 A38 1.89486 -0.00025 -0.00224 0.00231 0.00006 1.89493 D1 3.04438 0.00015 -0.00146 -0.00014 -0.00160 3.04278 D2 -0.96520 0.00006 0.00197 -0.00449 -0.00252 -0.96772 D3 1.04898 -0.00027 -0.00019 -0.00357 -0.00377 1.04522 D4 0.94691 0.00017 -0.00119 -0.00053 -0.00172 0.94519 D5 -3.06266 0.00008 0.00224 -0.00488 -0.00264 -3.06530 D6 -1.04849 -0.00025 0.00008 -0.00396 -0.00388 -1.05237 D7 -1.14385 0.00008 -0.00055 -0.00200 -0.00255 -1.14640 D8 1.12977 -0.00001 0.00288 -0.00635 -0.00347 1.12629 D9 -3.13924 -0.00034 0.00071 -0.00543 -0.00472 3.13923 D10 -2.78323 0.00008 0.01001 -0.00795 0.00206 -2.78117 D11 -0.76887 0.00001 0.00958 -0.00731 0.00227 -0.76660 D12 1.39391 0.00027 0.01118 -0.00760 0.00358 1.39748 D13 1.23990 -0.00017 0.00616 -0.00405 0.00212 1.24202 D14 -3.02893 -0.00024 0.00574 -0.00341 0.00233 -3.02660 D15 -0.86615 0.00002 0.00733 -0.00369 0.00364 -0.86252 D16 -0.83224 0.00016 0.00878 -0.00545 0.00334 -0.82891 D17 1.18212 0.00009 0.00835 -0.00481 0.00355 1.18566 D18 -2.93830 0.00035 0.00995 -0.00509 0.00486 -2.93344 D19 1.04059 -0.00016 -0.00227 -0.00250 -0.00477 1.03582 D20 -1.03386 -0.00025 -0.00237 -0.00318 -0.00555 -1.03941 D21 -3.13956 -0.00020 -0.00227 -0.00285 -0.00512 3.13850 D22 -2.96619 0.00006 0.00205 -0.00694 -0.00489 -2.97108 D23 1.24255 -0.00003 0.00195 -0.00762 -0.00568 1.23688 D24 -0.86315 0.00003 0.00204 -0.00729 -0.00525 -0.86839 D25 -0.91030 0.00011 -0.00034 -0.00407 -0.00441 -0.91472 D26 -2.98475 0.00002 -0.00044 -0.00476 -0.00520 -2.98995 D27 1.19274 0.00007 -0.00034 -0.00443 -0.00477 1.18797 D28 -3.12201 0.00042 0.02572 0.02535 0.05107 -3.07094 D29 1.07363 0.00012 0.02444 0.02551 0.04994 1.12357 D30 -1.05936 0.00052 0.02561 0.02555 0.05116 -1.00820 D31 1.01839 -0.00010 -0.01256 0.00460 -0.00795 1.01043 D32 3.10395 -0.00010 -0.01172 0.00387 -0.00785 3.09610 D33 -0.99444 -0.00027 -0.01332 0.00549 -0.00783 -1.00226 D34 -1.08297 0.00005 -0.01112 0.00461 -0.00652 -1.08949 D35 1.00259 0.00005 -0.01029 0.00387 -0.00641 0.99617 D36 -3.09580 -0.00012 -0.01188 0.00549 -0.00639 -3.10219 D37 -3.10416 -0.00003 -0.01145 0.00424 -0.00720 -3.11137 D38 -1.01860 -0.00002 -0.01061 0.00351 -0.00710 -1.02571 D39 1.16620 -0.00019 -0.01221 0.00513 -0.00708 1.15912 D40 -1.03716 0.00012 -0.00175 0.00339 0.00164 -1.03552 D41 -3.14052 0.00014 -0.00153 0.00340 0.00187 -3.13866 D42 1.04998 0.00015 -0.00184 0.00389 0.00205 1.05203 D43 1.05333 0.00000 -0.00031 0.00157 0.00127 1.05460 D44 -1.05003 0.00003 -0.00009 0.00158 0.00150 -1.04854 D45 3.14047 0.00003 -0.00040 0.00208 0.00168 -3.14104 D46 3.04352 -0.00015 -0.00109 0.00243 0.00134 3.04486 D47 0.94016 -0.00012 -0.00087 0.00244 0.00157 0.94173 D48 -1.15252 -0.00012 -0.00119 0.00294 0.00175 -1.15077 D49 -1.21671 0.00021 -0.00602 0.01091 0.00489 -1.21182 D50 3.00438 0.00001 -0.00758 0.01263 0.00505 3.00943 D51 0.96773 -0.00005 -0.00712 0.01162 0.00451 0.97223 Item Value Threshold Converged? Maximum Force 0.001506 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.072356 0.001800 NO RMS Displacement 0.011220 0.001200 NO Predicted change in Energy=-3.848055D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.845481 2.194907 -0.467561 2 6 0 -0.917167 1.674498 -0.701060 3 1 0 -0.852260 1.550210 -1.781949 4 1 0 -0.077662 2.278859 -0.367137 5 6 0 -0.876246 0.328307 -0.002941 6 6 0 0.331565 -0.528345 -0.384717 7 1 0 0.081810 -1.562520 -0.142459 8 1 0 0.472733 -0.478191 -1.469168 9 6 0 1.650849 -0.196394 0.308688 10 1 0 1.515257 -0.277229 1.387895 11 6 0 2.745278 -1.163471 -0.116264 12 1 0 2.476573 -2.191089 0.127541 13 1 0 3.679267 -0.918490 0.386635 14 1 0 2.908596 -1.108391 -1.195743 15 6 0 -1.071588 0.460681 1.496439 16 1 0 -2.032106 0.929254 1.707056 17 1 0 -0.286211 1.090094 1.911960 18 1 0 -1.043110 -0.512093 1.983854 19 8 0 -2.074155 -0.354005 -0.564035 20 8 0 -2.302949 -1.518470 -0.046004 21 8 0 2.055966 1.151151 0.106573 22 1 0 2.307865 1.259741 -0.812036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089548 0.000000 3 H 1.769107 1.089945 0.000000 4 H 1.772658 1.086980 1.769923 0.000000 5 C 2.153947 1.516996 2.158354 2.138932 0.000000 6 C 3.487477 2.551847 2.770215 2.836930 1.529187 7 H 4.235375 3.433406 3.639986 3.851247 2.124279 8 H 3.677335 2.675048 2.442918 3.019724 2.149419 9 C 4.306415 3.333847 3.699587 3.093763 2.599736 10 H 4.566042 3.753620 4.358048 3.485845 2.832028 11 C 5.698876 4.670071 4.804254 4.458875 3.918377 12 H 6.186378 5.210261 5.359534 5.171969 4.195924 13 H 6.398886 5.388309 5.597498 4.990565 4.739089 14 H 5.834662 4.756642 4.642826 4.591056 4.220415 15 C 2.731985 2.515194 3.461648 2.786858 1.517835 16 H 2.523027 2.756356 3.735074 3.153341 2.149707 17 H 3.051893 2.750910 3.765246 2.578941 2.143667 18 H 3.739129 3.464940 4.297766 3.774740 2.163671 19 O 2.560967 2.339278 2.569509 3.310095 1.488409 20 O 3.765124 3.541826 3.812453 4.413019 2.334078 21 O 4.079258 3.125009 3.490493 2.459369 3.047446 22 H 4.271239 3.253486 3.318357 2.631972 3.414786 6 7 8 9 10 6 C 0.000000 7 H 1.091139 0.000000 8 H 1.094750 1.757483 0.000000 9 C 1.526929 2.128782 2.151311 0.000000 10 H 2.146238 2.459415 3.047958 1.090691 0.000000 11 C 2.510271 2.693323 2.732109 1.521052 2.135619 12 H 2.761917 2.490560 3.082025 2.166436 2.485051 13 H 3.457500 3.692751 3.730915 2.154525 2.469144 14 H 2.763205 3.050632 2.530877 2.162632 3.050804 15 C 2.546716 2.847746 3.472929 3.042066 2.692223 16 H 3.476643 3.754767 4.282933 4.097154 3.760485 17 H 2.876754 3.375268 3.803622 2.824488 2.321531 18 H 2.738636 2.624890 3.771245 3.187987 2.637342 19 O 2.418685 2.507273 2.705795 3.829117 4.086539 20 O 2.834738 2.387116 3.288159 4.184042 4.263267 21 O 2.456752 3.365013 2.764840 1.421565 1.993595 22 H 2.699187 3.656338 2.611501 1.951415 2.798249 11 12 13 14 15 11 C 0.000000 12 H 1.089790 0.000000 13 H 1.088696 1.770060 0.000000 14 H 1.093152 1.763508 1.770288 0.000000 15 C 4.450523 4.636294 5.069951 5.054869 0.000000 16 H 5.525159 5.706101 6.146336 6.081839 1.089272 17 H 4.287444 4.645782 4.699579 4.969702 1.088869 18 H 4.380259 4.318923 5.001711 5.106994 1.088428 19 O 4.907410 4.956035 5.858693 5.078972 2.431956 20 O 5.061182 4.829738 6.027775 5.352594 2.795070 21 O 2.425342 3.368667 2.645176 2.743818 3.491428 22 H 2.558786 3.580433 2.839410 2.473087 4.169923 16 17 18 19 20 16 H 0.000000 17 H 1.765221 0.000000 18 H 1.769805 1.773434 0.000000 19 O 2.608903 3.378271 2.753141 0.000000 20 O 3.022900 3.834770 2.592357 1.294867 0.000000 21 O 4.395806 2.957861 3.986833 4.446696 5.113736 22 H 5.028955 3.765390 4.710141 4.676299 5.437358 21 22 21 O 0.000000 22 H 0.958690 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 -1.851701 2.189538 -0.479046 2 6 0 -0.922881 1.670835 -0.714324 3 1 0 -0.861538 1.543456 -1.795061 4 1 0 -0.083757 2.278376 -0.385247 5 6 0 -0.875945 0.326867 -0.012312 6 6 0 0.332712 -0.527798 -0.395860 7 1 0 0.086523 -1.561882 -0.149595 8 1 0 0.469848 -0.480550 -1.480959 9 6 0 1.653611 -0.190338 0.291785 10 1 0 1.522112 -0.268269 1.371711 11 6 0 2.749019 -1.155852 -0.134199 12 1 0 2.483870 -2.183423 0.113662 13 1 0 3.684170 -0.906934 0.364593 14 1 0 2.908310 -1.103605 -1.214420 15 6 0 -1.066239 0.463257 1.487358 16 1 0 -2.027209 0.929970 1.700024 17 1 0 -0.281013 1.095954 1.898151 18 1 0 -1.033475 -0.507966 1.977590 19 8 0 -2.074084 -0.360238 -0.567031 20 8 0 -2.297981 -1.523724 -0.044680 21 8 0 2.054489 1.157637 0.084160 22 1 0 2.302800 1.264108 -0.835673 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4729090 1.0382622 0.8896489 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 506.1435848402 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 = 506.1282726347 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 Initial guess from the checkpoint file: "c5t-oh-avtz-r12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005697 0.000278 0.001086 Ang= -0.67 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) = -462.050882481 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 -0.000101358 -0.000012279 0.000008057 2 6 -0.000070162 -0.000041753 -0.000010740 3 1 -0.000026085 -0.000039979 -0.000060717 4 1 -0.000026940 -0.000037783 0.000052415 5 6 -0.000090726 0.000136219 0.000354274 6 6 -0.000212711 -0.000135002 -0.000183492 7 1 -0.000028125 -0.000160741 0.000016986 8 1 -0.000098475 -0.000003337 -0.000049199 9 6 -0.000039951 -0.000067444 0.000120161 10 1 0.000012831 0.000066575 0.000010145 11 6 -0.000109559 0.000108205 -0.000074286 12 1 -0.000068066 -0.000050828 0.000048466 13 1 0.000047925 0.000059444 0.000053117 14 1 0.000003243 0.000032088 -0.000027101 15 6 0.000166798 0.000051931 -0.000007957 16 1 -0.000063668 0.000016520 -0.000018076 17 1 0.000043169 0.000051194 0.000000081 18 1 -0.000012100 -0.000038364 -0.000056932 19 8 0.000236087 0.001441362 -0.000834990 20 8 0.000198899 -0.001254921 0.000565347 21 8 0.000288645 -0.000039068 0.000391818 22 1 -0.000049672 -0.000082040 -0.000297377 ------------------------------------------------------------------- Cartesian Forces: Max 0.001441362 RMS 0.000289623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001319382 RMS 0.000196325 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= -2.90D-05 DEPred=-3.85D-05 R= 7.54D-01 TightC=F SS= 1.41D+00 RLast= 9.34D-02 DXNew= 7.6561D-01 2.8011D-01 Trust test= 7.54D-01 RLast= 9.34D-02 DXMaxT set to 4.55D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00260 0.00344 0.00359 0.00388 0.00437 Eigenvalues --- 0.00833 0.00915 0.03119 0.03842 0.04126 Eigenvalues --- 0.04717 0.04861 0.05558 0.05597 0.05614 Eigenvalues --- 0.05676 0.05698 0.05794 0.06225 0.07432 Eigenvalues --- 0.08089 0.08921 0.12611 0.15380 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16179 0.16899 0.17763 Eigenvalues --- 0.18316 0.20078 0.23949 0.25751 0.26558 Eigenvalues --- 0.28674 0.29523 0.29790 0.30996 0.33653 Eigenvalues --- 0.33780 0.33940 0.34077 0.34116 0.34171 Eigenvalues --- 0.34207 0.34228 0.34257 0.34288 0.34420 Eigenvalues --- 0.34908 0.36733 0.39917 0.52685 0.60387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-7.97081292D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.54541 0.20943 0.17803 0.06712 Iteration 1 RMS(Cart)= 0.00822786 RMS(Int)= 0.00005544 Iteration 2 RMS(Cart)= 0.00005717 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05895 0.00008 -0.00029 0.00077 0.00048 2.05942 R2 2.05970 0.00006 -0.00027 0.00068 0.00041 2.06011 R3 2.05409 -0.00003 -0.00027 0.00055 0.00028 2.05437 R4 2.86671 -0.00010 -0.00098 0.00140 0.00043 2.86713 R5 2.88974 -0.00005 -0.00080 0.00099 0.00019 2.88994 R6 2.86829 -0.00009 -0.00108 0.00157 0.00048 2.86878 R7 2.81269 -0.00033 0.00175 -0.00333 -0.00158 2.81111 R8 2.06195 0.00016 -0.00025 0.00078 0.00054 2.06249 R9 2.06878 0.00004 -0.00037 0.00080 0.00043 2.06921 R10 2.88548 0.00018 -0.00063 0.00133 0.00071 2.88618 R11 2.06111 0.00000 -0.00042 0.00086 0.00044 2.06155 R12 2.87437 -0.00018 -0.00103 0.00139 0.00036 2.87473 R13 2.68637 -0.00006 0.00072 -0.00108 -0.00037 2.68600 R14 2.05940 0.00008 -0.00026 0.00072 0.00045 2.05986 R15 2.05734 0.00008 -0.00022 0.00062 0.00040 2.05774 R16 2.06576 0.00003 -0.00031 0.00071 0.00039 2.06615 R17 2.05842 0.00006 -0.00030 0.00074 0.00044 2.05886 R18 2.05766 0.00006 -0.00019 0.00058 0.00039 2.05806 R19 2.05683 0.00001 -0.00033 0.00076 0.00043 2.05726 R20 2.44694 0.00132 0.00104 0.00001 0.00105 2.44799 R21 1.81166 0.00026 -0.00041 0.00125 0.00084 1.81250 A1 1.89413 0.00002 0.00027 -0.00049 -0.00022 1.89391 A2 1.90354 0.00005 0.00077 -0.00111 -0.00034 1.90319 A3 1.92647 -0.00005 -0.00021 0.00015 -0.00006 1.92641 A4 1.89870 0.00006 -0.00039 0.00110 0.00072 1.89942 A5 1.93219 -0.00002 -0.00054 0.00084 0.00030 1.93249 A6 1.90836 -0.00005 0.00011 -0.00050 -0.00039 1.90797 A7 1.98618 0.00037 0.00087 0.00029 0.00116 1.98734 A8 1.95383 -0.00016 0.00038 0.00005 0.00044 1.95427 A9 1.78402 -0.00004 -0.00067 0.00062 -0.00005 1.78397 A10 1.97919 -0.00009 0.00067 -0.00145 -0.00078 1.97841 A11 1.85955 -0.00037 -0.00139 0.00020 -0.00119 1.85837 A12 1.88472 0.00029 -0.00021 0.00057 0.00036 1.88507 A13 1.86997 -0.00010 -0.00034 -0.00031 -0.00066 1.86932 A14 1.90022 -0.00011 -0.00022 0.00063 0.00041 1.90063 A15 2.03451 0.00027 0.00058 -0.00083 -0.00025 2.03425 A16 1.86803 0.00003 0.00010 -0.00035 -0.00025 1.86778 A17 1.87863 -0.00013 0.00002 -0.00086 -0.00084 1.87778 A18 1.90548 0.00003 -0.00017 0.00167 0.00150 1.90698 A19 1.90267 0.00002 0.00081 -0.00082 -0.00001 1.90266 A20 1.93540 -0.00017 0.00014 -0.00093 -0.00079 1.93462 A21 1.96897 0.00028 -0.00024 0.00120 0.00096 1.96993 A22 1.89522 0.00007 -0.00001 0.00028 0.00028 1.89550 A23 1.81972 -0.00004 -0.00004 -0.00001 -0.00005 1.81967 A24 1.93683 -0.00016 -0.00063 0.00029 -0.00034 1.93649 A25 1.93865 -0.00007 -0.00027 0.00017 -0.00010 1.93855 A26 1.92320 -0.00005 0.00001 -0.00042 -0.00041 1.92279 A27 1.92981 0.00000 -0.00020 0.00048 0.00028 1.93009 A28 1.89692 0.00006 0.00010 0.00002 0.00012 1.89703 A29 1.88102 0.00005 0.00009 0.00012 0.00021 1.88122 A30 1.89298 0.00003 0.00029 -0.00038 -0.00009 1.89290 A31 1.91985 -0.00003 -0.00005 -0.00003 -0.00008 1.91977 A32 1.91193 -0.00001 0.00028 -0.00048 -0.00020 1.91172 A33 1.94020 -0.00008 -0.00046 0.00035 -0.00012 1.94008 A34 1.88976 0.00002 -0.00032 0.00086 0.00054 1.89029 A35 1.89752 0.00004 0.00038 -0.00059 -0.00021 1.89732 A36 1.90377 0.00006 0.00019 -0.00009 0.00009 1.90387 A37 1.98629 -0.00088 -0.00076 -0.00163 -0.00240 1.98390 A38 1.89493 -0.00026 -0.00128 0.00092 -0.00036 1.89456 D1 3.04278 -0.00014 0.00031 -0.00343 -0.00312 3.03966 D2 -0.96772 -0.00008 0.00240 -0.00518 -0.00277 -0.97049 D3 1.04522 0.00016 0.00196 -0.00416 -0.00220 1.04302 D4 0.94519 -0.00011 0.00046 -0.00345 -0.00300 0.94219 D5 -3.06530 -0.00005 0.00255 -0.00520 -0.00265 -3.06796 D6 -1.05237 0.00019 0.00210 -0.00418 -0.00208 -1.05445 D7 -1.14640 -0.00014 0.00120 -0.00502 -0.00382 -1.15022 D8 1.12629 -0.00008 0.00329 -0.00677 -0.00348 1.12281 D9 3.13923 0.00016 0.00284 -0.00575 -0.00291 3.13632 D10 -2.78117 0.00007 0.00288 0.00285 0.00573 -2.77544 D11 -0.76660 -0.00001 0.00270 0.00260 0.00530 -0.76129 D12 1.39748 0.00014 0.00273 0.00475 0.00748 1.40497 D13 1.24202 0.00004 0.00090 0.00386 0.00475 1.24677 D14 -3.02660 -0.00004 0.00072 0.00361 0.00433 -3.02227 D15 -0.86252 0.00011 0.00075 0.00575 0.00651 -0.85601 D16 -0.82891 -0.00002 0.00168 0.00386 0.00554 -0.82337 D17 1.18566 -0.00010 0.00150 0.00361 0.00511 1.19078 D18 -2.93344 0.00005 0.00153 0.00576 0.00729 -2.92615 D19 1.03582 -0.00008 0.00077 -0.00334 -0.00257 1.03325 D20 -1.03941 -0.00009 0.00103 -0.00408 -0.00305 -1.04246 D21 3.13850 -0.00010 0.00091 -0.00387 -0.00296 3.13555 D22 -2.97108 0.00022 0.00296 -0.00419 -0.00123 -2.97231 D23 1.23688 0.00021 0.00322 -0.00493 -0.00171 1.23516 D24 -0.86839 0.00020 0.00310 -0.00472 -0.00162 -0.87001 D25 -0.91472 -0.00010 0.00150 -0.00443 -0.00293 -0.91765 D26 -2.98995 -0.00011 0.00176 -0.00517 -0.00342 -2.99337 D27 1.18797 -0.00013 0.00164 -0.00496 -0.00332 1.18464 D28 -3.07094 -0.00007 -0.01126 -0.00840 -0.01966 -3.09060 D29 1.12357 -0.00032 -0.01135 -0.00909 -0.02044 1.10313 D30 -1.00820 -0.00016 -0.01124 -0.00779 -0.01904 -1.02724 D31 1.01043 -0.00004 -0.00270 -0.00709 -0.00978 1.00065 D32 3.09610 -0.00004 -0.00211 -0.00783 -0.00993 3.08617 D33 -1.00226 -0.00017 -0.00302 -0.00726 -0.01027 -1.01254 D34 -1.08949 0.00001 -0.00265 -0.00548 -0.00812 -1.09761 D35 0.99617 0.00002 -0.00206 -0.00621 -0.00827 0.98790 D36 -3.10219 -0.00011 -0.00297 -0.00565 -0.00861 -3.11080 D37 -3.11137 0.00003 -0.00269 -0.00547 -0.00816 -3.11953 D38 -1.02571 0.00004 -0.00210 -0.00621 -0.00831 -1.03401 D39 1.15912 -0.00009 -0.00301 -0.00564 -0.00865 1.15047 D40 -1.03552 0.00004 -0.00181 0.00302 0.00121 -1.03431 D41 -3.13866 0.00005 -0.00177 0.00317 0.00140 -3.13726 D42 1.05203 0.00006 -0.00201 0.00360 0.00159 1.05362 D43 1.05460 0.00001 -0.00074 0.00163 0.00090 1.05550 D44 -1.04854 0.00002 -0.00070 0.00178 0.00108 -1.04745 D45 -3.14104 0.00003 -0.00094 0.00221 0.00127 -3.13976 D46 3.04486 -0.00008 -0.00113 0.00194 0.00081 3.04567 D47 0.94173 -0.00007 -0.00109 0.00209 0.00100 0.94272 D48 -1.15077 -0.00006 -0.00133 0.00252 0.00119 -1.14958 D49 -1.21182 0.00015 -0.00541 0.01188 0.00647 -1.20534 D50 3.00943 0.00000 -0.00623 0.01225 0.00602 3.01545 D51 0.97223 0.00001 -0.00590 0.01179 0.00589 0.97812 Item Value Threshold Converged? Maximum Force 0.001319 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.041402 0.001800 NO RMS Displacement 0.008229 0.001200 NO Predicted change in Energy=-1.255253D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.854980 2.193597 -0.465940 2 6 0 -0.924417 1.677281 -0.700745 3 1 0 -0.860331 1.553886 -1.782003 4 1 0 -0.087366 2.285269 -0.366770 5 6 0 -0.876756 0.330883 -0.002962 6 6 0 0.331616 -0.523441 -0.388571 7 1 0 0.081902 -1.558829 -0.150214 8 1 0 0.472616 -0.469343 -1.473086 9 6 0 1.650458 -0.194651 0.307997 10 1 0 1.511250 -0.271705 1.387254 11 6 0 2.741547 -1.168231 -0.111342 12 1 0 2.466695 -2.194164 0.133775 13 1 0 3.675009 -0.926645 0.394627 14 1 0 2.909262 -1.116150 -1.190505 15 6 0 -1.067077 0.461705 1.497459 16 1 0 -2.027390 0.929556 1.711777 17 1 0 -0.280167 1.090969 1.910842 18 1 0 -1.036666 -0.511819 1.983773 19 8 0 -2.073416 -0.354927 -0.560227 20 8 0 -2.281041 -1.530125 -0.056322 21 8 0 2.063006 1.150046 0.103324 22 1 0 2.313070 1.255850 -0.816574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089800 0.000000 3 H 1.769345 1.090162 0.000000 4 H 1.772766 1.087126 1.770672 0.000000 5 C 2.154293 1.517222 2.158934 2.138953 0.000000 6 C 3.488479 2.553086 2.770862 2.839872 1.529289 7 H 4.234608 3.433391 3.638618 3.853913 2.124081 8 H 3.677404 2.675109 2.442465 3.020829 2.149984 9 C 4.311706 3.339412 3.705340 3.102474 2.599941 10 H 4.565473 3.753766 4.359056 3.488594 2.828141 11 C 5.705759 4.677994 4.813996 4.471539 3.918061 12 H 6.187809 5.213843 5.365369 5.180647 4.192043 13 H 6.407595 5.397684 5.608927 5.005156 4.738989 14 H 5.846147 4.768671 4.657123 4.607383 4.223517 15 C 2.734077 2.515965 3.462727 2.785780 1.518091 16 H 2.523881 2.756068 3.736084 3.149923 2.150047 17 H 3.056946 2.753036 3.766695 2.578962 2.143897 18 H 3.740322 3.465747 4.298756 3.774908 2.163986 19 O 2.559605 2.338763 2.570580 3.309449 1.487573 20 O 3.770334 3.541633 3.808873 4.412008 2.331997 21 O 4.094347 3.138344 3.501920 2.476655 3.053609 22 H 4.286602 3.266855 3.330368 2.650306 3.419432 6 7 8 9 10 6 C 0.000000 7 H 1.091422 0.000000 8 H 1.094980 1.757734 0.000000 9 C 1.527303 2.128687 2.152911 0.000000 10 H 2.146733 2.462424 3.049487 1.090923 0.000000 11 C 2.510055 2.688455 2.736940 1.521242 2.136160 12 H 2.760928 2.484258 3.087614 2.166714 2.485947 13 H 3.457491 3.688757 3.735345 2.154559 2.469029 14 H 2.763813 3.045019 2.536820 2.163159 3.051617 15 C 2.546363 2.849129 3.472988 3.038194 2.682873 16 H 3.476719 3.756086 4.283726 4.094021 3.751042 17 H 2.875396 3.376459 3.801609 2.819441 2.310887 18 H 2.738677 2.627038 3.772216 3.182682 2.627807 19 O 2.417031 2.502576 2.707153 3.827106 4.080372 20 O 2.819535 2.364981 3.273393 4.168081 4.248411 21 O 2.457688 3.365570 2.763482 1.421371 1.993561 22 H 2.697261 3.653022 2.606640 1.951324 2.798785 11 12 13 14 15 11 C 0.000000 12 H 1.090030 0.000000 13 H 1.088908 1.770500 0.000000 14 H 1.093359 1.764001 1.770572 0.000000 15 C 4.444159 4.626102 5.062720 5.052331 0.000000 16 H 5.519713 5.696009 6.139847 6.081011 1.089504 17 H 4.280651 4.636305 4.691811 4.966104 1.089076 18 H 4.369815 4.304221 4.989724 5.100158 1.088657 19 O 4.903756 4.947427 5.855168 5.079743 2.431805 20 O 5.035909 4.797716 6.003504 5.328883 2.802736 21 O 2.425058 3.368625 2.645006 2.743317 3.494975 22 H 2.560686 3.581810 2.843443 2.474198 4.172626 16 17 18 19 20 16 H 0.000000 17 H 1.765919 0.000000 18 H 1.770050 1.773848 0.000000 19 O 2.610367 3.378245 2.751618 0.000000 20 O 3.039826 3.839708 2.597577 1.295422 0.000000 21 O 4.400805 2.959911 3.988215 4.451430 5.106814 22 H 5.033749 3.767077 4.710343 4.679911 5.426370 21 22 21 O 0.000000 22 H 0.959134 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 -1.867020 2.185934 -0.476768 2 6 0 -0.935641 1.672213 -0.714022 3 1 0 -0.876492 1.544392 -1.795047 4 1 0 -0.099301 2.284876 -0.386879 5 6 0 -0.879245 0.329040 -0.010696 6 6 0 0.330497 -0.522259 -0.398691 7 1 0 0.086011 -1.557566 -0.154625 8 1 0 0.465850 -0.472308 -1.484124 9 6 0 1.651521 -0.185357 0.289818 10 1 0 1.518021 -0.258280 1.370083 11 6 0 2.744277 -1.156511 -0.130803 12 1 0 2.474652 -2.182431 0.120108 13 1 0 3.679314 -0.909127 0.369424 14 1 0 2.906381 -1.108450 -1.211009 15 6 0 -1.062557 0.465613 1.490085 16 1 0 -2.023598 0.930666 1.707211 17 1 0 -0.276041 1.099701 1.896795 18 1 0 -1.025921 -0.505672 1.980428 19 8 0 -2.076003 -0.363800 -0.558982 20 8 0 -2.276525 -1.537603 -0.048984 21 8 0 2.057802 1.160029 0.077286 22 1 0 2.302841 1.262820 -0.844304 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4631434 1.0413157 0.8905777 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 506.1576269715 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 = 506.1423240044 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 Initial guess from the checkpoint file: "c5t-oh-avtz-r12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000407 -0.000604 -0.001143 Ang= 0.16 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) = -462.050891260 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 0.000041153 -0.000076552 0.000008618 2 6 0.000033013 -0.000078600 0.000122855 3 1 0.000024090 -0.000029749 0.000124743 4 1 -0.000017304 -0.000018669 -0.000054772 5 6 0.000213102 0.000092273 0.000077071 6 6 0.000126969 -0.000040056 0.000051316 7 1 0.000022551 0.000142923 -0.000026063 8 1 0.000009906 0.000038968 0.000123818 9 6 -0.000077054 -0.000350820 -0.000102337 10 1 0.000082984 -0.000006006 -0.000194170 11 6 -0.000002325 0.000062318 0.000007540 12 1 -0.000000833 0.000095756 0.000009153 13 1 -0.000042427 0.000007626 -0.000039470 14 1 -0.000046750 0.000028221 0.000110395 15 6 -0.000048122 0.000131017 -0.000057314 16 1 0.000079520 -0.000011330 -0.000028680 17 1 -0.000147702 -0.000004887 -0.000000600 18 1 0.000019681 0.000042123 -0.000142000 19 8 0.000005288 0.000736526 -0.000397367 20 8 -0.000261004 -0.000845109 0.000348180 21 8 0.000151168 0.000189528 -0.000084291 22 1 -0.000165905 -0.000105502 0.000143375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845109 RMS 0.000182101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000943125 RMS 0.000127559 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= -8.78D-06 DEPred=-1.26D-05 R= 6.99D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-02 DXNew= 7.6561D-01 1.4961D-01 Trust test= 6.99D-01 RLast= 4.99D-02 DXMaxT set to 4.55D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00261 0.00351 0.00374 0.00433 0.00458 Eigenvalues --- 0.00771 0.00863 0.03312 0.03829 0.04198 Eigenvalues --- 0.04736 0.04889 0.05556 0.05586 0.05618 Eigenvalues --- 0.05676 0.05738 0.05793 0.06463 0.07426 Eigenvalues --- 0.08148 0.08912 0.12624 0.15941 0.15973 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16119 0.16390 0.17085 0.17945 Eigenvalues --- 0.18710 0.20548 0.25176 0.26322 0.27526 Eigenvalues --- 0.29311 0.29591 0.30226 0.30891 0.33695 Eigenvalues --- 0.33824 0.33983 0.34105 0.34118 0.34186 Eigenvalues --- 0.34205 0.34228 0.34267 0.34385 0.34746 Eigenvalues --- 0.35804 0.36918 0.40001 0.51676 0.60803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.92245106D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64434 0.20009 0.05198 0.05717 0.04641 Iteration 1 RMS(Cart)= 0.00353433 RMS(Int)= 0.00000499 Iteration 2 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05942 -0.00007 -0.00025 0.00021 -0.00004 2.05939 R2 2.06011 -0.00012 -0.00023 0.00009 -0.00014 2.05997 R3 2.05437 -0.00004 -0.00016 0.00013 -0.00004 2.05433 R4 2.86713 -0.00027 -0.00060 0.00000 -0.00059 2.86654 R5 2.88994 0.00001 -0.00053 0.00053 0.00000 2.88994 R6 2.86878 -0.00020 -0.00066 0.00021 -0.00045 2.86833 R7 2.81111 0.00027 0.00135 -0.00075 0.00060 2.81171 R8 2.06249 -0.00015 -0.00025 0.00009 -0.00016 2.06233 R9 2.06921 -0.00012 -0.00027 0.00012 -0.00016 2.06905 R10 2.88618 -0.00018 -0.00058 0.00032 -0.00025 2.88593 R11 2.06155 -0.00020 -0.00029 -0.00003 -0.00032 2.06123 R12 2.87473 -0.00021 -0.00057 0.00006 -0.00050 2.87423 R13 2.68600 0.00007 0.00049 -0.00026 0.00022 2.68623 R14 2.05986 -0.00009 -0.00023 0.00016 -0.00007 2.05979 R15 2.05774 -0.00005 -0.00020 0.00019 -0.00001 2.05773 R16 2.06615 -0.00011 -0.00023 0.00009 -0.00015 2.06600 R17 2.05886 -0.00008 -0.00024 0.00017 -0.00007 2.05879 R18 2.05806 -0.00011 -0.00017 0.00006 -0.00011 2.05794 R19 2.05726 -0.00010 -0.00025 0.00013 -0.00012 2.05715 R20 2.44799 0.00094 0.00025 0.00124 0.00149 2.44948 R21 1.81250 -0.00019 -0.00039 0.00035 -0.00004 1.81246 A1 1.89391 0.00006 0.00021 -0.00006 0.00015 1.89406 A2 1.90319 0.00003 0.00046 -0.00017 0.00029 1.90348 A3 1.92641 -0.00006 -0.00005 -0.00020 -0.00025 1.92615 A4 1.89942 -0.00001 -0.00039 0.00037 -0.00002 1.89940 A5 1.93249 -0.00007 -0.00032 -0.00002 -0.00035 1.93214 A6 1.90797 0.00006 0.00011 0.00008 0.00019 1.90816 A7 1.98734 -0.00012 -0.00003 0.00002 -0.00002 1.98732 A8 1.95427 -0.00008 0.00010 -0.00042 -0.00032 1.95395 A9 1.78397 0.00004 -0.00026 -0.00011 -0.00038 1.78359 A10 1.97841 0.00020 0.00048 0.00046 0.00094 1.97935 A11 1.85837 0.00002 -0.00014 -0.00002 -0.00016 1.85821 A12 1.88507 -0.00008 -0.00027 0.00003 -0.00024 1.88484 A13 1.86932 -0.00003 0.00014 0.00014 0.00028 1.86960 A14 1.90063 -0.00008 -0.00023 -0.00052 -0.00075 1.89989 A15 2.03425 0.00018 0.00005 0.00058 0.00063 2.03488 A16 1.86778 0.00004 0.00019 -0.00015 0.00005 1.86782 A17 1.87778 -0.00001 0.00038 0.00001 0.00039 1.87818 A18 1.90698 -0.00011 -0.00050 -0.00010 -0.00059 1.90639 A19 1.90266 0.00006 0.00041 0.00033 0.00074 1.90340 A20 1.93462 0.00006 0.00031 -0.00030 0.00001 1.93463 A21 1.96993 -0.00009 -0.00056 0.00033 -0.00022 1.96971 A22 1.89550 -0.00005 0.00002 -0.00005 -0.00003 1.89547 A23 1.81967 0.00001 -0.00005 -0.00003 -0.00007 1.81960 A24 1.93649 0.00000 -0.00013 -0.00027 -0.00040 1.93609 A25 1.93855 -0.00004 -0.00009 -0.00011 -0.00020 1.93835 A26 1.92279 0.00001 0.00008 -0.00012 -0.00004 1.92275 A27 1.93009 -0.00006 -0.00014 -0.00006 -0.00020 1.92989 A28 1.89703 0.00002 0.00001 0.00015 0.00017 1.89720 A29 1.88122 0.00005 -0.00002 0.00025 0.00022 1.88145 A30 1.89290 0.00002 0.00016 -0.00010 0.00006 1.89296 A31 1.91977 -0.00001 0.00000 -0.00014 -0.00014 1.91963 A32 1.91172 0.00011 0.00017 0.00035 0.00051 1.91224 A33 1.94008 -0.00016 -0.00019 -0.00054 -0.00072 1.93936 A34 1.89029 -0.00006 -0.00026 0.00006 -0.00020 1.89010 A35 1.89732 0.00007 0.00023 -0.00003 0.00020 1.89752 A36 1.90387 0.00005 0.00004 0.00031 0.00035 1.90422 A37 1.98390 0.00024 0.00016 -0.00024 -0.00008 1.98382 A38 1.89456 -0.00021 -0.00054 -0.00057 -0.00111 1.89345 D1 3.03966 -0.00005 0.00140 -0.00230 -0.00090 3.03876 D2 -0.97049 0.00006 0.00214 -0.00201 0.00013 -0.97036 D3 1.04302 -0.00005 0.00173 -0.00222 -0.00049 1.04253 D4 0.94219 -0.00004 0.00139 -0.00209 -0.00070 0.94149 D5 -3.06796 0.00007 0.00213 -0.00180 0.00033 -3.06763 D6 -1.05445 -0.00004 0.00171 -0.00200 -0.00029 -1.05474 D7 -1.15022 -0.00002 0.00200 -0.00258 -0.00058 -1.15080 D8 1.12281 0.00009 0.00274 -0.00230 0.00045 1.12326 D9 3.13632 -0.00002 0.00233 -0.00250 -0.00017 3.13615 D10 -2.77544 0.00000 -0.00151 -0.00135 -0.00286 -2.77830 D11 -0.76129 -0.00001 -0.00133 -0.00171 -0.00304 -0.76434 D12 1.40497 -0.00009 -0.00215 -0.00184 -0.00399 1.40098 D13 1.24677 0.00003 -0.00207 -0.00120 -0.00327 1.24350 D14 -3.02227 0.00002 -0.00189 -0.00156 -0.00345 -3.02572 D15 -0.85601 -0.00005 -0.00271 -0.00169 -0.00440 -0.86041 D16 -0.82337 0.00000 -0.00193 -0.00149 -0.00342 -0.82678 D17 1.19078 -0.00001 -0.00174 -0.00185 -0.00359 1.18718 D18 -2.92615 -0.00008 -0.00256 -0.00198 -0.00455 -2.93069 D19 1.03325 0.00003 0.00084 0.00059 0.00143 1.03468 D20 -1.04246 0.00003 0.00106 0.00038 0.00144 -1.04102 D21 3.13555 0.00001 0.00101 0.00011 0.00112 3.13667 D22 -2.97231 -0.00004 0.00132 0.00065 0.00197 -2.97034 D23 1.23516 -0.00003 0.00153 0.00044 0.00198 1.23714 D24 -0.87001 -0.00006 0.00149 0.00017 0.00166 -0.86835 D25 -0.91765 0.00006 0.00126 0.00092 0.00217 -0.91548 D26 -2.99337 0.00007 0.00147 0.00071 0.00219 -2.99118 D27 1.18464 0.00004 0.00143 0.00044 0.00187 1.18651 D28 -3.09060 0.00004 0.00375 0.00036 0.00411 -3.08648 D29 1.10313 0.00015 0.00397 0.00040 0.00437 1.10750 D30 -1.02724 -0.00006 0.00363 -0.00015 0.00347 -1.02376 D31 1.00065 0.00007 0.00186 0.00185 0.00371 1.00436 D32 3.08617 0.00008 0.00234 0.00181 0.00415 3.09032 D33 -1.01254 0.00007 0.00198 0.00148 0.00346 -1.00908 D34 -1.09761 -0.00001 