Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496741/Gau-23976.inp" -scrdir="/scratch/9496741/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 23998. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=25-mhhp-r032-avtz.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M032 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.98441 0.75504 -1.16587 6 -2.85358 0.0986 -0.29962 1 -3.3547 0.55227 0.56166 1 -3.33631 -0.85714 -0.52296 6 -1.36261 -0.12416 -0.01923 6 -0.69216 1.25507 0.21347 1 -1.25833 1.76761 1.00208 1 -0.83762 1.84263 -0.70245 6 0.79403 1.32312 0.61549 1 0.9944 0.75985 1.53437 1 1.01824 2.37094 0.85557 6 1.82546 0.91125 -0.4311 1 1.55554 1.23831 -1.43907 1 2.8271 1.2614 -0.17194 6 -1.18195 -1.07244 1.17632 1 -1.56923 -0.62271 2.09766 1 -0.12952 -1.32419 1.34158 1 -1.7249 -2.00492 0.99455 8 -0.85812 -0.73869 -1.21991 1 0.02641 -1.09531 -1.05335 8 1.93425 -0.54815 -0.5663 8 2.62364 -1.08721 0.42823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0947 estimate D2E/DX2 ! ! R2 R(2,3) 1.0949 estimate D2E/DX2 ! ! R3 R(2,4) 1.0938 estimate D2E/DX2 ! ! R4 R(2,5) 1.5334 estimate D2E/DX2 ! ! R5 R(5,6) 1.5511 estimate D2E/DX2 ! ! R6 R(5,15) 1.5366 estimate D2E/DX2 ! ! R7 R(5,19) 1.4401 estimate D2E/DX2 ! ! R8 R(6,7) 1.0978 estimate D2E/DX2 ! ! R9 R(6,8) 1.0979 estimate D2E/DX2 ! ! R10 R(6,9) 1.5411 estimate D2E/DX2 ! ! R11 R(9,10) 1.0962 estimate D2E/DX2 ! ! R12 R(9,11) 1.0981 estimate D2E/DX2 ! ! R13 R(9,12) 1.5261 estimate D2E/DX2 ! ! R14 R(12,13) 1.0935 estimate D2E/DX2 ! ! R15 R(12,14) 1.0923 estimate D2E/DX2 ! ! R16 R(12,21) 1.4697 estimate D2E/DX2 ! ! R17 R(15,16) 1.0959 estimate D2E/DX2 ! ! R18 R(15,17) 1.0947 estimate D2E/DX2 ! ! R19 R(15,18) 1.0942 estimate D2E/DX2 ! ! R20 R(19,20) 0.9682 estimate D2E/DX2 ! ! R21 R(21,22) 1.3247 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6211 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.0375 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.3656 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.7048 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.1856 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.849 estimate D2E/DX2 ! ! A7 A(2,5,6) 108.5752 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.2574 estimate D2E/DX2 ! ! A9 A(2,5,19) 104.4872 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.408 estimate D2E/DX2 ! ! A11 A(6,5,19) 110.6781 estimate D2E/DX2 ! ! A12 A(15,5,19) 110.1305 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.4573 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.0647 estimate D2E/DX2 ! ! A15 A(5,6,9) 119.6852 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.3263 estimate D2E/DX2 ! ! A17 A(7,6,9) 106.819 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.7707 estimate D2E/DX2 ! ! A19 A(6,9,10) 111.8533 estimate D2E/DX2 ! ! A20 A(6,9,11) 107.2212 estimate D2E/DX2 ! ! A21 A(6,9,12) 117.45 estimate D2E/DX2 ! ! A22 A(10,9,11) 105.6476 estimate D2E/DX2 ! ! A23 A(10,9,12) 108.2187 estimate D2E/DX2 ! ! A24 A(11,9,12) 105.6329 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.619 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.7501 estimate D2E/DX2 ! ! A27 A(9,12,21) 112.4033 estimate D2E/DX2 ! ! A28 A(13,12,14) 110.437 estimate D2E/DX2 ! ! A29 A(13,12,21) 103.3247 estimate D2E/DX2 ! ! A30 A(14,12,21) 105.7996 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.0567 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.8651 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.7744 estimate D2E/DX2 ! ! A34 A(16,15,17) 107.8899 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.3003 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.827 estimate D2E/DX2 ! ! A37 A(5,19,20) 109.5003 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.934 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 57.7892 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -178.6591 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -60.3481 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -62.8189 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 60.7328 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 179.0438 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 176.8116 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -59.6367 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 58.6743 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 53.8433 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -60.0344 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 175.7413 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -68.4102 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 177.7121 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 53.4878 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 167.9804 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 54.1027 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -70.1216 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -64.7192 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 174.6715 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 55.0139 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 56.5769 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -64.0323 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 176.3101 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -179.509 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 59.8818 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -59.7758 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -167.1547 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 76.1539 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -48.7572 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -57.2273 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -172.603 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 68.782 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 64.9851 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -50.3906 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -169.0056 estimate D2E/DX2 ! ! D37 D(8,6,9,10) 179.372 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 63.9964 estimate D2E/DX2 ! ! D39 D(8,6,9,12) -54.6187 estimate D2E/DX2 ! ! D40 D(6,9,12,13) 38.3314 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 163.3257 estimate D2E/DX2 ! ! D42 D(6,9,12,21) -77.8883 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 166.107 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -68.8988 estimate D2E/DX2 ! ! D45 D(10,9,12,21) 49.8873 estimate D2E/DX2 ! ! D46 D(11,9,12,13) -81.1272 estimate D2E/DX2 ! ! D47 D(11,9,12,14) 43.867 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 162.6531 estimate D2E/DX2 ! ! D49 D(9,12,21,22) -76.8104 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 161.5116 estimate D2E/DX2 ! ! D51 D(14,12,21,22) 45.4112 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.984409 0.755040 -1.165875 2 6 0 -2.853579 0.098596 -0.299620 3 1 0 -3.354703 0.552267 0.561664 4 1 0 -3.336309 -0.857138 -0.522964 5 6 0 -1.362608 -0.124156 -0.019229 6 6 0 -0.692158 1.255074 0.213472 7 1 0 -1.258328 1.767612 1.002080 8 1 0 -0.837624 1.842634 -0.702447 9 6 0 0.794032 1.323119 0.615492 10 1 0 0.994397 0.759846 1.534371 11 1 0 1.018237 2.370942 0.855566 12 6 0 1.825461 0.911251 -0.431100 13 1 0 1.555538 1.238309 -1.439072 14 1 0 2.827096 1.261400 -0.171941 15 6 0 -1.181947 -1.072441 1.176316 16 1 0 -1.569225 -0.622714 2.097656 17 1 0 -0.129515 -1.324194 1.341584 18 1 0 -1.724901 -2.004918 0.994551 19 8 0 -0.858123 -0.738693 -1.219909 20 1 0 0.026407 -1.095314 -1.053347 21 8 0 1.934254 -0.548149 -0.566296 22 8 0 2.623635 -1.087212 0.428228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094730 0.000000 3 H 1.778377 1.094876 0.000000 4 H 1.770956 1.093772 1.778533 0.000000 5 C 2.172101 1.533373 2.182528 2.164834 0.000000 6 C 2.721589 2.504485 2.775666 3.463425 1.551106 7 H 2.950371 2.650446 2.462888 3.678733 2.152378 8 H 2.450778 2.695925 3.098179 3.682989 2.147244 9 C 4.215756 3.954991 4.220084 4.807215 2.673681 10 H 4.808560 4.313664 4.461381 5.059869 2.958142 11 H 4.766397 4.635620 4.745162 5.593113 3.557977 12 C 4.868177 4.750906 5.286639 5.457060 3.377201 13 H 4.573763 4.694423 5.346407 5.400030 3.519637 14 H 5.917592 5.799869 6.265436 6.526790 4.415507 15 C 3.474826 2.518743 2.781788 2.752305 1.536623 16 H 3.814654 2.813678 2.632068 3.169415 2.184594 17 H 4.331395 3.484022 3.811984 3.738744 2.193723 18 H 3.724402 2.715431 3.063142 2.493368 2.167088 19 O 2.599086 2.351559 3.327686 2.577046 1.440067 20 H 3.535744 3.207467 4.093249 3.412608 1.985425 21 O 5.123577 4.838671 5.518720 5.279790 3.368731 22 O 6.114345 5.651175 6.200502 6.039754 4.125267 6 7 8 9 10 6 C 0.000000 7 H 1.097792 0.000000 8 H 1.097859 1.757280 0.000000 9 C 1.541107 2.135230 2.160824 0.000000 10 H 2.198748 2.524618 3.087408 1.096249 0.000000 11 H 2.140770 2.359708 2.480067 1.098106 1.748421 12 C 2.621468 3.506724 2.834277 1.526052 2.139315 13 H 2.789860 3.762609 2.575859 2.192788 3.063522 14 H 3.540301 4.280802 3.748259 2.181103 2.553790 15 C 2.565987 2.846418 3.485107 3.155586 2.867395 16 H 2.800979 2.647754 3.801810 3.401185 2.966634 17 H 2.870858 3.308889 3.835138 2.896276 2.375619 18 H 3.507733 3.801280 4.297757 4.191007 3.915343 19 O 2.461145 3.373272 2.632762 3.217045 3.641910 20 H 2.765048 3.751222 3.082405 3.036954 3.327898 21 O 3.279892 4.244424 3.663016 2.489653 2.647071 22 O 4.065330 4.852727 4.673621 3.031866 2.699924 11 12 13 14 15 11 H 0.000000 12 C 2.106613 0.000000 13 H 2.614749 1.093541 