0.00135 0.00129 0.00264 -1.09498 D35 0.98790 0.00000 0.00183 0.00125 0.00308 0.99098 D36 -3.11080 -0.00001 0.00147 0.00092 0.00239 -3.10841 D37 -3.11953 0.00000 0.00117 0.00150 0.00268 -3.11685 D38 -1.03401 0.00002 0.00166 0.00146 0.00312 -1.03089 D39 1.15047 0.00000 0.00130 0.00113 0.00243 1.15290 D40 -1.03431 -0.00005 -0.00131 -0.00053 -0.00183 -1.03614 D41 -3.13726 -0.00006 -0.00132 -0.00057 -0.00189 -3.13915 D42 1.05362 -0.00005 -0.00149 -0.00033 -0.00181 1.05180 D43 1.05550 0.00002 -0.00059 -0.00034 -0.00093 1.05456 D44 -1.04745 0.00001 -0.00061 -0.00038 -0.00098 -1.04844 D45 -3.13976 0.00002 -0.00077 -0.00014 -0.00091 -3.14067 D46 3.04567 0.00001 -0.00071 -0.00054 -0.00125 3.04442 D47 0.94272 0.00000 -0.00072 -0.00058 -0.00131 0.94142 D48 -1.14958 0.00001 -0.00089 -0.00034 -0.00123 -1.15082 D49 -1.20534 0.00006 -0.00462 0.00808 0.00346 -1.20188 D50 3.01545 0.00003 -0.00480 0.00753 0.00272 3.01818 D51 0.97812 0.00008 -0.00474 0.00773 0.00299 0.98111 Item Value Threshold Converged? Maximum Force 0.000943 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.011026 0.001800 NO RMS Displacement 0.003534 0.001200 NO Predicted change in Energy=-3.297195D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.851752 2.193622 -0.467039 2 6 0 -0.920961 1.676823 -0.699774 3 1 0 -0.854496 1.553147 -1.780782 4 1 0 -0.084147 2.284125 -0.364023 5 6 0 -0.876099 0.330570 -0.002208 6 6 0 0.331889 -0.525155 -0.385916 7 1 0 0.081958 -1.559921 -0.145473 8 1 0 0.472211 -0.473102 -1.470534 9 6 0 1.651508 -0.195238 0.308349 10 1 0 1.515095 -0.272552 1.387774 11 6 0 2.742835 -1.166997 -0.113619 12 1 0 2.470355 -2.193153 0.133047 13 1 0 3.677392 -0.923390 0.389337 14 1 0 2.907029 -1.115137 -1.193256 15 6 0 -1.070204 0.461775 1.497455 16 1 0 -2.031342 0.929079 1.709067 17 1 0 -0.284997 1.091600 1.913058 18 1 0 -1.040572 -0.511875 1.983424 19 8 0 -2.072694 -0.353646 -0.562417 20 8 0 -2.285763 -1.527446 -0.055508 21 8 0 2.062235 1.150023 0.102904 22 1 0 2.307342 1.255861 -0.818300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089780 0.000000 3 H 1.769364 1.090087 0.000000 4 H 1.772915 1.087107 1.770585 0.000000 5 C 2.153818 1.516908 2.158353 2.138803 0.000000 6 C 3.488068 2.552811 2.769928 2.840003 1.529291 7 H 4.234587 3.433599 3.639007 3.853835 2.124230 8 H 3.676849 2.675289 2.441739 3.022615 2.149373 9 C 4.310535 3.337443 3.701537 3.100295 2.600330 10 H 4.567056 3.753970 4.357509 3.487545 2.830833 11 C 5.703411 4.674857 4.808264 4.468196 3.918137 12 H 6.187448 5.212612 5.362102 5.178666 4.193593 13 H 6.404731 5.393711 5.601844 5.000488 4.739198 14 H 5.841342 4.763620 4.649086 4.603232 4.221459 15 C 2.733010 2.515239 3.461857 2.785385 1.517854 16 H 2.523244 2.755827 3.735435 3.150464 2.149713 17 H 3.055165 2.752059 3.765874 2.578285 2.144018 18 H 3.739318 3.464717 4.297463 3.773974 2.163216 19 O 2.558611 2.338410 2.569879 3.309307 1.487893 20 O 3.768829 3.541907 3.809875 4.412524 2.332856 21 O 4.090627 3.133891 3.495440 2.472078 3.052271 22 H 4.277949 3.257791 3.318429 2.642521 3.414157 6 7 8 9 10 6 C 0.000000 7 H 1.091338 0.000000 8 H 1.094895 1.757629 0.000000 9 C 1.527168 2.128802 2.152295 0.000000 10 H 2.147034 2.462121 3.049221 1.090753 0.000000 11 C 2.509734 2.689920 2.734674 1.520976 2.135781 12 H 2.761263 2.486563 3.085876 2.166311 2.485069 13 H 3.457166 3.690303 3.732970 2.154291 2.469007 14 H 2.762467 3.045768 2.533265 2.162722 3.051089 15 C 2.546955 2.848499 3.473038 3.041933 2.689802 16 H 3.476868 3.755060 4.282960 4.097497 3.758239 17 H 2.877450 3.376798 3.803990 2.825082 2.318871 18 H 2.738174 2.625010 3.770920 3.186444 2.635053 19 O 2.417145 2.504290 2.704715 3.827925 4.084366 20 O 2.822386 2.369652 3.274196 4.172442 4.254919 21 O 2.457491 3.365558 2.763769 1.421489 1.993482 22 H 2.694696 3.651528 2.604309 1.950678 2.798297 11 12 13 14 15 11 C 0.000000 12 H 1.089994 0.000000 13 H 1.088901 1.770571 0.000000 14 H 1.093281 1.764053 1.770544 0.000000 15 C 4.448340 4.630962 5.068163 5.054202 0.000000 16 H 5.523449 5.700653 6.145158 6.081925 1.089467 17 H 4.286775 4.642198 4.699195 4.970704 1.089016 18 H 4.375036 4.310127 4.996963 5.102820 1.088596 19 O 4.904312 4.950429 5.856102 5.076955 2.431660 20 O 5.041835 4.806181 6.010157 5.331937 2.801121 21 O 2.424599 3.368129 2.643825 2.743110 3.497232 22 H 2.560560 3.581526 2.843336 2.474237 4.171464 16 17 18 19 20 16 H 0.000000 17 H 1.765714 0.000000 18 H 1.770098 1.773972 0.000000 19 O 2.608972 3.378250 2.751658 0.000000 20 O 3.035288 3.838973 2.595983 1.296211 0.000000 21 O 4.402948 2.964720 3.990698 4.449867 5.108720 22 H 5.031755 3.769286 4.709892 4.673404 5.424506 21 22 21 O 0.000000 22 H 0.959112 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 -1.862913 2.185831 -0.479950 2 6 0 -0.931246 1.671369 -0.714351 3 1 0 -0.869092 1.542792 -1.795043 4 1 0 -0.095220 2.283349 -0.385197 5 6 0 -0.878307 0.328628 -0.010609 6 6 0 0.331146 -0.524448 -0.395598 7 1 0 0.086122 -1.558973 -0.149141 8 1 0 0.466485 -0.477044 -1.481061 9 6 0 1.652581 -0.186358 0.291241 10 1 0 1.521220 -0.259033 1.371614 11 6 0 2.745636 -1.156080 -0.130941 12 1 0 2.478059 -2.182048 0.121798 13 1 0 3.681492 -0.906631 0.366708 14 1 0 2.904871 -1.108757 -1.211528 15 6 0 -1.066279 0.466257 1.489260 16 1 0 -2.028202 0.931012 1.702908 17 1 0 -0.281589 1.100949 1.898386 18 1 0 -1.030887 -0.504952 1.979710 19 8 0 -2.074813 -0.362662 -0.562257 20 8 0 -2.281283 -1.534813 -0.048843 21 8 0 2.057399 1.159416 0.077595 22 1 0 2.298044 1.261770 -0.845178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4654029 1.0405274 0.8902964 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 506.1405331184 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 = 506.1252262655 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 Initial guess from the checkpoint file: "c5t-oh-avtz-r12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000177 0.000331 0.000253 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -462.050895117 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 0.000042702 -0.000051377 -0.000008031 2 6 0.000022389 0.000026562 0.000027886 3 1 0.000010246 0.000012498 0.000054221 4 1 -0.000036546 -0.000016111 -0.000042140 5 6 0.000035778 0.000019235 0.000049993 6 6 0.000013461 0.000002162 0.000050168 7 1 0.000011345 0.000073310 -0.000017558 8 1 0.000003738 0.000008757 0.000053672 9 6 -0.000079516 -0.000142058 -0.000045712 10 1 -0.000020025 0.000007462 -0.000062166 11 6 0.000030359 -0.000019904 0.000024732 12 1 0.000016788 0.000052742 -0.000007529 13 1 -0.000047096 -0.000008054 -0.000029988 14 1 -0.000019918 0.000009856 0.000066877 15 6 0.000021191 0.000004303 -0.000001778 16 1 0.000060143 -0.000015397 -0.000017716 17 1 -0.000048354 -0.000024883 -0.000015956 18 1 0.000009274 0.000053141 -0.000043624 19 8 0.000008175 0.000108080 -0.000075873 20 8 -0.000066540 -0.000180720 0.000042002 21 8 0.000142093 0.000087373 -0.000118616 22 1 -0.000109688 -0.000006977 0.000117137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180720 RMS 0.000056615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190582 RMS 0.000040032 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.86D-06 DEPred=-3.30D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 7.6561D-01 5.5624D-02 Trust test= 1.17D+00 RLast= 1.85D-02 DXMaxT set to 4.55D-01 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00254 0.00342 0.00362 0.00431 0.00482 Eigenvalues --- 0.00629 0.00864 0.03349 0.03853 0.04223 Eigenvalues --- 0.04731 0.04875 0.05561 0.05605 0.05625 Eigenvalues --- 0.05679 0.05732 0.05795 0.06469 0.07444 Eigenvalues --- 0.08257 0.08918 0.12647 0.15751 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16015 0.16088 0.16354 0.17398 0.17909 Eigenvalues --- 0.19099 0.20480 0.24553 0.26070 0.27771 Eigenvalues --- 0.29133 0.29573 0.30067 0.31451 0.33695 Eigenvalues --- 0.33816 0.34021 0.34113 0.34176 0.34201 Eigenvalues --- 0.34228 0.34257 0.34341 0.34371 0.34647 Eigenvalues --- 0.35085 0.36896 0.39929 0.53450 0.55379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.72571784D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25814 -0.20838 -0.04355 0.00075 -0.00696 Iteration 1 RMS(Cart)= 0.00199993 RMS(Int)= 0.00000435 Iteration 2 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05939 -0.00006 0.00002 -0.00015 -0.00013 2.05926 R2 2.05997 -0.00005 -0.00001 -0.00013 -0.00014 2.05983 R3 2.05433 -0.00005 0.00001 -0.00013 -0.00012 2.05422 R4 2.86654 -0.00004 -0.00011 0.00001 -0.00011 2.86643 R5 2.88994 -0.00009 0.00002 -0.00028 -0.00026 2.88968 R6 2.86833 -0.00008 -0.00007 -0.00016 -0.00023 2.86810 R7 2.81171 0.00009 0.00005 -0.00009 -0.00004 2.81167 R8 2.06233 -0.00008 -0.00001 -0.00021 -0.00021 2.06212 R9 2.06905 -0.00005 -0.00001 -0.00010 -0.00011 2.06894 R10 2.88593 -0.00011 -0.00003 -0.00032 -0.00035 2.88558 R11 2.06123 -0.00006 -0.00005 -0.00012 -0.00017 2.06106 R12 2.87423 -0.00005 -0.00009 -0.00005 -0.00014 2.87409 R13 2.68623 0.00008 0.00003 0.00011 0.00013 2.68636 R14 2.05979 -0.00005 0.00001 -0.00012 -0.00011 2.05968 R15 2.05773 -0.00006 0.00002 -0.00015 -0.00012 2.05760 R16 2.06600 -0.00007 -0.00001 -0.00018 -0.00019 2.06581 R17 2.05879 -0.00006 0.00001 -0.00015 -0.00014 2.05865 R18 2.05794 -0.00005 0.00000 -0.00014 -0.00014 2.05780 R19 2.05715 -0.00007 0.00000 -0.00016 -0.00016 2.05699 R20 2.44948 0.00019 0.00042 0.00033 0.00075 2.45023 R21 1.81246 -0.00014 0.00004 -0.00020 -0.00016 1.81230 A1 1.89406 0.00001 0.00002 -0.00005 -0.00002 1.89404 A2 1.90348 0.00001 0.00004 -0.00001 0.00003 1.90351 A3 1.92615 -0.00004 -0.00006 -0.00027 -0.00033 1.92582 A4 1.89940 -0.00002 0.00004 -0.00007 -0.00003 1.89937 A5 1.93214 0.00000 -0.00006 0.00010 0.00004 1.93218 A6 1.90816 0.00004 0.00002 0.00030 0.00032 1.90848 A7 1.98732 0.00000 0.00003 -0.00011 -0.00008 1.98724 A8 1.95395 -0.00001 -0.00007 -0.00018 -0.00025 1.95371 A9 1.78359 0.00000 -0.00008 0.00015 0.00006 1.78366 A10 1.97935 -0.00001 0.00019 -0.00033 -0.00014 1.97921 A11 1.85821 -0.00001 -0.00007 0.00019 0.00012 1.85833 A12 1.88484 0.00002 -0.00003 0.00040 0.00037 1.88521 A13 1.86960 -0.00001 0.00006 -0.00005 0.00001 1.86961 A14 1.89989 0.00000 -0.00017 0.00005 -0.00012 1.89976 A15 2.03488 0.00001 0.00012 -0.00009 0.00003 2.03491 A16 1.86782 0.00000 0.00000 0.00004 0.00004 1.86787 A17 1.87818 0.00001 0.00007 0.00006 0.00013 1.87831 A18 1.90639 -0.00002 -0.00008 -0.00001 -0.00009 1.90630 A19 1.90340 -0.00001 0.00018 -0.00024 -0.00006 1.90335 A20 1.93463 0.00003 -0.00004 0.00008 0.00004 1.93467 A21 1.96971 -0.00002 -0.00002 0.00009 0.00007 1.96978 A22 1.89547 -0.00001 0.00001 -0.00003 -0.00002 1.89545 A23 1.81960 0.00001 -0.00002 0.00000 -0.00002 1.81958 A24 1.93609 0.00000 -0.00010 0.00008 -0.00002 1.93607 A25 1.93835 0.00000 -0.00005 0.00009 0.00004 1.93839 A26 1.92275 0.00000 -0.00003 -0.00002 -0.00006 1.92270 A27 1.92989 -0.00002 -0.00003 -0.00016 -0.00019 1.92970 A28 1.89720 0.00000 0.00005 0.00005 0.00009 1.89729 A29 1.88145 0.00001 0.00007 0.00010 0.00017 1.88161 A30 1.89296 0.00001 0.00001 -0.00005 -0.00004 1.89292 A31 1.91963 0.00000 -0.00004 -0.00004 -0.00008 1.91955 A32 1.91224 0.00001 0.00012 0.00001 0.00013 1.91236 A33 1.93936 -0.00002 -0.00018 -0.00011 -0.00029 1.93907 A34 1.89010 -0.00001 -0.00002 0.00001 -0.00001 1.89008 A35 1.89752 0.00002 0.00003 0.00011 0.00014 1.89766 A36 1.90422 0.00000 0.00009 0.00002 0.00012 1.90434 A37 1.98382 0.00012 -0.00014 0.00044 0.00031 1.98413 A38 1.89345 -0.00002 -0.00028 -0.00004 -0.00032 1.89314 D1 3.03876 0.00000 -0.00036 -0.00082 -0.00118 3.03758 D2 -0.97036 -0.00002 -0.00013 -0.00155 -0.00168 -0.97204 D3 1.04253 0.00000 -0.00024 -0.00108 -0.00132 1.04121 D4 0.94149 0.00000 -0.00031 -0.00065 -0.00096 0.94054 D5 -3.06763 -0.00001 -0.00008 -0.00138 -0.00146 -3.06908 D6 -1.05474 0.00001 -0.00019 -0.00091 -0.00110 -1.05584 D7 -1.15080 0.00001 -0.00033 -0.00081 -0.00115 -1.15195 D8 1.12326 -0.00001 -0.00010 -0.00154 -0.00165 1.12161 D9 3.13615 0.00001 -0.00021 -0.00108 -0.00129 3.13486 D10 -2.77830 0.00000 -0.00063 -0.00091 -0.00154 -2.77984 D11 -0.76434 0.00000 -0.00068 -0.00086 -0.00154 -0.76588 D12 1.40098 -0.00001 -0.00084 -0.00090 -0.00174 1.39924 D13 1.24350 0.00001 -0.00074 -0.00024 -0.00097 1.24252 D14 -3.02572 0.00001 -0.00079 -0.00019 -0.00098 -3.02670 D15 -0.86041 0.00000 -0.00095 -0.00023 -0.00118 -0.86159 D16 -0.82678 -0.00001 -0.00076 -0.00067 -0.00143 -0.82821 D17 1.18718 -0.00001 -0.00081 -0.00062 -0.00144 1.18575 D18 -2.93069 -0.00002 -0.00097 -0.00066 -0.00163 -2.93232 D19 1.03468 0.00000 0.00023 -0.00002 0.00020 1.03489 D20 -1.04102 0.00001 0.00020 -0.00001 0.00019 -1.04084 D21 3.13667 0.00001 0.00013 0.00002 0.00015 3.13682 D22 -2.97034 -0.00001 0.00038 -0.00064 -0.00027 -2.97061 D23 1.23714 0.00000 0.00035 -0.00063 -0.00028 1.23686 D24 -0.86835 0.00000 0.00027 -0.00060 -0.00032 -0.86867 D25 -0.91548 0.00000 0.00038 -0.00033 0.00004 -0.91543 D26 -2.99118 0.00000 0.00035 -0.00032 0.00003 -2.99116 D27 1.18651 0.00000 0.00027 -0.00029 -0.00001 1.18650 D28 -3.08648 0.00000 0.00003 -0.00010 -0.00008 -3.08656 D29 1.10750 0.00000 0.00006 -0.00012 -0.00006 1.10744 D30 -1.02376 -0.00001 -0.00010 -0.00007 -0.00017 -1.02393 D31 1.00436 0.00000 0.00058 -0.00191 -0.00133 1.00303 D32 3.09032 0.00000 0.00069 -0.00205 -0.00137 3.08895 D33 -1.00908 0.00000 0.00051 -0.00182 -0.00131 -1.01039 D34 -1.09498 0.00000 0.00038 -0.00185 -0.00147 -1.09645 D35 0.99098 0.00000 0.00048 -0.00199 -0.00150 0.98947 D36 -3.10841 0.00000 0.00030 -0.00175 -0.00145 -3.10986 D37 -3.11685 -0.00001 0.00038 -0.00192 -0.00155 -3.11840 D38 -1.03089 -0.00001 0.00048 -0.00207 -0.00158 -1.03247 D39 1.15290 0.00000 0.00030 -0.00183 -0.00153 1.15138 D40 -1.03614 0.00000 -0.00039 -0.00023 -0.00062 -1.03676 D41 -3.13915 -0.00001 -0.00039 -0.00033 -0.00072 -3.13987 D42 1.05180 0.00000 -0.00036 -0.00015 -0.00051 1.05129 D43 1.05456 0.00000 -0.00018 -0.00049 -0.00068 1.05389 D44 -1.04844 -0.00001 -0.00019 -0.00059 -0.00078 -1.04922 D45 -3.14067 0.00000 -0.00015 -0.00042 -0.00057 -3.14124 D46 3.04442 0.00000 -0.00026 -0.00047 -0.00073 3.04369 D47 0.94142 0.00000 -0.00026 -0.00057 -0.00083 0.94059 D48 -1.15082 0.00000 -0.00023 -0.00039 -0.00062 -1.15144 D49 -1.20188 0.00003 0.00131 0.00605 0.00736 -1.19452 D50 3.01818 0.00005 0.00112 0.00629 0.00741 3.02559 D51 0.98111 0.00005 0.00117 0.00628 0.00745 0.98857 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.010561 0.001800 NO RMS Displacement 0.001999 0.001200 NO Predicted change in Energy=-7.674101D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.851294 2.193244 -0.466780 2 6 0 -0.919911 1.677229 -0.698574 3 1 0 -0.851823 1.554516 -1.779516 4 1 0 -0.083980 2.284715 -0.361158 5 6 0 -0.875819 0.330456 -0.002087 6 6 0 0.332139 -0.525083 -0.385758 7 1 0 0.082520 -1.559709 -0.144901 8 1 0 0.472052 -0.473323 -1.470381 9 6 0 1.651793 -0.194537 0.307734 10 1 0 1.515415 -0.270006 1.387205 11 6 0 2.742690 -1.167358 -0.112630 12 1 0 2.470189 -2.192887 0.136345 13 1 0 3.677469 -0.922743 0.389282 14 1 0 2.906298 -1.117635 -1.192353 15 6 0 -1.070165 0.460933 1.497485 16 1 0 -2.031155 0.928388 1.709053 17 1 0 -0.284950 1.090233 1.913667 18 1 0 -1.040934 -0.513047 1.982633 19 8 0 -2.072298 -0.353013 -0.563391 20 8 0 -2.286250 -1.527583 -0.057622 21 8 0 2.063084 1.150286 0.100069 22 1 0 2.301754 1.255936 -0.822757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089713 0.000000 3 H 1.769235 1.090015 0.000000 4 H 1.772829 1.087046 1.770456 0.000000 5 C 2.153480 1.516851 2.158276 2.138941 0.000000 6 C 3.487585 2.552580 2.769307 2.840550 1.529154 7 H 4.234136 3.433539 3.639143 3.854100 2.124037 8 H 3.676376 2.675468 2.441381 3.024289 2.149117 9 C 4.309639 3.336139 3.699175 3.099518 2.600082 10 H 4.565040 3.751401 4.354402 3.484456 2.829962 11 C 5.702961 4.674362 4.807040 4.468628 3.917815 12 H 6.186851 5.212262 5.361839 5.178823 4.193112 13 H 6.403861 5.392513 5.599552 4.999944 4.738787 14 H 5.841495 4.763923 4.648508 4.605283 4.221150 15 C 2.733021 2.514881 3.461551 2.784474 1.517732 16 H 2.523184 2.755411 3.735368 3.149108 2.149493 17 H 3.055584 2.751643 3.765170 2.577208 2.143945 18 H 3.739027 3.464221 4.297016 3.773141 2.162839 19 O 2.557656 2.338408 2.570445 3.309368 1.487869 20 O 3.768442 3.542390 3.810753 4.413133 2.333390 21 O 4.090408 3.132692 3.491837 2.471749 3.052820 22 H 4.272362 3.251467 3.309016 2.638785 3.409836 6 7 8 9 10 6 C 0.000000 7 H 1.091226 0.000000 8 H 1.094835 1.757518 0.000000 9 C 1.526983 2.128659 2.152024 0.000000 10 H 2.146765 2.462492 3.048892 1.090665 0.000000 11 C 2.509556 2.689142 2.735137 1.520903 2.135638 12 H 2.761416 2.486157 3.087235 2.166229 2.484696 13 H 3.456885 3.689815 3.732965 2.154135 2.469088 14 H 2.761885 3.044061 2.533375 2.162442 3.050762 15 C 2.546623 2.847649 3.472679 3.042072 2.689174 16 H 3.476488 3.754383 4.282481 4.097408 3.757378 17 H 2.877047 3.375637 3.803885 2.825000 2.317051 18 H 2.737655 2.623748 3.770148 3.187085 2.636006 19 O 2.417122 2.504893 2.703853 3.827901 4.084531 20 O 2.822878 2.370595 3.273467 4.173569 4.256957 21 O 2.457450 3.365519 2.762934 1.421560 1.993461 22 H 2.691167 3.648609 2.599532 1.950469 2.798349 11 12 13 14 15 11 C 0.000000 12 H 1.089934 0.000000 13 H 1.088836 1.770527 0.000000 14 H 1.093180 1.764029 1.770383 0.000000 15 C 4.447659 4.629208 5.067811 5.053649 0.000000 16 H 5.522705 5.698935 6.144662 6.081349 1.089392 17 H 4.285930 4.639886 4.698573 4.970524 1.088940 18 H 4.374250 4.307973 4.996994 5.101638 1.088513 19 O 4.904126 4.950652 5.855937 5.076087 2.431869 20 O 5.042125 4.806659 6.010948 5.330875 2.802037 21 O 2.424578 3.368064 2.643356 2.743142 3.499319 22 H 2.563407 3.583661 2.847502 2.477078 4.169579 16 17 18 19 20 16 H 0.000000 17 H 1.765585 0.000000 18 H 1.770062 1.773915 0.000000 19 O 2.609154 3.378371 2.751648 0.000000 20 O 3.036117 3.839810 2.596678 1.296608 0.000000 21 O 4.404641 2.967492 3.993201 4.449884 5.110045 22 H 5.029060 3.769152 4.708830 4.667796 5.420626 21 22 21 O 0.000000 22 H 0.959027 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 -1.862271 2.185815 -0.478775 2 6 0 -0.930107 1.672026 -0.712366 3 1 0 -0.866386 1.544617 -1.793032 4 1 0 -0.094840 2.283982 -0.381448 5 6 0 -0.878159 0.328610 -0.009960 6 6 0 0.331102 -0.524418 -0.395112 7 1 0 0.086216 -1.558805 -0.148438 8 1 0 0.466014 -0.477121 -1.480573 9 6 0 1.652644 -0.186069 0.290981 10 1 0 1.521328 -0.257086 1.371380 11 6 0 2.745099 -1.156957 -0.129808 12 1 0 2.477335 -2.182290 0.125044 13 1 0 3.681226 -0.906766 0.366814 14 1 0 2.903734 -1.111591 -1.210465 15 6 0 -1.066306 0.465250 1.489853 16 1 0 -2.027994 0.930285 1.703571 17 1 0 -0.281481 1.099203 1.899663 18 1 0 -1.031476 -0.506394 1.979295 19 8 0 -2.074694 -0.361619 -0.562811 20 8 0 -2.282242 -1.534612 -0.050752 21 8 0 2.058250 1.159230 0.075366 22 1 0 2.292445 1.261503 -0.848985 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4654033 1.0405408 0.8902470 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 506.1450902039 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 = 506.1297794602 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 Initial guess from the checkpoint file: "c5t-oh-avtz-r12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000160 0.000012 0.000119 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -462.050896048 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 0.000010257 -0.000007236 -0.000009419 2 6 -0.000047841 0.000014428 0.000000286 3 1 0.000006312 0.000013081 0.000000606 4 1 -0.000005516 -0.000014039 -0.000015755 5 6 0.000074120 0.000037584 0.000039260 6 6 -0.000017509 0.000017424 0.000020827 7 1 0.000001303 0.000001554 -0.000011571 8 1 0.000010252 -0.000011494 0.000001688 9 6 -0.000037310 -0.000090655 0.000004805 10 1 -0.000004890 0.000012352 -0.000004723 11 6 0.000032140 0.000005862 0.000008843 12 1 0.000006441 0.000012728 -0.000001200 13 1 -0.000015683 -0.000003052 -0.000010259 14 1 0.000003044 -0.000004416 0.000009334 15 6 -0.000035175 -0.000040926 -0.000017025 16 1 0.000016183 -0.000001519 0.000008307 17 1 -0.000015983 -0.000003207 -0.000002072 18 1 0.000002873 0.000013463 0.000012777 19 8 -0.000063409 -0.000169549 0.000045024 20 8 0.000056333 0.000178588 -0.000065802 21 8 0.000070451 0.000018867 -0.000043192 22 1 -0.000046394 0.000020163 0.000029259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178588 RMS 0.000041544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197071 RMS 0.000023488 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -9.32D-07 DEPred=-7.67D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.50D-02 DXMaxT set to 4.55D-01 ITU= 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00218 0.00298 0.00357 0.00425 0.00463 Eigenvalues --- 0.00502 0.00859 0.03306 0.03913 0.04225 Eigenvalues --- 0.04720 0.04932 0.05561 0.05617 0.05625 Eigenvalues --- 0.05687 0.05724 0.05798 0.06473 0.07442 Eigenvalues --- 0.08249 0.08932 0.12640 0.15811 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16057 0.16169 0.16613 0.17491 0.17982 Eigenvalues --- 0.19038 0.20333 0.24293 0.26346 0.28650 Eigenvalues --- 0.29435 0.29768 0.30322 0.32281 0.33694 Eigenvalues --- 0.33815 0.34078 0.34107 0.34189 0.34212 Eigenvalues --- 0.34230 0.34268 0.34368 0.34399 0.34702 Eigenvalues --- 0.34880 0.36791 0.40288 0.53139 0.69293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.12889378D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19746 -0.10001 -0.05831 -0.03638 -0.00276 Iteration 1 RMS(Cart)= 0.00145745 RMS(Int)= 0.00000390 Iteration 2 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05926 -0.00001 -0.00001 -0.00004 -0.00005 2.05921 R2 2.05983 0.00000 -0.00002 -0.00001 -0.00003 2.05980 R3 2.05422 -0.00002 -0.00001 -0.00005 -0.00007 2.05415 R4 2.86643 0.00002 -0.00006 0.00013 0.00007 2.86650 R5 2.88968 0.00001 -0.00004 0.00008 0.00004 2.88972 R6 2.86810 0.00000 -0.00007 0.00007 0.00000 2.86810 R7 2.81167 0.00001 -0.00002 -0.00028 -0.00030 2.81137 R8 2.06212 0.00000 -0.00004 -0.00003 -0.00007 2.06205 R9 2.06894 0.00000 -0.00002 0.00001 -0.00001 2.06893 R10 2.88558 -0.00001 -0.00006 -0.00004 -0.00010 2.88548 R11 2.06106 -0.00001 -0.00005 -0.00001 -0.00006 2.06100 R12 2.87409 0.00001 -0.00006 0.00010 0.00004 2.87413 R13 2.68636 0.00004 0.00003 0.00002 0.00005 2.68641 R14 2.05968 -0.00001 -0.00001 -0.00004 -0.00005 2.05963 R15 2.05760 -0.00002 -0.00001 -0.00007 -0.00008 2.05752 R16 2.06581 -0.00001 -0.00004 -0.00004 -0.00007 2.06574 R17 2.05865 -0.00001 -0.00002 -0.00004 -0.00006 2.05860 R18 2.05780 -0.00001 -0.00002 -0.00006 -0.00008 2.05772 R19 2.05699 -0.00001 -0.00002 -0.00002 -0.00004 2.05695 R20 2.45023 -0.00020 0.00034 -0.00031 0.00002 2.45026 R21 1.81230 -0.00004 0.00000 -0.00007 -0.00007 1.81223 A1 1.89404 -0.00001 0.00000 -0.00006 -0.00006 1.89397 A2 1.90351 0.00000 0.00002 -0.00002 0.00000 1.90351 A3 1.92582 0.00000 -0.00009 0.00001 -0.00008 1.92574 A4 1.89937 -0.00001 0.00002 -0.00009 -0.00007 1.89930 A5 1.93218 0.00002 -0.00001 0.00015 0.00013 1.93232 A6 1.90848 0.00000 0.00007 0.00000 0.00007 1.90855 A7 1.98724 0.00002 0.00003 0.00018 0.00021 1.98745 A8 1.95371 0.00000 -0.00006 0.00010 0.00004 1.95375 A9 1.78366 -0.00001 -0.00003 -0.00013 -0.00015 1.78350 A10 1.97921 0.00000 0.00003 0.00004 0.00007 1.97928 A11 1.85833 -0.00001 -0.00003 -0.00012 -0.00015 1.85818 A12 1.88521 0.00000 0.00006 -0.00013 -0.00007 1.88514 A13 1.86961 -0.00001 0.00000 0.00001 0.00002 1.86962 A14 1.89976 0.00000 -0.00008 0.00002 -0.00006 1.89971 A15 2.03491 0.00005 0.00005 0.00024 0.00029 2.03520 A16 1.86787 0.00000 0.00000 -0.00017 -0.00017 1.86770 A17 1.87831 -0.00001 0.00003 0.00000 0.00004 1.87835 A18 1.90630 -0.00002 -0.00001 -0.00014 -0.00015 1.90615 A19 1.90335 0.00000 0.00006 0.00003 0.00009 1.90344 A20 1.93467 0.00003 -0.00002 0.00012 0.00010 1.93476 A21 1.96978 -0.00001 0.00003 -0.00005 -0.00002 1.96975 A22 1.89545 -0.00001 0.00001 0.00004 0.00004 1.89549 A23 1.81958 0.00000 -0.00001 -0.00008 -0.00009 1.81948 A24 1.93607 -0.00001 -0.00006 -0.00006 -0.00012 1.93595 A25 1.93839 0.00000 -0.00002 0.00002 0.00001 1.93840 A26 1.92270 0.00000 -0.00003 -0.00004 -0.00007 1.92262 A27 1.92970 0.00001 -0.00005 0.00005 0.00000 1.92970 A28 1.89729 0.00000 0.00004 0.00000 0.00004 1.89733 A29 1.88161 0.00000 0.00006 0.00003 0.00009 1.88170 A30 1.89292 0.00000 -0.00001 -0.00006 -0.00007 1.89285 A31 1.91955 0.00001 -0.00003 0.00007 0.00003 1.91959 A32 1.91236 0.00000 0.00007 -0.00005 0.00001 1.91238 A33 1.93907 0.00002 -0.00013 0.00016 0.00003 1.93910 A34 1.89008 -0.00001 0.00000 -0.00010 -0.00010 1.88998 A35 1.89766 -0.00001 0.00004 -0.00003 0.00001 1.89768 A36 1.90434 -0.00001 0.00006 -0.00005 0.00001 1.90434 A37 1.98413 -0.00006 -0.00005 -0.00022 -0.00027 1.98386 A38 1.89314 0.00002 -0.00018 0.00019 0.00001 1.89315 D1 3.03758 -0.00001 -0.00045 -0.00064 -0.00109 3.03649 D2 -0.97204 0.00001 -0.00043 -0.00033 -0.00077 -0.97281 D3 1.04121 0.00000 -0.00040 -0.00051 -0.00092 1.04029 D4 0.94054 -0.00001 -0.00038 -0.00067 -0.00105 0.93949 D5 -3.06908 0.00000 -0.00037 -0.00036 -0.00073 -3.06981 D6 -1.05584 0.00000 -0.00034 -0.00054 -0.00088 -1.05671 D7 -1.15195 0.00000 -0.00044 -0.00066 -0.00110 -1.15305 D8 1.12161 0.00001 -0.00043 -0.00035 -0.00077 1.12084 D9 3.13486 0.00001 -0.00040 -0.00052 -0.00092 3.13394 D10 -2.77984 0.00001 -0.00035 -0.00037 -0.00072 -2.78056 D11 -0.76588 0.00001 -0.00039 -0.00055 -0.00094 -0.76682 D12 1.39924 0.00001 -0.00043 -0.00054 -0.00097 1.39827 D13 1.24252 -0.00001 -0.00032 -0.00072 -0.00104 1.24148 D14 -3.02670 -0.00001 -0.00035 -0.00091 -0.00126 -3.02796 D15 -0.86159 -0.00001 -0.00040 -0.00089 -0.00129 -0.86288 D16 -0.82821 0.00001 -0.00039 -0.00050 -0.00089 -0.82911 D17 1.18575 0.00000 -0.00042 -0.00069 -0.00111 1.18464 D18 -2.93232 0.00000 -0.00047 -0.00067 -0.00114 -2.93346 D19 1.03489 -0.00002 0.00007 -0.00013 -0.00007 1.03482 D20 -1.04084 -0.00001 0.00004 -0.00001 0.00003 -1.04081 D21 3.13682 -0.00001 0.00001 -0.00002 -0.00001 3.13681 D22 -2.97061 0.00001 0.00008 0.00025 0.00033 -2.97028 D23 1.23686 0.00002 0.00005 0.00037 0.00043 1.23728 D24 -0.86867 0.00002 0.00002 0.00037 0.00039 -0.86828 D25 -0.91543 -0.00001 0.00009 0.00004 0.00013 -0.91530 D26 -2.99116 0.00000 0.00007 0.00016 0.00023 -2.99092 D27 1.18650 0.00000 0.00004 0.00016 0.00020 1.18669 D28 -3.08656 0.00000 -0.00024 0.00024 -0.00001 -3.08657 D29 1.10744 -0.00001 -0.00025 0.00014 -0.00011 1.10733 D30 -1.02393 0.00000 -0.00030 0.00023 -0.00006 -1.02400 D31 1.00303 -0.00001 -0.00031 -0.00002 -0.00033 1.00270 D32 3.08895 0.00000 -0.00028 0.00012 -0.00016 3.08879 D33 -1.01039 0.00000 -0.00034 0.00009 -0.00026 -1.01064 D34 -1.09645 -0.00001 -0.00037 -0.00020 -0.00057 -1.09702 D35 0.98947 0.00000 -0.00034 -0.00006 -0.00040 0.98908 D36 -3.10986 -0.00001 -0.00041 -0.00009 -0.00050 -3.11036 D37 -3.11840 0.00000 -0.00038 0.00007 -0.00031 -3.11871 D38 -1.03247 0.00001 -0.00035 0.00021 -0.00014 -1.03261 D39 1.15138 0.00001 -0.00042 0.00018 -0.00024 1.15114 D40 -1.03676 -0.00001 -0.00025 -0.00046 -0.00071 -1.03748 D41 -3.13987 -0.00001 -0.00027 -0.00045 -0.00072 -3.14059 D42 1.05129 -0.00001 -0.00021 -0.00038 -0.00059 1.05070 D43 1.05389 0.00000 -0.00019 -0.00033 -0.00051 1.05337 D44 -1.04922 0.00001 -0.00020 -0.00031 -0.00052 -1.04974 D45 -3.14124 0.00001 -0.00015 -0.00024 -0.00039 3.14155 D46 3.04369 0.00000 -0.00023 -0.00043 -0.00066 3.04303 D47 0.94059 0.00000 -0.00025 -0.00042 -0.00067 0.93992 D48 -1.15144 0.00000 -0.00019 -0.00035 -0.00054 -1.15198 D49 -1.19452 0.00002 0.00206 0.00481 0.00687 -1.18765 D50 3.02559 0.00002 0.00198 0.00485 0.00683 3.03242 D51 0.98857 0.00003 0.00201 0.00488 0.00689 0.99545 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.009885 0.001800 NO RMS Displacement 0.001457 0.001200 NO Predicted change in Energy=-3.271027D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.851155 2.193131 -0.467188 2 6 0 -0.919259 1.677663 -0.698015 3 1 0 -0.849796 1.555490 -1.778914 4 1 0 -0.084063 2.285420 -0.359382 5 6 0 -0.875487 0.330640 -0.001914 6 6 0 0.332430 -0.525127 -0.385291 7 1 0 0.082778 -1.559619 -0.144054 8 1 0 0.472144 -0.473925 -1.469961 9 6 0 1.652342 -0.194519 0.307558 10 1 0 1.516330 -0.269060 1.387108 11 6 0 2.742947 -1.167861 -0.112434 12 1 0 2.470623 -2.193071 0.137931 13 1 0 3.678014 -0.922615 0.388545 14 1 0 2.905881 -1.119326 -1.192274 15 6 0 -1.070721 0.460566 1.497591 16 1 0 -2.031804 0.927925 1.708793 17 1 0 -0.285848 1.089771 1.914451 18 1 0 -1.041718 -0.513551 1.982428 19 8 0 -2.071632 -0.352392 -0.564047 20 8 0 -2.285700 -1.527117 -0.058655 21 8 0 2.063994 1.150047 0.098773 22 1 0 2.296523 1.256543 -0.825483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089687 0.000000 3 H 1.769161 1.089997 0.000000 4 H 1.772780 1.087011 1.770372 0.000000 5 C 2.153435 1.516886 2.158390 2.138994 0.000000 6 C 3.487647 2.552804 2.769263 2.841357 1.529176 7 H 4.234105 3.433794 3.639556 3.854676 2.124042 8 H 3.676474 2.676048 2.441619 3.026010 2.149092 9 C 4.309942 3.336072 3.698189 3.100002 2.600286 10 H 4.565167 3.750941 4.353301 3.483798 2.830161 11 C 5.703323 4.674577 4.806413 4.469689 3.918008 12 H 6.187302 5.212743 5.362014 5.179828 4.193462 13 H 6.404050 5.392307 5.598209 5.000410 4.738932 14 H 5.841875 4.764360 4.647999 4.607143 4.221149 15 C 2.733352 2.514946 3.461669 2.784229 1.517733 16 H 2.523543 2.755465 3.735650 3.148623 2.149497 17 H 3.056107 2.751691 3.765086 2.576937 2.143923 18 H 3.739243 3.464274 4.297146 3.772985 2.162847 19 O 2.556889 2.338169 2.570759 3.309134 1.487713 20 O 3.767755 3.542112 3.810981 4.412831 2.333063 21 O 4.091054 3.132579 3.490024 2.472474 3.053214 22 H 4.267177 3.245743 3.301171 2.634963 3.405467 6 7 8 9 10 6 C 0.000000 7 H 1.091190 0.000000 8 H 1.094830 1.757375 0.000000 9 C 1.526928 2.128611 2.151862 0.000000 10 H 2.146762 2.462737 3.048793 1.090634 0.000000 11 C 2.509612 2.689048 2.735138 1.520923 2.135664 12 H 2.761823 2.486480 3.087831 2.166233 2.484540 13 H 3.456840 3.689872 3.732689 2.154072 2.469239 14 H 2.761692 3.043441 2.533126 2.162434 3.050740 15 C 2.546698 2.847228 3.472761 3.043089 2.690240 16 H 3.476514 3.753981 4.282454 4.098325 3.758392 17 H 2.877321 3.375292 3.804463 2.826320 2.317834 18 H 2.737610 2.623104 3.769926 3.188249 2.637762 19 O 2.416879 2.505049 2.703007 3.827872 4.085024 20 O 2.822283 2.370240 3.272109 4.173500 4.257743 21 O 2.457405 3.365483 2.762644 1.421587 1.993391 22 H 2.688081 3.646339 2.595811 1.950470 2.798522 11 12 13 14 15 11 C 0.000000 12 H 1.089907 0.000000 13 H 1.088795 1.770496 0.000000 14 H 1.093141 1.764035 1.770274 0.000000 15 C 4.448373 4.629426 5.068891 5.054186 0.000000 16 H 5.523354 5.699129 6.145695 6.081788 1.089363 17 H 4.287046 4.640173 4.700030 4.971818 1.088897 18 H 4.374958 4.308073 4.998366 5.101885 1.088491 19 O 4.903990 4.951055 5.855852 5.075282 2.431681 20 O 5.041751 4.806740 6.010931 5.329530 2.801600 21 O 2.424518 3.367985 2.642907 2.743288 3.501216 22 H 2.566217 3.585849 2.851510 2.480041 4.167564 16 17 18 19 20 16 H 0.000000 17 H 1.765461 0.000000 18 H 1.770029 1.773867 0.000000 19 O 2.608946 3.378137 2.751587 0.000000 20 O 3.035715 3.839357 2.596311 1.296620 0.000000 21 O 4.406480 2.970198 3.995142 4.449725 5.109974 22 H 5.026426 3.768778 4.707595 4.662381 5.416046 21 22 21 O 0.000000 22 H 0.958989 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 -1.862966 2.185229 -0.478809 2 6 0 -0.930146 1.672256 -0.711455 3 1 0 -0.864964 1.545544 -1.792098 4 1 0 -0.095781 2.284655 -0.379197 5 6 0 -0.878217 0.328514 -0.009597 6 6 0 0.331240 -0.524389 -0.394497 7 1 0 0.086570 -1.558732 -0.147587 8 1 0 0.465998 -0.477481 -1.479989 9 6 0 1.652917 -0.185733 0.291061 10 1 0 1.521927 -0.255988 1.371519 11 6 0 2.745349 -1.156814 -0.129418 12 1 0 2.478012 -2.181920 0.126680 13 1 0 3.681669 -0.905821 0.366347 14 1 0 2.903358 -1.112463 -1.210169 15 6 0 -1.067361 0.464365 1.490164 16 1 0 -2.029271 0.929033 1.703526 17 1 0 -0.283055 1.098370 1.900773 18 1 0 -1.032540 -0.507472 1.979176 19 8 0 -2.074220 -0.361513 -0.563426 20 8 0 -2.281617 -1.534779 -0.051901 21 8 0 2.058552 1.159435 0.074514 22 1 0 2.286618 1.262698 -0.851219 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4653051 1.0405632 0.8902493 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 506.1504710401 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 = 506.1351585415 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 Initial guess from the checkpoint file: "c5t-oh-avtz-r12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000109 0.000052 -0.000080 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -462.050896408 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 0.000000699 0.000002062 -0.000000989 2 6 -0.000017310 0.000002553 0.000016026 3 1 0.000003114 -0.000001418 -0.000011527 4 1 0.000008673 0.000006426 -0.000002931 5 6 0.000080334 0.000060499 0.000023251 6 6 -0.000005440 0.000029509 0.000012969 7 1 -0.000008203 -0.000013067 -0.000003952 8 1 0.000005630 -0.000005722 -0.000015169 9 6 -0.000018607 -0.000037489 0.000001176 10 1 -0.000005638 0.000011377 0.000017851 11 6 0.000005129 0.000010424 0.000002092 12 1 0.000000464 -0.000010707 0.000001233 13 1 -0.000000665 0.000002548 0.000004381 14 1 0.000004596 -0.000003508 -0.000007569 15 6 -0.000009434 -0.000030581 -0.000026025 16 1 -0.000004410 0.000003999 0.000006504 17 1 0.000017117 0.000006957 0.000008481 18 1 0.000003938 0.000003264 0.000013091 19 8 -0.000085947 -0.000228970 0.000053436 20 8 0.000013077 0.000159681 -0.000085061 21 8 0.000019016 0.000019883 0.000003412 22 1 -0.000006132 0.000012279 -0.000010679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228970 RMS 0.000041697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180316 RMS 0.000021803 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.59D-07 DEPred=-3.27D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.28D-02 DXMaxT set to 4.55D-01 ITU= 0 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00195 0.00304 0.00357 0.00415 0.00446 Eigenvalues --- 0.00520 0.00857 0.03409 0.04009 0.04219 Eigenvalues --- 0.04717 0.04931 0.05561 0.05618 0.05624 Eigenvalues --- 0.05688 0.05720 0.05795 0.06497 0.07441 Eigenvalues --- 0.08267 0.08934 0.12627 0.15783 0.15985 Eigenvalues --- 0.15997 0.16000 0.16000 0.16001 0.16046 Eigenvalues --- 0.16062 0.16208 0.16454 0.17412 0.17938 Eigenvalues --- 0.19168 0.20507 0.24265 0.26643 0.28993 Eigenvalues --- 0.29500 0.29893 0.30731 0.33213 0.33694 Eigenvalues --- 0.33817 0.34043 0.34122 0.34168 0.34206 Eigenvalues --- 0.34226 0.34282 0.34381 0.34465 0.35009 Eigenvalues --- 0.35923 0.37729 0.40381 0.52635 0.67042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.31125704D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14684 -0.03190 -0.23270 0.09308 0.02468 Iteration 1 RMS(Cart)= 0.00054351 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05921 0.00000 -0.00003 0.00002 -0.00001 2.05920 R2 2.05980 0.00001 -0.00001 0.00003 0.00002 2.05981 R3 2.05415 0.00001 -0.00003 0.00004 0.00002 2.05417 R4 2.86650 0.00001 0.00006 -0.00006 0.00000 2.86649 R5 2.88972 -0.00002 -0.00003 -0.00002 -0.00005 2.88967 R6 2.86810 0.00000 0.00001 -0.00004 -0.00003 2.86807 R7 2.81137 0.00010 -0.00008 0.00036 0.00028 2.81165 R8 2.06205 0.00001 -0.00003 0.00005 0.00002 2.06207 R9 2.06893 0.00002 -0.00001 0.00004 0.00004 2.06896 R10 2.88548 0.00000 -0.00004 0.00000 -0.00004 2.88544 R11 2.06100 0.00002 0.00000 0.00002 0.00002 2.06102 R12 2.87413 0.00001 0.00004 -0.00004 0.00000 2.87413 R13 2.68641 0.00003 0.00001 0.00007 0.00008 2.68649 R14 2.05963 0.00001 -0.00002 0.00004 0.00002 2.05965 R15 2.05752 0.00000 -0.00003 0.00002 -0.00001 2.05751 R16 2.06574 0.00001 -0.00003 0.00003 0.00000 2.06574 R17 2.05860 0.00001 -0.00003 0.00003 0.00001 2.05860 R18 2.05772 0.00002 -0.00002 0.00006 0.00004 2.05776 R19 2.05695 0.00000 -0.00002 0.00001 -0.00001 2.05694 R20 2.45026 -0.00018 -0.00011 -0.00013 -0.00025 2.45001 R21 1.81223 0.00001 -0.00004 0.00004 0.00000 1.81223 A1 1.89397 0.00000 -0.00002 0.00003 0.00001 1.89398 A2 1.90351 0.00000 -0.00002 0.00004 0.00002 1.90353 A3 1.92574 0.00000 -0.00002 0.00004 0.00002 1.92576 A4 1.89930 0.00000 -0.00003 -0.00003 -0.00006 1.89925 A5 1.93232 0.00000 0.00006 -0.00009 -0.00003 1.93229 A6 1.90855 0.00000 0.00003 0.00001 0.00004 1.90859 A7 1.98745 0.00001 -0.00001 0.00008 0.00007 1.98752 A8 1.95375 0.00000 0.00000 -0.00001 0.00000 1.95374 A9 1.78350 0.00000 0.00003 -0.00003 0.00000 1.78351 A10 1.97928 -0.00002 -0.00010 0.00003 -0.00007 1.97921 A11 1.85818 0.00000 0.00004 -0.00008 -0.00004 1.85814 A12 1.88514 0.00001 0.00005 -0.00001 0.00004 1.88518 A13 1.86962 0.00000 -0.00001 -0.00005 -0.00006 1.86956 A14 1.89971 0.00001 0.00006 0.00003 0.00008 1.89979 A15 2.03520 -0.00002 -0.00002 0.00003 0.00001 2.03521 A16 1.86770 -0.00001 -0.00002 -0.00006 -0.00008 1.86762 A17 1.87835 0.00001 0.00000 0.00006 0.00005 1.87840 A18 1.90615 0.00000 0.00000 -0.00001 -0.00001 1.90615 A19 1.90344 0.00000 -0.00008 0.00016 0.00008 1.90352 A20 1.93476 0.00001 0.00004 0.00003 0.00007 1.93483 A21 1.96975 0.00000 0.00001 -0.00006 -0.00005 1.96971 A22 1.89549 0.00000 0.00000 0.00004 0.00004 1.89553 A23 1.81948 0.00000 -0.00001 -0.00009 -0.00009 1.81939 A24 1.93595 0.00000 0.00004 -0.00008 -0.00005 1.93591 A25 1.93840 0.00000 0.00003 -0.00003 0.00000 1.93840 A26 1.92262 -0.00001 0.00000 -0.00007 -0.00007 1.92256 A27 1.92970 0.00001 0.00000 0.00006 0.00006 1.92975 A28 1.89733 0.00000 -0.00001 0.00001 0.00000 1.89733 A29 1.88170 -0.00001 0.00000 0.00001 0.00001 1.88172 A30 1.89285 0.00000 -0.00002 0.00002 0.00000 1.89285 A31 1.91959 0.00001 0.00001 0.00005 0.00006 1.91965 A32 1.91238 -0.00001 -0.00004 0.00000 -0.00004 1.91234 A33 1.93910 0.00002 0.00006 0.00002 0.00008 1.93919 A34 1.88998 0.00000 -0.00001 -0.00005 -0.00005 1.88993 A35 1.89768 -0.00001 0.00000 0.00002 0.00002 1.89769 A36 1.90434 -0.00001 -0.00003 -0.00004 -0.00007 1.90427 A37 1.98386 0.00005 0.00006 0.00011 0.00017 1.98403 A38 1.89315 0.00001 0.00010 -0.00009 0.00002 1.89316 D1 3.03649 0.00000 -0.00011 0.00012 0.00001 3.03650 D2 -0.97281 -0.00001 -0.00025 0.00023 -0.00002 -0.97283 D3 1.04029 0.00000 -0.00017 0.00020 0.00002 1.04031 D4 0.93949 0.00000 -0.00011 0.00012 0.00001 0.93950 D5 -3.06981 -0.00001 -0.00025 0.00022 -0.00002 -3.06984 D6 -1.05671 0.00000 -0.00017 0.00019 0.00002 -1.05669 D7 -1.15305 0.00001 -0.00013 0.00020 0.00007 -1.15298 D8 1.12084 0.00000 -0.00027 0.00031 0.00004 1.12088 D9 3.13394 0.00001 -0.00019 0.00028 0.00008 3.13402 D10 -2.78056 0.00000 -0.00009 0.00010 0.00001 -2.78055 D11 -0.76682 0.00000 -0.00009 0.00002 -0.00007 -0.76689 D12 1.39827 0.00000 -0.00006 0.00005 -0.00001 1.39825 D13 1.24148 0.00000 0.00000 0.00001 0.00001 1.24150 D14 -3.02796 0.00000 0.00000 -0.00007 -0.00007 -3.02803 D15 -0.86288 0.00000 0.00003 -0.00004 -0.00001 -0.86288 D16 -0.82911 0.00000 -0.00003 0.00006 0.00003 -0.82908 D17 1.18464 0.00000 -0.00003 -0.00003 -0.00006 1.18458 D18 -2.93346 0.00000 0.00000 0.00001 0.00001 -2.93346 D19 1.03482 0.00000 -0.00009 0.00007 -0.00002 1.03479 D20 -1.04081 0.00000 -0.00007 0.00010 0.00003 -1.04078 D21 3.13681 0.00000 -0.00004 0.00013 0.00009 3.13690 D22 -2.97028 0.00000 -0.00018 0.00020 0.00002 -2.97026 D23 1.23728 0.00000 -0.00016 0.00023 0.00007 1.23735 D24 -0.86828 0.00001 -0.00014 0.00026 0.00013 -0.86816 D25 -0.91530 -0.00001 -0.00016 0.00011 -0.00005 -0.91535 D26 -2.99092 0.00000 -0.00014 0.00014 0.00001 -2.99092 D27 1.18669 0.00000 -0.00011 0.00018 0.00007 1.18676 D28 -3.08657 0.00000 -0.00001 -0.00004 -0.00005 -3.08661 D29 1.10733 -0.00001 -0.00003 -0.00008 -0.00011 1.10722 D30 -1.02400 0.00001 0.00003 -0.00006 -0.00003 -1.02403 D31 1.00270 -0.00001 -0.00040 -0.00041 -0.00081 1.00189 D32 3.08879 -0.00001 -0.00042 -0.00025 -0.00067 3.08812 D33 -1.01064 -0.00001 -0.00034 -0.00038 -0.00072 -1.01136 D34 -1.09702 0.00000 -0.00036 -0.00041 -0.00077 -1.09779 D35 0.98908 0.00000 -0.00039 -0.00025 -0.00063 0.98844 D36 -3.11036 0.00000 -0.00031 -0.00037 -0.00068 -3.11104 D37 -3.11871 0.00000 -0.00034 -0.00037 -0.00070 -3.11941 D38 -1.03261 0.00000 -0.00036 -0.00020 -0.00056 -1.03318 D39 1.15114 0.00000 -0.00028 -0.00033 -0.00061 1.15053 D40 -1.03748 0.00000 0.00001 -0.00026 -0.00025 -1.03772 D41 -3.14059 0.00000 0.00000 -0.00020 -0.00020 -3.14079 D42 1.05070 0.00000 0.00003 -0.00022 -0.00019 1.05051 D43 1.05337 0.00000 -0.00007 -0.00002 -0.00008 1.05329 D44 -1.04974 0.00000 -0.00008 0.00004 -0.00004 -1.04978 D45 3.14155 0.00000 -0.00005 0.00001 -0.00003 3.14152 D46 3.04303 0.00000 -0.00005 -0.00015 -0.00020 3.04283 D47 0.93992 0.00000 -0.00006 -0.00009 -0.00016 0.93976 D48 -1.15198 0.00000 -0.00003 -0.00011 -0.00015 -1.15212 D49 -1.18765 0.00000 0.00129 0.00079 0.00208 -1.18557 D50 3.03242 0.00001 0.00139 0.00068 0.00206 3.03448 D51 0.99545 0.00001 0.00137 0.00072 0.00209 0.99755 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002250 0.001800 NO RMS Displacement 0.000543 0.001200 YES Predicted change in Energy=-7.470294D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.851258 2.193216 -0.466784 2 6 0 -0.919332 1.677876 -0.697747 3 1 0 -0.849898 1.555910 -1.778682 4 1 0 -0.084155 2.285660 -0.359086 5 6 0 -0.875400 0.330708 -0.001942 6 6 0 0.332537 -0.524917 -0.385466 7 1 0 0.082867 -1.559456 -0.144402 8 1 0 0.472274 -0.473626 -1.470149 9 6 0 1.652423 -0.194371 0.307416 10 1 0 1.516290 -0.268276 1.387005 11 6 0 2.742900 -1.168118 -0.111971 12 1 0 2.470428 -2.193149 0.139008 13 1 0 3.677941 -0.922671 0.388942 14 1 0 2.905939 -1.120259 -1.191826 15 6 0 -1.070552 0.460297 1.497590 16 1 0 -2.031643 0.927546 1.709013 17 1 0 -0.285695 1.089523 1.914502 18 1 0 -1.041357 -0.513868 1.982308 19 8 0 -2.071600 -0.352403 -0.564254 20 8 0 -2.285656 -1.527189 -0.059333 21 8 0 2.064436 1.150037 0.098044 22 1 0 2.295333 1.256543 -0.826620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089681 0.000000 3 H 1.769168 1.090007 0.000000 4 H 1.772793 1.087020 1.770352 0.000000 5 C 2.153442 1.516883 2.158373 2.139031 0.000000 6 C 3.487667 2.552840 2.769304 2.841420 1.529149 7 H 4.234066 3.433789 3.639564 3.854724 2.123980 8 H 3.676627 2.676216 2.441792 3.026174 2.149142 9 C 4.309958 3.336103 3.698229 3.100078 2.600250 10 H 4.564631 3.750461 4.352939 3.483224 2.829865 11 C 5.703573 4.674907 4.806917 4.470110 3.917995 12 H 6.187419 5.213009 5.362606 5.180127 4.193362 13 H 6.404144 5.392463 5.598508 5.000630 4.738847 14 H 5.842579 4.765120 4.648935 4.608080 4.221334 15 C 2.733363 2.514929 3.461648 2.784272 1.517719 16 H 2.523600 2.755490 3.735690 3.148685 2.149531 17 H 3.056084 2.751636 3.765030 2.576930 2.143900 18 H 3.739291 3.464294 4.297172 3.773026 2.162892 19 O 2.556996 2.338285 2.570808 3.309291 1.487861 20 O 3.767776 3.542154 3.810914 4.412967 2.333217 21 O 4.091444 3.132854 3.490011 2.472863 3.053512 22 H 4.266269 3.244719 3.299775 2.634318 3.404528 6 7 8 9 10 6 C 0.000000 7 H 1.091200 0.000000 8 H 1.094848 1.757347 0.000000 9 C 1.526907 2.128639 2.151853 0.000000 10 H 2.146810 2.463140 3.048847 1.090645 0.000000 11 C 2.509653 2.688861 2.735454 1.520924 2.135701 12 H 2.762001 2.486431 3.088489 2.166242 2.484555 13 H 3.456826 3.689785 3.732849 2.154018 2.469231 14 H 2.761711 3.042980 2.533441 2.162475 3.050798 15 C 2.546607 2.847089 3.472750 3.042975 2.689758 16 H 3.476470 3.753863 4.282518 4.098234 3.757860 17 H 2.877235 3.375206 3.804446 2.826201 2.317115 18 H 2.737529 2.622982 3.769902 3.188071 2.637473 19 O 2.416940 2.504991 2.703079 3.827941 4.085027 20 O 2.822383 2.370270 3.272090 4.173652 4.258116 21 O 2.457382 3.365524 2.762334 1.421627 1.993363 22 H 2.687151 3.645583 2.594447 1.950518 2.798592 11 12 13 14 15 11 C 0.000000 12 H 1.089917 0.000000 13 H 1.088788 1.770499 0.000000 14 H 1.093142 1.764052 1.770270 0.000000 15 C 4.448015 4.628721 5.068520 5.054067 0.000000 16 H 5.523048 5.698448 6.145344 6.081784 1.089366 17 H 4.286715 4.639453 4.699646 4.971815 1.088918 18 H 4.374318 4.307015 4.997771 5.101371 1.088486 19 O 4.904015 4.951055 5.855853 5.075367 2.431826 20 O 5.041635 4.806577 6.010897 5.329239 2.801890 21 O 2.424512 3.367996 2.642752 2.743381 3.501802 22 H 2.567103 3.586568 2.852748 2.481009 4.167150 16 17 18 19 20 16 H 0.000000 17 H 1.765446 0.000000 18 H 1.770037 1.773834 0.000000 19 O 2.609140 3.378290 2.751809 0.000000 20 O 3.036001 3.839669 2.596805 1.296490 0.000000 21 O 4.407107 2.970909 3.995621 4.450029 5.110343 22 H 5.025972 3.768733 4.707222 4.661292 5.415104 21 22 21 O 0.000000 22 H 0.958989 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 -1.863178 2.185352 -0.477964 2 6 0 -0.930344 1.672528 -0.710854 3 1 0 -0.865268 1.546114 -1.791548 4 1 0 -0.095976 2.284929 -0.378576 5 6 0 -0.878203 0.328583 -0.009407 6 6 0 0.331248 -0.524144 -0.394613 7 1 0 0.086579 -1.558556 -0.147943 8 1 0 0.465953 -0.477056 -1.480122 9 6 0 1.652947 -0.185604 0.290914 10 1 0 1.521909 -0.255313 1.371413 11 6 0 2.745228 -1.157049 -0.129114 12 1 0 2.477766 -2.181996 0.127531 13 1 0 3.681555 -0.905895 0.366539 14 1 0 2.903268 -1.113285 -1.209886 15 6 0 -1.067158 0.463972 1.490405 16 1 0 -2.029062 0.928510 1.704096 17 1 0 -0.282841 1.097966 1.901065 18 1 0 -1.032109 -0.507954 1.979215 19 8 0 -2.074299 -0.361482 -0.563389 20 8 0 -2.281646 -1.534854 -0.052417 21 8 0 2.058922 1.159424 0.073864 22 1 0 2.285289 1.262767 -0.852278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4651405 1.0405357 0.8902007 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 506.1439038717 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 = 506.1285908576 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 Initial guess from the checkpoint file: "c5t-oh-avtz-r12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000060 -0.000025 0.000004 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -462.050896510 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 -0.000000793 0.000004218 0.000000122 2 6 -0.000011787 -0.000008895 -0.000000039 3 1 -0.000000602 0.000000077 -0.000007003 4 1 0.000004749 0.000002251 0.000002600 5 6 0.000055589 0.000039262 0.000020006 6 6 -0.000010049 0.000006387 0.000005019 7 1 -0.000003309 -0.000008586 -0.000001312 8 1 0.000004201 -0.000001521 -0.000005906 9 6 -0.000002142 -0.000006117 -0.000001146 10 1 -0.000002634 0.000001017 0.000005848 11 6 0.000000455 0.000000865 0.000001519 12 1 0.000000991 -0.000006472 0.000000304 13 1 0.000003468 0.000001891 0.000003182 14 1 0.000002315 -0.000000297 -0.000003752 15 6 -0.000011167 -0.000016172 -0.000014043 16 1 -0.000004441 0.000000458 0.000002550 17 1 0.000006842 0.000001959 0.000002658 18 1 0.000000245 -0.000003873 0.000008193 19 8 -0.000048518 -0.000094015 0.000012692 20 8 0.000015641 0.000070638 -0.000029257 21 8 -0.000001082 0.000010937 0.000009665 22 1 0.000002030 0.000005989 -0.000011901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094015 RMS 0.000019238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078324 RMS 0.000009376 Search for a local minimum. Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.03D-07 DEPred=-7.47D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 4.22D-03 DXMaxT set to 4.55D-01 ITU= 0 0 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00209 0.00318 0.00354 0.00403 0.00437 Eigenvalues --- 0.00520 0.00860 0.03463 0.03865 0.04240 Eigenvalues --- 0.04709 0.04934 0.05564 0.05596 0.05624 Eigenvalues --- 0.05682 0.05725 0.05796 0.06442 0.07444 Eigenvalues --- 0.08280 0.08948 0.12533 0.15797 0.15936 Eigenvalues --- 0.15990 0.16000 0.16001 0.16010 0.16038 Eigenvalues --- 0.16059 0.16174 0.16552 0.17257 0.17967 Eigenvalues --- 0.19186 0.20476 0.23484 0.26626 0.28954 Eigenvalues --- 0.29546 0.29974 0.30880 0.33090 0.33691 Eigenvalues --- 0.33813 0.34013 0.34115 0.34162 0.34211 Eigenvalues --- 0.34231 0.34292 0.34395 0.34535 0.35350 Eigenvalues --- 0.35471 0.36871 0.40217 0.51910 0.55187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.66545622D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.48959 -0.47104 -0.11860 0.11346 -0.01341 Iteration 1 RMS(Cart)= 0.00020487 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05920 0.00000 0.00001 -0.00001 0.00000 2.05920 R2 2.05981 0.00001 0.00002 0.00000 0.00002 2.05984 R3 2.05417 0.00001 0.00002 0.00000 0.00002 2.05419 R4 2.86649 0.00000 0.00000 -0.00003 -0.00002 2.86647 R5 2.88967 -0.00001 0.00000 -0.00004 -0.00004 2.88963 R6 2.86807 0.00000 0.00000 -0.00003 -0.00003 2.86804 R7 2.81165 0.00004 0.00014 0.00012 0.00027 2.81192 R8 2.06207 0.00001 0.00003 0.00000 0.00003 2.06210 R9 2.06896 0.00001 0.00003 -0.00001 0.00002 2.06898 R10 2.88544 0.00000 0.00001 -0.00002 -0.00001 2.88542 R11 2.06102 0.00001 0.00002 -0.00001 0.00001 2.06103 R12 2.87413 0.00001 0.00001 0.00001 0.00002 2.87414 R13 2.68649 0.00002 0.00003 0.00005 0.00008 2.68656 R14 2.05965 0.00001 0.00002 0.00000 0.00002 2.05967 R15 2.05751 0.00000 0.00000 0.00000 0.00001 2.05752 R16 2.06574 0.00000 0.00002 -0.00001 0.00001 2.06574 R17 2.05860 0.00000 0.00002 -0.00001 0.00001 2.05861 R18 2.05776 0.00001 0.00003 0.00000 0.00003 2.05779 R19 2.05694 0.00001 0.00001 0.00000 0.00001 2.05695 R20 2.45001 -0.00008 -0.00018 0.00000 -0.00017 2.44984 R21 1.81223 0.00001 0.00001 0.00001 0.00002 1.81225 A1 1.89398 0.00000 0.00001 0.00000 0.00001 1.89399 A2 1.90353 0.00000 0.00001 -0.00001 0.00000 1.90352 A3 1.92576 0.00001 0.00004 0.00001 0.00005 1.92581 A4 1.89925 0.00000 -0.00003 0.00000 -0.00002 1.89922 A5 1.93229 0.00000 -0.00002 0.00001 -0.00001 1.93228 A6 1.90859 0.00000 -0.00001 -0.00001 -0.00002 1.90857 A7 1.98752 0.00000 0.00005 0.00003 0.00007 1.98760 A8 1.95374 0.00001 0.00002 0.00007 0.00009 1.95383 A9 1.78351 0.00000 -0.00001 0.00000 -0.00002 1.78349 A10 1.97921 0.00000 -0.00001 0.00001 0.00000 1.97921 A11 1.85814 0.00000 -0.00004 -0.00006 -0.00009 1.85804 A12 1.88518 0.00000 -0.00002 -0.00006 -0.00008 1.88510 A13 1.86956 0.00000 -0.00003 0.00001 -0.00002 1.86955 A14 1.89979 0.00001 0.00004 0.00001 0.00005 1.89984 A15 2.03521 -0.00001 0.00001 -0.00003 -0.00002 2.03519 A16 1.86762 0.00000 -0.00005 0.00002 -0.00003 1.86759 A17 1.87840 0.00000 0.00002 0.00004 0.00006 1.87845 A18 1.90615 0.00000 -0.00001 -0.00003 -0.00004 1.90611 A19 1.90352 0.00000 0.00006 -0.00006 0.00000 1.90352 A20 1.93483 0.00000 0.00003 0.00002 0.00005 1.93488 A21 1.96971 0.00000 -0.00003 0.00000 -0.00004 1.96967 A22 1.89553 0.00000 0.00002 -0.00003 -0.00001 1.89552 A23 1.81939 0.00000 -0.00005 0.00002 -0.00003 1.81936 A24 1.93591 0.00000 -0.00003 0.00006 0.00003 1.93593 A25 1.93840 0.00000 -0.00001 0.00003 0.00002 1.93842 A26 1.92256 0.00000 -0.00003 0.00001 -0.00002 1.92254 A27 1.92975 0.00000 0.00004 -0.00003 0.00002 1.92977 A28 1.89733 0.00000 -0.00001 0.00000 -0.00001 1.89732 A29 1.88172 0.00000 -0.00001 -0.00001 -0.00001 1.88170 A30 1.89285 0.00000 0.00000 0.00000 0.00000 1.89285 A31 1.91965 0.00000 0.00004 0.00000 0.00003 1.91968 A32 1.91234 0.00000 -0.00002 -0.00001 -0.00003 1.91231 A33 1.93919 0.00001 0.00006 0.00001 0.00007 1.93926 A34 1.88993 0.00000 -0.00003 0.00001 -0.00002 1.88990 A35 1.89769 0.00000 0.00000 0.00000 0.00000 1.89769 A36 1.90427 0.00000 -0.00004 0.00000 -0.00005 1.90422 A37 1.98403 -0.00001 0.00005 -0.00005 0.00000 1.98403 A38 1.89316 0.00001 0.00003 -0.00001 0.00002 1.89318 D1 3.03650 0.00000 0.00009 0.00013 0.00022 3.03672 D2 -0.97283 0.00000 0.00014 0.00022 0.00037 -0.97247 D3 1.04031 0.00000 0.00012 0.00018 0.00030 1.04062 D4 0.93950 0.00000 0.00007 0.00011 0.00019 0.93968 D5 -3.06984 0.00000 0.00012 0.00021 0.00034 -3.06950 D6 -1.05669 0.00000 0.00010 0.00017 0.00027 -1.05642 D7 -1.15298 0.00000 0.00012 0.00011 0.00023 -1.15275 D8 1.12088 0.00000 0.00017 0.00021 0.00038 1.12126 D9 3.13402 0.00000 0.00015 0.00016 0.00032 3.13434 D10 -2.78055 0.00000 0.00011 0.00000 0.00010 -2.78045 D11 -0.76689 0.00000 0.00006 0.00002 0.00008 -0.76681 D12 1.39825 0.00000 0.00010 -0.00004 0.00006 1.39831 D13 1.24150 0.00000 0.00004 -0.00014 -0.00009 1.24140 D14 -3.02803 0.00000 -0.00001 -0.00011 -0.00011 -3.02814 D15 -0.86288 0.00000 0.00003 -0.00017 -0.00014 -0.86303 D16 -0.82908 0.00000 0.00009 -0.00003 0.00007 -0.82901 D17 1.18458 0.00000 0.00005 0.00000 0.00005 1.18463 D18 -2.93346 0.00000 0.00008 -0.00006 0.00002 -2.93344 D19 1.03479 0.00000 -0.00001 -0.00008 -0.00009 1.03471 D20 -1.04078 0.00000 0.00002 -0.00008 -0.00006 -1.04084 D21 3.13690 0.00000 0.00004 -0.00007 -0.00003 3.13688 D22 -2.97026 0.00000 0.00007 0.00003 0.00010 -2.97016 D23 1.23735 0.00000 0.00010 0.00003 0.00013 1.23748 D24 -0.86816 0.00000 0.00012 0.00004 0.00016 -0.86799 D25 -0.91535 0.00000 0.00000 -0.00007 -0.00007 -0.91542 D26 -2.99092 0.00000 0.00003 -0.00008 -0.00004 -2.99096 D27 1.18676 0.00000 0.00006 -0.00007 -0.00001 1.18675 D28 -3.08661 0.00000 0.00004 0.00005 0.00009 -3.08652 D29 1.10722 0.00000 0.00001 0.00005 0.00005 1.10727 D30 -1.02403 0.00000 0.00005 0.00010 0.00015 -1.02388 D31 1.00189 0.00000 -0.00022 -0.00004 -0.00026 1.00163 D32 3.08812 0.00000 -0.00014 -0.00011 -0.00025 3.08787 D33 -1.01136 0.00000 -0.00018 -0.00002 -0.00020 -1.01156 D34 -1.09779 0.00000 -0.00021 -0.00006 -0.00027 -1.09806 D35 0.98844 0.00000 -0.00013 -0.00013 -0.00026 0.98819 D36 -3.11104 0.00000 -0.00017 -0.00005 -0.00021 -3.11125 D37 -3.11941 0.00000 -0.00016 -0.00008 -0.00024 -3.11965 D38 -1.03318 0.00000 -0.00008 -0.00015 -0.00023 -1.03341 D39 1.15053 0.00000 -0.00012 -0.00007 -0.00018 1.15034 D40 -1.03772 0.00000 -0.00010 0.00006 -0.00004 -1.03776 D41 -3.14079 0.00000 -0.00007 0.00004 -0.00003 -3.14082 D42 1.05051 0.00000 -0.00008 0.00005 -0.00003 1.05048 D43 1.05329 0.00000 0.00000 -0.00002 -0.00002 1.05327 D44 -1.04978 0.00000 0.00004 -0.00004 -0.00001 -1.04978 D45 3.14152 0.00000 0.00002 -0.00003 -0.00001 3.14151 D46 3.04283 0.00000 -0.00005 0.00001 -0.00005 3.04278 D47 0.93976 0.00000 -0.00002 -0.00001 -0.00004 0.93973 D48 -1.15212 0.00000 -0.00004 0.00000 -0.00004 -1.15216 D49 -1.18557 0.00000 0.00045 -0.00005 0.00040 -1.18517 D50 3.03448 0.00000 0.00043 0.00001 0.00044 3.03492 D51 0.99755 0.00000 0.00045 0.00001 0.00046 0.99801 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000711 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-1.936582D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.09 -DE/DX = 0.0 ! ! R3 R(2,4) 1.087 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5169 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5291 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5177 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4879 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0912 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0948 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5269 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0906 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5209 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4216 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0888 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0931 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0894 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0889 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0885 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2965 -DE/DX = -0.0001 ! ! R21 R(21,22) 0.959 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.517 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.0641 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3381 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.8188 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7119 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.3543 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.8767 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.9412 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.1873 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.4003 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.4634 -DE/DX = 0.0 ! ! A12 A(15,5,19) 108.0128 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.118 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.8498 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.6088 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.0066 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.6243 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2141 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.0636 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.8577 -DE/DX = 0.0 ! ! A21 A(6,9,21) 112.8559 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.606 -DE/DX = 0.0 ! ! A23 A(10,9,21) 104.2433 -DE/DX = 0.0 ! ! A24 A(11,9,21) 110.9193 -DE/DX = 0.0 ! ! A25 A(9,11,12) 111.0622 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.1544 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.5668 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.709 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.8144 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.4524 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.9877 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.569 -DE/DX = 0.0 ! ! A33 A(5,15,18) 111.1071 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.2848 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.7299 -DE/DX = 0.0 ! ! A36 A(17,15,18) 109.1066 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.6768 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.4703 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 173.9786 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -55.7393 