0.000000 14 H 2.357716 1.092264 1.795275 0.000000 15 C 4.098851 3.945038 4.435498 4.830842 0.000000 16 H 4.147255 4.502394 5.073066 5.294204 1.095950 17 H 3.899690 3.458548 4.139791 4.209228 1.094672 18 H 5.166457 4.810571 5.215585 5.722780 1.094235 19 O 4.183079 3.247485 3.127671 4.321973 2.440931 20 H 4.079535 2.765880 2.816527 3.764948 2.536147 21 O 3.373703 1.469681 2.024005 2.056003 3.608641 22 O 3.836502 2.317192 3.167915 2.432607 3.878441 16 17 18 19 20 16 H 0.000000 17 H 1.771012 0.000000 18 H 1.775264 1.768919 0.000000 19 O 3.394901 2.726706 2.694153 0.000000 20 H 3.563455 2.410890 2.844002 0.968150 0.000000 21 O 4.401882 2.915715 4.236488 2.874176 2.043646 22 O 4.536830 2.910363 4.480253 3.867875 2.990104 21 22 21 O 0.000000 22 O 1.324731 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.984409 0.755040 -1.165875 2 6 0 -2.853579 0.098596 -0.299620 3 1 0 -3.354703 0.552267 0.561664 4 1 0 -3.336309 -0.857138 -0.522964 5 6 0 -1.362608 -0.124156 -0.019229 6 6 0 -0.692158 1.255074 0.213472 7 1 0 -1.258328 1.767612 1.002080 8 1 0 -0.837624 1.842634 -0.702447 9 6 0 0.794032 1.323119 0.615492 10 1 0 0.994397 0.759846 1.534371 11 1 0 1.018237 2.370942 0.855566 12 6 0 1.825461 0.911251 -0.431100 13 1 0 1.555538 1.238309 -1.439072 14 1 0 2.827096 1.261400 -0.171941 15 6 0 -1.181947 -1.072441 1.176316 16 1 0 -1.569225 -0.622714 2.097656 17 1 0 -0.129515 -1.324194 1.341584 18 1 0 -1.724901 -2.004918 0.994551 19 8 0 -0.858123 -0.738693 -1.219909 20 1 0 0.026407 -1.095314 -1.053347 21 8 0 1.934254 -0.548149 -0.566296 22 8 0 2.623635 -1.087212 0.428228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5930846 1.0167850 0.9281616 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 503.4272674241 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 = 503.4115886587 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.85D-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) = -462.044443024 A.U. after 19 cycles NFock= 19 Conv=0.74D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.38513 -19.33750 -19.24138 -10.36229 -10.34913 Alpha occ. eigenvalues -- -10.30816 -10.29304 -10.27677 -10.27214 -1.30404 Alpha occ. eigenvalues -- -1.11471 -0.99667 -0.90856 -0.86399 -0.79172 Alpha occ. eigenvalues -- -0.78656 -0.71595 -0.65987 -0.62755 -0.60936 Alpha occ. eigenvalues -- -0.59703 -0.58329 -0.54725 -0.53737 -0.52053 Alpha occ. eigenvalues -- -0.51077 -0.48747 -0.47345 -0.46499 -0.45862 Alpha occ. eigenvalues -- -0.44527 -0.43210 -0.42644 -0.39926 -0.38388 Alpha occ. eigenvalues -- -0.37921 -0.35247 Alpha virt. eigenvalues -- 0.02628 0.03503 0.03853 0.04117 0.05187 Alpha virt. eigenvalues -- 0.05483 0.05723 0.06058 0.06280 0.07510 Alpha virt. eigenvalues -- 0.07923 0.08130 0.08525 0.10116 0.10713 Alpha virt. eigenvalues -- 0.11201 0.11344 0.11770 0.11869 0.12537 Alpha virt. eigenvalues -- 0.12880 0.13290 0.13539 0.14179 0.14253 Alpha virt. eigenvalues -- 0.14505 0.14918 0.15753 0.15832 0.16328 Alpha virt. eigenvalues -- 0.16691 0.16983 0.17804 0.17975 0.18696 Alpha virt. eigenvalues -- 0.18952 0.20023 0.20939 0.21096 0.21466 Alpha virt. eigenvalues -- 0.22483 0.22500 0.22780 0.23280 0.23682 Alpha virt. eigenvalues -- 0.24588 0.24801 0.25457 0.26018 0.26259 Alpha virt. eigenvalues -- 0.26577 0.27078 0.27796 0.28320 0.28653 Alpha virt. eigenvalues -- 0.28683 0.29467 0.29871 0.30255 0.30544 Alpha virt. eigenvalues -- 0.30673 0.31108 0.31861 0.32533 0.33083 Alpha virt. eigenvalues -- 0.34147 0.34209 0.34858 0.35112 0.35672 Alpha virt. eigenvalues -- 0.35791 0.36468 0.36615 0.37828 0.37861 Alpha virt. eigenvalues -- 0.38475 0.38816 0.39214 0.39733 0.40079 Alpha virt. eigenvalues -- 0.40319 0.41019 0.41098 0.41547 0.42042 Alpha virt. eigenvalues -- 0.42450 0.43360 0.43879 0.44203 0.44360 Alpha virt. eigenvalues -- 0.44780 0.44826 0.45539 0.45672 0.45991 Alpha virt. eigenvalues -- 0.47100 0.47775 0.48172 0.48264 0.49053 Alpha virt. eigenvalues -- 0.49584 0.50160 0.50545 0.50888 0.51594 Alpha virt. eigenvalues -- 0.51907 0.52573 0.52961 0.53165 0.53583 Alpha virt. eigenvalues -- 0.54285 0.54738 0.55358 0.55820 0.56014 Alpha virt. eigenvalues -- 0.56219 0.56964 0.57883 0.58442 0.58804 Alpha virt. eigenvalues -- 0.59677 0.59949 0.60240 0.61088 0.61293 Alpha virt. eigenvalues -- 0.61670 0.62639 0.63232 0.63695 0.64213 Alpha virt. eigenvalues -- 0.64714 0.65085 0.65751 0.66822 0.67495 Alpha virt. eigenvalues -- 0.68144 0.69124 0.70436 0.71111 0.72011 Alpha virt. eigenvalues -- 0.72129 0.72624 0.73353 0.73703 0.74673 Alpha virt. eigenvalues -- 0.75363 0.75736 0.76048 0.76618 0.77166 Alpha virt. eigenvalues -- 0.78202 0.79282 0.79904 0.80456 0.81048 Alpha virt. eigenvalues -- 0.82346 0.82704 0.83206 0.83705 0.84326 Alpha virt. eigenvalues -- 0.84768 0.85186 0.85466 0.86994 0.87152 Alpha virt. eigenvalues -- 0.87491 0.88467 0.89373 0.89502 0.89948 Alpha virt. eigenvalues -- 0.90516 0.91228 0.91760 0.91948 0.92850 Alpha virt. eigenvalues -- 0.93011 0.93269 0.94432 0.94867 0.95098 Alpha virt. eigenvalues -- 0.95354 0.96503 0.97786 0.98105 0.98681 Alpha virt. eigenvalues -- 0.98998 0.99539 1.00099 1.00713 1.01474 Alpha virt. eigenvalues -- 1.02261 1.03086 1.03229 1.04125 1.05031 Alpha virt. eigenvalues -- 1.05259 1.05697 1.06278 1.06722 1.07441 Alpha virt. eigenvalues -- 1.08083 1.08910 1.09321 1.09748 1.10493 Alpha virt. eigenvalues -- 1.11516 1.12090 1.12326 1.13297 1.14310 Alpha virt. eigenvalues -- 1.14376 1.14839 1.15420 1.16507 1.16860 Alpha virt. eigenvalues -- 1.17472 1.18063 1.18927 1.19212 1.20501 Alpha virt. eigenvalues -- 1.20995 1.21124 1.21822 1.23048 1.23751 Alpha virt. eigenvalues -- 1.25506 1.25561 1.26568 1.26794 1.26951 Alpha virt. eigenvalues -- 1.28906 1.29564 1.29764 1.31243 1.31821 Alpha virt. eigenvalues -- 1.33033 1.33138 1.34174 1.34652 1.35404 Alpha virt. eigenvalues -- 1.36006 1.36850 1.37168 1.37866 1.38730 Alpha virt. eigenvalues -- 1.40190 1.40314 1.41509 1.42039 1.43375 Alpha virt. eigenvalues -- 1.43922 1.44042 1.44377 1.45193 1.46272 Alpha virt. eigenvalues -- 1.46850 1.47559 1.48540 1.48662 1.49338 Alpha virt. eigenvalues -- 1.50088 1.50833 1.52184 1.52508 1.53197 Alpha virt. eigenvalues -- 1.53950 1.54365 1.55913 1.56116 1.57814 Alpha virt. eigenvalues -- 1.58210 1.58670 1.59273 1.60039 1.60729 Alpha virt. eigenvalues -- 1.60993 1.61385 1.61751 1.63227 1.63320 Alpha virt. eigenvalues -- 1.64144 1.64778 1.65011 1.66311 1.66789 Alpha virt. eigenvalues -- 1.67209 1.67779 1.68063 1.69085 1.69406 Alpha virt. eigenvalues -- 1.69972 1.70865 1.71814 1.73268 1.73492 Alpha virt. eigenvalues -- 1.73766 1.74753 1.75843 1.75916 1.77187 Alpha virt. eigenvalues -- 1.78076 1.78785 1.78921 1.79899 1.80638 Alpha virt. eigenvalues -- 1.81364 1.81696 1.83113 1.84248 1.85134 Alpha virt. eigenvalues -- 1.85577 1.85638 1.87177 1.88247 1.88688 Alpha virt. eigenvalues -- 1.89200 1.89890 1.91347 1.92136 1.92484 Alpha virt. eigenvalues -- 1.93349 1.94645 1.95540 1.96375 1.96790 Alpha virt. eigenvalues -- 1.97628 1.98239 2.00667 2.01111 2.02154 Alpha virt. eigenvalues -- 2.02564 2.04353 2.05583 2.05941 2.06478 Alpha virt. eigenvalues -- 2.07543 2.08488 2.09527 2.10122 2.11629 Alpha virt. eigenvalues -- 2.12650 2.12945 2.14514 2.14929 2.15172 Alpha virt. eigenvalues -- 2.16271 2.17280 2.17988 2.19053 2.20619 Alpha virt. eigenvalues -- 2.20658 2.21661 2.22715 2.23242 2.24467 Alpha virt. eigenvalues -- 2.25297 2.25945 2.27157 2.27841 2.28783 Alpha virt. eigenvalues -- 2.29822 2.30827 2.32321 2.32489 2.33804 Alpha virt. eigenvalues -- 2.34918 2.37368 2.37952 2.38677 2.40223 Alpha virt. eigenvalues -- 2.41684 2.43543 2.45015 2.45431 2.46304 Alpha virt. eigenvalues -- 2.47344 2.47709 2.49604 2.50285 2.53044 Alpha virt. eigenvalues -- 2.54226 2.55631 2.58049 2.60221 2.61533 Alpha virt. eigenvalues -- 2.62773 2.64919 2.66820 2.68532 2.70728 Alpha virt. eigenvalues -- 2.71258 2.73131 2.76655 2.78533 2.79528 Alpha virt. eigenvalues -- 2.82772 2.84573 2.86396 2.88030 2.89729 Alpha virt. eigenvalues -- 2.91733 2.92457 2.95680 2.97440 2.99201 Alpha virt. eigenvalues -- 3.01344 3.03565 3.05641 3.06497 3.08122 Alpha virt. eigenvalues -- 3.09355 3.11853 3.14619 3.16829 3.18228 Alpha virt. eigenvalues -- 3.20632 3.23642 3.26486 3.28600 3.29438 Alpha virt. eigenvalues -- 3.31674 3.32876 3.34098 3.35070 3.36854 Alpha virt. eigenvalues -- 3.37346 3.38414 3.39990 3.40690 3.42587 Alpha virt. eigenvalues -- 3.42944 3.44996 3.46363 3.47440 3.48756 Alpha virt. eigenvalues -- 3.48881 3.49525 3.50469 3.53043 3.53899 Alpha virt. eigenvalues -- 3.54556 3.55799 3.57064 3.58442 3.58660 Alpha virt. eigenvalues -- 3.60229 3.61296 3.61908 3.62777 3.63704 Alpha virt. eigenvalues -- 3.65130 3.65997 3.67256 3.67481 3.68750 Alpha virt. eigenvalues -- 3.70595 3.71578 3.72776 3.73746 3.74315 Alpha virt. eigenvalues -- 3.74838 3.76633 3.76979 3.78678 3.80165 Alpha virt. eigenvalues -- 3.81638 3.81927 3.82400 3.82898 3.83679 Alpha virt. eigenvalues -- 3.85191 3.86223 3.88696 3.88918 3.89904 Alpha virt. eigenvalues -- 3.91482 3.92276 3.94358 3.94707 3.95412 Alpha virt. eigenvalues -- 3.96726 3.98400 3.99361 4.00888 4.02392 Alpha virt. eigenvalues -- 4.04155 4.05223 4.05841 4.06518 4.08255 Alpha virt. eigenvalues -- 4.08775 4.10511 4.11020 4.11346 4.12889 Alpha virt. eigenvalues -- 4.14139 4.15538 4.16246 4.18391 4.19154 Alpha virt. eigenvalues -- 4.20223 4.22712 4.23594 4.24616 4.25759 Alpha virt. eigenvalues -- 4.26910 4.27914 4.29232 4.29584 4.32163 Alpha virt. eigenvalues -- 4.34010 4.35001 4.36084 4.40582 4.41059 Alpha virt. eigenvalues -- 4.41354 4.42343 