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 59.6056 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 53.8292 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -175.8886 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -60.5438 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -66.0607 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 64.2214 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 179.5663 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -159.3138 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -43.9396 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 80.1141 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 71.1325 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -173.4933 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -49.4396 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -47.5026 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 67.8715 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -168.0748 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 59.2894 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -59.6321 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 179.7312 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -170.1835 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 70.895 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -49.7416 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -52.4455 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -171.367 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 67.9964 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -176.8499 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 63.4388 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -58.6726 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 57.4039 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 176.9361 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -57.9468 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -62.8987 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 56.6335 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -178.2493 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -178.729 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -59.1968 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 65.9203 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -59.4571 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -179.9539 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 60.1897 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 60.3491 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -60.1477 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 179.9959 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 174.3413 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 53.8446 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -66.0118 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -67.9284 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 173.8629 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 57.1553 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.851258 2.193216 -0.466784 2 6 0 -0.919332 1.677876 -0.697747 3 1 0 -0.849898 1.555910 -1.778682 4 1 0 -0.084155 2.285660 -0.359086 5 6 0 -0.875400 0.330708 -0.001942 6 6 0 0.332537 -0.524917 -0.385466 7 1 0 0.082867 -1.559456 -0.144402 8 1 0 0.472274 -0.473626 -1.470149 9 6 0 1.652423 -0.194371 0.307416 10 1 0 1.516290 -0.268276 1.387005 11 6 0 2.742900 -1.168118 -0.111971 12 1 0 2.470428 -2.193149 0.139008 13 1 0 3.677941 -0.922671 0.388942 14 1 0 2.905939 -1.120259 -1.191826 15 6 0 -1.070552 0.460297 1.497590 16 1 0 -2.031643 0.927546 1.709013 17 1 0 -0.285695 1.089523 1.914502 18 1 0 -1.041357 -0.513868 1.982308 19 8 0 -2.071600 -0.352403 -0.564254 20 8 0 -2.285656 -1.527189 -0.059333 21 8 0 2.064436 1.150037 0.098044 22 1 0 2.295333 1.256543 -0.826620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089681 0.000000 3 H 1.769168 1.090007 0.000000 4 H 1.772793 1.087020 1.770352 0.000000 5 C 2.153442 1.516883 2.158373 2.139031 0.000000 6 C 3.487667 2.552840 2.769304 2.841420 1.529149 7 H 4.234066 3.433789 3.639564 3.854724 2.123980 8 H 3.676627 2.676216 2.441792 3.026174 2.149142 9 C 4.309958 3.336103 3.698229 3.100078 2.600250 10 H 4.564631 3.750461 4.352939 3.483224 2.829865 11 C 5.703573 4.674907 4.806917 4.470110 3.917995 12 H 6.187419 5.213009 5.362606 5.180127 4.193362 13 H 6.404144 5.392463 5.598508 5.000630 4.738847 14 H 5.842579 4.765120 4.648935 4.608080 4.221334 15 C 2.733363 2.514929 3.461648 2.784272 1.517719 16 H 2.523600 2.755490 3.735690 3.148685 2.149531 17 H 3.056084 2.751636 3.765030 2.576930 2.143900 18 H 3.739291 3.464294 4.297172 3.773026 2.162892 19 O 2.556996 2.338285 2.570808 3.309291 1.487861 20 O 3.767776 3.542154 3.810914 4.412967 2.333217 21 O 4.091444 3.132854 3.490011 2.472863 3.053512 22 H 4.266269 3.244719 3.299775 2.634318 3.404528 6 7 8 9 10 6 C 0.000000 7 H 1.091200 0.000000 8 H 1.094848 1.757347 0.000000 9 C 1.526907 2.128639 2.151853 0.000000 10 H 2.146810 2.463140 3.048847 1.090645 0.000000 11 C 2.509653 2.688861 2.735454 1.520924 2.135701 12 H 2.762001 2.486431 3.088489 2.166242 2.484555 13 H 3.456826 3.689785 3.732849 2.154018 2.469231 14 H 2.761711 3.042980 2.533441 2.162475 3.050798 15 C 2.546607 2.847089 3.472750 3.042975 2.689758 16 H 3.476470 3.753863 4.282518 4.098234 3.757860 17 H 2.877235 3.375206 3.804446 2.826201 2.317115 18 H 2.737529 2.622982 3.769902 3.188071 2.637473 19 O 2.416940 2.504991 2.703079 3.827941 4.085027 20 O 2.822383 2.370270 3.272090 4.173652 4.258116 21 O 2.457382 3.365524 2.762334 1.421627 1.993363 22 H 2.687151 3.645583 2.594447 1.950518 2.798592 11 12 13 14 15 11 C 0.000000 12 H 1.089917 0.000000 13 H 1.088788 1.770499 0.000000 14 H 1.093142 1.764052 1.770270 0.000000 15 C 4.448015 4.628721 5.068520 5.054067 0.000000 16 H 5.523048 5.698448 6.145344 6.081784 1.089366 17 H 4.286715 4.639453 4.699646 4.971815 1.088918 18 H 4.374318 4.307015 4.997771 5.101371 1.088486 19 O 4.904015 4.951055 5.855853 5.075367 2.431826 20 O 5.041635 4.806577 6.010897 5.329239 2.801890 21 O 2.424512 3.367996 2.642752 2.743381 3.501802 22 H 2.567103 3.586568 2.852748 2.481009 4.167150 16 17 18 19 20 16 H 0.000000 17 H 1.765446 0.000000 18 H 1.770037 1.773834 0.000000 19 O 2.609140 3.378290 2.751809 0.000000 20 O 3.036001 3.839669 2.596805 1.296490 0.000000 21 O 4.407107 2.970909 3.995621 4.450029 5.110343 22 H 5.025972 3.768733 4.707222 4.661292 5.415104 21 22 21 O 0.000000 22 H 0.958989 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 -1.863178 2.185352 -0.477964 2 6 0 -0.930344 1.672528 -0.710854 3 1 0 -0.865268 1.546114 -1.791548 4 1 0 -0.095976 2.284929 -0.378576 5 6 0 -0.878203 0.328583 -0.009407 6 6 0 0.331248 -0.524144 -0.394613 7 1 0 0.086579 -1.558556 -0.147943 8 1 0 0.465953 -0.477056 -1.480122 9 6 0 1.652947 -0.185604 0.290914 10 1 0 1.521909 -0.255313 1.371413 11 6 0 2.745228 -1.157049 -0.129114 12 1 0 2.477766 -2.181996 0.127531 13 1 0 3.681555 -0.905895 0.366539 14 1 0 2.903268 -1.113285 -1.209886 15 6 0 -1.067158 0.463972 1.490405 16 1 0 -2.029062 0.928510 1.704096 17 1 0 -0.282841 1.097966 1.901065 18 1 0 -1.032109 -0.507954 1.979215 19 8 0 -2.074299 -0.361482 -0.563389 20 8 0 -2.281646 -1.534854 -0.052417 21 8 0 2.058922 1.159424 0.073864 22 1 0 2.285289 1.262767 -0.852278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4651405 1.0405357 0.8902007 ********************************************************************** 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 -- -19.36447 -19.31561 -19.26232 -10.36229 -10.34959 Alpha occ. eigenvalues -- -10.29343 -10.28497 -10.28337 -10.28199 -1.30116 Alpha occ. eigenvalues -- -1.13932 -0.99115 -0.89885 -0.86153 -0.80292 Alpha occ. eigenvalues -- -0.80028 -0.72203 -0.67015 -0.61223 -0.59781 Alpha occ. eigenvalues -- -0.58839 -0.57334 -0.55727 -0.53460 -0.52609 Alpha occ. eigenvalues -- -0.51283 -0.48857 -0.48151 -0.47788 -0.46712 Alpha occ. eigenvalues -- -0.45608 -0.43790 -0.42796 -0.41486 -0.37428 Alpha occ. eigenvalues -- -0.35886 -0.35493 Alpha virt. eigenvalues -- 0.02666 0.03531 0.03575 0.04350 0.04958 Alpha virt. eigenvalues -- 0.05239 0.05742 0.05998 0.06837 0.07443 Alpha virt. eigenvalues -- 0.07764 0.08093 0.09463 0.09900 0.10509 Alpha virt. eigenvalues -- 0.11108 0.11384 0.11691 0.11981 0.12672 Alpha virt. eigenvalues -- 0.12760 0.13346 0.13692 0.14136 0.14422 Alpha virt. eigenvalues -- 0.14811 0.15084 0.15497 0.15706 0.16855 Alpha virt. eigenvalues -- 0.16962 0.17493 0.18275 0.18355 0.19036 Alpha virt. eigenvalues -- 0.19692 0.20035 0.20676 0.21561 0.21787 Alpha virt. eigenvalues -- 0.22326 0.22682 0.22934 0.23562 0.23782 Alpha virt. eigenvalues -- 0.24304 0.25213 0.25683 0.26294 0.26481 Alpha virt. eigenvalues -- 0.26887 0.27260 0.27724 0.28642 0.28963 Alpha virt. eigenvalues -- 0.29216 0.29491 0.29955 0.30173 0.30887 Alpha virt. eigenvalues -- 0.31536 0.31753 0.32400 0.32642 0.33423 Alpha virt. eigenvalues -- 0.33697 0.34277 0.34610 0.34884 0.35432 Alpha virt. eigenvalues -- 0.35758 0.36433 0.36660 0.37284 0.37826 Alpha virt. eigenvalues -- 0.38194 0.38773 0.39473 0.39807 0.40351 Alpha virt. eigenvalues -- 0.40591 0.40892 0.41316 0.41970 0.42360 Alpha virt. eigenvalues -- 0.43017 0.43114 0.43487 0.43731 0.44108 Alpha virt. eigenvalues -- 0.44625 0.45200 0.45600 0.46042 0.46431 Alpha virt. eigenvalues -- 0.47061 0.47413 0.48035 0.48166 0.49011 Alpha virt. eigenvalues -- 0.49453 0.49829 0.50251 0.50864 0.51214 Alpha virt. eigenvalues -- 0.51678 0.52149 0.52670 0.53140 0.53740 Alpha virt. eigenvalues -- 0.53980 0.54417 0.54747 0.55444 0.55761 Alpha virt. eigenvalues -- 0.56525 0.57371 0.57573 0.58370 0.58890 Alpha virt. eigenvalues -- 0.59341 0.60148 0.60586 0.60928 0.61616 Alpha virt. eigenvalues -- 0.62446 0.63062 0.63715 0.64042 0.64525 Alpha virt. eigenvalues -- 0.65253 0.65688 0.67380 0.67436 0.68443 Alpha virt. eigenvalues -- 0.68759 0.69427 0.70275 0.71029 0.71411 Alpha virt. eigenvalues -- 0.71916 0.72818 0.73060 0.73818 0.74083 Alpha virt. eigenvalues -- 0.75008 0.75451 0.76776 0.76985 0.77940 Alpha virt. eigenvalues -- 0.78999 0.79777 0.80069 0.80250 0.80727 Alpha virt. eigenvalues -- 0.80993 0.81974 0.83038 0.83705 0.84158 Alpha virt. eigenvalues -- 0.84979 0.85693 0.86318 0.86461 0.86921 Alpha virt. eigenvalues -- 0.87789 0.88236 0.88506 0.89601 0.89846 Alpha virt. eigenvalues -- 0.90435 0.90903 0.91019 0.91720 0.92619 Alpha virt. eigenvalues -- 0.93218 0.93532 0.94008 0.94541 0.95488 Alpha virt. eigenvalues -- 0.95780 0.96393 0.97001 0.97808 0.98300 Alpha virt. eigenvalues -- 0.98867 0.99628 1.00446 1.00824 1.01372 Alpha virt. eigenvalues -- 1.01815 1.02394 1.02773 1.03207 1.03917 Alpha virt. eigenvalues -- 1.04527 1.05794 1.06511 1.07205 1.07502 Alpha virt. eigenvalues -- 1.08592 1.08815 1.09608 1.10782 1.11318 Alpha virt. eigenvalues -- 1.11755 1.11891 1.12059 1.12692 1.13654 Alpha virt. eigenvalues -- 1.14137 1.15004 1.15501 1.16370 1.16921 Alpha virt. eigenvalues -- 1.17557 1.18587 1.19076 1.20192 1.20404 Alpha virt. eigenvalues -- 1.21664 1.22792 1.23329 1.23888 1.24992 Alpha virt. eigenvalues -- 1.25661 1.26010 1.26600 1.27378 1.27967 Alpha virt. eigenvalues -- 1.28556 1.28888 1.30525 1.31465 1.32254 Alpha virt. eigenvalues -- 1.32864 1.33915 1.34233 1.35003 1.35239 Alpha virt. eigenvalues -- 1.36322 1.37239 1.37827 1.38239 1.38860 Alpha virt. eigenvalues -- 1.39482 1.40852 1.41238 1.41913 1.42748 Alpha virt. eigenvalues -- 1.43351 1.44328 1.44693 1.45775 1.46433 Alpha virt. eigenvalues -- 1.47444 1.47976 1.48510 1.48717 1.49198 Alpha virt. eigenvalues -- 1.50983 1.51351 1.52114 1.52781 1.54278 Alpha virt. eigenvalues -- 1.54479 1.54930 1.55621 1.56472 1.57064 Alpha virt. eigenvalues -- 1.58157 1.58680 1.59376 1.59913 1.60839 Alpha virt. eigenvalues -- 1.61413 1.62004 1.62136 1.62813 1.63939 Alpha virt. eigenvalues -- 1.64332 1.65092 1.65919 1.66647 1.66776 Alpha virt. eigenvalues -- 1.67642 1.68187 1.69024 1.69108 1.69981 Alpha virt. eigenvalues -- 1.70737 1.71844 1.72200 1.72913 1.74278 Alpha virt. eigenvalues -- 1.74489 1.75408 1.75835 1.76680 1.77177 Alpha virt. eigenvalues -- 1.78376 1.79228 1.79698 1.80457 1.80858 Alpha virt. eigenvalues -- 1.81475 1.82695 1.83292 1.83756 1.85237 Alpha virt. eigenvalues -- 1.85654 1.86238 1.87683 1.88095 1.88471 Alpha virt. eigenvalues -- 1.89824 1.91267 1.91362 1.92112 1.93325 Alpha virt. eigenvalues -- 1.94208 1.95464 1.96301 1.97198 1.97829 Alpha virt. eigenvalues -- 1.99348 1.99632 2.00646 2.00943 2.02312 Alpha virt. eigenvalues -- 2.02597 2.03770 2.04054 2.04760 2.05781 Alpha virt. eigenvalues -- 2.07287 2.09005 2.09971 2.10665 2.11128 Alpha virt. eigenvalues -- 2.11794 2.12353 2.12974 2.14228 2.16123 Alpha virt. eigenvalues -- 2.17115 2.18052 2.19313 2.20908 2.21180 Alpha virt. eigenvalues -- 2.21630 2.22777 2.23117 2.23825 2.25214 Alpha virt. eigenvalues -- 2.26250 2.27192 2.28613 2.29247 2.30500 Alpha virt. eigenvalues -- 2.31220 2.31687 2.33171 2.34180 2.35247 Alpha virt. eigenvalues -- 2.35861 2.37636 2.37998 2.38917 2.39535 Alpha virt. eigenvalues -- 2.40596 2.41851 2.43413 2.46282 2.47602 Alpha virt. eigenvalues -- 2.50615 2.51368 2.53753 2.54287 2.55751 Alpha virt. eigenvalues -- 2.58279 2.60552 2.61170 2.62042 2.62578 Alpha virt. eigenvalues -- 2.66247 2.67315 2.67767 2.68652 2.71540 Alpha virt. eigenvalues -- 2.73729 2.75131 2.79088 2.79396 2.81705 Alpha virt. eigenvalues -- 2.82638 2.83264 2.87159 2.89732 2.91699 Alpha virt. eigenvalues -- 2.93311 2.94847 2.95952 2.97612 2.98675 Alpha virt. eigenvalues -- 3.02006 3.02546 3.04365 3.07324 3.09246 Alpha virt. eigenvalues -- 3.12463 3.15660 3.16436 3.16798 3.21695 Alpha virt. eigenvalues -- 3.23474 3.25040 3.26397 3.28563 3.30801 Alpha virt. eigenvalues -- 3.31933 3.32390 3.34666 3.35046 3.35939 Alpha virt. eigenvalues -- 3.38160 3.39523 3.42070 3.43348 3.45314 Alpha virt. eigenvalues -- 3.46245 3.47224 3.48311 3.48519 3.50896 Alpha virt. eigenvalues -- 3.51548 3.52028 3.53195 3.55243 3.55445 Alpha virt. eigenvalues -- 3.56166 3.57716 3.57949 3.59033 3.60370 Alpha virt. eigenvalues -- 3.60948 3.61312 3.62853 3.64053 3.64628 Alpha virt. eigenvalues -- 3.65774 3.67230 3.67661 3.68143 3.68708 Alpha virt. eigenvalues -- 3.70446 3.71587 3.72342 3.74206 3.74564 Alpha virt. eigenvalues -- 3.74989 3.76410 3.78174 3.79358 3.80105 Alpha virt. eigenvalues -- 3.80672 3.82984 3.83520 3.85017 3.85670 Alpha virt. eigenvalues -- 3.86915 3.88079 3.89408 3.90537 3.91972 Alpha virt. eigenvalues -- 3.92687 3.93511 3.94646 3.96259 3.96743 Alpha virt. eigenvalues -- 3.97414 3.98561 4.00874 4.02129 4.03093 Alpha virt. eigenvalues -- 4.03409 4.04930 4.06125 4.06994 4.07995 Alpha virt. eigenvalues -- 4.09031 4.10148 4.10212 4.13131 4.14379 Alpha virt. eigenvalues -- 4.15623 4.15995 4.18027 4.18871 4.21099 Alpha virt. eigenvalues -- 4.22288 4.23389 4.25238 4.25605 4.26834 Alpha virt. eigenvalues -- 4.29634 4.30831 4.31820 4.33918 4.37114 Alpha virt. eigenvalues -- 4.38601 4.39384 4.40078 4.40879 4.43400 Alpha virt. eigenvalues -- 4.43885 4.46771 4.48602 4.49127 4.50071 Alpha virt. eigenvalues -- 4.50770 4.51190 4.53683 4.53788 4.55171 Alpha virt. eigenvalues -- 4.56456 4.58277 4.58974 4.60156 4.61505 Alpha virt. eigenvalues -- 4.62340 4.63424 4.64155 4.66894 4.67835 Alpha virt. eigenvalues -- 4.69147 4.69541 4.71228 4.73480 4.74056 Alpha virt. eigenvalues -- 4.76283 4.76979 4.79250 4.81203 4.82375 Alpha virt. eigenvalues -- 4.82978 4.83943 4.86024 4.86412 4.87611 Alpha virt. eigenvalues -- 4.89213 4.90642 4.91457 4.92596 4.93591 Alpha virt. eigenvalues -- 4.94876 4.96517 5.00392 5.01756 5.02543 Alpha virt. eigenvalues -- 5.04297 5.05561 5.06430 5.08586 5.09692 Alpha virt. eigenvalues -- 5.11459 5.12876 5.13806 5.15841 5.17219 Alpha virt. eigenvalues -- 5.19111 5.19966 5.20685 5.22704 5.23920 Alpha virt. eigenvalues -- 5.25158 5.27251 5.27945 5.29584 5.29962 Alpha virt. eigenvalues -- 5.31382 5.33318 5.33865 5.36902 5.38851 Alpha virt. eigenvalues -- 5.39735 5.40098 5.42692 5.46064 5.48325 Alpha virt. eigenvalues -- 5.48697 5.50778 5.52503 5.53899 5.54191 Alpha virt. eigenvalues -- 5.56013 5.59567 5.61293 5.62353 5.64573 Alpha virt. eigenvalues -- 5.65267 5.69724 5.72329 5.80368 5.82686 Alpha virt. eigenvalues -- 5.85037 5.85398 5.88000 5.88699 5.90908 Alpha virt. eigenvalues -- 5.93282 5.94608 5.96016 5.98259 5.99343 Alpha virt. eigenvalues -- 6.02509 6.03831 6.05899 6.06895 6.11428 Alpha virt. eigenvalues -- 6.11841 6.13083 6.26239 6.28684 6.32484 Alpha virt. eigenvalues -- 6.36596 6.39735 6.41817 6.48908 6.54179 Alpha virt. eigenvalues -- 6.54738 6.56897 6.58422 6.59579 6.63651 Alpha virt. eigenvalues -- 6.66779 6.67457 6.68185 6.70103 6.71347 Alpha virt. eigenvalues -- 6.73189 6.74720 6.77884 6.82791 6.85111 Alpha virt. eigenvalues -- 6.87337 6.93788 6.99844 7.03346 7.06418 Alpha virt. eigenvalues -- 7.07513 7.17169 7.19464 7.20875 7.21837 Alpha virt. eigenvalues -- 7.28087 7.33423 7.36029 7.42694 7.51890 Alpha virt. eigenvalues -- 7.52621 7.61524 7.84652 7.90425 8.02344 Alpha virt. eigenvalues -- 8.28558 8.41002 13.73830 15.74418 16.65029 Alpha virt. eigenvalues -- 17.58779 17.74298 17.90730 18.15855 18.85487 Alpha virt. eigenvalues -- 19.87987 Beta occ. eigenvalues -- -19.35535 -19.29895 -19.26232 -10.36263 -10.34961 Beta occ. eigenvalues -- -10.29323 -10.28496 -10.28319 -10.28200 -1.27237 Beta occ. eigenvalues -- -1.13931 -0.97046 -0.88940 -0.84950 -0.80157 Beta occ. eigenvalues -- -0.79951 -0.72062 -0.66214 -0.60042 -0.58563 Beta occ. eigenvalues -- -0.58314 -0.56128 -0.54183 -0.52666 -0.51002 Beta occ. eigenvalues -- -0.50485 -0.48316 -0.47814 -0.47126 -0.46686 Beta occ. eigenvalues -- -0.45482 -0.42745 -0.42513 -0.41219 -0.37137 Beta occ. eigenvalues -- -0.33968 Beta virt. eigenvalues -- -0.02516 0.02670 0.03533 0.03588 0.04372 Beta virt. eigenvalues -- 0.04967 0.05243 0.05753 0.06042 0.06892 Beta virt. eigenvalues -- 0.07472 0.07794 0.08112 0.09493 0.09927 Beta virt. eigenvalues -- 0.10515 0.11117 0.11397 0.11716 0.12012 Beta virt. eigenvalues -- 0.12742 0.12816 0.13439 0.13704 0.14158 Beta virt. eigenvalues -- 0.14451 0.14830 0.15197 0.15524 0.15709 Beta virt. eigenvalues -- 0.16914 0.17135 0.17566 0.18314 0.18379 Beta virt. eigenvalues -- 0.19076 0.19696 0.20093 0.20726 0.21678 Beta virt. eigenvalues -- 0.21898 0.22468 0.22808 0.23192 0.23754 Beta virt. eigenvalues -- 0.23988 0.24348 0.25285 0.25763 0.26551 Beta virt. eigenvalues -- 0.26593 0.26917 0.27310 0.27740 0.28873 Beta virt. eigenvalues -- 0.29140 0.29322 0.29609 0.30001 0.30439 Beta virt. eigenvalues -- 0.30979 0.31688 0.31782 0.32408 0.32726 Beta virt. eigenvalues -- 0.33438 0.33704 0.34303 0.34657 0.34940 Beta virt. eigenvalues -- 0.35490 0.35758 0.36430 0.36678 0.37308 Beta virt. eigenvalues -- 0.37872 0.38203 0.38790 0.39532 0.39820 Beta virt. eigenvalues -- 0.40362 0.40609 0.40902 0.41343 0.42018 Beta virt. eigenvalues -- 0.42393 0.43059 0.43164 0.43520 0.43758 Beta virt. eigenvalues -- 0.44118 0.44717 0.45220 0.45639 0.46065 Beta virt. eigenvalues -- 0.46443 0.47074 0.47426 0.48065 0.48210 Beta virt. eigenvalues -- 0.49023 0.49479 0.49838 0.50258 0.50901 Beta virt. eigenvalues -- 0.51231 0.51732 0.52157 0.52687 0.53161 Beta virt. eigenvalues -- 0.53769 0.53985 0.54466 0.54754 0.55454 Beta virt. eigenvalues -- 0.55822 0.56546 0.57390 0.57570 0.58397 Beta virt. eigenvalues -- 0.58907 0.59369 0.60286 0.60624 0.60932 Beta virt. eigenvalues -- 0.61633 0.62496 0.63113 0.63758 0.64075 Beta virt. eigenvalues -- 0.64601 0.65334 0.65737 0.67444 0.67458 Beta virt. eigenvalues -- 0.68468 0.68799 0.69581 0.70308 0.71113 Beta virt. eigenvalues -- 0.71455 0.71994 0.72892 0.73179 0.73890 Beta virt. eigenvalues -- 0.74114 0.75010 0.75481 0.76859 0.77096 Beta virt. eigenvalues -- 0.77967 0.79113 0.79812 0.80100 0.80412 Beta virt. eigenvalues -- 0.80771 0.81130 0.82080 0.83122 0.83715 Beta virt. eigenvalues -- 0.84218 0.85092 0.85722 0.86395 0.86623 Beta virt. eigenvalues -- 0.87039 0.87864 0.88269 0.88537 0.89639 Beta virt. eigenvalues -- 0.89896 0.90455 0.90991 0.91076 0.91753 Beta virt. eigenvalues -- 0.92632 0.93362 0.93594 0.94091 0.94639 Beta virt. eigenvalues -- 0.95639 0.95882 0.96429 0.97122 0.97856 Beta virt. eigenvalues -- 0.98469 0.98963 0.99665 1.00533 1.00956 Beta virt. eigenvalues -- 1.01378 1.01946 1.02432 1.02829 1.03410 Beta virt. eigenvalues -- 1.03970 1.04644 1.05881 1.06552 1.07248 Beta virt. eigenvalues -- 1.07574 1.08641 1.08871 1.09639 1.10849 Beta virt. eigenvalues -- 1.11351 1.11799 1.11907 1.12104 1.12713 Beta virt. eigenvalues -- 1.13674 1.14248 1.15035 1.15539 1.16461 Beta virt. eigenvalues -- 1.16940 1.17584 1.18611 1.19094 1.20214 Beta virt. eigenvalues -- 1.20433 1.21722 1.22796 1.23378 1.23981 Beta virt. eigenvalues -- 1.24998 1.25691 1.26035 1.26646 1.27452 Beta virt. eigenvalues -- 1.27996 1.28596 1.28910 1.30649 1.31509 Beta virt. eigenvalues -- 1.32452 1.32878 1.33936 1.34260 1.35065 Beta virt. eigenvalues -- 1.35291 1.36399 1.37291 1.37892 1.38275 Beta virt. eigenvalues -- 1.38891 1.39616 1.40974 1.41293 1.41969 Beta virt. eigenvalues -- 1.42771 1.43417 1.44555 1.44867 1.45860 Beta virt. eigenvalues -- 1.46732 1.47520 1.48081 1.48564 1.48760 Beta virt. eigenvalues -- 1.49319 1.51048 1.51466 1.52154 1.52831 Beta virt. eigenvalues -- 1.54307 1.54563 1.55017 1.55692 1.56523 Beta virt. eigenvalues -- 1.57087 1.58234 1.58707 1.59399 1.59965 Beta virt. eigenvalues -- 1.60923 1.61473 1.62048 1.62206 1.62884 Beta virt. eigenvalues -- 1.64025 1.64358 1.65184 1.66022 1.66725 Beta virt. eigenvalues -- 1.66820 1.67662 1.68249 1.69063 1.69158 Beta virt. eigenvalues -- 1.70064 1.70803 1.71855 1.72255 1.72987 Beta virt. eigenvalues -- 1.74332 1.74567 1.75643 1.75912 1.76748 Beta virt. eigenvalues -- 1.77244 1.78425 1.79315 1.79771 1.80523 Beta virt. eigenvalues -- 1.80916 1.81526 1.82779 1.83351 1.83867 Beta virt. eigenvalues -- 1.85333 1.85712 1.86284 1.87716 1.88170 Beta virt. eigenvalues -- 1.88574 1.89963 1.91323 1.91402 1.92251 Beta virt. eigenvalues -- 1.93402 1.94286 1.95554 1.96519 1.97416 Beta virt. eigenvalues -- 1.97942 1.99459 1.99678 2.00784 2.01047 Beta virt. eigenvalues -- 2.02456 2.02846 2.03920 2.04100 2.04926 Beta virt. eigenvalues -- 2.05887 2.07734 2.09303 2.10060 2.10800 Beta virt. eigenvalues -- 2.11457 2.12139 2.12447 2.13187 2.14322 Beta virt. eigenvalues -- 2.16656 2.17328 2.18180 2.19441 2.21184 Beta virt. eigenvalues -- 2.21306 2.22399 2.22893 2.23713 2.24270 Beta virt. eigenvalues -- 2.25567 2.26450 2.27506 2.28713 2.29626 Beta virt. eigenvalues -- 2.31339 2.31488 2.31928 2.33466 2.34604 Beta virt. eigenvalues -- 2.35534 2.36053 2.37754 2.38160 2.39120 Beta virt. eigenvalues -- 2.39896 2.40797 2.42072 2.43681 2.46594 Beta virt. eigenvalues -- 2.47708 2.50800 2.51659 2.53879 2.54425 Beta virt. eigenvalues -- 2.55993 2.58572 2.60832 2.61454 2.62510 Beta virt. eigenvalues -- 2.63073 2.66595 2.67564 2.68093 2.68784 Beta virt. eigenvalues -- 2.71821 2.73890 2.75565 2.79207 2.79575 Beta virt. eigenvalues -- 2.81968 2.82796 2.83371 2.87518 2.89905 Beta virt. eigenvalues -- 2.92085 2.93481 2.95023 2.96056 2.97789 Beta virt. eigenvalues -- 2.98863 3.02122 3.02735 3.04743 3.07700 Beta virt. eigenvalues -- 3.09517 3.12668 3.15964 3.16640 3.16946 Beta virt. eigenvalues -- 3.21884 3.23512 3.25657 3.26554 3.28673 Beta virt. eigenvalues -- 3.31364 3.32354 3.32553 3.34873 3.35165 Beta virt. eigenvalues -- 3.36091 3.38348 3.39681 3.42121 3.43552 Beta virt. eigenvalues -- 3.45440 3.46303 3.47261 3.48400 3.48554 Beta virt. eigenvalues -- 3.51050 3.51681 3.52180 3.53442 3.55336 Beta virt. eigenvalues -- 3.55553 3.56211 3.57750 3.58044 3.59069 Beta virt. eigenvalues -- 3.60411 3.60987 3.61354 3.62886 3.64134 Beta virt. eigenvalues -- 3.64709 3.65827 3.67357 3.67716 3.68234 Beta virt. eigenvalues -- 3.68754 3.70528 3.71631 3.72373 3.74230 Beta virt. eigenvalues -- 3.74650 3.75015 3.76462 3.78248 3.79403 Beta virt. eigenvalues -- 3.80136 3.80746 3.83029 3.83551 3.85082 Beta virt. eigenvalues -- 3.85726 3.86954 3.88130 3.89459 3.90579 Beta virt. eigenvalues -- 3.91991 3.92726 3.93571 3.94696 3.96296 Beta virt. eigenvalues -- 3.96786 3.97481 3.98639 4.00926 4.02209 Beta virt. eigenvalues -- 4.03155 4.03531 4.04966 4.06156 4.07030 Beta virt. eigenvalues -- 4.08061 4.09097 4.10230 4.10301 4.13262 Beta virt. eigenvalues -- 4.14461 4.15781 4.16092 4.18149 4.18967 Beta virt. eigenvalues -- 4.21227 4.22406 4.23453 4.25288 4.25648 Beta virt. eigenvalues -- 4.26898 4.29711 4.31060 4.31897 4.33981 Beta virt. eigenvalues -- 4.37177 4.38759 4.39435 4.40232 4.41089 Beta virt. eigenvalues -- 4.43440 4.43937 4.47114 4.48673 4.49191 Beta virt. eigenvalues -- 4.50233 4.50829 4.51377 4.53708 4.53831 Beta virt. eigenvalues -- 4.55359 4.56801 4.58341 4.59076 4.61216 Beta virt. eigenvalues -- 4.61611 4.62512 4.63687 4.64509 4.67259 Beta virt. eigenvalues -- 4.68314 4.69229 4.69887 4.71314 4.73654 Beta virt. eigenvalues -- 4.74918 4.76409 4.77188 4.79403 4.81567 Beta virt. eigenvalues -- 4.82575 4.83114 4.83995 4.86233 4.86698 Beta virt. eigenvalues -- 4.88066 4.89347 4.90710 4.91614 4.92857 Beta virt. eigenvalues -- 4.93685 4.95335 4.96534 5.00485 5.01967 Beta virt. eigenvalues -- 5.02682 5.04337 5.05653 5.06500 5.08693 Beta virt. eigenvalues -- 5.09808 5.11523 5.12978 5.13902 5.15876 Beta virt. eigenvalues -- 5.17383 5.19146 5.20086 5.20714 5.22761 Beta virt. eigenvalues -- 5.24027 5.25191 5.27343 5.28005 5.29670 Beta virt. eigenvalues -- 5.30038 5.31465 5.33391 5.33913 5.36923 Beta virt. eigenvalues -- 5.38870 5.39753 5.40132 5.42728 5.46097 Beta virt. eigenvalues -- 5.48365 5.48760 5.50823 5.52574 5.53920 Beta virt. eigenvalues -- 5.54303 5.56076 5.59660 5.61366 5.62421 Beta virt. eigenvalues -- 5.64643 5.65365 5.69755 5.72392 5.81184 Beta virt. eigenvalues -- 5.82769 5.85089 5.85530 5.88305 5.88810 Beta virt. eigenvalues -- 5.90955 5.93342 5.94870 5.96260 5.98479 Beta virt. eigenvalues -- 5.99746 6.02711 6.04604 6.06689 6.07842 Beta virt. eigenvalues -- 6.11602 6.12413 6.14067 6.27382 6.32144 Beta virt. eigenvalues -- 6.35268 6.38288 6.40964 6.42237 6.49040 Beta virt. eigenvalues -- 6.54705 6.55645 6.58039 6.58771 6.61639 Beta virt. eigenvalues -- 6.63957 6.68200 6.68782 6.69165 6.70533 Beta virt. eigenvalues -- 6.71821 6.73840 6.76385 6.78267 6.85448 Beta virt. eigenvalues -- 6.88227 6.91790 6.95301 7.02314 7.05254 Beta virt. eigenvalues -- 7.07502 7.08970 7.17203 7.19627 7.22827 Beta virt. eigenvalues -- 7.25387 7.29276 7.33483 7.38869 7.44172 Beta virt. eigenvalues -- 7.52638 7.55008 7.61563 7.85777 7.90436 Beta virt. eigenvalues -- 8.03593 8.28562 8.42020 13.76633 15.75812 Beta virt. eigenvalues -- 16.65039 17.58779 17.74293 17.90743 18.15869 Beta virt. eigenvalues -- 18.85504 19.88015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.451026 0.492181 0.025532 -0.042100 -0.067196 -0.038177 2 C 0.492181 6.861534 0.508675 0.296840 -0.573161 -0.164132 3 H 0.025532 0.508675 0.431473 -0.035295 -0.062705 -0.096159 4 H -0.042100 0.296840 -0.035295 0.411920 -0.070864 0.052698 5 C -0.067196 -0.573161 -0.062705 -0.070864 7.606526 -0.953699 6 C -0.038177 -0.164132 -0.096159 0.052698 -0.953699 6.973154 7 H -0.004193 0.004719 -0.001191 0.006504 -0.217037 0.456899 8 H -0.011495 -0.101640 -0.047854 0.025661 -0.241163 0.475775 9 C 0.003113 -0.020863 0.010751 -0.020777 0.227199 -0.188524 10 H -0.000936 -0.011317 -0.000002 0.003045 0.081287 -0.095432 11 C 0.001235 0.006646 0.000967 -0.004010 0.004702 0.052769 12 H 0.000218 -0.000412 0.000065 -0.000551 0.015247 -0.039191 13 H -0.000051 0.001493 0.000215 0.000088 -0.006369 0.011323 14 H 0.000236 0.003625 0.000931 -0.000711 0.003528 -0.009805 15 C -0.022546 0.010624 0.021445 -0.012225 -0.645325 -0.038390 16 H -0.032165 -0.026245 -0.006589 0.011298 -0.239152 0.051047 17 H -0.000039 -0.028680 -0.001939 0.001537 0.077167 0.005936 18 H 0.004245 0.024379 0.003838 -0.005327 -0.038643 -0.072153 19 O 0.038666 0.016351 0.022943 -0.002485 -0.518231 0.180759 20 O -0.006103 0.002798 -0.006002 0.000371 -0.165703 0.085376 21 O -0.005075 -0.014454 -0.008376 0.033576 -0.088847 0.042412 22 H 0.002336 0.005066 0.003640 -0.011068 0.028358 0.020586 7 8 9 10 11 12 1 H -0.004193 -0.011495 0.003113 -0.000936 0.001235 0.000218 2 C 0.004719 -0.101640 -0.020863 -0.011317 0.006646 -0.000412 3 H -0.001191 -0.047854 0.010751 -0.000002 0.000967 0.000065 4 H 0.006504 0.025661 -0.020777 0.003045 -0.004010 -0.000551 5 C -0.217037 -0.241163 0.227199 0.081287 0.004702 0.015247 6 C 0.456899 0.475775 -0.188524 -0.095432 0.052769 -0.039191 7 H 0.629757 -0.026453 -0.058012 0.017815 0.009606 -0.018739 8 H -0.026453 0.695064 -0.035181 0.012274 -0.062365 -0.015907 9 C -0.058012 -0.035181 5.670407 0.418568 -0.385910 0.018001 10 H 0.017815 0.012274 0.418568 0.535358 -0.164606 -0.010277 11 C 0.009606 -0.062365 -0.385910 -0.164606 6.510378 0.414593 12 H -0.018739 -0.015907 0.018001 -0.010277 0.414593 0.362749 13 H 0.000745 -0.000961 -0.055753 -0.014684 0.465163 -0.007167 14 H 0.002059 -0.023354 -0.057648 -0.003545 0.415412 0.006877 15 C -0.065937 -0.017236 0.006259 -0.035103 -0.006220 0.005647 16 H 0.005512 0.005156 -0.005404 0.006266 -0.000949 -0.000383 17 H -0.001237 0.010093 -0.013419 -0.019986 -0.001522 0.000194 18 H -0.031621 -0.008397 0.017613 -0.005770 0.002169 0.002242 19 O 0.034791 0.035935 -0.018240 -0.003989 -0.003357 -0.000644 20 O -0.037996 -0.004263 -0.013578 -0.002613 0.005301 -0.000007 21 O 0.000841 0.010203 -0.268395 -0.037464 0.021479 -0.000986 22 H -0.001430 -0.019542 -0.017815 -0.021370 0.039911 0.001258 13 14 15 16 17 18 1 H -0.000051 0.000236 -0.022546 -0.032165 -0.000039 0.004245 2 C 0.001493 0.003625 0.010624 -0.026245 -0.028680 0.024379 3 H 0.000215 0.000931 0.021445 -0.006589 -0.001939 0.003838 4 H 0.000088 -0.000711 -0.012225 0.011298 0.001537 -0.005327 5 C -0.006369 0.003528 -0.645325 -0.239152 0.077167 -0.038643 6 C 0.011323 -0.009805 -0.038390 0.051047 0.005936 -0.072153 7 H 0.000745 0.002059 -0.065937 0.005512 -0.001237 -0.031621 8 H -0.000961 -0.023354 -0.017236 0.005156 0.010093 -0.008397 9 C -0.055753 -0.057648 0.006259 -0.005404 -0.013419 0.017613 10 H -0.014684 -0.003545 -0.035103 0.006266 -0.019986 -0.005770 11 C 0.465163 0.415412 -0.006220 -0.000949 -0.001522 0.002169 12 H -0.007167 0.006877 0.005647 -0.000383 0.000194 0.002242 13 H 0.389818 -0.002858 0.001155 0.000207 -0.000258 -0.000303 14 H -0.002858 0.374357 -0.001840 -0.000132 -0.000832 0.000066 15 C 0.001155 -0.001840 6.733296 0.565109 0.293866 0.412055 16 H 0.000207 -0.000132 0.565109 0.565862 -0.040185 -0.029352 17 H -0.000258 -0.000832 0.293866 -0.040185 0.405453 -0.012105 18 H -0.000303 0.000066 0.412055 -0.029352 -0.012105 0.391981 19 O -0.000045 -0.000769 0.070109 0.003526 -0.004198 0.009905 20 O 0.000538 0.000749 0.037704 0.002432 -0.002405 0.015752 21 O -0.022886 0.014605 0.001230 0.003865 0.005406 -0.001935 22 H 0.008576 0.009311 0.002181 -0.000756 0.000691 0.000975 19 20 21 22 1 H 0.038666 -0.006103 -0.005075 0.002336 2 C 0.016351 0.002798 -0.014454 0.005066 3 H 0.022943 -0.006002 -0.008376 0.003640 4 H -0.002485 0.000371 0.033576 -0.011068 5 C -0.518231 -0.165703 -0.088847 0.028358 6 C 0.180759 0.085376 0.042412 0.020586 7 H 0.034791 -0.037996 0.000841 -0.001430 8 H 0.035935 -0.004263 0.010203 -0.019542 9 C -0.018240 -0.013578 -0.268395 -0.017815 10 H -0.003989 -0.002613 -0.037464 -0.021370 11 C -0.003357 0.005301 0.021479 0.039911 12 H -0.000644 -0.000007 -0.000986 0.001258 13 H -0.000045 0.000538 -0.022886 0.008576 14 H -0.000769 0.000749 0.014605 0.009311 15 C 0.070109 0.037704 0.001230 0.002181 16 H 0.003526 0.002432 0.003865 -0.000756 17 H -0.004198 -0.002405 0.005406 0.000691 18 H 0.009905 0.015752 -0.001935 0.000975 19 O 8.760277 -0.302864 0.005008 -0.000550 20 O -0.302864 8.812690 0.000747 0.000155 21 O 0.005008 0.000747 8.875849 0.148494 22 H -0.000550 0.000155 0.148494 0.705397 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002319 0.004453 -0.006603 0.003542 -0.009045 0.004923 2 C 0.004453 0.012076 -0.002674 -0.001786 -0.000485 0.000480 3 H -0.006603 -0.002674 0.002027 0.004847 0.000518 -0.002169 4 H 0.003542 -0.001786 0.004847 -0.007069 0.004312 -0.007001 5 C -0.009045 -0.000485 0.000518 0.004312 -0.084905 0.037966 6 C 0.004923 0.000480 -0.002169 -0.007001 0.037966 0.029866 7 H -0.000582 -0.003112 0.002010 -0.000425 0.011092 -0.053012 8 H -0.000778 -0.002454 0.002809 -0.000350 0.004902 -0.034701 9 C -0.001920 -0.002532 0.000647 0.002509 -0.011831 0.005337 10 H -0.000129 -0.000571 -0.000043 0.000033 0.000194 0.003916 11 C 0.000300 0.000995 -0.000474 -0.000383 -0.000476 0.010962 12 H 0.000041 0.000388 -0.000051 0.000016 -0.000748 0.002553 13 H 0.000011 -0.000019 -0.000015 -0.000037 -0.000232 0.001229 14 H -0.000005 -0.000092 -0.000039 -0.000036 0.000422 0.000942 15 C 0.000964 -0.003354 -0.001805 0.001962 0.015564 0.029398 16 H 0.002482 0.001925 -0.000499 -0.000459 -0.006680 0.007231 17 H -0.002085 -0.002382 0.001109 -0.000689 0.007480 -0.017411 18 H 0.000493 0.001725 -0.000380 0.000355 -0.004710 0.009658 19 O 0.002410 0.007119 0.000852 0.000726 -0.005083 -0.034336 20 O -0.000354 -0.000069 -0.000220 0.000025 0.038707 0.010908 21 O 0.000485 0.000144 -0.000449 -0.001030 -0.000189 0.002227 22 H -0.000141 -0.000433 0.000014 0.000684 0.000000 -0.000600 7 8 9 10 11 12 1 H -0.000582 -0.000778 -0.001920 -0.000129 0.000300 0.000041 2 C -0.003112 -0.002454 -0.002532 -0.000571 0.000995 0.000388 3 H 0.002010 0.002809 0.000647 -0.000043 -0.000474 -0.000051 4 H -0.000425 -0.000350 0.002509 0.000033 -0.000383 0.000016 5 C 0.011092 0.004902 -0.011831 0.000194 -0.000476 -0.000748 6 C -0.053012 -0.034701 0.005337 0.003916 0.010962 0.002553 7 H 0.024006 0.012295 0.020775 -0.001933 -0.010443 -0.000040 8 H 0.012295 0.012559 0.015133 0.000074 -0.006640 0.000159 9 C 0.020775 0.015133 -0.003536 -0.002996 -0.007402 -0.002211 10 H -0.001933 0.000074 -0.002996 0.003753 0.000387 -0.000598 11 C -0.010443 -0.006640 -0.007402 0.000387 0.008444 0.000055 12 H -0.000040 0.000159 -0.002211 -0.000598 0.000055 0.000505 13 H -0.000664 -0.000380 -0.002049 0.000157 0.001172 -0.000807 14 H -0.002513 -0.002232 -0.002073 0.000256 0.002464 0.000321 15 C 0.003499 0.001659 -0.012976 -0.001709 0.001322 0.000253 16 H -0.001556 -0.000125 -0.003051 -0.000212 0.000480 0.000068 17 H 0.003271 0.000087 0.009479 -0.000810 -0.001393 -0.000147 18 H -0.002998 -0.000628 -0.004949 -0.000395 0.001111 0.000270 19 O 0.011613 0.009799 0.006224 -0.000285 -0.002408 -0.000107 20 O -0.016894 -0.008813 -0.002739 0.000488 0.001848 0.000167 21 O -0.002060 -0.001725 -0.001615 0.000451 0.001425 -0.000036 22 H 0.000770 0.001080 0.000484 -0.000011 -0.001003 -0.000062 13 14 15 16 17 18 1 H 0.000011 -0.000005 0.000964 0.002482 -0.002085 0.000493 2 C -0.000019 -0.000092 -0.003354 0.001925 -0.002382 0.001725 3 H -0.000015 -0.000039 -0.001805 -0.000499 0.001109 -0.000380 4 H -0.000037 -0.000036 0.001962 -0.000459 -0.000689 0.000355 5 C -0.000232 0.000422 0.015564 -0.006680 0.007480 -0.004710 6 C 0.001229 0.000942 0.029398 0.007231 -0.017411 0.009658 7 H -0.000664 -0.002513 0.003499 -0.001556 0.003271 -0.002998 8 H -0.000380 -0.002232 0.001659 -0.000125 0.000087 -0.000628 9 C -0.002049 -0.002073 -0.012976 -0.003051 0.009479 -0.004949 10 H 0.000157 0.000256 -0.001709 -0.000212 -0.000810 -0.000395 11 C 0.001172 0.002464 0.001322 0.000480 -0.001393 0.001111 12 H -0.000807 0.000321 0.000253 0.000068 -0.000147 0.000270 13 H 0.001220 0.000331 -0.000002 0.000034 -0.000102 0.000091 14 H 0.000331 0.001953 -0.000125 -0.000004 -0.000006 0.000057 15 C -0.000002 -0.000125 -0.016864 -0.003730 0.005547 -0.002775 16 H 0.000034 -0.000004 -0.003730 0.004834 -0.005864 0.002533 17 H -0.000102 -0.000006 0.005547 -0.005864 0.007122 -0.002863 18 H 0.000091 0.000057 -0.002775 0.002533 -0.002863 0.003961 19 O -0.000113 -0.000252 -0.007376 0.005089 -0.003658 0.004696 20 O 0.000056 0.000226 -0.009796 -0.006750 0.003904 -0.008048 21 O 0.000575 0.000615 0.000939 0.000221 -0.000857 0.000287 22 H -0.000296 -0.000372 -0.000300 -0.000008 0.000179 -0.000091 19 20 21 22 1 H 0.002410 -0.000354 0.000485 -0.000141 2 C 0.007119 -0.000069 0.000144 -0.000433 3 H 0.000852 -0.000220 -0.000449 0.000014 4 H 0.000726 0.000025 -0.001030 0.000684 5 C -0.005083 0.038707 -0.000189 0.000000 6 C -0.034336 0.010908 0.002227 -0.000600 7 H 0.011613 -0.016894 -0.002060 0.000770 8 H 0.009799 -0.008813 -0.001725 0.001080 9 C 0.006224 -0.002739 -0.001615 0.000484 10 H -0.000285 0.000488 0.000451 -0.000011 11 C -0.002408 0.001848 0.001425 -0.001003 12 H -0.000107 0.000167 -0.000036 -0.000062 13 H -0.000113 0.000056 0.000575 -0.000296 14 H -0.000252 0.000226 0.000615 -0.000372 15 C -0.007376 -0.009796 0.000939 -0.000300 16 H 0.005089 -0.006750 0.000221 -0.000008 17 H -0.003658 0.003904 -0.000857 0.000179 18 H 0.004696 -0.008048 0.000287 -0.000091 19 O 0.479761 -0.176217 -0.000315 0.000115 20 O -0.176217 0.873197 0.000235 -0.000060 21 O -0.000315 0.000235 0.001854 -0.000733 22 H 0.000115 -0.000060 -0.000733 0.000404 Mulliken charges and spin densities: 1 2 1 H 0.211289 0.000780 2 C -1.294029 0.009342 3 H 0.235639 -0.000588 4 H 0.361872 -0.000253 5 C 1.844085 -0.003223 6 C -0.713071 0.008365 7 H 0.294599 -0.006901 8 H 0.345651 0.001735 9 C 0.787608 -0.001291 10 H 0.352481 0.000016 11 C -1.321392 0.000344 12 H 0.267172 -0.000013 13 H 0.232016 0.000163 14 H 0.269739 -0.000163 15 C -1.315858 0.000294 16 H 0.161032 -0.004041 17 H 0.326462 -0.000091 18 H 0.320386 -0.002600 19 O -0.322900 0.298254 20 O -0.423079 0.699802 21 O -0.715297 0.000448 22 H 0.095596 -0.000378 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.485229 0.009281 5 C 1.844085 -0.003223 6 C -0.072822 0.003198 9 C 1.140089 -0.001274 11 C -0.552465 0.000332 15 C -0.507978 -0.006438 19 O -0.322900 0.298254 20 O -0.423079 0.699802 21 O -0.619702 0.000069 Electronic spatial extent (au): = 1415.9643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2405 Y= 0.8080 Z= -0.4261 Tot= 2.4196 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.8286 YY= -58.3669 ZZ= -53.5000 XY= -6.9021 XZ= -4.4109 YZ= -2.3041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9301 YY= -0.4684 ZZ= 4.3985 XY= -6.9021 XZ= -4.4109 YZ= -2.3041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.7295 YYY= -0.7218 ZZZ= -3.5446 XYY= 0.3863 XXY= 6.8184 XXZ= -2.3140 XZZ= 1.7275 YZZ= 1.2880 YYZ= -2.5558 XYZ= -4.7519 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1142.2682 YYYY= -446.9788 ZZZZ= -244.7077 XXXY= -12.7478 XXXZ= -21.5857 YYYX= 10.5392 YYYZ= -5.3646 ZZZX= 0.5508 ZZZY= -2.1531 XXYY= -275.9785 XXZZ= -218.0858 YYZZ= -114.3020 XXYZ= -13.7072 YYXZ= -5.8760 ZZXY= 11.9180 N-N= 5.061285908576D+02 E-N=-2.092373372531D+03 KE= 4.593302644450D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00010 -0.44900 -0.16021 -0.14977 2 C(13) -0.00088 -0.98501 -0.35148 -0.32856 3 H(1) -0.00010 -0.43617 -0.15564 -0.14549 4 H(1) -0.00049 -2.18644 -0.78018 -0.72932 5 C(13) -0.00937 -10.53604 -3.75952 -3.51445 6 C(13) 0.00241 2.70617 0.96563 0.90268 7 H(1) -0.00040 -1.80337 -0.64349 -0.60154 8 H(1) -0.00020 -0.87260 -0.31136 -0.29107 9 C(13) -0.00086 -0.96968 -0.34601 -0.32345 10 H(1) 0.00001 0.03086 0.01101 0.01030 11 C(13) 0.00058 0.64797 0.23121 0.21614 12 H(1) 0.00001 0.03663 0.01307 0.01222 13 H(1) 0.00011 0.47176 0.16834 0.15736 14 H(1) -0.00001 -0.04268 -0.01523 -0.01424 15 C(13) 0.00273 3.06694 1.09436 1.02302 16 H(1) -0.00026 -1.17689 -0.41994 -0.39257 17 H(1) -0.00045 -1.99762 -0.71280 -0.66633 18 H(1) -0.00007 -0.32439 -0.11575 -0.10820 19 O(17) 0.03988 -24.17711 -8.62699 -8.06461 20 O(17) 0.04000 -24.24723 -8.65202 -8.08801 21 O(17) 0.00009 -0.05255 -0.01875 -0.01753 22 H(1) 0.00000 -0.01542 -0.00550 -0.00514 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004501 0.009117 -0.004615 2 Atom -0.001624 0.005896 -0.004272 3 Atom -0.002112 0.003987 -0.001875 4 Atom -0.000286 0.002690 -0.002404 5 Atom 0.005196 0.000890 -0.006086 6 Atom 0.012037 0.003780 -0.015817 7 Atom 0.018140 -0.007629 -0.010511 8 Atom 0.006748 -0.004732 -0.002016 9 Atom 0.004306 -0.001874 -0.002432 10 Atom 0.002628 -0.001710 -0.000918 11 Atom 0.002964 -0.001392 -0.001572 12 Atom 0.002309 -0.000972 -0.001338 13 Atom 0.001392 -0.000715 -0.000677 14 Atom 0.001976 -0.001074 -0.000902 15 Atom -0.009971 -0.007311 0.017282 16 Atom -0.005585 0.002066 0.003519 17 Atom -0.000262 -0.000031 0.000293 18 Atom -0.002628 -0.004058 0.006686 19 Atom -0.025680 -0.431406 0.457086 20 Atom -0.088652 -0.750842 0.839495 21 Atom 0.001360 0.000053 -0.001413 22 Atom 0.001497 -0.000398 -0.001100 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001651 -0.000156 -0.000642 2 Atom 0.006135 -0.001554 -0.001040 3 Atom 0.004488 -0.002650 -0.004742 4 Atom 0.003316 -0.000201 0.000018 5 Atom 0.009820 0.003942 0.003341 6 Atom -0.010510 -0.000256 0.000409 7 Atom -0.001735 0.001349 -0.001174 8 Atom 0.001784 -0.005464 -0.000645 9 Atom 0.001547 0.000736 0.000189 10 Atom 0.001017 0.002071 0.000488 11 Atom -0.000460 -0.000074 0.000048 12 Atom -0.000824 0.000322 -0.000108 13 Atom 0.000092 0.000272 0.000038 14 Atom -0.000037 -0.000606 0.000010 15 Atom 0.005347 0.006754 0.003796 16 Atom 0.000718 0.000685 0.008466 17 Atom 0.003449 0.003075 0.002948 18 Atom 0.003239 0.008740 0.004352 19 Atom -0.551440 -0.984839 0.768018 20 Atom -1.032822 -1.785885 1.341165 21 Atom 0.001739 0.000204 0.000220 22 Atom 0.001369 -0.000317 -0.000195 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0048 -2.537 -0.905 -0.846 0.8079 -0.0691 0.5852 1 H(1) Bbb -0.0046 -2.449 -0.874 -0.817 -0.5772 0.1075 0.8095 Bcc 0.0093 4.986 1.779 1.663 0.1188 0.9918 -0.0470 Baa -0.0057 -0.759 -0.271 -0.253 0.7426 -0.3425 0.5756 2 C(13) Bbb -0.0039 -0.520 -0.186 -0.173 -0.4554 0.3720 0.8088 Bcc 0.0095 1.279 0.456 0.427 0.4911 0.8627 -0.1203 Baa -0.0046 -2.480 -0.885 -0.827 0.6718 0.0564 0.7385 3 H(1) Bbb -0.0044 -2.355 -0.840 -0.785 -0.6082 0.6110 0.5066 Bcc 0.0091 4.834 1.725 1.613 0.4227 0.7896 -0.4448 Baa -0.0026 -1.386 -0.495 -0.462 0.6214 -0.3920 0.6784 4 H(1) Bbb -0.0022 -1.195 -0.426 -0.399 -0.5643 0.3768 0.7346 Bcc 0.0048 2.581 0.921 0.861 0.5436 0.8392 -0.0129 Baa -0.0074 -0.997 -0.356 -0.332 0.0025 -0.3753 0.9269 5 C(13) Bbb -0.0070 -0.935 -0.334 -0.312 -0.6562 0.6988 0.2847 Bcc 0.0144 1.932 0.689 0.645 0.7546 0.6090 0.2445 Baa -0.0158 -2.124 -0.758 -0.708 0.0016 -0.0200 0.9998 6 C(13) Bbb -0.0034 -0.454 -0.162 -0.151 0.5634 0.8261 0.0156 Bcc 0.0192 2.577 0.920 0.860 0.8262 -0.5632 -0.0126 Baa -0.0109 -5.840 -2.084 -1.948 -0.0247 0.3221 0.9464 7 H(1) Bbb -0.0074 -3.938 -1.405 -1.314 0.0811 0.9442 -0.3192 Bcc 0.0183 9.778 3.489 3.262 0.9964 -0.0688 0.0494 Baa -0.0051 -2.702 -0.964 -0.901 -0.2821 0.9066 -0.3139 8 H(1) Bbb -0.0046 -2.431 -0.867 -0.811 0.3465 0.4014 0.8478 Bcc 0.0096 5.132 1.831 1.712 0.8946 0.1304 -0.4274 Baa -0.0025 -0.337 -0.120 -0.113 -0.0901 -0.0752 0.9931 9 C(13) Bbb -0.0022 -0.300 -0.107 -0.100 -0.2353 0.9705 0.0521 Bcc 0.0048 0.638 0.228 0.213 0.9677 0.2289 0.1052 Baa -0.0019 -1.038 -0.370 -0.346 -0.0781 0.9522 -0.2952 10 H(1) Bbb -0.0019 -0.996 -0.355 -0.332 -0.4497 0.2306 0.8629 Bcc 0.0038 2.034 0.726 0.678 0.8898 0.2001 0.4102 Baa -0.0016 -0.213 -0.076 -0.071 -0.0115 -0.2699 0.9628 11 C(13) Bbb -0.0014 -0.192 -0.068 -0.064 0.1047 0.9573 0.2696 Bcc 0.0030 0.404 0.144 0.135 0.9944 -0.1039 -0.0172 Baa -0.0014 -0.732 -0.261 -0.244 -0.0499 0.1621 0.9855 12 H(1) Bbb -0.0012 -0.620 -0.221 -0.207 0.2413 0.9595 -0.1456 Bcc 0.0025 1.352 0.482 0.451 0.9692 -0.2306 0.0870 Baa -0.0007 -0.396 -0.141 -0.132 0.0516 0.7516 -0.6576 13 H(1) Bbb -0.0007 -0.368 -0.131 -0.123 -0.1259 0.6582 0.7423 Bcc 0.0014 0.764 0.273 0.255 0.9907 0.0445 0.1285 Baa -0.0011 -0.573 -0.205 -0.191 0.0015 0.9986 -0.0537 14 H(1) Bbb -0.0010 -0.546 -0.195 -0.182 0.1983 0.0523 0.9787 Bcc 0.0021 1.120 0.400 0.373 0.9801 -0.0121 -0.1979 Baa -0.0145 -1.943 -0.693 -0.648 0.8235 -0.5568 -0.1086 15 C(13) Bbb -0.0053 -0.711 -0.254 -0.237 0.5099 0.8103 -0.2887 Bcc 0.0198 2.654 0.947 0.885 0.2488 0.1824 0.9512 Baa -0.0057 -3.066 -1.094 -1.023 -0.5335 0.6437 -0.5487 16 H(1) Bbb -0.0056 -2.989 -1.066 -0.997 0.8438 0.3603 -0.3978 Bcc 0.0113 6.054 2.160 2.020 0.0584 0.6752 0.7353 Baa -0.0036 -1.930 -0.689 -0.644 0.7640 -0.6332 -0.1236 17 H(1) Bbb -0.0027 -1.439 -0.514 -0.480 -0.2939 -0.5121 0.8071 Bcc 0.0063 3.369 1.202 1.124 0.5743 0.5803 0.5774 Baa -0.0080 -4.264 -1.521 -1.422 0.8660 -0.2124 -0.4527 18 H(1) Bbb -0.0056 -2.985 -1.065 -0.996 0.0408 0.9323 -0.3594 Bcc 0.0136 7.248 2.586 2.418 0.4984 0.2928 0.8160 Baa -0.8760 63.384 22.617 21.143 -0.1073 0.8251 -0.5547 19 O(17) Bbb -0.7811 56.521 20.168 18.853 0.8235 0.3863 0.4154 Bcc 1.6571 -119.905 -42.785 -39.996 -0.5570 0.4122 0.7210 Baa -1.5176 109.813 39.184 36.630 0.1998 0.9090 -0.3658 20 O(17) Bbb -1.4696 106.337 37.944 35.470 0.8061 0.0598 0.5887 Bcc 2.9872 -216.150 -77.128 -72.100 -0.5570 0.4125 0.7208 Baa -0.0014 0.105 0.037 0.035 0.0627 -0.2154 0.9745 21 O(17) Bbb -0.0011 0.082 0.029 0.027 -0.5701 0.7937 0.2121 Bcc 0.0026 -0.187 -0.067 -0.062 0.8192 0.5688 0.0730 Baa -0.0012 -0.617 -0.220 -0.206 -0.1600 0.5062 0.8474 22 H(1) Bbb -0.0011 -0.587 -0.209 -0.196 -0.4472 0.7281 -0.5194 Bcc 0.0023 1.204 0.429 0.401 0.8800 0.4621 -0.1099 --------------------------------------------------------------------------------- 1\1\GINC-NODE221\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\08-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-1.851257 6979,2.1932161121,-0.4667844552\C,-0.9193321603,1.6778755391,-0.697747 2821\H,-0.8498978052,1.5559103973,-1.7786815444\H,-0.0841550217,2.2856 595437,-0.3590864407\C,-0.8754000329,0.3307082996,-0.0019417088\C,0.33 25370405,-0.5249168237,-0.3854663778\H,0.0828669459,-1.559456021,-0.14 44022725\H,0.4722741894,-0.4736259846,-1.4701485642\C,1.6524229273,-0. 1943712451,0.3074158838\H,1.5162900444,-0.2682760226,1.3870052611\C,2. 7429004862,-1.1681175961,-0.1119707322\H,2.4704284425,-2.193148541,0.1 390077508\H,3.6779414378,-0.9226714306,0.3889419378\H,2.9059390976,-1. 1202592098,-1.1918261229\C,-1.0705521429,0.4602970176,1.4975895238\H,- 2.0316434402,0.9275462859,1.7090133866\H,-0.2856948119,1.0895229555,1. 9145022161\H,-1.0413574893,-0.5138683417,1.9823083222\O,-2.0716001172, -0.3524034685,-0.5642539455\O,-2.285655844,-1.5271894914,-0.0593332557 \O,2.0644361944,1.1500368666,0.0980440907\H,2.2953327576,1.2565431588, -0.8266196707\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0508965\S2=0 .754662\S2-1=0.\S2A=0.750014\RMSD=5.571e-09\RMSF=1.924e-05\Dipole=0.88 34328,0.3152902,-0.16232\Quadrupole=-2.9310771,-0.2945408,3.2256179,-5 .0995983,-3.33575,-1.7388781\PG=C01 [X(C6H13O3)]\\@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 6 days 6 hours 40 minutes 32.3 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 8 23:13:43 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: "c5t-oh-avtz-r12.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.8512576979,2.1932161121,-0.4667844552 C,0,-0.9193321603,1.6778755391,-0.6977472821 H,0,-0.8498978052,1.5559103973,-1.7786815444 H,0,-0.0841550217,2.2856595437,-0.3590864407 C,0,-0.8754000329,0.3307082996,-0.0019417088 C,0,0.3325370405,-0.5249168237,-0.3854663778 H,0,0.0828669459,-1.559456021,-0.1444022725 H,0,0.4722741894,-0.4736259846,-1.4701485642 C,0,1.6524229273,-0.1943712451,0.3074158838 H,0,1.5162900444,-0.2682760226,1.3870052611 C,0,2.7429004862,-1.1681175961,-0.1119707322 H,0,2.4704284425,-2.193148541,0.1390077508 H,0,3.6779414378,-0.9226714306,0.3889419378 H,0,2.9059390976,-1.1202592098,-1.1918261229 C,0,-1.0705521429,0.4602970176,1.4975895238 H,0,-2.0316434402,0.9275462859,1.7090133866 H,0,-0.2856948119,1.0895229555,1.9145022161 H,0,-1.0413574893,-0.5138683417,1.9823083222 O,0,-2.0716001172,-0.3524034685,-0.5642539455 O,0,-2.285655844,-1.5271894914,-0.0593332557 O,0,2.0644361944,1.1500368666,0.0980440907 H,0,2.2953327576,1.2565431588,-0.8266196707 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.09 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.087 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5169 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5291 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5177 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4879 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0912 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0948 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5269 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5209 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4216 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0888 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0931 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0894 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0889 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0885 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2965 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.959 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.517 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.0641 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3381 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.8188 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.7119 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.3543 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 113.8767 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.9412 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 102.1873 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.4003 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.4634 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 108.0128 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.118 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.8498 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.6088 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.0066 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.6243 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.2141 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.0636 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.8577 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 112.8559 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.606 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 104.2433 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 110.9193 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 111.0622 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.1544 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.5668 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.709 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 107.8144 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.4524 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.9877 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.569 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 111.1071 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.2848 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.7299 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 109.1066 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.6768 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.4703 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 173.9786 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -55.7393 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) 59.6056 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 53.8292 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) -175.8886 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -60.5438 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -66.0607 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) 64.2214 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 179.5663 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -159.3138 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -43.9396 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 80.1141 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 71.1325 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -173.4933 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -49.4396 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -47.5026 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 67.8715 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -168.0748 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 59.2894 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -59.6321 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 179.7312 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -170.1835 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 70.895 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -49.7416 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -52.4455 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -171.367 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) 67.9964 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -176.8499 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 63.4388 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -58.6726 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 57.4039 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 176.9361 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -57.9468 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -62.8987 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 56.6335 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -178.2493 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -178.729 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -59.1968 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 65.9203 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) -59.4571 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -179.9539 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) 60.1897 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) 60.3491 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -60.1477 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 179.9959 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) 174.3413 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 53.8446 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -66.0118 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) -67.9284 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) 173.8629 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) 57.1553 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 -1.851258 2.193216 -0.466784 2 6 0 -0.919332 1.677876 -0.697747 3 1 0 -0.849898 1.555910 -1.778682 4 1 0 -0.084155 2.285660 -0.359086 5 6 0 -0.875400 0.330708 -0.001942 6 6 0 0.332537 -0.524917 -0.385466 7 1 0 0.082867 -1.559456 -0.144402 8 1 0 0.472274 -0.473626 -1.470149 9 6 0 1.652423 -0.194371 0.307416 10 1 0 1.516290 -0.268276 1.387005 11 6 0 2.742900 -1.168118 -0.111971 12 1 0 2.470428 -2.193149 0.139008 13 1 0 3.677941 -0.922671 0.388942 14 1 0 2.905939 -1.120259 -1.191826 15 6 0 -1.070552 0.460297 1.497590 16 1 0 -2.031643 0.927546 1.709013 17 1 0 -0.285695 1.089523 1.914502 18 1 0 -1.041357 -0.513868 1.982308 19 8 0 -2.071600 -0.352403 -0.564254 20 8 0 -2.285656 -1.527189 -0.059333 21 8 0 2.064436 1.150037 0.098044 22 1 0 2.295333 1.256543 -0.826620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089681 0.000000 3 H 1.769168 1.090007 0.000000 4 H 1.772793 1.087020 1.770352 0.000000 5 C 2.153442 1.516883 2.158373 2.139031 0.000000 6 C 3.487667 2.552840 2.769304 2.841420 1.529149 7 H 4.234066 3.433789 3.639564 3.854724 2.123980 8 H 3.676627 2.676216 2.441792 3.026174 2.149142 9 C 4.309958 3.336103 3.698229 3.100078 2.600250 10 H 4.564631 3.750461 4.352939 3.483224 2.829865 11 C 5.703573 4.674907 4.806917 4.470110 3.917995 12 H 6.187419 5.213009 5.362606 5.180127 4.193362 13 H 6.404144 5.392463 5.598508 5.000630 4.738847 14 H 5.842579 4.765120 4.648935 4.608080 4.221334 15 C 2.733363 2.514929 3.461648 2.784272 1.517719 16 H 2.523600 2.755490 3.735690 3.148685 2.149531 17 H 3.056084 2.751636 3.765030 2.576930 2.143900 18 H 3.739291 3.464294 4.297172 3.773026 2.162892 19 O 2.556996 2.338285 2.570808 3.309291 1.487861 20 O 3.767776 3.542154 3.810914 4.412967 2.333217 21 O 4.091444 3.132854 3.490011 2.472863 3.053512 22 H 4.266269 3.244719 3.299775 2.634318 3.404528 6 7 8 9 10 6 C 0.000000 7 H 1.091200 0.000000 8 H 1.094848 1.757347 0.000000 9 C 1.526907 2.128639 2.151853 0.000000 10 H 2.146810 2.463140 3.048847 1.090645 0.000000 11 C 2.509653 2.688861 2.735454 1.520924 2.135701 12 H 2.762001 2.486431 3.088489 2.166242 2.484555 13 H 3.456826 3.689785 3.732849 2.154018 2.469231 14 H 2.761711 3.042980 2.533441 2.162475 3.050798 15 C 2.546607 2.847089 3.472750 3.042975 2.689758 16 H 3.476470 3.753863 4.282518 4.098234 3.757860 17 H 2.877235 3.375206 3.804446 2.826201 2.317115 18 H 2.737529 2.622982 3.769902 3.188071 2.637473 19 O 2.416940 2.504991 2.703079 3.827941 4.085027 20 O 2.822383 2.370270 3.272090 4.173652 4.258116 21 O 2.457382 3.365524 2.762334 1.421627 1.993363 22 H 2.687151 3.645583 2.594447 1.950518 2.798592 11 12 13 14 15 11 C 0.000000 12 H 1.089917 0.000000 13 H 1.088788 1.770499 0.000000 14 H 1.093142 1.764052 1.770270 0.000000 15 C 4.448015 4.628721 5.068520 5.054067 0.000000 16 H 5.523048 5.698448 6.145344 6.081784 1.089366 17 H 4.286715 4.639453 4.699646 4.971815 1.088918 18 H 4.374318 4.307015 4.997771 5.101371 1.088486 19 O 4.904015 4.951055 5.855853 5.075367 2.431826 20 O 5.041635 4.806577 6.010897 5.329239 2.801890 21 O 2.424512 3.367996 2.642752 2.743381 3.501802 22 H 2.567103 3.586568 2.852748 2.481009 4.167150 16 17 18 19 20 16 H 0.000000 17 H 1.765446 0.000000 18 H 1.770037 1.773834 0.000000 19 O 2.609140 3.378290 2.751809 0.000000 20 O 3.036001 3.839669 2.596805 1.296490 0.000000 21 O 4.407107 2.970909 3.995621 4.450029 5.110343 22 H 5.025972 3.768733 4.707222 4.661292 5.415104 21 22 21 O 0.000000 22 H 0.958989 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 -1.863178 2.185352 -0.477964 2 6 0 -0.930344 1.672528 -0.710854 3 1 0 -0.865268 1.546114 -1.791548 4 1 0 -0.095976 2.284929 -0.378576 5 6 0 -0.878203 0.328583 -0.009407 6 6 0 0.331248 -0.524144 -0.394613 7 1 0 0.086579 -1.558556 -0.147943 8 1 0 0.465953 -0.477056 -1.480122 9 6 0 1.652947 -0.185604 0.290914 10 1 0 1.521909 -0.255313 1.371413 11 6 0 2.745228 -1.157049 -0.129114 12 1 0 2.477766 -2.181996 0.127531 13 1 0 3.681555 -0.905895 0.366539 14 1 0 2.903268 -1.113285 -1.209886 15 6 0 -1.067158 0.463972 1.490405 16 1 0 -2.029062 0.928510 1.704096 17 1 0 -0.282841 1.097966 1.901065 18 1 0 -1.032109 -0.507954 1.979215 19 8 0 -2.074299 -0.361482 -0.563389 20 8 0 -2.281646 -1.534854 -0.052417 21 8 0 2.058922 1.159424 0.073864 22 1 0 2.285289 1.262767 -0.852278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4651405 1.0405357 0.8902007 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 506.1439038717 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 = 506.1285908576 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 Initial guess from the checkpoint file: "c5t-oh-avtz-r12.