4.43116 4.44438 4.46371 Alpha virt. eigenvalues -- 4.48057 4.48470 4.50671 4.52494 4.53130 Alpha virt. eigenvalues -- 4.54783 4.56015 4.57096 4.58442 4.59956 Alpha virt. eigenvalues -- 4.63090 4.63504 4.64178 4.65268 4.67122 Alpha virt. eigenvalues -- 4.67554 4.68499 4.70300 4.71650 4.74069 Alpha virt. eigenvalues -- 4.74300 4.74832 4.77236 4.78491 4.79111 Alpha virt. eigenvalues -- 4.82030 4.82800 4.83288 4.85890 4.87369 Alpha virt. eigenvalues -- 4.89185 4.89761 4.90661 4.93248 4.94574 Alpha virt. eigenvalues -- 4.96616 4.99079 5.00397 5.01292 5.02722 Alpha virt. eigenvalues -- 5.04183 5.04810 5.06315 5.08084 5.10377 Alpha virt. eigenvalues -- 5.10943 5.11903 5.14462 5.15006 5.16042 Alpha virt. eigenvalues -- 5.17038 5.17762 5.19940 5.20522 5.21014 Alpha virt. eigenvalues -- 5.23462 5.24465 5.25803 5.26735 5.28203 Alpha virt. eigenvalues -- 5.30248 5.31552 5.32982 5.34371 5.35054 Alpha virt. eigenvalues -- 5.37609 5.38537 5.40203 5.41156 5.42441 Alpha virt. eigenvalues -- 5.43574 5.46043 5.48242 5.50660 5.54285 Alpha virt. eigenvalues -- 5.56006 5.58872 5.59193 5.59881 5.62870 Alpha virt. eigenvalues -- 5.64756 5.67903 5.68679 5.73859 5.78222 Alpha virt. eigenvalues -- 5.80566 5.82099 5.84430 5.85700 5.87707 Alpha virt. eigenvalues -- 5.89400 5.92619 5.94291 5.96282 5.97848 Alpha virt. eigenvalues -- 5.99498 5.99725 6.02583 6.06058 6.10091 Alpha virt. eigenvalues -- 6.12673 6.14320 6.20536 6.25214 6.27509 Alpha virt. eigenvalues -- 6.28960 6.29770 6.37119 6.46128 6.47278 Alpha virt. eigenvalues -- 6.51602 6.54183 6.58712 6.61121 6.63496 Alpha virt. eigenvalues -- 6.65029 6.66611 6.68226 6.70695 6.72316 Alpha virt. eigenvalues -- 6.74864 6.76625 6.78920 6.81011 6.81485 Alpha virt. eigenvalues -- 6.87604 6.90470 6.95087 6.98589 7.07998 Alpha virt. eigenvalues -- 7.09421 7.10468 7.14308 7.20588 7.24078 Alpha virt. eigenvalues -- 7.26173 7.29421 7.34522 7.39905 7.40620 Alpha virt. eigenvalues -- 7.56115 7.73457 7.74229 7.87580 8.01593 Alpha virt. eigenvalues -- 8.25897 8.34807 13.15571 14.93285 16.54857 Alpha virt. eigenvalues -- 17.15624 17.22993 17.64686 18.01858 18.20889 Alpha virt. eigenvalues -- 19.27572 Beta occ. eigenvalues -- -19.37665 -19.32037 -19.24127 -10.36260 -10.34913 Beta occ. eigenvalues -- -10.30789 -10.29305 -10.27677 -10.27214 -1.27562 Beta occ. eigenvalues -- -1.11438 -0.96507 -0.90470 -0.85864 -0.79110 Beta occ. eigenvalues -- -0.78185 -0.71121 -0.65832 -0.60817 -0.60120 Beta occ. eigenvalues -- -0.58391 -0.56839 -0.53766 -0.53004 -0.51037 Beta occ. eigenvalues -- -0.49829 -0.48243 -0.47074 -0.46452 -0.44681 Beta occ. eigenvalues -- -0.44361 -0.42715 -0.42395 -0.39722 -0.36438 Beta occ. eigenvalues -- -0.35314 Beta virt. eigenvalues -- -0.04888 0.02667 0.03535 0.03863 0.04142 Beta virt. eigenvalues -- 0.05230 0.05497 0.05737 0.06070 0.06302 Beta virt. eigenvalues -- 0.07560 0.07939 0.08152 0.08534 0.10207 Beta virt. eigenvalues -- 0.10796 0.11236 0.11378 0.11805 0.12030 Beta virt. eigenvalues -- 0.12717 0.12896 0.13312 0.13573 0.14214 Beta virt. eigenvalues -- 0.14268 0.14566 0.14947 0.15812 0.15935 Beta virt. eigenvalues -- 0.16525 0.16822 0.17080 0.17858 0.18065 Beta virt. eigenvalues -- 0.18778 0.19018 0.20116 0.21006 0.21547 Beta virt. eigenvalues -- 0.21648 0.22519 0.22598 0.22888 0.23401 Beta virt. eigenvalues -- 0.23842 0.24634 0.25040 0.25533 0.26164 Beta virt. eigenvalues -- 0.26316 0.26684 0.27140 0.27821 0.28363 Beta virt. eigenvalues -- 0.28662 0.28771 0.29535 0.29884 0.30312 Beta virt. eigenvalues -- 0.30596 0.30812 0.31125 0.31894 0.32555 Beta virt. eigenvalues -- 0.33113 0.34181 0.34267 0.34867 0.35160 Beta virt. eigenvalues -- 0.35702 0.35850 0.36477 0.36659 0.37864 Beta virt. eigenvalues -- 0.37878 0.38496 0.38839 0.39243 0.39749 Beta virt. eigenvalues -- 0.40115 0.40340 0.41050 0.41113 0.41591 Beta virt. eigenvalues -- 0.42063 0.42477 0.43392 0.43898 0.44210 Beta virt. eigenvalues -- 0.44370 0.44810 0.44911 0.45595 0.45706 Beta virt. eigenvalues -- 0.45983 0.47110 0.47815 0.48188 0.48306 Beta virt. eigenvalues -- 0.49085 0.49637 0.50201 0.50615 0.50919 Beta virt. eigenvalues -- 0.51686 0.51958 0.52601 0.53002 0.53204 Beta virt. eigenvalues -- 0.53594 0.54302 0.54754 0.55383 0.55821 Beta virt. eigenvalues -- 0.56055 0.56253 0.56989 0.57902 0.58459 Beta virt. eigenvalues -- 0.58838 0.59741 0.59964 0.60256 0.61114 Beta virt. eigenvalues -- 0.61485 0.61761 0.62697 0.63240 0.63726 Beta virt. eigenvalues -- 0.64228 0.64765 0.65150 0.65800 0.66853 Beta virt. eigenvalues -- 0.67532 0.68152 0.69145 0.70531 0.71188 Beta virt. eigenvalues -- 0.72051 0.72182 0.72661 0.73471 0.73706 Beta virt. eigenvalues -- 0.74691 0.75445 0.75771 0.76155 0.76649 Beta virt. eigenvalues -- 0.77215 0.78298 0.79445 0.79959 0.80534 Beta virt. eigenvalues -- 0.81102 0.82421 0.82730 0.83237 0.83758 Beta virt. eigenvalues -- 0.84420 0.84875 0.85213 0.85573 0.87074 Beta virt. eigenvalues -- 0.87294 0.87549 0.88492 0.89467 0.89579 Beta virt. eigenvalues -- 0.90031 0.90584 0.91418 0.91815 0.92161 Beta virt. eigenvalues -- 0.92887 0.93126 0.93399 0.94485 0.94999 Beta virt. eigenvalues -- 0.95158 0.95416 0.96545 0.97893 0.98188 Beta virt. eigenvalues -- 0.98833 0.99076 0.99611 1.00183 1.00774 Beta virt. eigenvalues -- 1.01580 1.02367 1.03187 1.03299 1.04184 Beta virt. eigenvalues -- 1.05059 1.05339 1.05735 1.06421 1.06861 Beta virt. eigenvalues -- 1.07530 1.08239 1.08993 1.09402 1.09790 Beta virt. eigenvalues -- 1.10512 1.11674 1.12140 1.12366 1.13367 Beta virt. eigenvalues -- 1.14358 1.14645 1.14870 1.15440 1.16532 Beta virt. eigenvalues -- 1.16897 1.17502 1.18158 1.19024 1.19323 Beta virt. eigenvalues -- 1.20522 1.21037 1.21196 1.21846 1.23081 Beta virt. eigenvalues -- 1.23813 1.25563 1.25594 1.26596 1.26873 Beta virt. eigenvalues -- 1.27012 1.28941 1.29583 1.29815 1.31267 Beta virt. eigenvalues -- 1.31863 1.33083 1.33221 1.34196 1.34697 Beta virt. eigenvalues -- 1.35602 1.36050 1.36878 1.37256 1.37876 Beta virt. eigenvalues -- 1.38864 1.40257 1.40372 1.41552 1.42108 Beta virt. eigenvalues -- 1.43394 1.44000 1.44118 1.44409 1.45287 Beta virt. eigenvalues -- 1.46347 1.46946 1.47623 1.48595 1.48705 Beta virt. eigenvalues -- 1.49375 1.50227 1.50880 1.52269 1.52616 Beta virt. eigenvalues -- 1.53254 1.53976 1.54417 1.55984 1.56150 Beta virt. eigenvalues -- 1.57899 1.58258 1.58743 1.59356 1.60067 Beta virt. eigenvalues -- 1.60768 1.61051 1.61425 1.61794 1.63254 Beta virt. eigenvalues -- 1.63360 1.64179 1.64822 1.65033 1.66351 Beta virt. eigenvalues -- 1.66814 1.67239 1.67815 1.68140 1.69125 Beta virt. eigenvalues -- 1.69476 1.70023 1.70923 1.71908 1.73333 Beta virt. eigenvalues -- 1.73544 1.73866 1.74829 1.75885 1.75930 Beta virt. eigenvalues -- 1.77231 1.78182 1.78911 1.79006 1.79991 Beta virt. eigenvalues -- 1.80666 1.81454 1.81759 1.83192 1.84353 Beta virt. eigenvalues -- 1.85237 1.85684 1.85753 1.87288 1.88286 Beta virt. eigenvalues -- 1.88755 1.89235 1.89935 1.91439 1.92293 Beta virt. eigenvalues -- 1.92526 1.93410 1.94869 1.95701 1.96598 Beta virt. eigenvalues -- 1.96844 1.97731 1.98315 2.01040 2.01355 Beta virt. eigenvalues -- 2.02258 2.02697 2.04457 2.05723 2.06063 Beta virt. eigenvalues -- 2.06558 2.07634 2.08689 2.09696 2.10571 Beta virt. eigenvalues -- 2.11788 2.12767 2.13026 2.14744 2.15071 Beta virt. eigenvalues -- 2.15302 2.16894 2.17720 2.18108 2.19387 Beta virt. eigenvalues -- 2.20755 2.20906 2.21796 2.22876 2.23513 Beta virt. eigenvalues -- 2.24835 2.25576 2.26452 2.27584 2.28280 Beta virt. eigenvalues -- 2.29300 2.30164 2.31234 2.32599 2.32818 Beta virt. eigenvalues -- 2.34086 2.35076 2.37590 2.38472 2.38937 Beta virt. eigenvalues -- 2.40594 2.41841 2.43707 2.45553 2.45643 Beta virt. eigenvalues -- 2.46555 2.47488 2.48091 2.49920 2.50626 Beta virt. eigenvalues -- 2.53150 2.54535 2.55869 2.58435 2.60553 Beta virt. eigenvalues -- 2.61839 2.62958 2.65054 2.67033 2.68628 Beta virt. eigenvalues -- 2.70981 2.71506 2.73458 2.76993 2.78847 Beta virt. eigenvalues -- 2.79864 2.83131 2.84924 2.86543 2.88244 Beta virt. eigenvalues -- 2.90253 2.91890 2.92604 2.95965 2.97562 Beta virt. eigenvalues -- 2.99397 3.01672 3.03919 3.05725 3.06589 Beta virt. eigenvalues -- 3.08272 3.09435 3.12068 3.14720 3.17079 Beta virt. eigenvalues -- 3.18322 3.20790 3.23680 3.26753 3.29205 Beta virt. eigenvalues -- 3.29739 3.31822 3.33061 3.34815 3.35562 Beta virt. eigenvalues -- 3.36920 3.37451 3.38521 3.40092 3.40787 Beta virt. eigenvalues -- 3.42669 3.43002 3.45017 3.46430 3.47520 Beta virt. eigenvalues -- 3.48854 3.48909 3.49625 3.50547 3.53076 Beta virt. eigenvalues -- 3.53914 3.54637 3.55815 3.57095 3.58461 Beta virt. eigenvalues -- 3.58757 3.60335 3.61352 3.61932 3.62794 Beta virt. eigenvalues -- 3.63725 3.65166 3.66031 3.67311 3.67511 Beta virt. eigenvalues -- 3.68773 3.70616 3.71616 3.72813 3.73816 Beta virt. eigenvalues -- 3.74353 3.74896 3.76677 3.77033 3.78701 Beta virt. eigenvalues -- 3.80192 3.81692 3.81956 3.82424 3.82985 Beta virt. eigenvalues -- 3.83725 3.85256 3.86256 3.88732 3.88969 Beta virt. eigenvalues -- 3.89933 3.91524 3.92341 3.94493 3.94757 Beta virt. eigenvalues -- 3.95457 3.96771 3.98480 3.99644 4.01012 Beta virt. eigenvalues -- 4.02405 4.04222 4.05256 4.05860 4.06608 Beta virt. eigenvalues -- 4.08379 4.08820 4.10631 4.11172 4.11517 Beta virt. eigenvalues -- 4.12962 4.14255 4.15611 4.16365 4.18432 Beta virt. eigenvalues -- 4.19243 4.20281 4.22748 4.23840 4.24663 Beta virt. eigenvalues -- 4.25818 4.26984 4.27963 4.29332 4.29914 Beta virt. eigenvalues -- 4.32302 4.34060 4.35381 4.36344 4.40666 Beta virt. eigenvalues -- 4.41249 4.41808 4.42513 4.43145 4.45243 Beta virt. eigenvalues -- 4.47233 4.48187 4.48540 4.50864 4.52937 Beta virt. eigenvalues -- 4.53229 4.55322 4.56107 4.57397 4.58587 Beta virt. eigenvalues -- 4.60043 4.63338 4.63691 4.64338 4.65472 Beta virt. eigenvalues -- 4.67316 4.67673 4.68549 4.70352 4.71929 Beta virt. eigenvalues -- 4.74173 4.74575 4.74964 4.77561 4.78742 Beta virt. eigenvalues -- 4.79375 4.82300 4.82920 4.83452 4.85953 Beta virt. eigenvalues -- 4.87401 4.89272 4.89847 4.90972 4.93316 Beta virt. eigenvalues -- 4.94637 4.96695 4.99139 5.00445 5.01335 Beta virt. eigenvalues -- 5.02869 5.04259 5.04892 5.06367 5.08124 Beta virt. eigenvalues -- 5.10403 5.11019 5.11942 5.14489 5.15041 Beta virt. eigenvalues -- 5.16092 5.17204 5.17784 5.19999 5.20569 Beta virt. eigenvalues -- 5.21058 5.23538 5.24529 5.25882 5.26800 Beta virt. eigenvalues -- 5.28235 5.30279 5.31598 5.33068 5.34478 Beta virt. eigenvalues -- 5.35088 5.37647 5.38576 5.40221 5.41261 Beta virt. eigenvalues -- 5.42518 5.43611 5.46071 5.48271 5.50696 Beta virt. eigenvalues -- 5.54334 5.56024 5.58973 5.59321 5.60042 Beta virt. eigenvalues -- 5.62886 5.64855 5.67945 5.68709 5.74108 Beta virt. eigenvalues -- 5.78447 5.80894 5.82171 5.84625 5.85914 Beta virt. eigenvalues -- 5.88190 5.89723 5.92663 5.94388 5.96607 Beta virt. eigenvalues -- 5.98256 5.99697 6.00487 6.03206 6.06470 Beta virt. eigenvalues -- 6.10498 6.13428 6.14647 6.21239 6.28053 Beta virt. eigenvalues -- 6.29813 6.30943 6.32927 6.37510 6.48176 Beta virt. eigenvalues -- 6.50247 6.52080 6.54827 6.58822 6.61418 Beta virt. eigenvalues -- 6.64298 6.65787 6.67205 6.69775 6.71413 Beta virt. eigenvalues -- 6.73503 6.75261 6.78021 6.81660 6.83319 Beta virt. eigenvalues -- 6.85362 6.88651 6.91824 6.98214 7.02007 Beta virt. eigenvalues -- 7.09598 7.11567 7.11608 7.15474 7.21415 Beta virt. eigenvalues -- 7.26182 7.27021 7.30456 7.35512 7.40691 Beta virt. eigenvalues -- 7.42927 7.56158 7.73587 7.75189 7.88882 Beta virt. eigenvalues -- 8.01639 8.26907 8.34855 13.18481 14.94615 Beta virt. eigenvalues -- 16.54869 17.15635 17.23001 17.64679 18.01865 Beta virt. eigenvalues -- 18.20890 19.27575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.375068 0.500738 0.012713 0.004555 -0.071791 -0.030728 2 C 0.500738 7.364721 0.462489 0.454689 -0.825663 -0.040356 3 H 0.012713 0.462489 0.369643 -0.002168 -0.088108 -0.008319 4 H 0.004555 0.454689 -0.002168 0.377237 -0.066646 0.000591 5 C -0.071791 -0.825663 -0.088108 -0.066646 5.788427 -0.155594 6 C -0.030728 -0.040356 -0.008319 0.000591 -0.155594 6.295019 7 H -0.002017 0.003693 -0.015861 0.006256 0.012113 0.316423 8 H -0.035309 -0.180590 -0.013634 -0.008483 -0.060658 0.432667 9 C 0.004530 0.012399 0.007316 -0.001526 0.071106 -0.043602 10 H 0.000429 -0.005073 -0.001545 -0.000515 -0.004904 0.025582 11 H 0.000060 0.009215 0.002469 0.000309 0.004320 -0.125598 12 C 0.002454 0.012341 0.000673 0.000865 -0.022733 0.052115 13 H 0.000462 0.003791 -0.000020 0.000229 -0.007026 -0.010822 14 H 0.000067 0.001318 0.000069 0.000122 -0.004403 -0.000726 15 C 0.002711 -0.117433 -0.011918 -0.031654 -0.258913 -0.089099 16 H -0.003381 -0.052554 -0.004683 -0.003257 0.013898 -0.011349 17 H 0.002921 0.044792 0.005405 -0.000945 -0.031399 -0.064744 18 H -0.002471 -0.040869 -0.003358 -0.012036 -0.061998 0.016033 19 O 0.010450 -0.006878 0.005828 0.009935 -0.654950 0.260960 20 H -0.004472 -0.037908 -0.002437 -0.002139 0.085593 -0.064007 21 O -0.000074 -0.003661 0.000286 -0.000396 -0.032317 -0.009844 22 O 0.000005 0.000189 0.000045 -0.000056 0.005914 -0.011007 7 8 9 10 11 12 1 H -0.002017 -0.035309 0.004530 0.000429 0.000060 0.002454 2 C 0.003693 -0.180590 0.012399 -0.005073 0.009215 0.012341 3 H -0.015861 -0.013634 0.007316 -0.001545 0.002469 0.000673 4 H 0.006256 -0.008483 -0.001526 -0.000515 0.000309 0.000865 5 C 0.012113 -0.060658 0.071106 -0.004904 0.004320 -0.022733 6 C 0.316423 0.432667 -0.043602 0.025582 -0.125598 0.052115 7 H 0.665653 -0.052251 -0.206666 0.029913 -0.090872 0.046884 8 H -0.052251 0.685853 -0.072481 0.019189 -0.049132 -0.046022 9 C -0.206666 -0.072481 5.940052 0.327728 0.544583 -0.118940 10 H 0.029913 0.019189 0.327728 0.545121 -0.146942 0.103818 11 H -0.090872 -0.049132 0.544583 -0.146942 0.785336 -0.165827 12 C 0.046884 -0.046022 -0.118940 0.103818 -0.165827 5.684436 13 H 0.003771 -0.032050 0.004707 0.002149 0.006278 0.315050 14 H 0.003222 0.002357 -0.067611 0.006404 -0.040883 0.442342 15 C 0.007314 0.039029 -0.009474 0.031735 -0.015111 -0.006548 16 H 0.000591 0.008020 0.002294 -0.000450 -0.001080 -0.001524 17 H -0.008742 -0.014984 0.014571 -0.031047 0.014087 -0.006729 18 H -0.003115 0.008635 -0.000390 0.005851 -0.002075 -0.001850 19 O -0.007713 -0.001898 -0.004434 -0.005307 0.001525 0.009782 20 H 0.005017 0.009604 0.000049 0.001678 0.000502 -0.001101 21 O -0.004377 0.006235 0.026686 -0.034160 0.015238 -0.018130 22 O -0.002409 -0.001434 0.041134 -0.045073 0.027387 -0.074489 13 14 15 16 17 18 1 H 0.000462 0.000067 0.002711 -0.003381 0.002921 -0.002471 2 C 0.003791 0.001318 -0.117433 -0.052554 0.044792 -0.040869 3 H -0.000020 0.000069 -0.011918 -0.004683 0.005405 -0.003358 4 H 0.000229 0.000122 -0.031654 -0.003257 -0.000945 -0.012036 5 C -0.007026 -0.004403 -0.258913 0.013898 -0.031399 -0.061998 6 C -0.010822 -0.000726 -0.089099 -0.011349 -0.064744 0.016033 7 H 0.003771 0.003222 0.007314 0.000591 -0.008742 -0.003115 8 H -0.032050 0.002357 0.039029 0.008020 -0.014984 0.008635 9 C 0.004707 -0.067611 -0.009474 0.002294 0.014571 -0.000390 10 H 0.002149 0.006404 0.031735 -0.000450 -0.031047 0.005851 11 H 0.006278 -0.040883 -0.015111 -0.001080 0.014087 -0.002075 12 C 0.315050 0.442342 -0.006548 -0.001524 -0.006729 -0.001850 13 H 0.421676 -0.044724 -0.005814 -0.000131 0.003308 -0.000848 14 H -0.044724 0.526860 0.003283 -0.000292 -0.001476 0.000149 15 C -0.005814 0.003283 6.494347 0.401431 0.295565 0.524076 16 H -0.000131 -0.000292 0.401431 0.356597 -0.013161 0.005569 17 H 0.003308 -0.001476 0.295565 -0.013161 0.440349 -0.022487 18 H -0.000848 0.000149 0.524076 0.005569 -0.022487 0.435413 19 O 0.006555 0.004551 0.055504 0.004744 -0.009500 -0.015502 20 H 0.008157 -0.001939 0.032087 -0.002583 0.016761 0.003275 21 O 0.059541 -0.105558 0.003484 0.000938 0.018822 -0.001721 22 O 0.003667 0.002084 -0.004391 -0.001336 0.003358 0.002227 19 20 21 22 1 H 0.010450 -0.004472 -0.000074 0.000005 2 C -0.006878 -0.037908 -0.003661 0.000189 3 H 0.005828 -0.002437 0.000286 0.000045 4 H 0.009935 -0.002139 -0.000396 -0.000056 5 C -0.654950 0.085593 -0.032317 0.005914 6 C 0.260960 -0.064007 -0.009844 -0.011007 7 H -0.007713 0.005017 -0.004377 -0.002409 8 H -0.001898 0.009604 0.006235 -0.001434 9 C -0.004434 0.000049 0.026686 0.041134 10 H -0.005307 0.001678 -0.034160 -0.045073 11 H 0.001525 0.000502 0.015238 0.027387 12 C 0.009782 -0.001101 -0.018130 -0.074489 13 H 0.006555 0.008157 0.059541 0.003667 14 H 0.004551 -0.001939 -0.105558 0.002084 15 C 0.055504 0.032087 0.003484 -0.004391 16 H 0.004744 -0.002583 0.000938 -0.001336 17 H -0.009500 0.016761 0.018822 0.003358 18 H -0.015502 0.003275 -0.001721 0.002227 19 O 9.319231 0.028213 -0.054309 0.007487 20 H 0.028213 0.720864 0.003233 -0.004019 21 O -0.054309 0.003233 8.503394 -0.252460 22 O 0.007487 -0.004019 -0.252460 8.673986 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000867 0.001745 0.000628 0.000181 -0.002433 -0.000890 2 C 0.001745 0.006872 0.002378 -0.001203 -0.009566 -0.000150 3 H 0.000628 0.002378 0.001251 0.000381 -0.003450 -0.000793 4 H 0.000181 -0.001203 0.000381 -0.000926 0.000846 0.000364 5 C -0.002433 -0.009566 -0.003450 0.000846 0.022032 0.001361 6 C -0.000890 -0.000150 -0.000793 0.000364 0.001361 0.004603 7 H -0.000458 -0.003305 -0.001453 -0.000153 0.002629 -0.000161 8 H -0.000534 -0.000220 -0.000477 0.000250 0.002002 -0.001676 9 C 0.000212 0.000105 0.000142 -0.000138 -0.000230 -0.000833 10 H -0.000038 -0.000092 0.000030 0.000005 0.001022 -0.001776 11 H 0.000137 0.000478 0.000106 -0.000001 -0.001960 0.000611 12 C 0.000099 -0.000034 -0.000060 0.000000 -0.000737 -0.003378 13 H -0.000037 -0.000447 -0.000011 -0.000044 -0.000038 -0.000054 14 H -0.000036 -0.000171 -0.000030 -0.000005 -0.000280 0.001331 15 C 0.000478 0.000065 0.000969 -0.000325 -0.005859 -0.002783 16 H 0.000233 0.000634 0.000179 -0.000059 0.002160 -0.000859 17 H 0.000046 -0.000007 0.000095 -0.000087 -0.006617 0.002062 18 H -0.000105 0.000883 0.000081 0.000360 0.001070 -0.000840 19 O -0.000033 0.001364 0.000112 0.000441 -0.002849 -0.000429 20 H 0.000067 -0.000445 -0.000176 0.000017 0.000903 -0.000347 21 O 0.000165 0.001027 0.000128 0.000053 -0.005936 0.004691 22 O -0.000012 0.000249 -0.000077 0.000075 0.004553 0.001254 7 8 9 10 11 12 1 H -0.000458 -0.000534 0.000212 -0.000038 0.000137 0.000099 2 C -0.003305 -0.000220 0.000105 -0.000092 0.000478 -0.000034 3 H -0.001453 -0.000477 0.000142 0.000030 0.000106 -0.000060 4 H -0.000153 0.000250 -0.000138 0.000005 -0.000001 0.000000 5 C 0.002629 0.002002 -0.000230 0.001022 -0.001960 -0.000737 6 C -0.000161 -0.001676 -0.000833 -0.001776 0.000611 -0.003378 7 H 0.005787 0.002666 -0.002209 -0.001909 0.001091 -0.000456 8 H 0.002666 0.003581 -0.000027 -0.000166 -0.002234 -0.001940 9 C -0.002209 -0.000027 0.025083 0.001678 -0.001277 -0.005549 10 H -0.001909 -0.000166 0.001678 -0.007756 0.005020 -0.002597 11 H 0.001091 -0.002234 -0.001277 0.005020 -0.011093 0.006824 12 C -0.000456 -0.001940 -0.005549 -0.002597 0.006824 -0.027626 13 H -0.000678 -0.000325 0.001624 -0.000975 0.004330 0.004773 14 H 0.000392 0.000860 0.001349 