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 = 0.7547 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) = -462.050896510 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 0.12566005D+03 **** Warning!!: The largest beta MO coefficient is 0.12979581D+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= 6.88D+01 1.34D+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= 1.02D+01 4.14D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 6.33D-01 1.04D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.07D-02 9.46D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.27D-04 9.47D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.30D-06 9.39D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.43D-08 1.14D-05. 36 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.47D-10 7.81D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.39D-12 6.30D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.56D-14 7.42D-09. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 2.63D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 507 with 69 vectors. Isotropic polarizability for W= 0.000000 88.38 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 -- -19.36447 -19.31561 -19.26232 -10.36229 -10.34959 Alpha occ. eigenvalues -- -10.29343 -10.28497 -10.28337 -10.28199 -1.30116 Alpha occ. eigenvalues -- -1.13932 -0.99115 -0.89885 -0.86153 -0.80292 Alpha occ. eigenvalues -- -0.80028 -0.72203 -0.67015 -0.61223 -0.59781 Alpha occ. eigenvalues -- -0.58839 -0.57334 -0.55727 -0.53460 -0.52609 Alpha occ. eigenvalues -- -0.51283 -0.48857 -0.48151 -0.47788 -0.46712 Alpha occ. eigenvalues -- -0.45608 -0.43790 -0.42796 -0.41486 -0.37428 Alpha occ. eigenvalues -- -0.35886 -0.35493 Alpha virt. eigenvalues -- 0.02666 0.03531 0.03575 0.04350 0.04958 Alpha virt. eigenvalues -- 0.05239 0.05742 0.05998 0.06837 0.07443 Alpha virt. eigenvalues -- 0.07764 0.08093 0.09463 0.09900 0.10509 Alpha virt. eigenvalues -- 0.11108 0.11384 0.11691 0.11981 0.12672 Alpha virt. eigenvalues -- 0.12760 0.13346 0.13692 0.14136 0.14422 Alpha virt. eigenvalues -- 0.14811 0.15084 0.15497 0.15706 0.16855 Alpha virt. eigenvalues -- 0.16962 0.17493 0.18275 0.18355 0.19036 Alpha virt. eigenvalues -- 0.19692 0.20035 0.20676 0.21561 0.21787 Alpha virt. eigenvalues -- 0.22326 0.22682 0.22934 0.23562 0.23782 Alpha virt. eigenvalues -- 0.24304 0.25213 0.25683 0.26294 0.26481 Alpha virt. eigenvalues -- 0.26887 0.27260 0.27724 0.28642 0.28963 Alpha virt. eigenvalues -- 0.29216 0.29491 0.29955 0.30173 0.30887 Alpha virt. eigenvalues -- 0.31536 0.31753 0.32400 0.32642 0.33423 Alpha virt. eigenvalues -- 0.33697 0.34277 0.34610 0.34884 0.35432 Alpha virt. eigenvalues -- 0.35758 0.36433 0.36660 0.37284 0.37826 Alpha virt. eigenvalues -- 0.38194 0.38773 0.39473 0.39807 0.40351 Alpha virt. eigenvalues -- 0.40591 0.40892 0.41316 0.41970 0.42360 Alpha virt. eigenvalues -- 0.43017 0.43114 0.43487 0.43731 0.44108 Alpha virt. eigenvalues -- 0.44625 0.45200 0.45600 0.46042 0.46431 Alpha virt. eigenvalues -- 0.47061 0.47413 0.48035 0.48166 0.49011 Alpha virt. eigenvalues -- 0.49453 0.49829 0.50251 0.50864 0.51214 Alpha virt. eigenvalues -- 0.51678 0.52149 0.52670 0.53140 0.53740 Alpha virt. eigenvalues -- 0.53980 0.54417 0.54747 0.55444 0.55761 Alpha virt. eigenvalues -- 0.56525 0.57371 0.57573 0.58370 0.58890 Alpha virt. eigenvalues -- 0.59341 0.60148 0.60586 0.60928 0.61616 Alpha virt. eigenvalues -- 0.62446 0.63062 0.63715 0.64042 0.64525 Alpha virt. eigenvalues -- 0.65253 0.65688 0.67380 0.67436 0.68443 Alpha virt. eigenvalues -- 0.68759 0.69427 0.70275 0.71029 0.71411 Alpha virt. eigenvalues -- 0.71916 0.72818 0.73060 0.73818 0.74083 Alpha virt. eigenvalues -- 0.75008 0.75451 0.76776 0.76985 0.77940 Alpha virt. eigenvalues -- 0.78999 0.79777 0.80069 0.80250 0.80727 Alpha virt. eigenvalues -- 0.80993 0.81974 0.83038 0.83705 0.84158 Alpha virt. eigenvalues -- 0.84979 0.85693 0.86318 0.86461 0.86921 Alpha virt. eigenvalues -- 0.87789 0.88236 0.88506 0.89601 0.89846 Alpha virt. eigenvalues -- 0.90435 0.90903 0.91019 0.91720 0.92619 Alpha virt. eigenvalues -- 0.93218 0.93532 0.94008 0.94541 0.95488 Alpha virt. eigenvalues -- 0.95780 0.96393 0.97001 0.97808 0.98300 Alpha virt. eigenvalues -- 0.98867 0.99628 1.00446 1.00824 1.01372 Alpha virt. eigenvalues -- 1.01815 1.02394 1.02773 1.03207 1.03917 Alpha virt. eigenvalues -- 1.04527 1.05794 1.06511 1.07205 1.07502 Alpha virt. eigenvalues -- 1.08592 1.08815 1.09608 1.10782 1.11318 Alpha virt. eigenvalues -- 1.11755 1.11891 1.12059 1.12692 1.13654 Alpha virt. eigenvalues -- 1.14137 1.15004 1.15501 1.16370 1.16921 Alpha virt. eigenvalues -- 1.17557 1.18587 1.19076 1.20192 1.20404 Alpha virt. eigenvalues -- 1.21664 1.22792 1.23329 1.23888 1.24992 Alpha virt. eigenvalues -- 1.25661 1.26010 1.26600 1.27378 1.27967 Alpha virt. eigenvalues -- 1.28556 1.28888 1.30525 1.31465 1.32254 Alpha virt. eigenvalues -- 1.32864 1.33915 1.34233 1.35003 1.35239 Alpha virt. eigenvalues -- 1.36322 1.37239 1.37827 1.38239 1.38860 Alpha virt. eigenvalues -- 1.39482 1.40852 1.41238 1.41913 1.42748 Alpha virt. eigenvalues -- 1.43351 1.44328 1.44693 1.45775 1.46433 Alpha virt. eigenvalues -- 1.47444 1.47976 1.48510 1.48717 1.49198 Alpha virt. eigenvalues -- 1.50983 1.51351 1.52114 1.52781 1.54278 Alpha virt. eigenvalues -- 1.54479 1.54930 1.55621 1.56472 1.57064 Alpha virt. eigenvalues -- 1.58157 1.58680 1.59376 1.59913 1.60839 Alpha virt. eigenvalues -- 1.61413 1.62004 1.62136 1.62813 1.63939 Alpha virt. eigenvalues -- 1.64332 1.65092 1.65919 1.66647 1.66776 Alpha virt. eigenvalues -- 1.67642 1.68187 1.69024 1.69108 1.69981 Alpha virt. eigenvalues -- 1.70737 1.71844 1.72200 1.72913 1.74278 Alpha virt. eigenvalues -- 1.74489 1.75408 1.75835 1.76680 1.77177 Alpha virt. eigenvalues -- 1.78376 1.79228 1.79698 1.80457 1.80858 Alpha virt. eigenvalues -- 1.81475 1.82695 1.83292 1.83756 1.85237 Alpha virt. eigenvalues -- 1.85654 1.86238 1.87683 1.88095 1.88471 Alpha virt. eigenvalues -- 1.89824 1.91267 1.91362 1.92112 1.93325 Alpha virt. eigenvalues -- 1.94208 1.95464 1.96301 1.97198 1.97829 Alpha virt. eigenvalues -- 1.99348 1.99632 2.00646 2.00943 2.02312 Alpha virt. eigenvalues -- 2.02597 2.03770 2.04054 2.04760 2.05781 Alpha virt. eigenvalues -- 2.07287 2.09005 2.09971 2.10665 2.11128 Alpha virt. eigenvalues -- 2.11794 2.12353 2.12974 2.14228 2.16123 Alpha virt. eigenvalues -- 2.17115 2.18052 2.19313 2.20908 2.21180 Alpha virt. eigenvalues -- 2.21630 2.22777 2.23117 2.23825 2.25214 Alpha virt. eigenvalues -- 2.26250 2.27192 2.28613 2.29247 2.30500 Alpha virt. eigenvalues -- 2.31220 2.31687 2.33171 2.34180 2.35247 Alpha virt. eigenvalues -- 2.35861 2.37636 2.37998 2.38917 2.39535 Alpha virt. eigenvalues -- 2.40596 2.41851 2.43413 2.46282 2.47602 Alpha virt. eigenvalues -- 2.50615 2.51368 2.53753 2.54287 2.55751 Alpha virt. eigenvalues -- 2.58279 2.60552 2.61170 2.62042 2.62578 Alpha virt. eigenvalues -- 2.66247 2.67315 2.67767 2.68652 2.71540 Alpha virt. eigenvalues -- 2.73729 2.75131 2.79088 2.79396 2.81705 Alpha virt. eigenvalues -- 2.82638 2.83264 2.87159 2.89732 2.91699 Alpha virt. eigenvalues -- 2.93311 2.94847 2.95952 2.97612 2.98675 Alpha virt. eigenvalues -- 3.02006 3.02546 3.04365 3.07324 3.09246 Alpha virt. eigenvalues -- 3.12463 3.15660 3.16436 3.16797 3.21695 Alpha virt. eigenvalues -- 3.23474 3.25040 3.26397 3.28563 3.30801 Alpha virt. eigenvalues -- 3.31933 3.32390 3.34666 3.35046 3.35939 Alpha virt. eigenvalues -- 3.38160 3.39523 3.42070 3.43348 3.45314 Alpha virt. eigenvalues -- 3.46245 3.47224 3.48311 3.48519 3.50896 Alpha virt. eigenvalues -- 3.51548 3.52028 3.53195 3.55243 3.55445 Alpha virt. eigenvalues -- 3.56166 3.57716 3.57949 3.59033 3.60370 Alpha virt. eigenvalues -- 3.60948 3.61312 3.62853 3.64053 3.64628 Alpha virt. eigenvalues -- 3.65774 3.67229 3.67661 3.68143 3.68708 Alpha virt. eigenvalues -- 3.70446 3.71587 3.72342 3.74206 3.74564 Alpha virt. eigenvalues -- 3.74989 3.76410 3.78174 3.79358 3.80105 Alpha virt. eigenvalues -- 3.80672 3.82984 3.83520 3.85017 3.85670 Alpha virt. eigenvalues -- 3.86915 3.88079 3.89408 3.90537 3.91972 Alpha virt. eigenvalues -- 3.92687 3.93511 3.94646 3.96259 3.96743 Alpha virt. eigenvalues -- 3.97414 3.98561 4.00874 4.02129 4.03093 Alpha virt. eigenvalues -- 4.03409 4.04930 4.06125 4.06994 4.07995 Alpha virt. eigenvalues -- 4.09031 4.10148 4.10212 4.13131 4.14379 Alpha virt. eigenvalues -- 4.15623 4.15995 4.18027 4.18871 4.21099 Alpha virt. eigenvalues -- 4.22288 4.23389 4.25238 4.25605 4.26834 Alpha virt. eigenvalues -- 4.29634 4.30831 4.31820 4.33918 4.37114 Alpha virt. eigenvalues -- 4.38601 4.39384 4.40078 4.40879 4.43400 Alpha virt. eigenvalues -- 4.43885 4.46771 4.48602 4.49127 4.50071 Alpha virt. eigenvalues -- 4.50770 4.51190 4.53683 4.53788 4.55171 Alpha virt. eigenvalues -- 4.56456 4.58277 4.58974 4.60156 4.61505 Alpha virt. eigenvalues -- 4.62340 4.63424 4.64155 4.66894 4.67835 Alpha virt. eigenvalues -- 4.69147 4.69541 4.71228 4.73480 4.74056 Alpha virt. eigenvalues -- 4.76283 4.76979 4.79250 4.81203 4.82375 Alpha virt. eigenvalues -- 4.82978 4.83943 4.86024 4.86412 4.87611 Alpha virt. eigenvalues -- 4.89213 4.90642 4.91457 4.92596 4.93591 Alpha virt. eigenvalues -- 4.94876 4.96517 5.00392 5.01756 5.02543 Alpha virt. eigenvalues -- 5.04297 5.05561 5.06430 5.08586 5.09692 Alpha virt. eigenvalues -- 5.11459 5.12876 5.13806 5.15841 5.17219 Alpha virt. eigenvalues -- 5.19111 5.19966 5.20685 5.22704 5.23920 Alpha virt. eigenvalues -- 5.25158 5.27251 5.27945 5.29584 5.29962 Alpha virt. eigenvalues -- 5.31382 5.33318 5.33865 5.36902 5.38851 Alpha virt. eigenvalues -- 5.39735 5.40098 5.42692 5.46064 5.48325 Alpha virt. eigenvalues -- 5.48697 5.50778 5.52503 5.53899 5.54191 Alpha virt. eigenvalues -- 5.56013 5.59567 5.61293 5.62353 5.64573 Alpha virt. eigenvalues -- 5.65267 5.69724 5.72329 5.80368 5.82686 Alpha virt. eigenvalues -- 5.85037 5.85398 5.88000 5.88699 5.90908 Alpha virt. eigenvalues -- 5.93282 5.94608 5.96016 5.98259 5.99343 Alpha virt. eigenvalues -- 6.02509 6.03831 6.05899 6.06895 6.11428 Alpha virt. eigenvalues -- 6.11841 6.13083 6.26239 6.28684 6.32484 Alpha virt. eigenvalues -- 6.36596 6.39735 6.41817 6.48908 6.54179 Alpha virt. eigenvalues -- 6.54738 6.56897 6.58422 6.59579 6.63651 Alpha virt. eigenvalues -- 6.66779 6.67457 6.68185 6.70103 6.71347 Alpha virt. eigenvalues -- 6.73189 6.74720 6.77884 6.82791 6.85111 Alpha virt. eigenvalues -- 6.87337 6.93788 6.99844 7.03346 7.06418 Alpha virt. eigenvalues -- 7.07513 7.17169 7.19464 7.20875 7.21837 Alpha virt. eigenvalues -- 7.28087 7.33423 7.36029 7.42694 7.51890 Alpha virt. eigenvalues -- 7.52621 7.61524 7.84652 7.90425 8.02344 Alpha virt. eigenvalues -- 8.28558 8.41002 13.73830 15.74418 16.65029 Alpha virt. eigenvalues -- 17.58779 17.74298 17.90730 18.15855 18.85487 Alpha virt. eigenvalues -- 19.87987 Beta occ. eigenvalues -- -19.35535 -19.29895 -19.26232 -10.36263 -10.34961 Beta occ. eigenvalues -- -10.29323 -10.28496 -10.28319 -10.28200 -1.27237 Beta occ. eigenvalues -- -1.13931 -0.97046 -0.88940 -0.84950 -0.80157 Beta occ. eigenvalues -- -0.79951 -0.72062 -0.66214 -0.60042 -0.58563 Beta occ. eigenvalues -- -0.58314 -0.56128 -0.54183 -0.52666 -0.51002 Beta occ. eigenvalues -- -0.50485 -0.48316 -0.47814 -0.47126 -0.46686 Beta occ. eigenvalues -- -0.45482 -0.42745 -0.42513 -0.41219 -0.37137 Beta occ. eigenvalues -- -0.33968 Beta virt. eigenvalues -- -0.02516 0.02670 0.03533 0.03588 0.04372 Beta virt. eigenvalues -- 0.04967 0.05243 0.05753 0.06042 0.06892 Beta virt. eigenvalues -- 0.07472 0.07794 0.08112 0.09493 0.09927 Beta virt. eigenvalues -- 0.10515 0.11117 0.11397 0.11716 0.12012 Beta virt. eigenvalues -- 0.12742 0.12816 0.13439 0.13704 0.14158 Beta virt. eigenvalues -- 0.14451 0.14830 0.15197 0.15524 0.15709 Beta virt. eigenvalues -- 0.16914 0.17135 0.17566 0.18314 0.18379 Beta virt. eigenvalues -- 0.19076 0.19696 0.20093 0.20726 0.21678 Beta virt. eigenvalues -- 0.21898 0.22468 0.22808 0.23192 0.23754 Beta virt. eigenvalues -- 0.23988 0.24348 0.25285 0.25763 0.26551 Beta virt. eigenvalues -- 0.26593 0.26917 0.27310 0.27740 0.28873 Beta virt. eigenvalues -- 0.29140 0.29322 0.29609 0.30001 0.30439 Beta virt. eigenvalues -- 0.30979 0.31688 0.31782 0.32408 0.32726 Beta virt. eigenvalues -- 0.33438 0.33704 0.34303 0.34657 0.34940 Beta virt. eigenvalues -- 0.35490 0.35758 0.36430 0.36678 0.37308 Beta virt. eigenvalues -- 0.37872 0.38203 0.38790 0.39532 0.39820 Beta virt. eigenvalues -- 0.40362 0.40609 0.40902 0.41343 0.42018 Beta virt. eigenvalues -- 0.42393 0.43059 0.43164 0.43520 0.43758 Beta virt. eigenvalues -- 0.44118 0.44717 0.45220 0.45639 0.46065 Beta virt. eigenvalues -- 0.46443 0.47074 0.47426 0.48065 0.48210 Beta virt. eigenvalues -- 0.49023 0.49479 0.49838 0.50258 0.50901 Beta virt. eigenvalues -- 0.51231 0.51732 0.52157 0.52687 0.53161 Beta virt. eigenvalues -- 0.53769 0.53985 0.54466 0.54754 0.55454 Beta virt. eigenvalues -- 0.55822 0.56546 0.57390 0.57570 0.58397 Beta virt. eigenvalues -- 0.58907 0.59369 0.60286 0.60624 0.60932 Beta virt. eigenvalues -- 0.61633 0.62496 0.63113 0.63758 0.64075 Beta virt. eigenvalues -- 0.64601 0.65334 0.65737 0.67444 0.67458 Beta virt. eigenvalues -- 0.68468 0.68799 0.69581 0.70308 0.71113 Beta virt. eigenvalues -- 0.71455 0.71994 0.72892 0.73179 0.73890 Beta virt. eigenvalues -- 0.74114 0.75010 0.75481 0.76859 0.77096 Beta virt. eigenvalues -- 0.77967 0.79113 0.79812 0.80100 0.80412 Beta virt. eigenvalues -- 0.80771 0.81130 0.82080 0.83122 0.83715 Beta virt. eigenvalues -- 0.84218 0.85092 0.85722 0.86395 0.86623 Beta virt. eigenvalues -- 0.87039 0.87864 0.88269 0.88537 0.89639 Beta virt. eigenvalues -- 0.89896 0.90455 0.90991 0.91076 0.91753 Beta virt. eigenvalues -- 0.92632 0.93362 0.93594 0.94091 0.94639 Beta virt. eigenvalues -- 0.95639 0.95882 0.96429 0.97122 0.97856 Beta virt. eigenvalues -- 0.98469 0.98963 0.99665 1.00533 1.00956 Beta virt. eigenvalues -- 1.01378 1.01946 1.02432 1.02829 1.03410 Beta virt. eigenvalues -- 1.03970 1.04644 1.05881 1.06552 1.07248 Beta virt. eigenvalues -- 1.07574 1.08641 1.08871 1.09639 1.10849 Beta virt. eigenvalues -- 1.11351 1.11799 1.11907 1.12104 1.12713 Beta virt. eigenvalues -- 1.13674 1.14248 1.15035 1.15539 1.16461 Beta virt. eigenvalues -- 1.16940 1.17584 1.18611 1.19094 1.20214 Beta virt. eigenvalues -- 1.20433 1.21722 1.22796 1.23378 1.23981 Beta virt. eigenvalues -- 1.24998 1.25691 1.26035 1.26646 1.27452 Beta virt. eigenvalues -- 1.27996 1.28596 1.28910 1.30649 1.31509 Beta virt. eigenvalues -- 1.32452 1.32878 1.33936 1.34260 1.35065 Beta virt. eigenvalues -- 1.35291 1.36399 1.37291 1.37892 1.38275 Beta virt. eigenvalues -- 1.38891 1.39616 1.40974 1.41293 1.41969 Beta virt. eigenvalues -- 1.42771 1.43417 1.44555 1.44867 1.45860 Beta virt. eigenvalues -- 1.46732 1.47520 1.48081 1.48564 1.48760 Beta virt. eigenvalues -- 1.49319 1.51048 1.51466 1.52154 1.52831 Beta virt. eigenvalues -- 1.54307 1.54563 1.55017 1.55692 1.56523 Beta virt. eigenvalues -- 1.57087 1.58234 1.58707 1.59399 1.59965 Beta virt. eigenvalues -- 1.60923 1.61473 1.62048 1.62206 1.62884 Beta virt. eigenvalues -- 1.64025 1.64358 1.65184 1.66022 1.66725 Beta virt. eigenvalues -- 1.66820 1.67662 1.68249 1.69063 1.69158 Beta virt. eigenvalues -- 1.70064 1.70803 1.71855 1.72255 1.72987 Beta virt. eigenvalues -- 1.74332 1.74567 1.75643 1.75912 1.76748 Beta virt. eigenvalues -- 1.77244 1.78425 1.79315 1.79771 1.80523 Beta virt. eigenvalues -- 1.80916 1.81526 1.82779 1.83351 1.83867 Beta virt. eigenvalues -- 1.85333 1.85712 1.86284 1.87716 1.88170 Beta virt. eigenvalues -- 1.88574 1.89963 1.91323 1.91402 1.92251 Beta virt. eigenvalues -- 1.93402 1.94286 1.95554 1.96519 1.97416 Beta virt. eigenvalues -- 1.97942 1.99459 1.99678 2.00784 2.01047 Beta virt. eigenvalues -- 2.02456 2.02846 2.03920 2.04100 2.04926 Beta virt. eigenvalues -- 2.05887 2.07734 2.09303 2.10060 2.10800 Beta virt. eigenvalues -- 2.11457 2.12139 2.12447 2.13187 2.14322 Beta virt. eigenvalues -- 2.16656 2.17328 2.18180 2.19441 2.21184 Beta virt. eigenvalues -- 2.21306 2.22399 2.22893 2.23713 2.24270 Beta virt. eigenvalues -- 2.25567 2.26450 2.27506 2.28713 2.29626 Beta virt. eigenvalues -- 2.31339 2.31488 2.31928 2.33466 2.34604 Beta virt. eigenvalues -- 2.35534 2.36053 2.37754 2.38160 2.39120 Beta virt. eigenvalues -- 2.39896 2.40797 2.42072 2.43681 2.46594 Beta virt. eigenvalues -- 2.47708 2.50800 2.51659 2.53879 2.54425 Beta virt. eigenvalues -- 2.55993 2.58572 2.60832 2.61454 2.62510 Beta virt. eigenvalues -- 2.63073 2.66595 2.67564 2.68093 2.68784 Beta virt. eigenvalues -- 2.71821 2.73890 2.75565 2.79207 2.79575 Beta virt. eigenvalues -- 2.81968 2.82796 2.83371 2.87518 2.89905 Beta virt. eigenvalues -- 2.92085 2.93481 2.95023 2.96056 2.97789 Beta virt. eigenvalues -- 2.98863 3.02122 3.02735 3.04743 3.07700 Beta virt. eigenvalues -- 3.09517 3.12668 3.15964 3.16640 3.16946 Beta virt. eigenvalues -- 3.21884 3.23512 3.25657 3.26554 3.28673 Beta virt. eigenvalues -- 3.31364 3.32354 3.32553 3.34873 3.35165 Beta virt. eigenvalues -- 3.36091 3.38348 3.39681 3.42121 3.43552 Beta virt. eigenvalues -- 3.45440 3.46303 3.47261 3.48400 3.48554 Beta virt. eigenvalues -- 3.51050 3.51681 3.52180 3.53442 3.55336 Beta virt. eigenvalues -- 3.55553 3.56211 3.57750 3.58044 3.59069 Beta virt. eigenvalues -- 3.60411 3.60987 3.61354 3.62886 3.64134 Beta virt. eigenvalues -- 3.64709 3.65827 3.67357 3.67716 3.68234 Beta virt. eigenvalues -- 3.68754 3.70528 3.71631 3.72373 3.74230 Beta virt. eigenvalues -- 3.74650 3.75015 3.76462 3.78248 3.79403 Beta virt. eigenvalues -- 3.80136 3.80746 3.83029 3.83551 3.85082 Beta virt. eigenvalues -- 3.85726 3.86954 3.88130 3.89459 3.90579 Beta virt. eigenvalues -- 3.91991 3.92726 3.93571 3.94696 3.96296 Beta virt. eigenvalues -- 3.96786 3.97481 3.98639 4.00926 4.02209 Beta virt. eigenvalues -- 4.03155 4.03531 4.04966 4.06156 4.07030 Beta virt. eigenvalues -- 4.08061 4.09097 4.10230 4.10301 4.13262 Beta virt. eigenvalues -- 4.14461 4.15781 4.16092 4.18149 4.18967 Beta virt. eigenvalues -- 4.21227 4.22406 4.23453 4.25288 4.25648 Beta virt. eigenvalues -- 4.26898 4.29711 4.31060 4.31897 4.33981 Beta virt. eigenvalues -- 4.37177 4.38759 4.39435 4.40232 4.41089 Beta virt. eigenvalues -- 4.43440 4.43937 4.47114 4.48673 4.49191 Beta virt. eigenvalues -- 4.50233 4.50829 4.51377 4.53708 4.53831 Beta virt. eigenvalues -- 4.55359 4.56801 4.58341 4.59076 4.61216 Beta virt. eigenvalues -- 4.61611 4.62512 4.63687 4.64509 4.67259 Beta virt. eigenvalues -- 4.68314 4.69229 4.69887 4.71313 4.73654 Beta virt. eigenvalues -- 4.74918 4.76409 4.77188 4.79403 4.81567 Beta virt. eigenvalues -- 4.82575 4.83114 4.83995 4.86233 4.86698 Beta virt. eigenvalues -- 4.88066 4.89347 4.90710 4.91614 4.92857 Beta virt. eigenvalues -- 4.93685 4.95335 4.96534 5.00485 5.01967 Beta virt. eigenvalues -- 5.02682 5.04337 5.05653 5.06500 5.08693 Beta virt. eigenvalues -- 5.09808 5.11523 5.12978 5.13902 5.15876 Beta virt. eigenvalues -- 5.17383 5.19146 5.20086 5.20714 5.22761 Beta virt. eigenvalues -- 5.24027 5.25191 5.27343 5.28005 5.29670 Beta virt. eigenvalues -- 5.30038 5.31465 5.33391 5.33913 5.36923 Beta virt. eigenvalues -- 5.38870 5.39753 5.40132 5.42728 5.46097 Beta virt. eigenvalues -- 5.48365 5.48760 5.50823 5.52574 5.53920 Beta virt. eigenvalues -- 5.54303 5.56076 5.59660 5.61366 5.62421 Beta virt. eigenvalues -- 5.64643 5.65365 5.69755 5.72392 5.81184 Beta virt. eigenvalues -- 5.82769 5.85089 5.85530 5.88305 5.88810 Beta virt. eigenvalues -- 5.90955 5.93342 5.94870 5.96260 5.98479 Beta virt. eigenvalues -- 5.99746 6.02711 6.04604 6.06689 6.07842 Beta virt. eigenvalues -- 6.11602 6.12413 6.14067 6.27382 6.32144 Beta virt. eigenvalues -- 6.35268 6.38288 6.40964 6.42237 6.49040 Beta virt. eigenvalues -- 6.54705 6.55645 6.58039 6.58771 6.61639 Beta virt. eigenvalues -- 6.63957 6.68200 6.68782 6.69165 6.70533 Beta virt. eigenvalues -- 6.71821 6.73840 6.76385 6.78267 6.85448 Beta virt. eigenvalues -- 6.88227 6.91790 6.95301 7.02314 7.05254 Beta virt. eigenvalues -- 7.07502 7.08970 7.17203 7.19627 7.22827 Beta virt. eigenvalues -- 7.25387 7.29276 7.33483 7.38869 7.44172 Beta virt. eigenvalues -- 7.52638 7.55008 7.61563 7.85777 7.90436 Beta virt. eigenvalues -- 8.03593 8.28562 8.42020 13.76633 15.75812 Beta virt. eigenvalues -- 16.65039 17.58779 17.74293 17.90742 18.15869 Beta virt. eigenvalues -- 18.85504 19.88015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.451026 0.492181 0.025532 -0.042100 -0.067196 -0.038177 2 C 0.492181 6.861534 0.508675 0.296840 -0.573161 -0.164132 3 H 0.025532 0.508675 0.431473 -0.035295 -0.062705 -0.096159 4 H -0.042100 0.296840 -0.035295 0.411920 -0.070864 0.052698 5 C -0.067196 -0.573161 -0.062705 -0.070864 7.606525 -0.953699 6 C -0.038177 -0.164132 -0.096159 0.052698 -0.953699 6.973154 7 H -0.004193 0.004719 -0.001191 0.006504 -0.217037 0.456899 8 H -0.011495 -0.101640 -0.047854 0.025661 -0.241163 0.475775 9 C 0.003113 -0.020863 0.010751 -0.020777 0.227199 -0.188524 10 H -0.000936 -0.011317 -0.000002 0.003045 0.081287 -0.095432 11 C 0.001235 0.006646 0.000967 -0.004010 0.004702 0.052769 12 H 0.000218 -0.000412 0.000065 -0.000551 0.015247 -0.039191 13 H -0.000051 0.001493 0.000215 0.000088 -0.006369 0.011323 14 H 0.000236 0.003625 0.000931 -0.000711 0.003528 -0.009805 15 C -0.022546 0.010624 0.021445 -0.012225 -0.645325 -0.038390 16 H -0.032165 -0.026245 -0.006589 0.011298 -0.239152 0.051047 17 H -0.000039 -0.028680 -0.001939 0.001537 0.077167 0.005936 18 H 0.004245 0.024379 0.003838 -0.005327 -0.038644 -0.072153 19 O 0.038667 0.016351 0.022943 -0.002485 -0.518231 0.180759 20 O -0.006103 0.002798 -0.006002 0.000371 -0.165703 0.085376 21 O -0.005075 -0.014454 -0.008376 0.033576 -0.088847 0.042412 22 H 0.002336 0.005066 0.003640 -0.011068 0.028358 0.020586 7 8 9 10 11 12 1 H -0.004193 -0.011495 0.003113 -0.000936 0.001235 0.000218 2 C 0.004719 -0.101640 -0.020863 -0.011317 0.006646 -0.000412 3 H -0.001191 -0.047854 0.010751 -0.000002 0.000967 0.000065 4 H 0.006504 0.025661 -0.020777 0.003045 -0.004010 -0.000551 5 C -0.217037 -0.241163 0.227199 0.081287 0.004702 0.015247 6 C 0.456899 0.475775 -0.188524 -0.095432 0.052769 -0.039191 7 H 0.629757 -0.026453 -0.058012 0.017815 0.009606 -0.018739 8 H -0.026453 0.695064 -0.035182 0.012274 -0.062365 -0.015907 9 C -0.058012 -0.035182 5.670408 0.418568 -0.385910 0.018001 10 H 0.017815 0.012274 0.418568 0.535358 -0.164606 -0.010277 11 C 0.009606 -0.062365 -0.385910 -0.164606 6.510378 0.414593 12 H -0.018739 -0.015907 0.018001 -0.010277 0.414593 0.362749 13 H 0.000745 -0.000961 -0.055753 -0.014684 0.465163 -0.007167 14 H 0.002059 -0.023354 -0.057648 -0.003545 0.415412 0.006877 15 C -0.065937 -0.017236 0.006259 -0.035103 -0.006220 0.005647 16 H 0.005512 0.005156 -0.005404 0.006266 -0.000949 -0.000383 17 H -0.001237 0.010093 -0.013419 -0.019986 -0.001522 0.000194 18 H -0.031621 -0.008397 0.017613 -0.005770 0.002169 0.002242 19 O 0.034791 0.035935 -0.018240 -0.003989 -0.003357 -0.000644 20 O -0.037996 -0.004263 -0.013578 -0.002613 0.005301 -0.000007 21 O 0.000841 0.010203 -0.268395 -0.037464 0.021479 -0.000986 22 H -0.001430 -0.019542 -0.017815 -0.021370 0.039910 0.001258 13 14 15 16 17 18 1 H -0.000051 0.000236 -0.022546 -0.032165 -0.000039 0.004245 2 C 0.001493 0.003625 0.010624 -0.026245 -0.028680 0.024379 3 H 0.000215 0.000931 0.021445 -0.006589 -0.001939 0.003838 4 H 0.000088 -0.000711 -0.012225 0.011298 0.001537 -0.005327 5 C -0.006369 0.003528 -0.645325 -0.239152 0.077167 -0.038644 6 C 0.011323 -0.009805 -0.038390 0.051047 0.005936 -0.072153 7 H 0.000745 0.002059 -0.065937 0.005512 -0.001237 -0.031621 8 H -0.000961 -0.023354 -0.017236 0.005156 0.010093 -0.008397 9 C -0.055753 -0.057648 0.006259 -0.005404 -0.013419 0.017613 10 H -0.014684 -0.003545 -0.035103 0.006266 -0.019986 -0.005770 11 C 0.465163 0.415412 -0.006220 -0.000949 -0.001522 0.002169 12 H -0.007167 0.006877 0.005647 -0.000383 0.000194 0.002242 13 H 0.389818 -0.002858 0.001155 0.000207 -0.000258 -0.000303 14 H -0.002858 0.374357 -0.001840 -0.000132 -0.000832 0.000066 15 C 0.001155 -0.001840 6.733296 0.565109 0.293866 0.412056 16 H 0.000207 -0.000132 0.565109 0.565862 -0.040186 -0.029352 17 H -0.000258 -0.000832 0.293866 -0.040186 0.405453 -0.012105 18 H -0.000303 0.000066 0.412056 -0.029352 -0.012105 0.391981 19 O -0.000045 -0.000769 0.070109 0.003526 -0.004198 0.009905 20 O 0.000538 0.000749 0.037704 0.002432 -0.002405 0.015752 21 O -0.022886 0.014605 0.001230 0.003865 0.005406 -0.001935 22 H 0.008576 0.009311 0.002181 -0.000756 0.000691 0.000975 19 20 21 22 1 H 0.038667 -0.006103 -0.005075 0.002336 2 C 0.016351 0.002798 -0.014454 0.005066 3 H 0.022943 -0.006002 -0.008376 0.003640 4 H -0.002485 0.000371 0.033576 -0.011068 5 C -0.518231 -0.165703 -0.088847 0.028358 6 C 0.180759 0.085376 0.042412 0.020586 7 H 0.034791 -0.037996 0.000841 -0.001430 8 H 0.035935 -0.004263 0.010203 -0.019542 9 C -0.018240 -0.013578 -0.268395 -0.017815 10 H -0.003989 -0.002613 -0.037464 -0.021370 11 C -0.003357 0.005301 0.021479 0.039910 12 H -0.000644 -0.000007 -0.000986 0.001258 13 H -0.000045 0.000538 -0.022886 0.008576 14 H -0.000769 0.000749 0.014605 0.009311 15 C 0.070109 0.037704 0.001230 0.002181 16 H 0.003526 0.002432 0.003865 -0.000756 17 H -0.004198 -0.002405 0.005406 0.000691 18 H 0.009905 0.015752 -0.001935 0.000975 19 O 8.760277 -0.302864 0.005008 -0.000550 20 O -0.302864 8.812690 0.000747 0.000155 21 O 0.005008 0.000747 8.875849 0.148494 22 H -0.000550 0.000155 0.148494 0.705397 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002319 0.004453 -0.006603 0.003542 -0.009045 0.004923 2 C 0.004453 0.012076 -0.002674 -0.001786 -0.000485 0.000480 3 H -0.006603 -0.002674 0.002027 0.004847 0.000518 -0.002169 4 H 0.003542 -0.001786 0.004847 -0.007069 0.004312 -0.007001 5 C -0.009045 -0.000485 0.000518 0.004312 -0.084905 0.037966 6 C 0.004923 0.000480 -0.002169 -0.007001 0.037966 0.029866 7 H -0.000582 -0.003112 0.002010 -0.000425 0.011092 -0.053012 8 H -0.000778 -0.002453 0.002809 -0.000350 0.004902 -0.034701 9 C -0.001920 -0.002532 0.000647 0.002509 -0.011831 0.005337 10 H -0.000129 -0.000571 -0.000043 0.000033 0.000194 0.003916 11 C 0.000300 0.000995 -0.000474 -0.000383 -0.000476 0.010962 12 H 0.000041 0.000388 -0.000051 0.000016 -0.000748 0.002553 13 H 0.000011 -0.000019 -0.000015 -0.000037 -0.000232 0.001229 14 H -0.000005 -0.000092 -0.000039 -0.000036 0.000422 0.000942 15 C 0.000964 -0.003354 -0.001805 0.001962 0.015565 0.029398 16 H 0.002482 0.001925 -0.000499 -0.000459 -0.006680 0.007231 17 H -0.002085 -0.002382 0.001109 -0.000689 0.007480 -0.017411 18 H 0.000493 0.001725 -0.000380 0.000355 -0.004709 0.009658 19 