0.001098 -0.000119 0.009212 15 C -0.000863 -0.000371 0.002213 -0.001131 0.001475 0.000508 16 H -0.000433 -0.000544 0.000038 0.000390 0.000058 0.000475 17 H -0.000659 0.000407 -0.000862 0.000496 0.000248 0.000159 18 H 0.000090 -0.000260 0.000534 -0.000233 0.000027 -0.000062 19 O 0.000169 0.000252 -0.000085 0.000193 -0.000173 0.000189 20 H 0.000255 -0.000120 -0.000351 0.000175 -0.000025 0.000878 21 O -0.001501 -0.001350 -0.001677 -0.001331 -0.000271 -0.002067 22 O 0.001191 0.000133 -0.000254 0.004379 -0.002453 0.006184 13 14 15 16 17 18 1 H -0.000037 -0.000036 0.000478 0.000233 0.000046 -0.000105 2 C -0.000447 -0.000171 0.000065 0.000634 -0.000007 0.000883 3 H -0.000011 -0.000030 0.000969 0.000179 0.000095 0.000081 4 H -0.000044 -0.000005 -0.000325 -0.000059 -0.000087 0.000360 5 C -0.000038 -0.000280 -0.005859 0.002160 -0.006617 0.001070 6 C -0.000054 0.001331 -0.002783 -0.000859 0.002062 -0.000840 7 H -0.000678 0.000392 -0.000863 -0.000433 -0.000659 0.000090 8 H -0.000325 0.000860 -0.000371 -0.000544 0.000407 -0.000260 9 C 0.001624 0.001349 0.002213 0.000038 -0.000862 0.000534 10 H -0.000975 0.001098 -0.001131 0.000390 0.000496 -0.000233 11 H 0.004330 -0.000119 0.001475 0.000058 0.000248 0.000027 12 C 0.004773 0.009212 0.000508 0.000475 0.000159 -0.000062 13 H 0.000703 -0.003599 -0.000274 0.000013 -0.000218 0.000091 14 H -0.003599 -0.005454 -0.000230 -0.000003 -0.000273 0.000024 15 C -0.000274 -0.000230 0.004283 -0.001972 0.003885 -0.000867 16 H 0.000013 -0.000003 -0.001972 0.003740 -0.004033 0.000241 17 H -0.000218 -0.000273 0.003885 -0.004033 0.005752 0.001303 18 H 0.000091 0.000024 -0.000867 0.000241 0.001303 -0.002051 19 O -0.000012 -0.000216 0.000402 -0.000451 0.000931 -0.000095 20 H -0.000497 -0.000200 0.000232 0.000266 -0.000767 0.000067 21 O -0.001693 -0.002599 0.002170 0.000620 0.000075 -0.000148 22 O 0.001663 -0.003667 -0.005105 -0.000949 0.001825 -0.000600 19 20 21 22 1 H -0.000033 0.000067 0.000165 -0.000012 2 C 0.001364 -0.000445 0.001027 0.000249 3 H 0.000112 -0.000176 0.000128 -0.000077 4 H 0.000441 0.000017 0.000053 0.000075 5 C -0.002849 0.000903 -0.005936 0.004553 6 C -0.000429 -0.000347 0.004691 0.001254 7 H 0.000169 0.000255 -0.001501 0.001191 8 H 0.000252 -0.000120 -0.001350 0.000133 9 C -0.000085 -0.000351 -0.001677 -0.000254 10 H 0.000193 0.000175 -0.001331 0.004379 11 H -0.000173 -0.000025 -0.000271 -0.002453 12 C 0.000189 0.000878 -0.002067 0.006184 13 H -0.000012 -0.000497 -0.001693 0.001663 14 H -0.000216 -0.000200 -0.002599 -0.003667 15 C 0.000402 0.000232 0.002170 -0.005105 16 H -0.000451 0.000266 0.000620 -0.000949 17 H 0.000931 -0.000767 0.000075 0.001825 18 H -0.000095 0.000067 -0.000148 -0.000600 19 O 0.005752 -0.001394 -0.000689 0.001130 20 H -0.001394 0.000941 0.000969 -0.000570 21 O -0.000689 0.000969 0.434580 -0.155091 22 O 0.001130 -0.000570 -0.155091 0.868175 Mulliken charges and spin densities: 1 2 1 H 0.233079 0.000281 2 C -1.559391 0.000157 3 H 0.285114 -0.000045 4 H 0.275034 0.000033 5 C 2.365734 -0.001378 6 C -0.733594 0.001308 7 H 0.293173 0.000032 8 H 0.357335 -0.000093 9 C -0.472031 0.019484 10 H 0.175419 -0.003521 11 H 0.226212 0.000800 12 C -0.206864 -0.015205 13 H 0.262096 0.004297 14 H 0.274783 -0.002615 15 C -1.340211 -0.003101 16 H 0.301700 -0.000257 17 H 0.345276 0.003762 18 H 0.167492 -0.000489 19 O -0.964272 0.004510 20 H 0.205574 -0.000121 21 O -0.120850 0.270127 22 O -0.370807 0.722033 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.766165 0.000425 5 C 2.365734 -0.001378 6 C -0.083086 0.001247 9 C -0.070400 0.016764 12 C 0.330015 -0.013523 15 C -0.525743 -0.000084 19 O -0.758698 0.004389 21 O -0.120850 0.270127 22 O -0.370807 0.722033 Electronic spatial extent (au): = 1398.0694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0726 Y= 2.7948 Z= 1.1128 Tot= 3.0091 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.9805 YY= -55.3669 ZZ= -58.1634 XY= 4.2060 XZ= -4.0793 YZ= -1.1663 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8103 YY= 1.8034 ZZ= -0.9931 XY= 4.2060 XZ= -4.0793 YZ= -1.1663 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.0405 YYY= -3.6500 ZZZ= -1.0194 XYY= 4.9418 XXY= 10.1494 XXZ= -4.2090 XZZ= 8.3209 YZZ= 1.6651 YYZ= -1.9884 XYZ= 1.6814 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1156.6565 YYYY= -393.6735 ZZZZ= -268.4138 XXXY= 22.8530 XXXZ= -10.4298 YYYX= 1.9092 YYYZ= 4.9712 ZZZX= -6.6213 ZZZY= -1.1171 XXYY= -258.2003 XXZZ= -236.0058 YYZZ= -109.1632 XXYZ= 0.7108 YYXZ= -2.0489 ZZXY= -9.1887 N-N= 5.034115886587D+02 E-N=-2.086726267220D+03 KE= 4.590180476086D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.09101 0.03247 0.03036 2 C(13) -0.00006 -0.06854 -0.02446 -0.02286 3 H(1) 0.00004 0.18596 0.06636 0.06203 4 H(1) 0.00000 -0.00552 -0.00197 -0.00184 5 C(13) -0.00002 -0.02742 -0.00979 -0.00915 6 C(13) -0.00064 -0.71540 -0.25527 -0.23863 7 H(1) 0.00018 0.79722 0.28447 0.26592 8 H(1) 0.00014 0.62581 0.22330 0.20875 9 C(13) 0.00585 6.58103 2.34828 2.19520 10 H(1) -0.00032 -1.44011 -0.51387 -0.48037 11 H(1) -0.00002 -0.09260 -0.03304 -0.03089 12 C(13) -0.00996 -11.19195 -3.99357 -3.73323 13 H(1) 0.00048 2.14655 0.76594 0.71601 14 H(1) 0.00262 11.69032 4.17140 3.89947 15 C(13) -0.00027 -0.30790 -0.10986 -0.10270 16 H(1) -0.00001 -0.05945 -0.02121 -0.01983 17 H(1) 0.00000 0.00803 0.00286 0.00268 18 H(1) 0.00000 -0.01903 -0.00679 -0.00635 19 O(17) -0.00012 0.07027 0.02507 0.02344 20 H(1) -0.00027 -1.21880 -0.43490 -0.40655 21 O(17) 0.04095 -24.82555 -8.85837 -8.28091 22 O(17) 0.03834 -23.24051 -8.29279 -7.75220 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001306 -0.000599 -0.000707 2 Atom 0.001784 -0.000925 -0.000859 3 Atom 0.001276 -0.000600 -0.000676 4 Atom 0.001561 -0.000797 -0.000763 5 Atom 0.004981 -0.002476 -0.002505 6 Atom 0.002414 -0.000021 -0.002394 7 Atom 0.001396 -0.000087 -0.001308 8 Atom 0.001306 0.000461 -0.001766 9 Atom -0.004764 -0.004838 0.009602 10 Atom -0.002162 0.002682 -0.000520 11 Atom -0.002546 0.005121 -0.002574 12 Atom -0.009851 0.015009 -0.005158 13 Atom -0.005479 0.008907 -0.003428 14 Atom -0.009186 0.017590 -0.008404 15 Atom 0.004255 -0.002580 -0.001675 16 Atom 0.002262 -0.001625 -0.000637 17 Atom 0.008463 -0.005764 -0.002699 18 Atom 0.002823 -0.001383 -0.001440 19 Atom 0.020405 -0.012079 -0.008326 20 Atom 0.014151 -0.008398 -0.005753 21 Atom 0.828276 -0.711393 -0.116882 22 Atom 1.654881 -1.492279 -0.162601 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000646 0.000460 -0.000143 2 Atom -0.000514 0.000082 0.000017 3 Atom -0.000483 -0.000195 0.000055 4 Atom 0.000027 0.000196 -0.000011 5 Atom -0.001402 -0.000122 -0.000104 6 Atom -0.003790 -0.000617 0.000554 7 Atom -0.002057 -0.000789 0.000585 8 Atom -0.002792 0.000793 -0.000552 9 Atom -0.010369 -0.015339 0.009728 10 Atom -0.008354 -0.004940 0.006191 11 Atom -0.002055 -0.000928 0.001980 12 Atom -0.007159 -0.000207 -0.000606 13 Atom -0.004682 0.002359 -0.009327 14 Atom 0.005045 0.000632 -0.001868 15 Atom 0.000531 -0.002121 -0.000264 16 Atom -0.000277 -0.001925 0.000059 17 Atom 0.002070 -0.006088 -0.001470 18 Atom 0.001273 -0.000952 -0.000368 19 Atom 0.006700 0.012228 0.002346 20 Atom 0.003773 0.010031 0.001558 21 Atom 0.196863 -1.086055 -0.120102 22 Atom 0.332735 -2.098439 -0.201004 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.431 -0.154 -0.144 -0.1464 0.2095 0.9668 1 H(1) Bbb -0.0008 -0.425 -0.152 -0.142 0.3208 0.9346 -0.1539 Bcc 0.0016 0.856 0.306 0.286 0.9358 -0.2876 0.2040 Baa -0.0010 -0.138 -0.049 -0.046 0.1821 0.9655 -0.1860 2 C(13) Bbb -0.0009 -0.115 -0.041 -0.038 0.0063 0.1880 0.9822 Bcc 0.0019 0.252 0.090 0.084 0.9833 -0.1801 0.0282 Baa -0.0007 -0.384 -0.137 -0.128 0.1966 0.9330 -0.3013 3 H(1) Bbb -0.0007 -0.370 -0.132 -0.123 0.1608 0.2725 0.9486 Bcc 0.0014 0.754 0.269 0.251 0.9672 -0.2349 -0.0965 Baa -0.0008 -0.429 -0.153 -0.143 -0.0489 0.8829 0.4671 4 H(1) Bbb -0.0008 -0.412 -0.147 -0.138 -0.0685 -0.4695 0.8803 Bcc 0.0016 0.842 0.300 0.281 0.9965 0.0110 0.0834 Baa -0.0028 -0.374 -0.133 -0.125 0.1685 0.8983 0.4058 5 C(13) Bbb -0.0025 -0.329 -0.117 -0.110 -0.0607 -0.4015 0.9139 Bcc 0.0052 0.703 0.251 0.234 0.9838 -0.1786 -0.0131 Baa -0.0028 -0.377 -0.134 -0.126 0.5492 0.7972 -0.2504 6 C(13) Bbb -0.0025 -0.330 -0.118 -0.110 0.2323 0.1422 0.9622 Bcc 0.0053 0.707 0.252 0.236 0.8027 -0.5867 -0.1071 Baa -0.0016 -0.830 -0.296 -0.277 0.2983 0.6834 -0.6664 7 H(1) Bbb -0.0015 -0.803 -0.287 -0.268 0.5241 0.4662 0.7127 Bcc 0.0031 1.633 0.583 0.545 0.7977 -0.5618 -0.2191 Baa -0.0020 -1.085 -0.387 -0.362 -0.5594 -0.4762 0.6784 8 H(1) Bbb -0.0018 -0.980 -0.350 -0.327 0.3545 0.6023 0.7152 Bcc 0.0039 2.065 0.737 0.689 0.7493 -0.6406 0.1681 Baa -0.0165 -2.211 -0.789 -0.738 0.8235 0.4776 0.3062 9 C(13) Bbb -0.0092 -1.230 -0.439 -0.410 -0.2300 0.7744 -0.5894 Bcc 0.0256 3.441 1.228 1.148 -0.5186 0.4150 0.7475 Baa -0.0085 -4.509 -1.609 -1.504 0.8127 0.5803 0.0531 10 H(1) Bbb -0.0050 -2.666 -0.951 -0.889 0.2494 -0.4288 0.8683 Bcc 0.0134 7.174 2.560 2.393 -0.5267 0.6924 0.4932 Baa -0.0035 -1.861 -0.664 -0.621 0.7098 0.0074 0.7044 11 H(1) Bbb -0.0027 -1.428 -0.510 -0.476 -0.6597 -0.3436 0.6684 Bcc 0.0062 3.289 1.174 1.097 -0.2470 0.9391 0.2390 Baa -0.0118 -1.581 -0.564 -0.527 0.9644 0.2589 0.0538 12 C(13) Bbb -0.0052 -0.691 -0.247 -0.231 -0.0582 0.0093 0.9983 Bcc 0.0169 2.273 0.811 0.758 -0.2579 0.9659 -0.0241 Baa -0.0085 -4.510 -1.609 -1.504 0.0794 0.4883 0.8690 13 H(1) Bbb -0.0068 -3.624 -1.293 -1.209 0.9662 0.1767 -0.1876 Bcc 0.0152 8.135 2.903 2.713 -0.2452 0.8546 -0.4578 Baa -0.0106 -5.630 -2.009 -1.878 0.8864 -0.1870 -0.4234 14 