O 0.002409 0.007119 0.000852 0.000726 -0.005083 -0.034336 20 O -0.000354 -0.000069 -0.000220 0.000025 0.038707 0.010908 21 O 0.000485 0.000144 -0.000449 -0.001030 -0.000189 0.002227 22 H -0.000141 -0.000433 0.000014 0.000684 0.000000 -0.000600 7 8 9 10 11 12 1 H -0.000582 -0.000778 -0.001920 -0.000129 0.000300 0.000041 2 C -0.003112 -0.002453 -0.002532 -0.000571 0.000995 0.000388 3 H 0.002010 0.002809 0.000647 -0.000043 -0.000474 -0.000051 4 H -0.000425 -0.000350 0.002509 0.000033 -0.000383 0.000016 5 C 0.011092 0.004902 -0.011831 0.000194 -0.000476 -0.000748 6 C -0.053012 -0.034701 0.005337 0.003916 0.010962 0.002553 7 H 0.024006 0.012295 0.020775 -0.001933 -0.010443 -0.000040 8 H 0.012295 0.012559 0.015133 0.000074 -0.006639 0.000159 9 C 0.020775 0.015133 -0.003535 -0.002996 -0.007402 -0.002211 10 H -0.001933 0.000074 -0.002996 0.003753 0.000387 -0.000598 11 C -0.010443 -0.006639 -0.007402 0.000387 0.008444 0.000055 12 H -0.000040 0.000159 -0.002211 -0.000598 0.000055 0.000505 13 H -0.000664 -0.000380 -0.002049 0.000157 0.001172 -0.000807 14 H -0.002513 -0.002232 -0.002073 0.000256 0.002464 0.000321 15 C 0.003499 0.001659 -0.012976 -0.001709 0.001322 0.000253 16 H -0.001556 -0.000125 -0.003051 -0.000212 0.000480 0.000068 17 H 0.003271 0.000087 0.009479 -0.000810 -0.001393 -0.000147 18 H -0.002998 -0.000628 -0.004949 -0.000395 0.001111 0.000270 19 O 0.011613 0.009799 0.006224 -0.000285 -0.002408 -0.000107 20 O -0.016894 -0.008813 -0.002739 0.000488 0.001848 0.000167 21 O -0.002060 -0.001725 -0.001615 0.000451 0.001425 -0.000036 22 H 0.000770 0.001080 0.000484 -0.000011 -0.001003 -0.000062 13 14 15 16 17 18 1 H 0.000011 -0.000005 0.000964 0.002482 -0.002085 0.000493 2 C -0.000019 -0.000092 -0.003354 0.001925 -0.002382 0.001725 3 H -0.000015 -0.000039 -0.001805 -0.000499 0.001109 -0.000380 4 H -0.000037 -0.000036 0.001962 -0.000459 -0.000689 0.000355 5 C -0.000232 0.000422 0.015565 -0.006680 0.007480 -0.004709 6 C 0.001229 0.000942 0.029398 0.007231 -0.017411 0.009658 7 H -0.000664 -0.002513 0.003499 -0.001556 0.003271 -0.002998 8 H -0.000380 -0.002232 0.001659 -0.000125 0.000087 -0.000628 9 C -0.002049 -0.002073 -0.012976 -0.003051 0.009479 -0.004949 10 H 0.000157 0.000256 -0.001709 -0.000212 -0.000810 -0.000395 11 C 0.001172 0.002464 0.001322 0.000480 -0.001393 0.001111 12 H -0.000807 0.000321 0.000253 0.000068 -0.000147 0.000270 13 H 0.001220 0.000331 -0.000002 0.000034 -0.000102 0.000091 14 H 0.000331 0.001953 -0.000125 -0.000004 -0.000006 0.000057 15 C -0.000002 -0.000125 -0.016864 -0.003730 0.005547 -0.002776 16 H 0.000034 -0.000004 -0.003730 0.004834 -0.005864 0.002533 17 H -0.000102 -0.000006 0.005547 -0.005864 0.007122 -0.002863 18 H 0.000091 0.000057 -0.002776 0.002533 -0.002863 0.003961 19 O -0.000113 -0.000252 -0.007376 0.005089 -0.003658 0.004696 20 O 0.000056 0.000226 -0.009796 -0.006750 0.003904 -0.008048 21 O 0.000575 0.000615 0.000939 0.000221 -0.000857 0.000287 22 H -0.000296 -0.000372 -0.000300 -0.000008 0.000179 -0.000091 19 20 21 22 1 H 0.002409 -0.000354 0.000485 -0.000141 2 C 0.007119 -0.000069 0.000144 -0.000433 3 H 0.000852 -0.000220 -0.000449 0.000014 4 H 0.000726 0.000025 -0.001030 0.000684 5 C -0.005083 0.038707 -0.000189 0.000000 6 C -0.034336 0.010908 0.002227 -0.000600 7 H 0.011613 -0.016894 -0.002060 0.000770 8 H 0.009799 -0.008813 -0.001725 0.001080 9 C 0.006224 -0.002739 -0.001615 0.000484 10 H -0.000285 0.000488 0.000451 -0.000011 11 C -0.002408 0.001848 0.001425 -0.001003 12 H -0.000107 0.000167 -0.000036 -0.000062 13 H -0.000113 0.000056 0.000575 -0.000296 14 H -0.000252 0.000226 0.000615 -0.000372 15 C -0.007376 -0.009796 0.000939 -0.000300 16 H 0.005089 -0.006750 0.000221 -0.000008 17 H -0.003658 0.003904 -0.000857 0.000179 18 H 0.004696 -0.008048 0.000287 -0.000091 19 O 0.479761 -0.176217 -0.000315 0.000115 20 O -0.176217 0.873196 0.000235 -0.000060 21 O -0.000315 0.000235 0.001854 -0.000733 22 H 0.000115 -0.000060 -0.000733 0.000404 Mulliken charges and spin densities: 1 2 1 H 0.211289 0.000780 2 C -1.294029 0.009342 3 H 0.235639 -0.000588 4 H 0.361872 -0.000253 5 C 1.844085 -0.003223 6 C -0.713071 0.008365 7 H 0.294599 -0.006901 8 H 0.345650 0.001735 9 C 0.787608 -0.001291 10 H 0.352481 0.000016 11 C -1.321392 0.000344 12 H 0.267172 -0.000013 13 H 0.232016 0.000163 14 H 0.269739 -0.000163 15 C -1.315858 0.000294 16 H 0.161032 -0.004041 17 H 0.326462 -0.000091 18 H 0.320386 -0.002600 19 O -0.322900 0.298254 20 O -0.423079 0.699802 21 O -0.715297 0.000448 22 H 0.095596 -0.000378 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.485229 0.009281 5 C 1.844085 -0.003223 6 C -0.072822 0.003198 9 C 1.140089 -0.001274 11 C -0.552465 0.000332 15 C -0.507978 -0.006438 19 O -0.322900 0.298254 20 O -0.423079 0.699802 21 O -0.619702 0.000069 APT charges: 1 1 H 0.000172 2 C -0.029312 3 H -0.001592 4 H 0.045616 5 C 0.454547 6 C -0.060167 7 H 0.016361 8 H -0.028255 9 C 0.504621 10 H -0.031978 11 C -0.003817 12 H 0.002359 13 H -0.010696 14 H -0.017354 15 C -0.045768 16 H 0.002049 17 H 0.026445 18 H 0.013580 19 O -0.318937 20 O -0.147248 21 O -0.614814 22 H 0.244187 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.014884 5 C 0.454547 6 C -0.072061 9 C 0.472642 11 C -0.029508 15 C -0.003693 19 O -0.318937 20 O -0.147248 21 O -0.370626 Electronic spatial extent (au): = 1415.9643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2405 Y= 0.8080 Z= -0.4261 Tot= 2.4196 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.8286 YY= -58.3669 ZZ= -53.5000 XY= -6.9021 XZ= -4.4109 YZ= -2.3041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9301 YY= -0.4684 ZZ= 4.3985 XY= -6.9021 XZ= -4.4109 YZ= -2.3041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.7295 YYY= -0.7218 ZZZ= -3.5446 XYY= 0.3863 XXY= 6.8184 XXZ= -2.3140 XZZ= 1.7275 YZZ= 1.2880 YYZ= -2.5558 XYZ= -4.7519 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1142.2682 YYYY= -446.9787 ZZZZ= -244.7077 XXXY= -12.7478 XXXZ= -21.5857 YYYX= 10.5392 YYYZ= -5.3646 ZZZX= 0.5508 ZZZY= -2.1531 XXYY= -275.9785 XXZZ= -218.0858 YYZZ= -114.3020 XXYZ= -13.7071 YYXZ= -5.8760 ZZXY= 11.9180 N-N= 5.061285908576D+02 E-N=-2.092373373791D+03 KE= 4.593302642586D+02 Exact polarizability: 95.126 0.791 89.988 -1.529 -1.928 80.032 Approx polarizability: 91.483 4.011 98.687 -0.778 -3.401 90.930 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00010 -0.44900 -0.16022 -0.14977 2 C(13) -0.00088 -0.98501 -0.35147 -0.32856 3 H(1) -0.00010 -0.43617 -0.15564 -0.14549 4 H(1) -0.00049 -2.18644 -0.78018 -0.72932 5 C(13) -0.00937 -10.53607 -3.75953 -3.51445 6 C(13) 0.00241 2.70618 0.96563 0.90268 7 H(1) -0.00040 -1.80336 -0.64349 -0.60154 8 H(1) -0.00020 -0.87260 -0.31136 -0.29107 9 C(13) -0.00086 -0.96968 -0.34601 -0.32345 10 H(1) 0.00001 0.03086 0.01101 0.01030 11 C(13) 0.00058 0.64797 0.23121 0.21614 12 H(1) 0.00001 0.03663 0.01307 0.01222 13 H(1) 0.00011 0.47176 0.16834 0.15736 14 H(1) -0.00001 -0.04268 -0.01523 -0.01424 15 C(13) 0.00273 3.06695 1.09436 1.02302 16 H(1) -0.00026 -1.17690 -0.41995 -0.39257 17 H(1) -0.00045 -1.99763 -0.71280 -0.66634 18 H(1) -0.00007 -0.32439 -0.11575 -0.10821 19 O(17) 0.03988 -24.17714 -8.62700 -8.06462 20 O(17) 0.04000 -24.24724 -8.65202 -8.08801 21 O(17) 0.00009 -0.05255 -0.01875 -0.01753 22 H(1) 0.00000 -0.01542 -0.00550 -0.00514 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004501 0.009117 -0.004615 2 Atom -0.001624 0.005896 -0.004272 3 Atom -0.002112 0.003987 -0.001875 4 Atom -0.000286 0.002690 -0.002404 5 Atom 0.005196 0.000890 -0.006086 6 Atom 0.012037 0.003780 -0.015817 7 Atom 0.018140 -0.007629 -0.010511 8 Atom 0.006748 -0.004732 -0.002016 9 Atom 0.004306 -0.001874 -0.002432 10 Atom 0.002628 -0.001710 -0.000918 11 Atom 0.002964 -0.001392 -0.001572 12 Atom 0.002309 -0.000972 -0.001338 13 Atom 0.001392 -0.000715 -0.000677 14 Atom 0.001976 -0.001074 -0.000902 15 Atom -0.009971 -0.007311 0.017282 16 Atom -0.005585 0.002066 0.003519 17 Atom -0.000262 -0.000031 0.000293 18 Atom -0.002628 -0.004058 0.006686 19 Atom -0.025683 -0.431407 0.457089 20 Atom -0.088660 -0.750842 0.839502 21 Atom 0.001360 0.000053 -0.001413 22 Atom 0.001497 -0.000398 -0.001100 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001651 -0.000156 -0.000642 2 Atom 0.006135 -0.001554 -0.001040 3 Atom 0.004488 -0.002650 -0.004742 4 Atom 0.003316 -0.000201 0.000018 5 Atom 0.009820 0.003942 0.003341 6 Atom -0.010510 -0.000256 0.000409 7 Atom -0.001735 0.001349 -0.001174 8 Atom 0.001784 -0.005464 -0.000645 9 Atom 0.001547 0.000736 0.000189 10 Atom 0.001017 0.002071 0.000488 11 Atom -0.000460 -0.000074 0.000048 12 Atom -0.000824 0.000322 -0.000108 13 Atom 0.000092 0.000272 0.000038 14 Atom -0.000037 -0.000606 0.000010 15 Atom 0.005347 0.006754 0.003796 16 Atom 0.000718 0.000685 0.008466 17 Atom 0.003449 0.003075 0.002948 18 Atom 0.003239 0.008740 0.004352 19 Atom -0.551439 -0.984839 0.768018 20 Atom -1.032819 -1.785883 1.341167 21 Atom 0.001739 0.000204 0.000220 22 Atom 0.001369 -0.000317 -0.000195 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0048 -2.537 -0.905 -0.846 0.8079 -0.0691 0.5852 1 H(1) Bbb -0.0046 -2.449 -0.874 -0.817 -0.5772 0.1075 0.8095 Bcc 0.0093 4.986 1.779 1.663 0.1188 0.9918 -0.0470 Baa -0.0057 -0.759 -0.271 -0.253 0.7426 -0.3425 0.5756 2 C(13) Bbb -0.0039 -0.520 -0.186 -0.173 -0.4554 0.3720 0.8088 Bcc 0.0095 1.279 0.456 0.427 0.4911 0.8627 -0.1203 Baa -0.0046 -2.480 -0.885 -0.827 0.6718 0.0564 0.7385 3 H(1) Bbb -0.0044 -2.355 -0.840 -0.785 -0.6082 0.6110 0.5066 Bcc 0.0091 4.834 1.725 1.613 0.4227 0.7896 -0.4448 Baa -0.0026 -1.386 -0.495 -0.462 0.6214 -0.3920 0.6784 4 H(1) Bbb -0.0022 -1.195 -0.426 -0.399 -0.5643 0.3768 0.7346 Bcc 0.0048 2.581 0.921 0.861 0.5436 0.8392 -0.0129 Baa -0.0074 -0.997 -0.356 -0.332 0.0025 -0.3753 0.9269 5 C(13) Bbb -0.0070 -0.935 -0.334 -0.312 -0.6562 0.6988 0.2847 Bcc 0.0144 1.932 0.689 0.645 0.7546 0.6090 0.2445 Baa -0.0158 -2.124 -0.758 -0.708 0.0016 -0.0200 0.9998 6 C(13) Bbb -0.0034 -0.454 -0.162 -0.151 0.5634 0.8261 0.0156 Bcc 0.0192 2.577 0.920 0.860 0.8262 -0.5632 -0.0126 Baa -0.0109 -5.840 -2.084 -1.948 -0.0247 0.3221 0.9464 7 H(1) Bbb -0.0074 -3.938 -1.405 -1.314 0.0811 0.9442 -0.3192 Bcc 0.0183 9.778 3.489 3.262 0.9964 -0.0688 0.0494 Baa -0.0051 -2.702 -0.964 -0.901 -0.2821 0.9066 -0.3139 8 H(1) Bbb -0.0046 -2.431 -0.867 -0.811 0.3465 0.4014 0.8478 Bcc 0.0096 5.132 1.831 1.712 0.8946 0.1304 -0.4274 Baa -0.0025 -0.337 -0.120 -0.113 -0.0901 -0.0752 0.9931 9 C(13) Bbb -0.0022 -0.300 -0.107 -0.100 -0.2353 0.9705 0.0521 Bcc 0.0048 0.638 0.228 0.213 0.9677 0.2289 0.1052 Baa -0.0019 -1.038 -0.370 -0.346 -0.0781 0.9522 -0.2952 10 H(1) Bbb -0.0019 -0.996 -0.355 -0.332 -0.4497 0.2306 0.8629 Bcc 0.0038 2.034 0.726 0.678 0.8898 0.2001 0.4102 Baa -0.0016 -0.213 -0.076 -0.071 -0.0115 -0.2699 0.9628 11 C(13) Bbb -0.0014 -0.192 -0.068 -0.064 0.1047 0.9573 0.2696 Bcc 0.0030 0.404 0.144 0.135 0.9944 -0.1039 -0.0172 Baa -0.0014 -0.732 -0.261 -0.244 -0.0499 0.1621 0.9855 12 H(1) Bbb -0.0012 -0.620 -0.221 -0.207 0.2413 0.9595 -0.1456 Bcc 0.0025 1.352 0.482 0.451 0.9692 -0.2306 0.0870 Baa -0.0007 -0.396 -0.141 -0.132 0.0516 0.7516 -0.6576 13 H(1) Bbb -0.0007 -0.368 -0.131 -0.123 -0.1259 0.6582 0.7423 Bcc 0.0014 0.764 0.273 0.255 0.9907 0.0445 0.1285 Baa -0.0011 -0.573 -0.205 -0.191 0.0015 0.9986 -0.0537 14 H(1) Bbb -0.0010 -0.546 -0.195 -0.182 0.1983 0.0523 0.9787 Bcc 0.0021 1.120 0.400 0.373 0.9801 -0.0121 -0.1979 Baa -0.0145 -1.943 -0.693 -0.648 0.8235 -0.5568 -0.1086 15 C(13) Bbb -0.0053 -0.711 -0.254 -0.237 0.5099 0.8103 -0.2887 Bcc 0.0198 2.654 0.947 0.885 0.2488 0.1824 0.9512 Baa -0.0057 -3.066 -1.094 -1.023 -0.5335 0.6437 -0.5487 16 H(1) Bbb -0.0056 -2.989 -1.066 -0.997 0.8438 0.3603 -0.3978 Bcc 0.0113 6.054 2.160 2.020 0.0584 0.6752 0.7353 Baa -0.0036 -1.930 -0.689 -0.644 0.7640 -0.6332 -0.1236 17 H(1) Bbb -0.0027 -1.439 -0.514 -0.480 -0.2939 -0.5121 0.8071 Bcc 0.0063 3.369 1.202 1.124 0.5743 0.5803 0.5774 Baa -0.0080 -4.264 -1.521 -1.422 0.8660 -0.2124 -0.4527 18 H(1) Bbb -0.0056 -2.985 -1.065 -0.996 0.0408 0.9323 -0.3594 Bcc 0.0136 7.248 2.586 2.418 0.4984 0.2928 0.8160 Baa -0.8760 63.384 22.617 21.143 -0.1073 0.8251 -0.5547 19 O(17) Bbb -0.7811 56.521 20.168 18.853 0.8235 0.3863 0.4154 Bcc 1.6571 -119.905 -42.785 -39.996 -0.5570 0.4122 0.7210 Baa -1.5176 109.813 39.184 36.630 0.1998 0.9090 -0.3658 20 O(17) Bbb -1.4696 106.337 37.944 35.470 0.8061 0.0598 0.5887 Bcc 2.9872 -216.150 -77.128 -72.100 -0.5570 0.4125 0.7208 Baa -0.0014 0.105 0.037 0.035 0.0627 -0.2154 0.9745 21 O(17) Bbb -0.0011 0.082 0.029 0.027 -0.5701 0.7937 0.2121 Bcc 0.0026 -0.187 -0.067 -0.062 0.8192 0.5688 0.0730 Baa -0.0012 -0.617 -0.220 -0.206 -0.1600 0.5062 0.8474 22 H(1) Bbb -0.0011 -0.587 -0.209 -0.196 -0.4472 0.7281 -0.5194 Bcc 0.0023 1.204 0.429 0.401 0.8800 0.4621 -0.1099 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -14.0676 -6.3778 -0.0008 -0.0002 0.0004 5.8178 Low frequencies --- 46.2068 109.1539 130.2747 Diagonal vibrational polarizability: 61.7531879 15.1691109 31.5567839 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 -- 46.0630 109.1378 130.2742 Red. masses -- 3.7750 3.6605 3.5596 Frc consts -- 0.0047 0.0257 0.0356 IR Inten -- 3.1150 1.7013 1.8526 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.02 0.14 0.11 -0.08 -0.16 0.01 -0.05 -0.26 2 6 0.03 0.03 0.15 0.16 -0.07 0.01 0.08 -0.02 -0.04 3 1 0.08 0.10 0.15 0.36 -0.07 0.02 0.29 -0.09 -0.02 4 1 0.02 0.01 0.23 0.09 -0.06 0.16 -0.02 0.04 0.08 5 6 -0.01 -0.01 0.07 0.03 -0.07 0.02 -0.01 0.03 0.07 6 6 0.00 0.00 0.08 0.02 -0.13 0.12 -0.05 -0.07 0.16 7 1 0.03 0.01 0.16 0.04 -0.10 0.29 -0.08 -0.02 0.31 8 1 -0.05 -0.07 0.07 -0.03 -0.30 0.11 -0.11 -0.22 0.14 9 6 0.02 0.09 -0.02 0.05 0.00 0.01 0.00 -0.03 0.03 10 1 0.05 0.31 0.00 0.15 -0.03 0.02 0.12 -0.04 0.04 11 6 -0.02 -0.04 0.16 0.12 0.13 -0.11 -0.03 0.00 -0.12 12 1 -0.03 0.03 0.41 0.25 0.08 -0.15 0.01 -0.01 -0.12 13 1 0.01 0.06 0.06 0.13 0.20 -0.17 0.02 0.00 -0.22 14 1 -0.07 -0.29 0.14 0.04 0.21 -0.12 -0.16 0.04 -0.14 15 6 -0.09 -0.11 0.07 -0.07 -0.05 0.01 -0.05 0.16 0.05 16 1 -0.10 -0.14 0.05 -0.03 0.05 -0.06 0.04 0.38 -0.02 17 1 -0.12 -0.12 0.15 -0.03 -0.13 0.06 0.07 0.00 0.07 18 1 -0.09 -0.14 0.01 -0.20 -0.05 0.01 -0.29 0.17 0.09 19 8 0.02 0.02 -0.04 0.05 0.00 -0.09 -0.05 0.06 0.11 20 8 -0.02 0.00 -0.12 -0.22 0.12 0.06 0.17 -0.11 -0.20 21 8 0.07 0.03 -0.30 -0.10 0.04 -0.01 -0.05 -0.02 -0.01 22 1 -0.01 -0.16 -0.34 -0.19 0.07 -0.03 -0.20 0.01 -0.04 4 5 6 A A A Frequencies -- 179.3316 219.9176 245.8240 Red. masses -- 4.1135 1.1686 1.0680 Frc consts -- 0.0779 0.0333 0.0380 IR Inten -- 3.8664 17.7740 1.4934 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.04 0.09 -0.27 -0.24 -0.33 0.02 0.02 0.04 2 6 0.09 -0.03 -0.01 -0.03 0.03 0.02 0.00 0.00 -0.01 3 1 -0.04 -0.03 -0.02 0.44 0.13 0.03 -0.06 0.00 -0.01 4 1 0.17 -0.10 -0.09 -0.35 0.25 0.40 0.03 -0.01 -0.05 5 6 0.05 -0.04 -0.03 0.02 0.01 -0.02 0.01 0.00 -0.01 6 6 -0.02 -0.11 -0.10 0.01 0.01 -0.04 0.01 0.00 0.00 7 1 -0.04 -0.11 -0.12 -0.01 0.00 -0.07 0.00 0.00 -0.04 8 1 0.00 -0.07 -0.10 0.02 0.03 -0.04 0.03 0.03 0.00 9 6 -0.08 -0.04 -0.03 -0.01 -0.02 -0.01 0.00 -0.01 0.01 10 1 -0.17 -0.01 -0.04 -0.03 -0.02 -0.01 0.01 -0.03 0.01 11 6 0.08 0.08 0.17 0.00 -0.03 0.03 -0.02 -0.01 -0.02 12 1 0.17 0.06 0.18 -0.01 -0.02 0.06 0.21 0.05 0.49 13 1 -0.03 0.22 0.30 -0.01 -0.01 0.04 0.12 0.31 -0.44 14 1 0.25 0.05 0.19 0.02 -0.06 0.03 -0.41 -0.42 -0.09 15 6 0.24 -0.04 0.00 0.03 -0.01 -0.02 0.02 0.00 -0.01 16 1 0.25 -0.07 0.13 0.08 0.08 0.00 -0.01 -0.07 0.01 17 1 0.26 0.00 -0.09 0.10 -0.10 0.00 -0.01 0.06 -0.03 18 1 0.34 -0.04 0.00 -0.06 -0.03 -0.05 0.10 0.01 0.00 19 8 -0.10 0.12 0.12 0.02 0.00 -0.01 0.02 0.00 -0.02 20 8 -0.02 0.00 -0.11 0.03 0.02 0.04 0.00 0.01 0.00 21 8 -0.22 0.00 -0.04 -0.03 -0.02 0.00 -0.02 0.00 0.04 22 1 -0.11 -0.02 -0.02 -0.34 0.08 -0.07 -0.14 0.06 0.02 7 8 9 A A A Frequencies -- 257.3853 272.9707 286.2288 Red. masses -- 2.8781 1.3421 1.0628 Frc consts -- 0.1123 0.0589 0.0513 IR Inten -- 1.7949 24.6953 58.4001 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 0.21 0.19 -0.11 -0.09 -0.02 -0.08 -0.11 -0.23 2 6 0.13 0.07 0.07 -0.07 -0.02 -0.02 0.03 -0.01 -0.01 3 1 0.02 0.15 0.05 -0.09 -0.05 -0.01 0.31 0.01 0.01 4 1 0.26 -0.09 0.05 -0.12 0.07 -0.05 -0.11 0.07 0.19 5 6 0.02 0.02 -0.02 0.01 0.00 0.02 0.00 -0.01 0.00 6 6 -0.04 -0.03 -0.01 0.01 -0.01 0.06 -0.01 -0.01 0.00 7 1 -0.09 -0.01 0.01 0.00 0.01 0.12 0.00 0.00 0.03 8 1 -0.04 -0.05 -0.01 0.01 -0.08 0.06 -0.02 -0.03 0.00 9 6 -0.08 -0.03 -0.01 0.03 0.00 0.03 -0.01 0.02 0.00 10 1 -0.09 -0.02 0.00 0.07 0.02 0.04 -0.02 0.01 0.00 11 6 -0.08 -0.02 -0.02 0.01 -0.02 -0.01 -0.03 0.02 -0.02 12 1 -0.15 -0.04 -0.16 -0.05 -0.03 -0.12 -0.01 0.02 0.01 13 1 -0.10 -0.12 0.08 0.00 -0.11 0.04 0.00 0.02 -0.07 14 1 0.00 0.10 0.00 0.05 0.08 0.00 -0.09 -0.02 -0.03 15 6 -0.06 0.00 -0.02 0.06 0.03 0.02 0.01 -0.01 0.00 16 1 -0.24 -0.34 -0.08 -0.12 -0.36 0.07 -0.11 -0.27 0.02 17 1 -0.30 0.31 -0.03 -0.16 0.39 -0.11 -0.15 0.22 -0.04 18 1 0.27 0.04 0.03 0.51 0.09 0.12 0.29 0.02 0.05 19 8 0.11 -0.03 -0.07 0.02 0.01 -0.02 -0.02 0.01 0.02 20 8 0.18 0.03 0.10 -0.06 0.01 -0.07 -0.01 -0.01 0.00 21 8 -0.16 -0.02 -0.04 0.04 -0.01 0.00 0.00 0.02 0.00 22 1 -0.27 0.00 -0.06 -0.46 0.10 -0.11 0.68 -0.16 0.15 10 11 12 A A A Frequencies -- 310.9564 324.9772 364.3245 Red. masses -- 2.5071 2.4841 2.6980 Frc consts -- 0.1428 0.1546 0.2110 IR Inten -- 16.2265 10.5894 2.5752 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.07 -0.25 0.06 0.06 -0.05 0.13 0.06 0.20 2 6 0.17 -0.07 -0.08 0.05 0.01 0.02 0.09 0.00 0.16 3 1 0.31 -0.15 -0.06 0.15 0.06 0.02 0.17 0.22 0.14 4 1 0.20 -0.15 0.00 0.05 -0.04 0.12 0.13 -0.15 0.35 5 6 -0.01 -0.03 -0.02 -0.04 -0.01 -0.01 -0.02 -0.07 0.00 6 6 0.00 0.05 -0.03 0.00 0.01 -0.09 0.00 0.01 -0.07 7 1 0.10 0.02 -0.05 0.01 -0.02 -0.22 0.08 -0.03 -0.16 8 1 0.02 0.07 -0.02 -0.01 0.14 -0.09 -0.01 0.12 -0.06 9 6 -0.02 0.11 0.00 0.03 -0.06 -0.05 -0.02 0.03 -0.03 10 1 -0.04 0.12 0.00 -0.03 -0.08 -0.06 -0.06 0.02 -0.04 11 6 -0.15 -0.01 -0.01 0.16 0.04 0.02 -0.03 0.00 0.01 12 1 -0.32 0.03 -0.03 0.34 0.00 0.08 -0.08 0.02 0.03 13 1 -0.10 -0.18 -0.01 0.09 0.26 0.03 -0.04 -0.02 0.02 14 1 -0.15 -0.01 -0.01 0.20 0.00 0.02 -0.01 -0.04 0.01 15 6 0.02 -0.11 -0.01 -0.18 0.03 -0.03 0.06 0.20 -0.01 16 1 0.00 -0.17 0.05 -0.33 -0.21 -0.19 0.11 0.33 -0.07 17 1 0.00 -0.12 0.04 -0.39 0.25 0.03 0.12 0.27 -0.25 18 1 0.06 -0.16 -0.09 0.00 0.07 0.04 0.04 0.34 0.26 19 8 -0.08 0.00 0.07 -0.12 0.04 0.10 0.00 -0.13 -0.05 20 8 -0.01 -0.03 0.02 0.01 -0.02 0.03 -0.12 -0.11 -0.03 21 8 0.09 0.09 0.04 0.09 -0.07 0.01 0.02 0.03 0.01 22 1 -0.46 0.26 -0.07 -0.28 0.06 -0.07 -0.04 0.08 0.00 13 14 15 A A A Frequencies -- 415.9428 458.1683 488.3477 Red. masses -- 2.4760 2.4982 2.4036 Frc consts -- 0.2524 0.3090 0.3377 IR Inten -- 3.2569 9.6933 7.9994 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.13 -0.17 0.06 0.12 -0.23 0.00 0.01 0.09 2 6 0.01 -0.12 -0.04 0.04 0.00 -0.06 0.01 0.05 0.01 3 1 0.02 -0.35 -0.02 0.16 -0.16 -0.03 -0.01 0.17 -0.01 4 1 -0.02 0.00 -0.18 0.07 -0.04 -0.05 0.00 0.02 0.07 5 6 0.07 -0.01 0.13 -0.08 0.05 0.06 0.05 0.00 -0.07 6 6 0.07 0.09 -0.09 -0.08 0.09 0.01 0.13 0.05 0.04 7 1 0.10 -0.01 -0.47 -0.12 0.05 -0.21 0.07 -0.01 -0.29 8 1 0.07 0.49 -0.07 -0.02 0.30 0.02 0.43 0.33 0.09 9 6 0.02 -0.02 -0.03 -0.11 -0.04 0.08 0.05 -0.02 0.22 10 1 -0.02 -0.03 -0.04 -0.11 -0.01 0.08 0.13 0.06 0.23 11 6 0.00 -0.06 0.00 -0.02 0.14 0.01 -0.02 0.01 -0.03 12 1 -0.10 -0.03 0.01 0.28 0.04 -0.10 -0.01 -0.04 -0.20 13 1 0.00 -0.14 0.03 -0.07 0.37 -0.03 0.10 -0.12 -0.19 14 1 0.04 -0.10 0.00 -0.08 0.32 0.00 -0.26 0.23 -0.05 15 6 -0.08 0.04 0.13 0.06 -0.01 0.10 0.00 -0.01 -0.11 16 1 -0.12 0.03 -0.04 0.11 0.01 0.29 -0.02 -0.02 -0.16 17 1 -0.15 0.08 0.21 0.15 -0.06 0.01 -0.03 -0.01 -0.04 18 1 -0.13 0.07 0.19 0.12 -0.04 0.04 -0.03 -0.02 -0.13 19 8 0.12 0.02 0.04 0.04 -0.05 -0.08 -0.06 0.00 0.07 20 8 -0.05 0.02 -0.04 0.00 -0.01 0.00 -0.04 -0.04 0.00 21 8 -0.11 0.02 -0.03 0.08 -0.13 -0.05 -0.08 -0.04 -0.08 22 1 0.03 0.01 0.01 -0.09 -0.26 -0.10 -0.03 -0.31 -0.10 16 17 18 A A A Frequencies -- 515.5155 588.8414 767.2401 Red. masses -- 3.4153 3.5715 3.8227 Frc consts -- 0.5348 0.7296 1.3258 IR Inten -- 13.1796 5.2526 0.8811 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.37 -0.23 -0.03 0.02 0.04 -0.06 -0.03 -0.01 2 6 0.05 0.17 -0.09 0.02 0.15 -0.06 0.02 0.13 -0.06 3 1 0.17 0.08 -0.08 -0.08 0.17 -0.06 -0.11 0.09 -0.07 4 1 0.14 0.03 -0.06 -0.04 0.28 -0.13 -0.08 0.35 -0.20 5 6 -0.07 0.16 0.02 0.21 0.10 0.01 0.10 0.02 0.01 6 6 -0.02 0.12 0.08 0.00 -0.03 -0.05 0.10 -0.20 -0.13 7 1 -0.13 0.15 0.09 -0.10 0.06 0.25 0.13 -0.21 -0.14 8 1 -0.06 0.08 0.07 -0.10 -0.31 -0.07 0.18 -0.16 -0.11 9 6 0.11 -0.03 -0.04 -0.09 -0.01 -0.05 0.03 0.01 0.05 10 1 0.21 -0.08 -0.03 -0.21 -0.01 -0.07 -0.11 0.08 0.03 11 6 0.14 -0.13 -0.01 -0.09 0.08 0.01 -0.03 0.03 0.02 12 1 0.02 -0.08 0.08 0.01 0.05 0.02 -0.12 0.03 -0.06 13 1 0.11 -0.19 0.08 -0.12 0.18 0.02 0.10 -0.13 -0.13 14 1 0.25 -0.26 0.01 -0.08 0.09 0.02 -0.22 0.10 -0.01 15 6 0.02 -0.02 0.06 -0.01 0.00 -0.02 -0.01 0.03 0.26 16 1 0.03 -0.13 0.31 -0.13 -0.14 -0.28 -0.03 0.04 0.13 17 1 0.07 -0.08 0.07 -0.20 -0.02 0.37 -0.08 0.06 0.36 18 1 0.16 -0.13 -0.15 -0.14 -0.10 -0.20 -0.09 0.05 0.32 19 8 -0.06 -0.11 -0.03 0.15 -0.07 0.15 -0.19 -0.04 -0.15 20 8 -0.07 -0.11 0.00 -0.14 -0.12 -0.04 0.03 -0.01 0.03 21 8 -0.12 0.04 0.00 0.04 -0.05 0.01 0.02 0.03 0.00 22 1 0.05 0.09 0.05 -0.05 0.01 0.00 -0.02 -0.01 -0.02 19 20 21 A A A Frequencies -- 816.4614 882.9017 903.4431 Red. masses -- 3.5839 2.7165 1.5511 Frc consts -- 1.4076 1.2476 0.7459 IR Inten -- 10.8333 8.3788 1.2834 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.41 0.14 0.04 0.16 -0.04 -0.05 -0.10 0.03 2 6 0.07 -0.14 0.11 -0.03 0.02 -0.03 0.04 0.07 -0.02 3 1 -0.10 -0.35 0.13 0.06 0.13 -0.04 -0.10 0.04 -0.03 4 1 -0.08 0.19 -0.14 0.04 -0.14 0.08 -0.07 0.26 -0.12 5 6 0.22 0.11 0.06 -0.05 -0.05 -0.04 0.02 -0.02 0.04 6 6 0.00 0.17 0.07 0.21 0.08 0.03 -0.05 -0.10 0.12 7 1 -0.09 0.23 0.23 0.38 0.10 0.29 -0.01 -0.23 -0.42 8 1 -0.09 0.03 0.05 0.20 -0.21 0.01 0.05 0.45 0.15 9 6 -0.01 0.00 -0.06 0.06 0.04 -0.11 0.02 -0.02 -0.05 10 1 0.03 -0.08 -0.05 0.12 -0.17 -0.11 0.29 -0.07 -0.02 11 6 -0.03 0.02 -0.01 -0.10 0.12 -0.02 -0.05 0.06 -0.03 12 1 0.02 0.03 0.08 -0.30 0.23 0.23 -0.17 0.14 0.19 13 1 -0.13 0.14 0.12 -0.21 0.11 0.20 -0.18 0.09 0.20 14 1 0.14 -0.06 0.01 0.15 -0.16 0.01 0.22 -0.18 0.01 15 6 0.06 0.02 -0.07 -0.03 -0.01 0.06 -0.01 -0.01 -0.05 16 1 -0.03 -0.05 -0.31 0.01 0.04 0.15 0.01 0.01 0.01 17 1 -0.09 0.03 0.19 0.04 0.00 -0.08 0.04 -0.01 -0.15 18 1 -0.05 -0.02 -0.15 0.02 0.04 0.16 0.06 0.00 -0.02 19 8 -0.20 -0.05 -0.12 -0.01 0.02 0.01 0.00 0.00 0.00 20 8 0.03 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 21 8 -0.03 -0.06 0.00 -0.06 -0.18 0.02 0.02 0.00 0.00 22 1 -0.01 0.00 0.02 -0.01 -0.03 0.05 0.04 0.10 0.02 22 23 24 A A A Frequencies -- 955.7515 959.7309 1013.0589 Red. masses -- 1.3906 1.7201 1.8443 Frc consts -- 0.7484 0.9335 1.1152 IR Inten -- 0.6434 4.4160 0.8545 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.13 0.27 0.00 0.08 -0.11 -0.01 0.16 -0.19 2 6 -0.02 -0.10 -0.04 -0.02 -0.02 0.05 -0.03 -0.01 0.09 3 1 0.01 0.37 -0.09 0.05 -0.24 0.08 0.07 -0.40 0.14 4 1 -0.01 -0.29 0.30 0.03 -0.04 -0.04 0.06 -0.04 -0.09 5 6 0.01 0.04 -0.07 -0.02 0.06 0.05 -0.03 0.09 0.06 6 6 -0.02 -0.03 0.02 -0.06 -0.05 -0.07 0.13 -0.09 -0.01 7 1 -0.08 -0.04 -0.11 -0.21 -0.02 -0.07 0.17 -0.10 -0.04 8 1 0.07 0.08 0.03 -0.19 -0.03 -0.09 0.16 -0.06 -0.01 9 6 0.01 -0.01 0.00 0.11 0.03 0.01 0.00 -0.06 -0.04 10 1 0.09 -0.02 0.01 0.02 -0.02 0.00 -0.06 0.02 -0.04 11 6 -0.01 0.02 -0.01 0.05 0.12 0.04 -0.07 -0.03 0.02 12 1 -0.06 0.05 0.06 -0.52 0.28 0.08 0.19 -0.12 -0.09 13 1 -0.04 0.01 0.05 0.29 -0.42 -0.14 -0.12 0.20 0.01 14 1 0.06 -0.06 0.00 -0.24 -0.08 -0.01 -0.07 0.18 0.03 15 6 0.01 0.10 0.06 0.00 0.02 -0.06 -0.05 0.07 -0.07 16 1 -0.09 -0.18 0.22 -0.01 -0.03 0.03 -0.02 -0.07 0.36 17 1 -0.03 -0.10 0.45 0.02 -0.03 -0.02 0.10 -0.12 -0.07 18 1 0.02 -0.14 -0.42 0.04 -0.04 -0.19 0.17 -0.11 -0.44 19 8 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.01 0.01 0.00 -0.01 -0.07 0.01 0.01 0.04 -0.01 22 1 0.01 0.02 0.00 -0.04 -0.08 0.00 0.04 0.17 0.01 25 26 27 A A A Frequencies -- 1022.9644 1068.4962 1095.1375 Red. masses -- 1.3489 1.5786 1.9317 Frc consts -- 0.8317 1.0619 1.3650 IR Inten -- 8.5292 35.9814 8.2103 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.39 -0.24 0.05 0.21 -0.06 -0.03 0.04 -0.11 2 6 -0.10 0.01 0.03 -0.05 0.02 -0.03 0.01 0.04 0.04 3 1 0.20 -0.18 0.07 0.08 0.09 -0.03 -0.03 -0.18 0.06 4 1 0.13 -0.30 0.06 0.04 -0.15 0.08 0.00 0.13 -0.12 5 6 0.00 0.02 0.00 0.00 -0.03 0.04 -0.06 -0.03 0.02 6 6 0.00 -0.03 -0.01 0.00 -0.02 0.09 0.01 -0.04 0.01 7 1 -0.20 0.00 -0.05 0.20 -0.11 -0.11 0.45 -0.14 0.00 8 1 0.19 -0.06 0.01 -0.12 0.25 0.08 0.06 0.03 0.02 9 6 0.01 -0.06 0.03 0.01 0.06 -0.10 -0.13 0.17 0.05 10 1 0.19 -0.11 0.05 -0.10 0.29 -0.09 -0.20 0.04 0.03 11 6 -0.03 0.02 -0.04 0.01 -0.03 0.07 0.08 -0.04 -0.10 12 1 -0.04 0.06 0.12 0.11 -0.11 -0.18 0.01 0.02 0.08 13 1 -0.15 0.10 0.14 0.13 -0.03 -0.17 0.03 -0.13 0.06 14 1 0.16 -0.12 -0.01 -0.26 0.25 0.04 0.32 -0.32 -0.07 15 6 0.08 -0.02 0.01 0.08 0.00 -0.02 0.05 0.06 -0.02 16 1 -0.03 -0.03 -0.43 -0.02 -0.06 -0.32 -0.05 -0.12 -0.07 17 1 -0.14 0.10 0.24 -0.09 0.05 0.22 -0.05 -0.02 0.28 18 1 -0.18 0.03 0.12 -0.11 -0.01 -0.04 -0.06 -0.08 -0.27 19 8 -0.01 0.00 -0.01 -0.02 0.00 -0.02 0.01 0.01 -0.01 20 8 0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 21 8 0.02 0.05 -0.01 -0.02 -0.08 0.01 0.00 -0.04 0.02 22 1 -0.01 -0.06 -0.03 0.09 0.41 0.10 -0.08 -0.36 -0.03 28 29 30 A A A Frequencies -- 1155.4199 1168.8127 1191.6286 Red. masses -- 1.8043 1.7952 2.1897 Frc consts -- 1.4192 1.4449 1.8319 IR Inten -- 14.0954 57.5416 47.8380 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.19 -0.06 0.03 0.10 0.00 0.07 0.17 0.03 2 6 0.07 0.01 0.07 -0.05 -0.03 0.01 -0.05 -0.01 -0.04 3 1 -0.13 -0.27 0.08 0.12 -0.05 0.03 0.11 0.18 -0.05 4 1 -0.03 0.26 -0.18 0.06 -0.20 0.07 0.01 -0.15 0.10 5 6 -0.09 -0.02 -0.11 0.11 0.09 -0.05 0.09 0.01 0.09 6 6 -0.07 0.01 -0.06 0.00 -0.05 0.02 -0.05 -0.05 -0.10 7 1 -0.21 0.05 -0.02 -0.36 0.02 -0.08 0.10 -0.06 -0.01 8 1 0.28 -0.15 -0.03 0.47 0.03 0.08 -0.50 0.00 -0.15 9 6 0.10 0.07 0.02 -0.11 0.11 0.00 0.14 0.15 0.09 10 1 0.41 0.27 0.08 -0.03 0.37 0.02 0.27 0.09 0.10 11 6 -0.05 -0.03 0.00 0.06 -0.02 -0.04 -0.08 -0.06 -0.03 12 1 0.16 -0.08 0.00 0.00 0.00 0.01 0.29 -0.13 0.04 13 1 -0.11 0.18 0.03 0.06 -0.09 -0.01 -0.22 0.28 0.09 14 1 0.06 0.12 0.03 0.14 -0.15 -0.04 0.22 0.09 0.02 15 6 0.03 0.03 0.04 -0.07 -0.04 0.02 -0.04 -0.01 -0.03 16 1 -0.04 -0.07 -0.04 0.07 0.15 0.21 0.02 0.05 0.08 17 1 -0.06 0.01 0.21 0.06 -0.01 -0.26 0.06 -0.04 -0.16 18 1 -0.09 -0.01 -0.03 0.12 0.06 0.21 0.11 0.00 -0.02 19 8 0.04 0.03 0.01 0.00 -0.02 0.02 -0.02 -0.03 0.00 20 8 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 0.04 -0.01 21 8 -0.03 -0.07 0.00 0.00 -0.06 0.01 -0.03 -0.04 0.02 22 1 0.08 0.34 0.08 0.06 0.29 0.06 -0.05 -0.23 0.00 31 32 33 A A A Frequencies -- 1277.6622 1281.6531 1308.6794 Red. masses -- 4.8893 3.3072 2.0521 Frc consts -- 4.7025 3.2007 2.0707 IR Inten -- 5.3258 17.1017 1.8247 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.23 0.34 -0.05 0.20 -0.23 -0.05 -0.16 0.04 2 6 0.03 -0.09 -0.08 -0.08 0.04 0.06 0.01 -0.02 0.03 3 1 -0.09 0.20 -0.10 0.17 -0.23 0.10 -0.02 -0.18 0.05 4 1 -0.12 -0.10 0.31 0.16 -0.16 -0.16 0.04 -0.07 0.04 5 6 -0.12 0.25 0.15 0.17 -0.13 -0.18 -0.04 0.15 -0.13 6 6 0.07 -0.08 -0.04 -0.02 0.02 0.08 -0.01 -0.06 0.06 7 1 0.05 -0.07 -0.03 -0.17 0.02 -0.08 0.11 -0.12 -0.13 8 1 0.10 -0.06 -0.03 -0.43 0.23 0.03 0.09 0.12 0.07 9 6 0.00 0.03 0.01 0.03 0.03 -0.03 0.05 0.09 -0.11 10 1 -0.06 0.10 0.01 -0.13 -0.13 -0.07 0.00 -0.36 -0.15 11 6 -0.02 -0.01 -0.02 0.00 -0.01 0.02 -0.03 -0.03 0.06 12 1 0.05 -0.01 0.02 0.03 -0.03 -0.04 0.09 -0.10 -0.15 13 1 -0.04 0.03 0.02 0.01 0.05 -0.03 0.05 0.09 -0.14 14 1 0.08 -0.02 -0.01 -0.04 0.06 0.01 -0.08 0.14 0.05 15 6 0.04 -0.10 -0.03 -0.05 0.04 0.04 0.01 -0.05 0.03 16 1 0.07 0.14 -0.37 -0.01 -0.03 0.32 0.06 0.09 -0.04 17 1 -0.09 0.20 -0.23 0.07 -0.14 0.11 -0.10 0.10 0.01 18 1 -0.10 0.01 0.16 0.12 0.03 0.02 -0.06 0.06 0.24 19 8 0.05 0.25 -0.12 0.02 0.19 -0.07 0.01 -0.06 0.04 20 8 -0.04 -0.25 0.11 -0.03 -0.17 0.08 0.00 0.04 -0.02 21 8 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.02 0.04 22 1 -0.01 -0.05 0.00 -0.07 -0.26 -0.04 -0.15 -0.62 -0.08 34 35 36 A A A Frequencies -- 1337.8328 1353.1649 1409.1303 Red. masses -- 1.3707 1.4242 1.3795 Frc consts -- 1.4454 1.5364 1.6139 IR Inten -- 4.9220 7.8964 11.9740 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.07 