H(1) Bbb -0.0081 -4.304 -1.536 -1.436 0.4278 -0.0183 0.9037 Bcc 0.0186 9.934 3.545 3.314 0.1768 0.9822 -0.0638 Baa -0.0027 -0.356 -0.127 -0.119 0.0177 0.9547 0.2969 15 C(13) Bbb -0.0023 -0.313 -0.112 -0.104 0.3146 -0.2872 0.9047 Bcc 0.0050 0.668 0.239 0.223 0.9491 0.0774 -0.3054 Baa -0.0017 -0.903 -0.322 -0.301 0.3058 0.8021 0.5129 16 H(1) Bbb -0.0015 -0.824 -0.294 -0.275 0.3279 -0.5945 0.7342 Bcc 0.0032 1.727 0.616 0.576 0.8938 -0.0563 -0.4448 Baa -0.0064 -3.404 -1.214 -1.135 0.0670 0.8834 0.4638 17 H(1) Bbb -0.0051 -2.732 -0.975 -0.911 0.4217 -0.4464 0.7892 Bcc 0.0115 6.135 2.189 2.047 0.9042 0.1427 -0.4025 Baa -0.0018 -0.961 -0.343 -0.321 -0.1193 0.8352 0.5369 18 H(1) Bbb -0.0016 -0.848 -0.303 -0.283 0.3151 -0.4809 0.8182 Bcc 0.0034 1.810 0.646 0.604 0.9415 0.2668 -0.2058 Baa -0.0134 0.971 0.346 0.324 -0.2316 0.9664 0.1111 19 O(17) Bbb -0.0128 0.927 0.331 0.309 -0.3074 -0.1811 0.9342 Bcc 0.0262 -1.897 -0.677 -0.633 0.9229 0.1822 0.3391 Baa -0.0099 -5.299 -1.891 -1.768 -0.3863 0.0136 0.9223 20 H(1) Bbb -0.0090 -4.806 -1.715 -1.603 -0.1310 0.9889 -0.0695 Bcc 0.0189 10.105 3.606 3.371 0.9130 0.1477 0.3802 Baa -0.8293 60.008 21.412 20.016 0.5528 -0.0780 0.8296 21 O(17) Bbb -0.7342 53.123 18.956 17.720 -0.0411 0.9918 0.1206 Bcc 1.5635 -113.131 -40.368 -37.737 0.8323 0.1008 -0.5451 Baa -1.5494 112.117 40.006 37.398 0.5061 -0.5162 0.6909 22 O(17) Bbb -1.5166 109.737 39.157 36.604 0.2236 0.8522 0.4730 Bcc 3.0660 -221.854 -79.163 -74.002 0.8330 0.0849 -0.5467 --------------------------------------------------------------------------------- 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 0.000843831 -0.001702129 0.002480480 2 6 0.001720806 -0.000080055 0.000495339 3 1 0.001851766 -0.001265165 -0.002134286 4 1 0.001702671 0.002430387 0.000844644 5 6 0.002500349 -0.001866673 -0.003800181 6 6 0.000319565 -0.001109608 0.000190915 7 1 0.001504061 -0.001838435 -0.002224056 8 1 0.000512812 -0.001990933 0.002340881 9 6 0.000022477 -0.000508648 -0.001305461 10 1 -0.000902303 0.001060877 -0.002658788 11 1 -0.000861222 -0.003431169 -0.000856262 12 6 -0.000982403 -0.006440108 0.001104937 13 1 0.000168474 -0.000827521 0.002936710 14 1 -0.003031551 -0.000645425 -0.000477337 15 6 -0.000327825 0.001420210 -0.001282721 16 1 0.001032918 -0.000697342 -0.002951242 17 1 -0.002097144 0.001108347 -0.001043987 18 1 0.001440120 0.002837504 0.000035150 19 8 0.003961932 0.000922745 0.008139256 20 1 -0.007504645 0.003634002 -0.000223068 21 8 0.009324830 -0.000736459 0.015349828 22 8 -0.011199519 0.009725600 -0.014960752 ------------------------------------------------------------------- Cartesian Forces: Max 0.015349828 RMS 0.004110545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021016280 RMS 0.003218609 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 0.00230 0.00281 0.00324 0.00421 Eigenvalues --- 0.00770 0.01162 0.02819 0.03011 0.04339 Eigenvalues --- 0.04610 0.04720 0.04848 0.05309 0.05387 Eigenvalues --- 0.05513 0.05579 0.05581 0.05672 0.06852 Eigenvalues --- 0.09145 0.09433 0.11824 0.12802 0.12971 Eigenvalues --- 0.13863 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16027 0.16337 Eigenvalues --- 0.21981 0.22053 0.22096 0.25000 0.27557 Eigenvalues --- 0.28421 0.28820 0.29114 0.29791 0.33892 Eigenvalues --- 0.33920 0.33928 0.34100 0.34134 0.34255 Eigenvalues --- 0.34272 0.34278 0.34328 0.34380 0.34407 Eigenvalues --- 0.34552 0.35778 0.39576 0.53757 0.60768 RFO step: Lambda=-3.29391926D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08521167 RMS(Int)= 0.00128300 Iteration 2 RMS(Cart)= 0.00211409 RMS(Int)= 0.00002806 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00002804 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06874 -0.00308 0.00000 -0.00891 -0.00891 2.05983 R2 2.06902 -0.00305 0.00000 -0.00882 -0.00882 2.06019 R3 2.06693 -0.00305 0.00000 -0.00878 -0.00878 2.05815 R4 2.89765 -0.00635 0.00000 -0.02156 -0.02156 2.87609 R5 2.93116 -0.00829 0.00000 -0.02973 -0.02973 2.90143 R6 2.90380 -0.00696 0.00000 -0.02386 -0.02386 2.87994 R7 2.72133 -0.00979 0.00000 -0.02452 -0.02452 2.69681 R8 2.07453 -0.00323 0.00000 -0.00943 -0.00943 2.06509 R9 2.07465 -0.00309 0.00000 -0.00901 -0.00901 2.06564 R10 2.91227 -0.00750 0.00000 -0.02608 -0.02608 2.88619 R11 2.07161 -0.00294 0.00000 -0.00853 -0.00853 2.06308 R12 2.07512 -0.00364 0.00000 -0.01063 -0.01063 2.06449 R13 2.88382 -0.00687 0.00000 -0.02281 -0.02281 2.86101 R14 2.06649 -0.00300 0.00000 -0.00863 -0.00863 2.05787 R15 2.06408 -0.00310 0.00000 -0.00889 -0.00889 2.05519 R16 2.77729 -0.00910 0.00000 -0.02521 -0.02521 2.75209 R17 2.07105 -0.00313 0.00000 -0.00909 -0.00909 2.06196 R18 2.06863 -0.00243 0.00000 -0.00702 -0.00702 2.06161 R19 2.06781 -0.00314 0.00000 -0.00906 -0.00906 2.05875 R20 1.82954 -0.00823 0.00000 -0.01522 -0.01522 1.81432 R21 2.50338 -0.02102 0.00000 -0.03440 -0.03440 2.46898 A1 1.89580 0.00049 0.00000 0.00249 0.00248 1.89828 A2 1.88561 0.00056 0.00000 0.00447 0.00447 1.89008 A3 1.92624 -0.00045 0.00000 -0.00250 -0.00250 1.92374 A4 1.89726 0.00046 0.00000 0.00229 0.00229 1.89954 A5 1.94055 -0.00060 0.00000 -0.00418 -0.00419 1.93637 A6 1.91723 -0.00040 0.00000 -0.00221 -0.00222 1.91501 A7 1.89499 0.00020 0.00000 0.00207 0.00208 1.89708 A8 1.92435 0.00044 0.00000 0.00426 0.00426 1.92862 A9 1.82365 0.00025 0.00000 0.00751 0.00751 1.83116 A10 1.96189 -0.00083 0.00000 -0.00931 -0.00932 1.95257 A11 1.93170 0.00001 0.00000 -0.00215 -0.00219 1.92951 A12 1.92214 0.00002 0.00000 -0.00103 -0.00109 1.92105 A13 1.87548 0.00153 0.00000 0.00636 0.00636 1.88185 A14 1.86863 0.00104 0.00000 0.00072 0.00069 1.86933 A15 2.08890 -0.00484 0.00000 -0.02405 -0.02408 2.06482 A16 1.85574 -0.00048 0.00000 0.00711 0.00706 1.86280 A17 1.86434 0.00130 0.00000 0.00552 0.00550 1.86985 A18 1.89841 0.00180 0.00000 0.00760 0.00750 1.90591 A19 1.95221 0.00051 0.00000 -0.00441 -0.00454 1.94767 A20 1.87136 0.00061 0.00000 0.00735 0.00742 1.87878 A21 2.04989 -0.00244 0.00000 -0.01281 -0.01288 2.03701 A22 1.84390 -0.00017 0.00000 0.00565 0.00567 1.84956 A23 1.88877 0.00059 0.00000 -0.00406 -0.00420 1.88457 A24 1.84364 0.00113 0.00000 0.01148 0.01153 1.85517 A25 1.96557 0.00006 0.00000 -0.00078 -0.00078 1.96480 A26 1.95041 -0.00018 0.00000 -0.00250 -0.00250 1.94791 A27 1.96181 -0.00165 0.00000 -0.00798 -0.00798 1.95382 A28 1.92749 0.00021 0.00000 0.00387 0.00386 1.93135 A29 1.80336 0.00074 0.00000 0.00340 0.00339 1.80675 A30 1.84655 0.00093 0.00000 0.00476 0.00475 1.85130 A31 1.93830 -0.00062 0.00000 -0.00376 -0.00377 1.93454 A32 1.95242 -0.00107 0.00000 -0.00714 -0.00715 1.94526 A33 1.91592 -0.00036 0.00000 -0.00168 -0.00169 1.91424 A34 1.88303 0.00079 0.00000 0.00385 0.00383 1.88686 A35 1.89020 0.00064 0.00000 0.00504 0.00504 1.89524 A36 1.88194 0.00073 0.00000 0.00437 0.00436 1.88630 A37 1.91114 -0.00242 0.00000 -0.01481 -0.01481 1.89634 A38 1.95362 -0.00340 0.00000 -0.01343 -0.01343 1.94019 D1 1.00861 0.00022 0.00000 0.00283 0.00284 1.01145 D2 -3.11819 -0.00041 0.00000 -0.00464 -0.00465 -3.12284 D3 -1.05327 -0.00002 0.00000 0.00044 0.00045 -1.05283 D4 -1.09640 0.00029 0.00000 0.00413 0.00413 -1.09227 D5 1.05999 -0.00033 0.00000 -0.00335 -0.00336 1.05663 D6 3.12490 0.00005 0.00000 0.00173 0.00174 3.12664 D7 3.08594 0.00037 0.00000 0.00542 0.00542 3.09136 D8 -1.04086 -0.00025 0.00000 -0.00206 -0.00207 -1.04293 D9 1.02406 0.00013 0.00000 0.00302 0.00302 1.02708 D10 0.93974 0.00000 0.00000 -0.04616 -0.04616 0.89359 D11 -1.04780 -0.00067 0.00000 -0.05772 -0.05769 -1.10549 D12 3.06726 -0.00042 0.00000 -0.05057 -0.05060 3.01667 D13 -1.19398 -0.00015 0.00000 -0.04688 -0.04687 -1.24086 D14 3.10166 -0.00082 0.00000 -0.05843 -0.05841 3.04326 D15 0.93354 -0.00056 0.00000 -0.05129 -0.05131 0.88223 D16 2.93181 0.00042 0.00000 -0.03716 -0.03717 2.89465 D17 0.94427 -0.00025 0.00000 -0.04871 -0.04870 0.89557 D18 -1.22385 0.00000 0.00000 -0.04157 -0.04161 -1.26546 D19 -1.12956 0.00008 0.00000 0.00147 0.00148 -1.12809 D20 3.04859 0.00023 0.00000 0.00405 0.00405 3.05264 D21 0.96017 0.00024 0.00000 0.00428 0.00428 0.96445 D22 0.98745 0.00008 0.00000 0.00078 0.00077 0.98823 D23 -1.11758 0.00023 0.00000 0.00336 0.00335 -1.11423 D24 3.07719 0.00024 0.00000 0.00358 0.00357 3.08076 D25 -3.13302 -0.00048 0.00000 -0.00948 -0.00947 3.14070 D26 1.04513 -0.00034 0.00000 -0.00690 -0.00689 1.03824 D27 -1.04328 -0.00032 0.00000 -0.00667 -0.00667 -1.04995 D28 -2.91740 -0.00021 0.00000 -0.00880 -0.00880 -2.92620 D29 1.32914 -0.00059 0.00000 -0.01435 -0.01435 1.31478 D30 -0.85097 0.00045 0.00000 -0.00013 -0.00013 -0.85110 D31 -0.99880 -0.00001 0.00000 -0.04129 -0.04133 -1.04013 D32 -3.01249 -0.00044 0.00000 -0.05008 -0.05009 -3.06258 D33 1.20047 -0.00082 0.00000 -0.06238 -0.06236 1.13811 D34 1.13420 -0.00028 0.00000 -0.04512 -0.04516 1.08904 D35 -0.87948 -0.00070 0.00000 -0.05391 -0.05393 -0.93341 D36 -2.94970 -0.00109 0.00000 -0.06621 -0.06620 -3.01590 D37 3.13063 0.00070 0.00000 -0.03034 -0.03034 3.10029 D38 1.11695 0.00027 0.00000 -0.03913 -0.03911 1.07784 D39 -0.95328 -0.00011 0.00000 -0.05143 -0.05138 -1.00465 D40 0.66901 0.00017 0.00000 0.00496 0.00493 0.67394 D41 2.85057 0.00035 0.00000 0.00755 0.00751 2.85808 D42 -1.35941 0.00029 0.00000 0.00647 0.00644 -1.35296 D43 2.89911 -0.00058 0.00000 -0.01537 -0.01535 2.88377 D44 -1.20251 -0.00040 0.00000 -0.01279 -0.01277 -1.21528 D45 0.87070 -0.00046 0.00000 -0.01386 -0.01383 0.85686 D46 -1.41594 0.00002 0.00000 -0.00527 -0.00526 -1.42119 D47 0.76562 0.00020 0.00000 -0.00268 -0.00268 0.76295 D48 2.83883 0.00015 0.00000 -0.00375 -0.00374 2.83509 D49 -1.34059 