0.02 -0.09 -0.16 0.04 -0.09 -0.18 0.06 2 6 -0.02 0.01 -0.01 -0.01 0.02 0.01 0.01 0.05 -0.03 3 1 0.07 0.02 -0.01 0.03 -0.22 0.04 -0.08 -0.17 0.00 4 1 0.01 -0.04 0.01 0.12 -0.19 0.06 0.07 -0.13 0.16 5 6 0.06 -0.02 0.04 0.02 0.09 -0.10 -0.03 -0.01 0.02 6 6 -0.10 0.03 -0.04 -0.06 0.01 -0.01 0.10 -0.01 -0.01 7 1 0.40 -0.06 0.08 0.68 -0.16 0.03 -0.24 0.07 0.01 8 1 0.37 -0.13 0.01 -0.29 0.05 -0.03 -0.34 0.05 -0.06 9 6 -0.07 0.01 -0.04 0.00 -0.08 0.07 -0.09 0.02 0.00 10 1 0.65 -0.28 0.03 -0.01 0.13 0.09 0.48 -0.04 0.07 11 6 0.01 0.01 0.07 0.01 0.02 -0.03 0.00 0.02 0.03 12 1 0.01 -0.05 -0.14 -0.02 0.06 0.11 0.10 -0.06 -0.13 13 1 0.14 -0.09 -0.12 -0.04 -0.09 0.12 0.08 -0.11 -0.06 14 1 -0.12 0.02 0.04 -0.01 -0.05 -0.03 0.02 -0.13 0.02 15 6 -0.03 0.01 0.01 0.00 -0.03 0.01 0.01 0.00 -0.09 16 1 -0.05 -0.01 -0.05 0.07 0.09 0.09 0.07 -0.04 0.27 17 1 0.09 -0.07 -0.09 -0.09 0.06 0.04 -0.14 -0.09 0.35 18 1 0.09 -0.02 -0.08 -0.01 0.05 0.16 -0.02 0.18 0.30 19 8 0.00 0.03 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.00 20 8 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 21 8 0.00 0.01 0.00 0.00 -0.01 -0.03 0.01 0.00 0.00 22 1 -0.01 -0.04 -0.01 0.07 0.33 0.04 0.00 0.03 0.01 37 38 39 A A A Frequencies -- 1412.4923 1416.0983 1423.1826 Red. masses -- 1.4930 1.2623 1.2454 Frc consts -- 1.7550 1.4914 1.4862 IR Inten -- 22.0019 9.2810 28.5993 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.25 0.20 0.02 0.03 0.00 0.20 0.34 -0.08 2 6 -0.01 0.10 -0.06 0.00 0.00 0.00 0.00 -0.09 0.03 3 1 0.00 -0.30 -0.01 0.01 0.01 0.00 0.05 0.28 -0.01 4 1 0.13 -0.26 0.26 -0.02 0.03 -0.01 -0.20 0.30 -0.18 5 6 0.02 -0.06 0.08 0.00 -0.01 0.00 0.00 0.02 0.00 6 6 -0.08 0.02 -0.01 -0.03 0.00 0.00 -0.03 -0.01 -0.01 7 1 0.03 0.00 0.02 0.00 0.00 0.04 0.12 -0.02 0.09 8 1 0.46 -0.11 0.06 0.12 0.04 0.03 0.13 0.05 0.02 9 6 0.08 0.00 -0.02 0.05 0.01 0.02 0.01 0.01 0.01 10 1 -0.35 0.04 -0.07 -0.26 -0.27 -0.04 -0.07 -0.19 -0.01 11 6 0.00 -0.02 -0.01 -0.11 0.08 0.02 0.02 -0.02 -0.01 12 1 -0.11 0.04 0.08 0.51 -0.12 -0.11 -0.10 0.03 0.07 13 1 -0.05 0.13 0.01 0.18 -0.42 -0.22 -0.04 0.09 0.04 14 1 0.00 0.13 -0.01 0.38 -0.29 0.07 -0.07 0.11 -0.01 15 6 0.00 0.01 -0.08 0.00 0.00 -0.01 0.01 -0.02 -0.09 16 1 0.03 -0.05 0.22 0.00 -0.01 0.04 0.11 0.02 0.33 17 1 -0.05 -0.13 0.23 -0.01 -0.01 0.03 -0.18 -0.07 0.36 18 1 0.04 0.13 0.16 -0.01 0.02 0.03 0.01 0.19 0.33 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 -0.01 22 1 -0.02 -0.10 -0.01 0.03 0.18 0.01 0.02 0.09 0.01 40 41 42 A A A Frequencies -- 1430.0194 1481.1646 1491.1028 Red. masses -- 1.2440 1.0827 1.0474 Frc consts -- 1.4988 1.3995 1.3720 IR Inten -- 30.6462 0.4551 1.1419 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.08 -0.03 -0.11 -0.08 -0.26 0.12 0.05 0.44 2 6 0.00 -0.02 0.01 0.01 0.00 0.02 -0.03 0.00 -0.03 3 1 0.04 0.11 0.00 -0.20 0.12 -0.02 0.41 -0.19 0.03 4 1 -0.04 0.08 -0.10 0.10 -0.12 0.01 -0.09 0.14 -0.10 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 -0.02 0.03 0.00 -0.01 -0.05 -0.05 0.00 -0.01 -0.01 7 1 0.12 -0.03 -0.07 0.00 0.11 0.61 0.00 0.03 0.13 8 1 0.06 -0.11 0.00 0.13 0.58 0.01 0.00 0.14 0.00 9 6 0.02 -0.09 -0.06 0.02 -0.01 0.00 0.01 0.00 0.00 10 1 0.10 0.77 0.00 -0.01 0.07 0.00 0.01 0.02 0.00 11 6 -0.03 0.05 0.01 0.01 0.01 0.01 0.01 0.01 0.01 12 1 0.11 -0.03 -0.14 -0.03 -0.03 -0.17 -0.02 -0.03 -0.16 13 1 0.03 -0.10 -0.04 -0.05 0.09 0.07 -0.04 0.07 0.06 14 1 0.08 -0.21 0.01 -0.08 -0.16 -0.02 -0.08 -0.15 -0.01 15 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.04 0.01 0.00 16 1 0.05 0.05 0.10 -0.01 -0.02 -0.01 -0.10 -0.34 0.20 17 1 -0.07 0.00 0.10 0.02 -0.01 -0.03 0.05 0.12 -0.22 18 1 0.03 0.03 0.05 -0.01 -0.01 -0.01 -0.47 0.01 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 0.02 0.05 0.00 0.00 0.01 0.00 0.00 0.00 22 1 -0.09 -0.41 -0.03 -0.02 -0.04 -0.01 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1493.8926 1499.6771 1503.2591 Red. masses -- 1.0555 1.0594 1.0528 Frc consts -- 1.3879 1.4037 1.4018 IR Inten -- 1.5065 5.7107 6.3442 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 0.26 0.11 0.00 -0.01 0.01 -0.06 -0.09 -0.03 2 6 0.02 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.01 0.01 3 1 -0.19 -0.30 0.01 0.02 0.01 0.00 0.06 0.10 0.00 4 1 -0.28 0.17 0.38 0.01 0.00 -0.02 0.09 -0.06 -0.12 5 6 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 -0.01 0.02 6 6 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 0.02 0.00 0.03 0.00 0.04 0.17 -0.06 0.00 -0.07 8 1 -0.04 0.06 0.00 0.01 0.17 0.00 0.07 -0.07 0.01 9 6 0.01 0.00 0.00 -0.03 -0.02 -0.03 0.01 0.03 -0.02 10 1 -0.03 0.05 0.00 0.11 0.12 -0.01 0.01 -0.07 -0.03 11 6 0.01 0.01 -0.01 -0.02 -0.02 -0.03 0.02 0.03 -0.03 12 1 0.09 -0.03 -0.06 0.16 0.09 0.58 0.39 -0.06 0.09 13 1 -0.08 -0.05 0.18 0.10 -0.34 -0.07 -0.19 -0.33 0.55 14 1 -0.16 -0.11 -0.03 0.13 0.52 0.02 -0.52 -0.06 -0.10 15 6 -0.02 0.02 0.01 0.01 0.02 0.00 0.00 -0.01 -0.01 16 1 -0.14 -0.12 -0.26 -0.10 -0.21 0.00 0.04 0.05 0.05 17 1 0.27 -0.36 0.05 0.13 -0.10 -0.07 -0.07 0.07 0.01 18 1 0.25 0.10 0.16 -0.13 0.05 0.10 -0.02 -0.02 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 22 1 0.00 -0.02 0.00 -0.02 -0.11 -0.01 -0.02 -0.04 -0.01 46 47 48 A A A Frequencies -- 1511.4160 1519.9718 3034.2542 Red. masses -- 1.0603 1.0596 1.0633 Frc consts -- 1.4271 1.4424 5.7680 IR Inten -- 9.1994 8.1245 10.7016 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.22 0.08 0.03 -0.09 0.39 -0.02 0.01 0.01 2 6 0.01 0.01 -0.03 -0.03 0.01 -0.01 0.00 0.00 0.00 3 1 -0.17 -0.28 0.00 0.46 -0.07 0.03 0.00 -0.01 -0.05 4 1 -0.22 0.12 0.34 0.03 0.08 -0.26 0.02 0.01 0.01 5 6 0.02 -0.04 -0.01 -0.04 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.00 -0.03 -0.06 7 1 -0.03 0.03 0.12 -0.05 0.05 0.20 0.09 0.36 -0.10 8 1 0.02 0.12 0.00 0.00 0.20 0.00 -0.11 -0.05 0.87 9 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 10 1 0.07 0.00 0.00 0.01 0.01 0.00 0.01 0.01 -0.10 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 12 1 0.05 0.02 0.11 0.00 0.01 0.05 -0.03 -0.12 0.03 13 1 0.02 -0.08 0.01 0.01 -0.02 -0.02 0.09 0.03 0.05 14 1 -0.01 0.10 0.00 0.03 0.04 0.01 0.02 0.01 -0.19 15 6 0.01 -0.03 0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 16 1 0.21 0.33 0.18 0.09 0.34 -0.24 -0.02 0.01 0.00 17 1 -0.32 0.40 -0.01 -0.06 -0.09 0.21 0.02 0.01 0.01 18 1 -0.06 -0.17 -0.28 0.45 -0.03 -0.07 0.00 -0.02 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3040.2255 3059.2413 3063.7087 Red. masses -- 1.0418 1.0364 1.0359 Frc consts -- 5.6734 5.7146 5.7288 IR Inten -- 23.4696 17.8863 5.5083 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.01 0.00 0.49 -0.27 -0.13 0.19 -0.10 -0.05 2 6 0.00 0.00 0.00 -0.01 0.04 -0.03 0.00 0.01 -0.01 3 1 0.00 0.00 -0.02 -0.04 0.08 0.60 -0.02 0.03 0.24 4 1 0.01 0.01 0.00 -0.32 -0.23 -0.13 -0.12 -0.09 -0.05 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.08 -0.02 0.00 0.02 0.00 0.01 0.04 -0.01 8 1 -0.03 -0.01 0.22 0.00 0.00 0.03 -0.01 0.00 0.06 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.01 0.00 -0.10 0.00 0.00 -0.03 -0.01 0.00 0.06 11 6 0.03 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.11 0.41 -0.11 0.00 0.00 0.00 0.00 0.01 0.00 13 1 -0.35 -0.10 -0.20 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 -0.10 -0.04 0.74 0.00 0.00 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 0.04 16 1 -0.01 0.00 0.00 -0.20 0.10 0.04 0.51 -0.24 -0.10 17 1 0.00 0.00 0.00 0.15 0.12 0.07 -0.38 -0.30 -0.19 18 1 0.00 0.00 0.00 0.01 -0.18 0.08 -0.02 0.46 -0.22 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3083.7073 3102.4653 3119.2813 Red. masses -- 1.0840 1.0976 1.0973 Frc consts -- 6.0734 6.2243 6.2903 IR Inten -- 12.5977 2.1732 40.4934 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.02 0.01 0.00 -0.03 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.02 0.01 -0.02 -0.07 0.05 -0.01 -0.02 0.02 7 1 0.06 0.28 -0.07 0.18 0.79 -0.18 0.06 0.25 -0.06 8 1 0.00 0.00 0.00 0.04 0.01 -0.37 0.01 0.00 -0.15 9 6 0.01 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.03 10 1 -0.11 -0.05 0.89 0.02 0.01 -0.16 0.04 0.02 -0.35 11 6 0.01 -0.01 0.02 0.00 0.02 -0.03 0.01 -0.04 0.07 12 1 0.05 0.18 -0.04 -0.07 -0.25 0.06 0.15 0.55 -0.13 13 1 -0.16 -0.05 -0.08 0.11 0.04 0.05 -0.31 -0.09 -0.15 14 1 0.01 0.00 -0.11 -0.03 -0.01 0.22 0.08 0.02 -0.55 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.07 0.03 0.02 0.02 -0.01 0.00 0.04 -0.02 -0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.01 18 1 0.00 -0.05 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 55 56 57 A A A Frequencies -- 3133.4157 3140.5789 3142.5077 Red. masses -- 1.1029 1.1028 1.1024 Frc consts -- 6.3801 6.4088 6.4142 IR Inten -- 20.6782 16.5918 18.7299 Atom AN X Y Z X Y Z X Y Z 1 1 -0.61 0.33 0.14 -0.01 0.00 0.00 0.06 -0.03 -0.01 2 6 0.05 -0.04 -0.07 0.00 0.00 0.00 0.00 0.01 0.01 3 1 -0.03 0.08 0.68 0.00 0.00 0.01 0.01 -0.01 -0.11 4 1 0.04 0.01 0.00 0.00 0.00 0.00 -0.06 -0.05 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.03 0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 8 1 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.03 0.00 0.00 0.03 -0.01 0.00 0.06 11 6 0.00 0.00 0.00 -0.07 -0.06 -0.03 0.00 0.00 0.00 12 1 -0.01 -0.02 0.01 0.14 0.55 -0.15 0.00 0.01 0.00 13 1 0.01 0.00 0.00 0.69 0.18 0.37 0.03 0.01 0.02 14 1 0.00 0.00 0.02 -0.03 -0.02 0.09 0.00 0.00 0.02 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.09 0.02 -0.02 16 1 0.08 -0.04 -0.02 -0.02 0.01 0.00 0.66 -0.32 -0.15 17 1 0.05 0.04 0.02 -0.02 -0.02 -0.01 0.41 0.35 0.22 18 1 0.00 -0.05 0.02 0.00 -0.01 0.00 -0.01 -0.23 0.11 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3150.7555 3162.5082 3872.7592 Red. masses -- 1.1032 1.1011 1.0660 Frc consts -- 6.4527 6.4885 9.4201 IR Inten -- 7.9679 3.3742 21.7376 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.02 0.01 0.27 -0.16 -0.08 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.08 -0.03 -0.04 0.00 0.00 0.00 3 1 0.00 0.00 -0.01 -0.03 0.03 0.27 0.00 0.00 0.00 4 1 -0.05 -0.04 -0.02 0.68 0.51 0.27 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 -0.09 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 16 1 -0.17 0.06 0.04 0.04 -0.02 -0.01 0.00 0.00 0.00 17 1 0.42 0.32 0.22 0.07 0.06 0.04 0.00 0.00 0.00 18 1 -0.03 0.70 -0.36 0.00 0.03 -0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.06 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 -0.12 0.96 ------------------- - 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 732.104801734.434652027.34204 X 0.99805 -0.06047 -0.01537 Y 0.06020 0.99803 -0.01776 Z 0.01641 0.01680 0.99972 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11831 0.04994 0.04272 Rotational constants (GHZ): 2.46514 1.04054 0.89020 Zero-point vibrational energy 499267.8 (Joules/Mol) 119.32787 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.27 157.02 187.44 258.02 316.41 (Kelvin) 353.69 370.32 392.74 411.82 447.40 467.57 524.18 598.45 659.20 702.62 741.71 847.21 1103.89 1174.70 1270.30 1299.85 1375.11 1380.84 1457.56 1471.82 1537.33 1575.66 1662.39 1681.66 1714.49 1838.27 1844.01 1882.90 1924.84 1946.90 2027.42 2032.26 2037.45 2047.64 2057.48 2131.06 2145.36 2149.38 2157.70 2162.85 2174.59 2186.90 4365.61 4374.20 4401.56 4407.99 4436.76 4463.75 4487.94 4508.28 4518.59 4521.36 4533.23 4550.14 5572.03 Zero-point correction= 0.190161 (Hartree/Particle) Thermal correction to Energy= 0.201184 Thermal correction to Enthalpy= 0.202128 Thermal correction to Gibbs Free Energy= 0.153580 Sum of electronic and zero-point Energies= -461.860735 Sum of electronic and thermal Energies= -461.849712 Sum of electronic and thermal Enthalpies= -461.848768 Sum of electronic and thermal Free Energies= -461.897317 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.245 40.496 102.179 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.333 Vibrational 124.467 34.535 30.899 Vibration 1 0.595 1.979 4.980 Vibration 2 0.606 1.942 3.284 Vibration 3 0.612 1.923 2.942 Vibration 4 0.629 1.868 2.335 Vibration 5 0.647 1.811 1.960 Vibration 6 0.660 1.770 1.760 Vibration 7 0.667 1.750 1.679 Vibration 8 0.676 1.723 1.577 Vibration 9 0.684 1.699 1.496 Vibration 10 0.700 1.653 1.357 Vibration 11 0.709 1.626 1.285 Vibration 12 0.738 1.546 1.104 Vibration 13 0.779 1.436 0.906 Vibration 14 0.816 1.343 0.771 Vibration 15 0.844 1.276 0.688 Vibration 16 0.871 1.216 0.620 Vibration 17 0.946 1.056 0.469 Q Log10(Q) Ln(Q) Total Bot 0.228273D-70 -70.641546 -162.658170 Total V=0 0.670329D+17 16.826288 38.743960 Vib (Bot) 0.329301D-84 -84.482407 -194.527931 Vib (Bot) 1 0.448948D+01 0.652196 1.501736 Vib (Bot) 2 0.187698D+01 0.273459 0.629662 Vib (Bot) 3 0.156479D+01 0.194455 0.447749 Vib (Bot) 4 0.112025D+01 0.049317 0.113556 Vib (Bot) 5 0.899476D+00 -0.046010 -0.105943 Vib (Bot) 6 0.795509D+00 -0.099355 -0.228773 Vib (Bot) 7 0.755601D+00 -0.121708 -0.280242 Vib (Bot) 8 0.706917D+00 -0.150632 -0.346842 Vib (Bot) 9 0.669480D+00 -0.174262 -0.401254 Vib (Bot) 10 0.607763D+00 -0.216265 -0.497970 Vib (Bot) 11 0.576718D+00 -0.239037 -0.550402 Vib (Bot) 12 0.501643D+00 -0.299605 -0.689867 Vib (Bot) 13 0.423453D+00 -0.373195 -0.859312 Vib (Bot) 14 0.371797D+00 -0.429694 -0.989408 Vib (Bot) 15 0.340014D+00 -0.468504 -1.078770 Vib (Bot) 16 0.314397D+00 -0.502521 -1.157098 Vib (Bot) 17 0.256488D+00 -0.590933 -1.360673 Vib (V=0) 0.967000D+03 2.985427 6.874199 Vib (V=0) 1 0.501723D+01 0.700464 1.612879 Vib (V=0) 2 0.244243D+01 0.387822 0.892994 Vib (V=0) 3 0.214273D+01 0.330967 0.762080 Vib (V=0) 4 0.172677D+01 0.237235 0.546254 Vib (V=0) 5 0.152911D+01 0.184437 0.424683 Vib (V=0) 6 0.143959D+01 0.158240 0.364360 Vib (V=0) 7 0.140605D+01 0.148002 0.340787 Vib (V=0) 8 0.136587D+01 0.135410 0.311792 Vib (V=0) 9 0.133559D+01 0.125672 0.289370 Vib (V=0) 10 0.128700D+01 0.109580 0.252318 Vib (V=0) 11 0.126328D+01 0.101501 0.233715 Vib (V=0) 12 0.120827D+01 0.082164 0.189189 Vib (V=0) 13 0.115522D+01 0.062665 0.144290 Vib (V=0) 14 0.112308D+01 0.050412 0.116078 Vib (V=0) 15 0.110466D+01 0.043227 0.099534 Vib (V=0) 16 0.109063D+01 0.037678 0.086757 Vib (V=0) 17 0.106195D+01 0.026103 0.060105 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.574349D+06 5.759176 13.260992 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000811 0.000004231 0.000000127 2 6 -0.000011778 -0.000008954 -0.000000047 3 1 -0.000000599 0.000000079 -0.000007010 4 1 0.000004771 0.000002268 0.000002612 5 6 0.000055616 0.000039260 0.000019952 6 6 -0.000010054 0.000006421 0.000004999 7 1 -0.000003313 -0.000008610 -0.000001301 8 1 0.000004203 -0.000001522 -0.000005905 9 6 -0.000002110 -0.000006130 -0.000001201 10 1 -0.000002631 0.000001021 0.000005922 11 6 0.000000438 0.000000865 0.000001483 12 1 0.000000986 -0.000006481 0.000000306 13 1 0.000003473 0.000001898 0.000003193 14 1 0.000002312 -0.000000295 -0.000003733 15 6 -0.000011206 -0.000016175 -0.000014044 16 1 -0.000004448 0.000000464 0.000002550 17 1 0.000006870 0.000001979 0.000002668 18 1 0.000000249 -0.000003891 0.000008202 19 8 -0.000048575 -0.000093988 0.000012755 20 8 0.000015663 0.000070625 -0.000029276 21 8 -0.000001086 0.000010946 0.000009629 22 1 0.000002029 0.000005990 -0.000011881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093988 RMS 0.000019241 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078325 RMS 0.000009378 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 --- 0.00186 0.00198 0.00285 0.00313 0.00353 Eigenvalues --- 0.00472 0.00833 0.03386 0.03729 0.04022 Eigenvalues --- 0.04247 0.04399 0.04475 0.04505 0.04557 Eigenvalues --- 0.04623 0.04701 0.05545 0.06710 0.07048 Eigenvalues --- 0.07163 0.07615 0.10994 0.12260 0.12354 Eigenvalues --- 0.12599 0.13344 0.13501 0.13573 0.14317 Eigenvalues --- 0.14666 0.14949 0.16301 0.18050 0.18675 Eigenvalues --- 0.19853 0.20359 0.21273 0.23336 0.27207 Eigenvalues --- 0.29293 0.29569 0.31314 0.32875 0.33072 Eigenvalues --- 0.33539 0.33821 0.34100 0.34265 0.34329 Eigenvalues --- 0.34363 0.34454 0.34703 0.34938 0.35003 Eigenvalues --- 0.36021 0.36885 0.37514 0.53505 0.54008 Angle between quadratic step and forces= 71.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018199 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R2 2.05981 0.00001 0.00000 0.00002 0.00002 2.05983 R3 2.05417 0.00001 0.00000 0.00003 0.00003 2.05420 R4 2.86649 0.00000 0.00000 -0.00004 -0.00004 2.86645 R5 2.88967 -0.00001 0.00000 -0.00004 -0.00004 2.88963 R6 2.86807 0.00000 0.00000 -0.00003 -0.00003 2.86804 R7 2.81165 0.00004 0.00000 0.00033 0.00033 2.81198 R8 2.06207 0.00001 0.00000 0.00003 0.00003 2.06210 R9 2.06896 0.00001 0.00000 0.00002 0.00002 2.06898 R10 2.88544 0.00000 0.00000 0.00001 0.00001 2.88544 R11 2.06102 0.00001 0.00000 0.00001 0.00001 2.06104 R12 2.87413 0.00001 0.00000 0.00002 0.00002 2.87415 R13 2.68649 0.00002 0.00000 0.00004 0.00004 2.68653 R14 2.05965 0.00001 0.00000 0.00002 0.00002 2.05967 R15 2.05751 0.00000 0.00000 0.00001 0.00001 2.05752 R16 2.06574 0.00000 0.00000 0.00001 0.00001 2.06575 R17 2.05860 0.00000 0.00000 0.00001 0.00001 2.05862 R18 2.05776 0.00001 0.00000 0.00003 0.00003 2.05779 R19 2.05694 0.00001 0.00000 0.00002 0.00002 2.05696 R20 2.45001 -0.00008 0.00000 -0.00018 -0.00018 2.44983 R21 1.81223 0.00001 0.00000 0.00003 0.00003 1.81225 A1 1.89398 0.00000 0.00000 0.00001 0.00001 1.89399 A2 1.90353 0.00000 0.00000 -0.00002 -0.00002 1.90350 A3 1.92576 0.00001 0.00000 0.00006 0.00006 1.92582 A4 1.89925 0.00000 0.00000 -0.00001 -0.00001 1.89924 A5 1.93229 0.00000 0.00000 -0.00001 -0.00001 1.93228 A6 1.90859 0.00000 0.00000 -0.00003 -0.00003 1.90856 A7 1.98752 0.00000 0.00000 0.00007 0.00007 1.98759 A8 1.95374 0.00001 0.00000 0.00010 0.00010 1.95385 A9 1.78351 0.00000 0.00000 -0.00003 -0.00003 1.78348 A10 1.97921 0.00000 0.00000 0.00001 0.00001 1.97922 A11 1.85814 0.00000 0.00000 -0.00009 -0.00009 1.85805 A12 1.88518 0.00000 0.00000 -0.00010 -0.00010 1.88508 A13 1.86956 0.00000 0.00000 -0.00001 -0.00001 1.86955 A14 1.89979 0.00001 0.00000 0.00005 0.00005 1.89984 A15 2.03521 -0.00001 0.00000 -0.00004 -0.00004 2.03517 A16 1.86762 0.00000 0.00000 -0.00002 -0.00002 1.86760 A17 1.87840 0.00000 0.00000 0.00004 0.00004 1.87844 A18 1.90615 0.00000 0.00000 -0.00003 -0.00003 1.90612 A19 1.90352 0.00000 0.00000 0.00000 0.00000 1.90352 A20 1.93483 0.00000 0.00000 0.00004 0.00004 1.93487 A21 1.96971 0.00000 0.00000 -0.00004 -0.00004 1.96967 A22 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A23 1.81939 0.00000 0.00000 -0.00002 -0.00002 1.81937 A24 1.93591 0.00000 0.00000 0.00002 0.00002 1.93593 A25 1.93840 0.00000 0.00000 0.00001 0.00001 1.93841 A26 1.92256 0.00000 0.00000 -0.00001 -0.00001 1.92254 A27 1.92975 0.00000 0.00000 0.00002 0.00002 1.92978 A28 1.89733 0.00000 0.00000 -0.00001 -0.00001 1.89732 A29 1.88172 0.00000 0.00000 -0.00001 -0.00001 1.88171 A30 1.89285 0.00000 0.00000 0.00000 0.00000 1.89285 A31 1.91965 0.00000 0.00000 0.00003 0.00003 1.91968 A32 1.91234 0.00000 0.00000 -0.00002 -0.00002 1.91231 A33 1.93919 0.00001 0.00000 0.00006 0.00006 1.93924 A34 1.88993 0.00000 0.00000 -0.00001 -0.00001 1.88991 A35 1.89769 0.00000 0.00000 -0.00001 -0.00001 1.89769 A36 1.90427 0.00000 0.00000 -0.00005 -0.00005 1.90422 A37 1.98403 -0.00001 0.00000 -0.00001 -0.00001 1.98403 A38 1.89316 0.00001 0.00000 0.00002 0.00002 1.89318 D1 3.03650 0.00000 0.00000 0.00026 0.00026 3.03676 D2 -0.97283 0.00000 0.00000 0.00044 0.00044 -0.97240 D3 1.04031 0.00000 0.00000 0.00035 0.00035 1.04066 D4 0.93950 0.00000 0.00000 0.00022 0.00022 0.93971 D5 -3.06984 0.00000 0.00000 0.00039 0.00039 -3.06944 D6 -1.05669 0.00000 0.00000 0.00031 0.00031 -1.05638 D7 -1.15298 0.00000 0.00000 0.00025 0.00025 -1.15273 D8 1.12088 0.00000 0.00000 0.00043 0.00043 1.12130 D9 3.13402 0.00000 0.00000 0.00034 0.00034 3.13436 D10 -2.78055 0.00000 0.00000 0.00013 0.00013 -2.78042 D11 -0.76689 0.00000 0.00000 0.00012 0.00012 -0.76677 D12 1.39825 0.00000 0.00000 0.00011 0.00011 1.39836 D13 1.24150 0.00000 0.00000 -0.00010 -0.00010 1.24140 D14 -3.02803 0.00000 0.00000 -0.00010 -0.00010 -3.02813 D15 -0.86288 0.00000 0.00000 -0.00012 -0.00012 -0.86301 D16 -0.82908 0.00000 0.00000 0.00008 0.00008 -0.82900 D17 1.18458 0.00000 0.00000 0.00008 0.00008 1.18466 D18 -2.93346 0.00000 0.00000 0.00006 0.00006 -2.93340 D19 1.03479 0.00000 0.00000 -0.00012 -0.00012 1.03468 D20 -1.04078 0.00000 0.00000 -0.00010 -0.00010 -1.04088 D21 3.13690 0.00000 0.00000 -0.00007 -0.00007 3.13683 D22 -2.97026 0.00000 0.00000 0.00009 0.00009 -2.97017 D23 1.23735 0.00000 0.00000 0.00010 0.00010 1.23745 D24 -0.86816 0.00000 0.00000 0.00014 0.00014 -0.86802 D25 -0.91535 0.00000 0.00000 -0.00008 -0.00008 -0.91543 D26 -2.99092 0.00000 0.00000 -0.00007 -0.00007 -2.99099 D27 1.18676 0.00000 0.00000 -0.00003 -0.00003 1.18673 D28 -3.08661 0.00000 0.00000 0.00004 0.00004 -3.08657 D29 1.10722 0.00000 0.00000 0.00001 0.00001 1.10723 D30 -1.02403 0.00000 0.00000 0.00011 0.00011 -1.02392 D31 1.00189 0.00000 0.00000 -0.00022 -0.00022 1.00167 D32 3.08812 0.00000 0.00000 -0.00020 -0.00020 3.08792 D33 -1.01136 0.00000 0.00000 -0.00017 -0.00017 -1.01153 D34 -1.09779 0.00000 0.00000 -0.00021 -0.00021 -1.09800 D35 0.98844 0.00000 0.00000 -0.00019 -0.00019 0.98825 D36 -3.11104 0.00000 0.00000 -0.00017 -0.00017 -3.11120 D37 -3.11941 0.00000 0.00000 -0.00020 -0.00020 -3.11961 D38 -1.03318 0.00000 0.00000 -0.00018 -0.00018 -1.03336 D39 1.15053 0.00000 0.00000 -0.00015 -0.00015 1.15038 D40 -1.03772 0.00000 0.00000 -0.00002 -0.00002 -1.03774 D41 -3.14079 0.00000 0.00000 -0.00001 -0.00001 -3.14080 D42 1.05051 0.00000 0.00000 -0.00001 -0.00001 1.05050 D43 1.05329 0.00000 0.00000 0.00000 0.00000 1.05329 D44 -1.04978 0.00000 0.00000 0.00001 0.00001 -1.04976 D45 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D46 3.04283 0.00000 0.00000 -0.00001 -0.00001 3.04282 D47 0.93976 0.00000 0.00000 0.00000 0.00000 0.93976 D48 -1.15212 0.00000 0.00000 0.00000 0.00000 -1.15213 D49 -1.18557 0.00000 0.00000 0.00031 0.00031 -1.18527 D50 3.03448 0.00000 0.00000 0.00034 0.00034 3.03482 D51 0.99755 0.00000 0.00000 0.00034 0.00034 0.99789 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000747 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-2.240898D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.09 -DE/DX = 0.0 ! ! R3 R(2,4) 1.087 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5169 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5291 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5177 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4879 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0912 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0948 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5269 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0906 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5209 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4216 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0888 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0931 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0894 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0889 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0885 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2965 -DE/DX = -0.0001 ! ! R21 R(21,22) 0.959 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.517 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.0641 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3381 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.8188 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7119 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.3543 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.8767 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.9412 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.1873 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.4003 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.4634 -DE/DX = 0.0 ! ! A12 A(15,5,19) 108.0128 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.118 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.8498 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.6088 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.0066 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.6243 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2141 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.0636 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.8577 -DE/DX = 0.0 ! ! A21 A(6,9,21) 112.8559 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.606 -DE/DX = 0.0 ! ! A23 A(10,9,21) 104.2433 -DE/DX = 0.0 ! ! A24 A(11,9,21) 110.9193 -DE/DX = 0.0 ! ! A25 A(9,11,12) 111.0622 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.1544 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.5668 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.709 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.8144 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.4524 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.9877 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.569 -DE/DX = 0.0 ! ! A33 A(5,15,18) 111.1071 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.2848 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.7299 -DE/DX = 0.0 ! ! A36 A(17,15,18) 109.1066 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.6768 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.4703 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 173.9786 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -55.7393 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 59.6056 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 53.8292 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -175.8886 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -60.5438 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -66.0607 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 64.2214 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 179.5663 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -159.3138 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -43.9396 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 80.1141 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 71.1325 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -173.4933 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -49.4396 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -47.5026 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 67.8715 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -168.0748 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 59.2894 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -59.6321 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 179.7312 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -170.1835 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 70.895 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -49.7416 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -52.4455 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -171.367 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 67.9964 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -176.8499 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 63.4388 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -58.6726 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 57.4039 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 176.9361 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -57.9468 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -62.8987 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 56.6335 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -178.2493 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -178.729 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -59.1968 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 65.9203 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -59.4571 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -179.9539 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 60.1897 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 60.3491 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -60.1477 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 179.9959 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 174.3413 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 53.8446 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -66.0118 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -67.9284 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 173.8629 -DE/DX = 0.0 ! ! 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SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 7 days 1 hours 14 minutes 45.7 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 10:43:53 2018.