0.00048 0.00000 0.03717 0.03717 -1.30342 D50 2.81891 0.00083 0.00000 0.04021 0.04022 2.85913 D51 0.79258 -0.00010 0.00000 0.03251 0.03249 0.82507 Item Value Threshold Converged? Maximum Force 0.021016 0.000450 NO RMS Force 0.003219 0.000300 NO Maximum Displacement 0.323414 0.001800 NO RMS Displacement 0.085127 0.001200 NO Predicted change in Energy=-1.742691D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.008930 0.758025 -1.112756 2 6 0 -2.835288 0.089826 -0.269257 3 1 0 -3.312298 0.511175 0.615884 4 1 0 -3.296596 -0.870932 -0.493613 5 6 0 -1.341592 -0.097457 -0.045268 6 6 0 -0.704044 1.278085 0.197181 7 1 0 -1.278490 1.779704 0.979869 8 1 0 -0.841258 1.861639 -0.716867 9 6 0 0.764809 1.332505 0.612108 10 1 0 0.938567 0.795058 1.546366 11 1 0 1.013042 2.376808 0.815402 12 6 0 1.777143 0.845061 -0.402641 13 1 0 1.519800 1.132280 -1.421046 14 1 0 2.783584 1.173751 -0.153988 15 6 0 -1.091584 -1.051828 1.116298 16 1 0 -1.457234 -0.627707 2.052786 17 1 0 -0.028638 -1.267480 1.233887 18 1 0 -1.609532 -1.993107 0.935711 19 8 0 -0.856503 -0.667338 -1.260387 20 1 0 0.037056 -0.986782 -1.114473 21 8 0 1.831123 -0.609055 -0.462343 22 8 0 2.452491 -1.101072 0.576328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090014 0.000000 3 H 1.772333 1.090206 0.000000 4 H 1.766236 1.089127 1.772414 0.000000 5 C 2.156709 1.521964 2.165926 2.149725 0.000000 6 C 2.701647 2.484295 2.750718 3.437557 1.535371 7 H 2.901263 2.615267 2.424464 3.642770 2.139772 8 H 2.464446 2.704780 3.115448 3.680418 2.130596 9 C 4.188829 3.909189 4.159014 4.751081 2.629422 10 H 4.759730 4.246860 4.360761 4.987348 2.920447 11 H 4.744945 4.606128 4.714759 5.552865 3.522363 12 C 4.839249 4.675755 5.201084 5.356840 3.277585 13 H 4.554614 4.623864 5.280533 5.298176 3.404789 14 H 5.886024 5.723627 6.179926 6.423758 4.317971 15 C 3.452602 2.502727 2.761333 2.736168 1.523996 16 H 3.787963 2.793881 2.608256 3.150645 2.167111 17 H 4.300179 3.461070 3.785230 3.717668 2.174636 18 H 3.704491 2.700562 3.045181 2.479602 2.151185 19 O 2.585806 2.339065 3.307600 2.565823 1.427091 20 H 3.510325 3.181798 4.056622 3.392952 1.958257 21 O 5.071297 4.722405 5.373292 5.134497 3.240649 22 O 6.011353 5.485788 5.986126 5.852328 3.973499 6 7 8 9 10 6 C 0.000000 7 H 1.092799 0.000000 8 H 1.093091 1.754080 0.000000 9 C 1.527304 2.123748 2.150723 0.000000 10 H 2.179859 2.491142 3.070439 1.091732 0.000000 11 H 2.130205 2.373752 2.460015 1.092482 1.744073 12 C 2.589128 3.481635 2.826339 1.513980 2.122343 13 H 2.754161 3.743525 2.569519 2.178031 3.042546 14 H 3.506816 4.260664 3.732225 2.165077 2.537459 15 C 2.534454 2.840972 3.451297 3.063568 2.778031 16 H 2.764526 2.641728 3.774553 3.294762 2.832063 17 H 2.830342 3.303330 3.775868 2.788564 2.299389 18 H 3.473619 3.787564 4.263839 4.099013 3.826169 19 O 2.435655 3.344373 2.586769 3.183435 3.638507 20 H 2.720164 3.710846 3.007164 2.981577 3.326821 21 O 3.228520 4.178018 3.648387 2.461935 2.608275 22 O 3.970876 4.730955 4.615062 2.961730 2.613091 11 12 13 14 15 11 H 0.000000 12 C 2.100887 0.000000 13 H 2.609091 1.088976 0.000000 14 H 2.349869 1.087561 1.790058 0.000000 15 C 4.034295 3.759649 4.245913 4.645832 0.000000 16 H 4.081726 4.319648 4.901815 5.108780 1.091140 17 H 3.813274 3.225198 3.899382 3.974217 1.090957 18 H 5.097894 4.616920 5.011493 5.524120 1.089444 19 O 4.131697 3.155815 2.985172 4.226578 2.419035 20 H 3.998838 2.624930 2.604408 3.624066 2.500880 21 O 3.349219 1.456342 2.012034 2.044667 3.351175 22 O 3.771581 2.280770 3.138037 2.412012 3.585313 16 17 18 19 20 16 H 0.000000 17 H 1.766576 0.000000 18 H 1.770697 1.764842 0.000000 19 O 3.367427 2.695725 2.673492 0.000000 20 H 3.520422 2.365989 2.815527 0.960095 0.000000 21 O 4.139989 2.601812 3.963364 2.804211 1.945926 22 O 4.205943 2.572174 4.174316 3.809342 2.950627 21 22 21 O 0.000000 22 O 1.306529 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 -3.035046 0.729398 -1.010471 2 6 0 -2.821061 0.042837 -0.191341 3 1 0 -3.276005 0.431558 0.719960 4 1 0 -3.271755 -0.920471 -0.426099 5 6 0 -1.317523 -0.121293 -0.021617 6 6 0 -0.697780 1.259517 0.236548 7 1 0 -1.254989 1.729262 1.050838 8 1 0 -0.876150 1.864032 -0.656533 9 6 0 0.782832 1.331485 0.604332 10 1 0 0.997541 0.773231 1.517641 11 1 0 1.018359 2.374719 0.827282 12 6 0 1.769612 0.890460 -0.455809 13 1 0 1.473199 1.199201 -1.457151 14 1 0 2.777536 1.231951 -0.231615 15 6 0 -1.011335 -1.100722 1.105118 16 1 0 -1.353339 -0.708417 2.064137 17 1 0 0.058745 -1.298759 1.181920 18 1 0 -1.517528 -2.046802 0.916471 19 8 0 -0.862759 -0.649673 -1.266845 20 1 0 0.040919 -0.955468 -1.158964 21 8 0 1.848439 -0.560278 -0.556202 22 8 0 2.513075 -1.067192 0.447947 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6369001 1.0780667 0.9810730 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.9550398100 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.9390012786 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: "25-mhhp-r032-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.009465 -0.008618 -0.004349 Ang= -1.55 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) = -462.045327457 A.U. after 17 cycles NFock= 17 Conv=0.40D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000124592 0.000082698 -0.000011904 2 6 -0.000349293 -0.000247077 0.000292120 3 1 -0.000129595 -0.000082936 -0.000085109 4 1 -0.000280536 0.000056029 -0.000074343 5 6 -0.000368949 -0.000757115 -0.001809054 6 6 0.000011392 0.001337398 0.000769449 7 1 -0.000062744 0.000112480 -0.000277589 8 1 -0.000035040 0.000224323 0.000163844 9 6 0.000034029 0.001337186 0.000317309 10 1 -0.000081026 0.000672032 0.000112658 11 1 0.000302954 -0.000295095 0.000012034 12 6 0.000121995 -0.001377629 -0.001314599 13 1 -0.000027204 0.000788607 -0.000004648 14 1 0.000191665 0.000089260 -0.000524907 15 6 0.000007100 -0.000981435 0.000976179 16 1 -0.000007094 -0.000128017 0.000100321 17 1 -0.001800947 -0.000610328 0.000618453 18 1 -0.000000310 -0.000063671 0.000243417 19 8 0.000009829 0.000352885 0.000095477 20 1 -0.001494087 -0.001551797 -0.000448236 21 8 0.006221264 0.001466959 0.004949218 22 8 -0.002138811 -0.000424758 -0.004100089 ------------------------------------------------------------------- Cartesian Forces: Max 0.006221264 RMS 0.001302466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012008426 RMS 0.002138863 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.84D-04 DEPred=-1.74D-03 R= 5.08D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 5.0454D-01 7.2563D-01 Trust test= 5.08D-01 RLast= 2.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00281 0.00296 0.00325 0.00420 Eigenvalues --- 0.00774 0.01175 0.02949 0.03263 0.04364 Eigenvalues --- 0.04696 0.04783 0.04907 0.05337 0.05449 Eigenvalues --- 0.05553 0.05609 0.05692 0.05891 0.06745 Eigenvalues --- 0.09013 0.09187 0.11752 0.12699 0.12836 Eigenvalues --- 0.13825 0.15845 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16064 0.16409 Eigenvalues --- 0.20856 0.21991 0.22124 0.24949 0.27801 Eigenvalues --- 0.28502 0.28952 0.29554 0.31843 0.33903 Eigenvalues --- 0.33923 0.34004 0.34112 0.34160 0.34199 Eigenvalues --- 0.34263 0.34305 0.34358 0.34396 0.34525 Eigenvalues --- 0.35202 0.38426 0.43834 0.51527 0.56068 RFO step: Lambda=-1.72065318D-03 EMin= 2.28595638D-03 Quartic linear search produced a step of -0.31793. Iteration 1 RMS(Cart)= 0.09163147 RMS(Int)= 0.00210707 Iteration 2 RMS(Cart)= 0.00327744 RMS(Int)= 0.00005574 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00005570 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05983 0.00008 0.00283 -0.00805 -0.00521 2.05462 R2 2.06019 -0.00004 0.00281 -0.00821 -0.00541 2.05478 R3 2.05815 0.00008 0.00279 -0.00792 -0.00513 2.05302 R4 2.87609 0.00083 0.00685 -0.01794 -0.01108 2.86501 R5 2.90143 0.00542 0.00945 -0.01398 -0.00452 2.89691 R6 2.87994 0.00230 0.00759 -0.01655 -0.00897 2.87097 R7 2.69681 0.00027 0.00780 -0.02208 -0.01429 2.68253 R8 2.06509 -0.00011 0.00300 -0.00892 -0.00592 2.05917 R9 2.06564 -0.00001 0.00286 -0.00833 -0.00546 2.06018 R10 2.88619 0.00438 0.00829 -0.01351 -0.00521 2.88097 R11 2.06308 -0.00025 0.00271 -0.00835 -0.00564 2.05743 R12 2.06449 -0.00021 0.00338 -0.01022 -0.00684 2.05765 R13 2.86101 0.00342 0.00725 -0.01318 -0.00593 2.85508 R14 2.05787 0.00022 0.00274 -0.00751 -0.00477 2.05310 R15 2.05519 0.00008 0.00283 -0.00802 -0.00519 2.05000 R16 2.75209 -0.00092 0.00801 -0.02497 -0.01696 2.73513 R17 2.06196 0.00004 0.00289 -0.00829 -0.00540 2.05655 R18 2.06161 -0.00157 0.00223 -0.00960 -0.00737 2.05424 R19 2.05875 0.00002 0.00288 -0.00831 -0.00543 2.05332 R20 1.81432 -0.00094 0.00484 -0.01518 -0.01034 1.80398 R21 2.46898 -0.00412 0.01094 -0.03622 -0.02528 2.44370 A1 1.89828 -0.00013 -0.00079 0.00152 0.00073 1.89901 A2 1.89008 -0.00020 -0.00142 0.00347 0.00205 1.89212 A3 1.92374 0.00006 0.00079 -0.00209 -0.00130 1.92245 A4 1.89954 -0.00024 -0.00073 0.00118 0.00045 1.90000 A5 1.93637 0.00013 0.00133 -0.00342 -0.00209 1.93428 A6 1.91501 0.00036 0.00070 -0.00043 0.00028 1.91529 A7 1.89708 -0.00157 -0.00066 -0.01074 -0.01139 1.88569 A8 1.92862 -0.00099 -0.00135 -0.00906 -0.01042 1.91820 A9 1.83116 -0.00023 -0.00239 -0.00049 -0.00280 1.82835 A10 1.95257 0.00168 0.00296 0.00199 0.00478 1.95735 A11 1.92951 0.00119 0.00070 0.01344 0.01409 1.94360 A12 1.92105 -0.00024 0.00035 0.00446 0.00471 1.92576 A13 1.88185 -0.00456 -0.00202 -0.01271 -0.01467 1.86717 A14 1.86933 -0.00261 -0.00022 0.00106 0.00072 1.87005 A15 2.06482 0.01201 0.00766 0.01848 0.02611 2.09093 A16 1.86280 0.00151 -0.00224 -0.00195 -0.00423 1.85857 A17 1.86985 -0.00291 -0.00175 -0.00508 -0.00672 1.86312 A18 1.90591 -0.00417 -0.00239 -0.00168 -0.00421 1.90170 A19 1.94767 -0.00165 0.00144 0.00419 0.00536 1.95303 A20 1.87878 -0.00199 -0.00236 -0.01182 -0.01412 1.86466 A21 2.03701 0.00651 0.00409 0.01124 0.01519 2.05219 A22 1.84956 0.00075 -0.00180 -0.00182 -0.00354 1.84602 A23 1.88457 -0.00093 0.00134 0.00979 0.01092 1.89549 A24 1.85517 -0.00323 -0.00367 -0.01402 -0.01760 1.83757 A25 1.96480 -0.00168 0.00025 -0.00559 -0.00544 1.95936 A26 1.94791 -0.00078 0.00080 -0.00688 -0.00610 1.94181 A27 1.95382 0.00580 0.00254 0.01290 0.01543 1.96926 A28 1.93135 0.00030 -0.00123 -0.00251 -0.00378 1.92757 A29 1.80675 -0.00092 -0.00108 0.00858 0.00748 1.81423 A30 1.85130 -0.00269 -0.00151 -0.00522 -0.00668 1.84461 A31 1.93454 -0.00014 0.00120 -0.00431 -0.00311 1.93143 A32 1.94526 0.00176 0.00227 0.00173 0.00401 1.94927 A33 1.91424 -0.00004 0.00054 -0.00243 -0.00190 1.91234 A34 1.88686 -0.00065 -0.00122 0.00204 0.00084 1.88770 A35 1.89524 -0.00020 -0.00160 0.00208 0.00047 1.89571 A36 1.88630 -0.00079 -0.00139 0.00111 -0.00027 1.88603 A37 1.89634 0.00152 0.00471 -0.00728 -0.00257 1.89377 A38 1.94019 0.00530 0.00427 0.00209 0.00636 1.94655 D1 1.01145 -0.00002 -0.00090 0.00182 0.00089 1.01234 D2 -3.12284 0.00039 0.00148 -0.00873 -0.00722 -3.13006 D3 -1.05283 -0.00053 -0.00014 -0.00833 -0.00848 -1.06131 D4 -1.09227 0.00002 -0.00131 0.00354 0.00220 -1.09007 D5 1.05663 0.00043 0.00107 -0.00702 -0.00591 1.05072 D6 3.12664 -0.00049 -0.00055 -0.00662 -0.00718 3.11947 D7 3.09136 0.00000 -0.00172 0.00454 0.00279 3.09415 D8 -1.04293 0.00041 0.00066 -0.00602 -0.00532 -1.04825 D9 1.02708 -0.00051 -0.00096 -0.00562 -0.00659 1.02050 D10 0.89359 -0.00069 0.01467 -0.01455 0.00017 0.89376 D11 -1.10549 0.00105 0.01834 -0.00665 0.01172 -1.09377 D12 3.01667 0.00014 0.01609 -0.01880 -0.00276 3.01391 D13 -1.24086 0.00054 0.01490 0.00297 0.01794 -1.22291 D14 3.04326 0.00228 0.01857 0.01087 0.02949 3.07275 D15 0.88223 0.00137 0.01631 -0.00128 0.01502 0.89724 D16 2.89465 -0.00121 0.01182 -0.01391 -0.00210 2.89254 D17 0.89557 0.00054 0.01548 -0.00602 0.00944 0.90501 D18 -1.26546 -0.00038 0.01323 -0.01816 -0.00503 -1.27049 D19 -1.12809 0.00033 -0.00047 -0.00467 -0.00514 -1.13322 D20 3.05264 0.00006 -0.00129 -0.00549 -0.00677 3.04587 D21 0.96445 -0.00003 -0.00136 -0.00638 -0.00773 0.95672 D22 0.98823 -0.00122 -0.00025 -0.02332 -0.02358 0.96465 D23 -1.11423 -0.00148 -0.00106 -0.02414 -0.02521 -1.13944 D24 3.08076 -0.00158 -0.00114 -0.02503 -0.02617 3.05460 D25 3.14070 0.00133 0.00301 -0.00143 0.00158 -3.14091 D26 1.03824 0.00106 0.00219 -0.00225 -0.00006 1.03818 D27 -1.04995 0.00096 0.00212 -0.00313 -0.00101 -1.05097 D28 -2.92620 0.00104 0.00280 0.04551 0.04831 -2.87789 D29 1.31478 0.00243 0.00456 0.05181 0.05640 1.37118 D30 -0.85110 -0.00038 0.00004 0.03681 0.03682 -0.81428 D31 -1.04013 0.00024 0.01314 0.06295 0.07608 -0.96406 D32 -3.06258 0.00142 0.01593 0.06988 0.08581 -2.97677 D33 1.13811 0.00290 0.01983 0.08967 0.10954 1.24765 D34 1.08904 0.00016 0.01436 0.05472 0.06906 1.15810 D35 -0.93341 0.00133 0.01715 0.06165 0.07879 -0.85462 D36 -3.01590 0.00281 0.02105 0.08145 0.10252 -2.91338 D37 3.10029 -0.00172 0.00965 0.04889 0.05851 -3.12439 D38 1.07784 -0.00054 0.01243 0.05582 0.06824 1.14608 D39 -1.00465 0.00094 0.01633 0.07561 0.09197 -0.91268 D40 0.67394 -0.00035 -0.00157 -0.05713 -0.05878 0.61516 D41 2.85808 -0.00187 -0.00239 -0.07024 -0.07267 2.78541 D42 -1.35296 -0.00192 -0.00205 -0.07285 -0.07497 -1.42793 D43 2.88377 0.00167 0.00488 -0.03418 -0.02925 2.85452 D44 -1.21528 0.00014 0.00406 -0.04729 -0.04313 -1.25841 D45 0.85686 0.00009 0.00440 -0.04990 -0.04543 0.81143 D46 -1.42119 0.00055 0.00167 -0.03850 -0.03686 -1.45805 D47 0.76295 -0.00098 0.00085 -0.05161 -0.05074 0.71221 D48 2.83509 -0.00103 0.00119 -0.05422 -0.05304 2.78205 D49 -1.30342 -0.00019 -0.01182 0.03865 0.02690 -1.27653 D50 2.85913 -0.00067 -0.01279 0.03323 0.02037 2.87950 D51 0.82507 0.00052 -0.01033 0.03440 0.02408 0.84915 Item Value Threshold Converged? Maximum Force 0.012008 0.000450 NO RMS Force 0.002139 0.000300 NO Maximum Displacement 0.350769 0.001800 NO RMS Displacement 0.091226 0.001200 NO Predicted change in Energy=-1.318445D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.977971 0.775005 -1.126671 2 6 0 -2.838417 0.115464 -0.273644 3 1 0 -3.298500 0.570494 0.600191 4 1 0 -3.337561 -0.826519 -0.482969 5 6 0 -1.360711 -0.129183 -0.038940 6 6 0 -0.684299 1.228273 0.184213 7 1 0 -1.256489 1.746348 0.953350 8 1 0 -0.807760 1.803614 -0.733543 9 6 0 0.778055 1.285020 0.611454 10 1 0 0.958995 0.709358 1.517679 11 1 0 0.990714 2.320787 0.871431 12 6 0 1.821662 0.909558 -0.414487 13 1 0 1.542681 1.219310 -1.417783 14 1 0 2.794514 1.310677 -0.150887 15 6 0 -1.172666 -1.064113 1.143713 16 1 0 -1.523308 -0.597053 2.062004 17 1 0 -0.128822 -1.335747 1.278994 18 1 0 -1.739702 -1.976448 0.980155 19 8 0 -0.902131 -0.745327 -1.232732 20 1 0 -0.047235 -1.134969 -1.063508 21 8 0 2.006466 -0.521321 -0.529847 22 8 0 2.638111 -1.002066 0.491008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087255 0.000000 3 H 1.768224 1.087344 0.000000 4 H 1.763104 1.086413 1.768165 0.000000 5 C 2.148545 1.516098 2.157096 2.142750 0.000000 6 C 2.680448 2.467428 2.727592 3.421564 1.532977 7 H 2.869407 2.582207 2.382680 3.607425 2.124410 8 H 2.433599 2.680471 3.082729 3.657907 2.126954 9 C 4.170003 3.902580 4.138717 4.753384 2.645241 10 H 4.743058 4.240505 4.357445 4.982159 2.916719 11 H 4.704499 4.564744 4.640523 5.520317 3.515725 12 C 4.854048 4.729350 5.230735 5.443917 3.368607 13 H 4.551751 4.660638 5.284904 5.373644 3.485588 14 H 5.878833 5.759645 6.183592 6.502325 4.399048 15 C 3.434549 2.484961 2.736152 2.718330 1.519251 16 H 3.763806 2.773525 2.579025 3.133857 2.158542 17 H 4.284874 3.443632 3.760504 3.695921 2.170321 18 H 3.680016 2.674936 3.010172 2.452799 2.143496 19 O 2.575222 2.325944 3.291440 2.549520 1.419531 20 H 3.498742 3.158823 4.030784 3.355355 1.945909 21 O 5.184715 4.893263 5.532785 5.352940 3.425294 22 O 6.108620 5.641446 6.142329 6.057070 4.127147 6 7 8 9 10 6 C 0.000000 7 H 1.089667 0.000000 8 H 1.090201 1.746495 0.000000 9 C 1.524544 2.114021 2.143074 0.000000 10 H 2.178949 2.510415 3.063792 1.088747 0.000000 11 H 2.114597 2.320907 2.465343 1.088864 1.736475 12 C 2.596124 3.470765 2.795531 1.510842 2.125451 13 H 2.743339 3.706128 2.516777 2.169510 3.036063 14 H 3.495887 4.221347 3.682235 2.155906 2.552417 15 C 2.532623 2.818148 3.446899 3.099522 2.798040 16 H 2.749882 2.606115 3.753705 3.307955 2.857416 17 H 2.842762 3.298027 3.790363 2.852447 2.328684 18 H 3.466646 3.754121 4.253722 4.136691 3.845185 19 O 2.439321 3.333612 2.599077 3.216576 3.625557 20 H 2.747285 3.719139 3.053285 3.056624 3.328148 21 O 3.288035 4.241352 3.656047 2.464636 2.608473 22 O 4.013345 4.789096 4.609272 2.950436 2.608152 11 12 13 14 15 11 H 0.000000 12 C 2.082217 0.000000 13 H 2.599696 1.086453 0.000000 14 H 2.306329 1.084815 1.783385 0.000000 15 C 4.026400 3.910162 4.375887 4.801472 0.000000 16 H 4.031323 4.426253 4.980801 5.213436 1.088280 17 H 3.845739 3.422522 4.073677 4.194522 1.087058 18 H 5.092467 4.791385 5.170784 5.713454 1.086570 19 O 4.172700 3.290474 3.141839 4.366089 2.412945 20 H 4.094334 2.845012 2.862861 3.858705 2.478596 21 O 3.327598 1.447368 2.008314 2.029987 3.633497 22 O 3.728269 2.267337 3.126973 2.405259 3.866767 16 17 18 19 20 16 H 0.000000 17 H 1.761637 0.000000 18 H 1.766339 1.759186 0.000000 19 O 3.356059 2.693579 2.667218 0.000000 20 H 3.498138 2.352505 2.783718 0.954623 0.000000 21 O 4.379810 2.914558 4.293166 3.000694 2.208856 22 O 4.466483 2.896235 4.511533 3.945948 3.105683 21 22 21 O 0.000000 22 O 1.293150 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.990482 0.806174 -1.084940 2 6 0 -2.845745 0.134336 -0.242437 3 1 0 -3.291479 0.581326 0.642909 4 1 0 -3.354875 -0.800884 -0.457948 5 6 0 -1.367268 -0.124881 -0.029213 6 6 0 -0.677422 1.224202 0.203395 7 1 0 -1.236030 1.736487 0.986271 8 1 0 -0.807527 1.812582 -0.705131 9 6 0 0.790453 1.263915 0.613274 10 1 0 0.977887 0.674920 1.509557 11 1 0 1.014492 2.294465 0.884194 12 6 0 1.818420 0.893959 -0.430306 13 1 0 1.529655 1.219123 -1.425928 14 1 0 2.797577 1.283976 -0.173479 15 6 0 -1.172200 -1.076815 1.138645 16 1 0 -1.507866 -0.619236 2.067249 17 1 0 -0.128969 -1.358325 1.257460 18 1 0 -1.748419 -1.982467 0.970122 19 8 0 -0.928230 -0.728719 -1.236562 20 1 0 -0.074449 -1.127203 -1.083030 21 8 0 1.990433 -0.536662 -0.566726 22 8 0 2.630680 -1.035773 0.439856 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6886725 1.0110988 0.9309006 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 507.3986449014 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 = 507.3828881968 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r032-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.005696 0.005404 0.005180 Ang= 1.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045006289 A.U. after 16 cycles NFock= 16 Conv=0.59D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000798484 0.001105869 -0.001472187 2 6 -0.002473354 0.000305786 -0.000009975 3 1 -0.001329729 0.000746725 0.001131461 4 1 -0.001284952 -0.001366645 -0.000548852 5 6 -0.001649743 0.001009594 0.000585908 6 6 0.000495319 0.000795774 0.000362139 7 1 -0.001063490 0.001301627 0.001151127 8 1 -0.000381735 0.001192592 -0.001637719 9 6 -0.000390507 0.001564883 0.000491236 10 1 0.000527215 -0.000901391 0.001466430 11 1 0.000437427 0.002104911 0.001449895 12 6 0.000270843 -0.000592193 -0.001245597 13 1 -0.000388638 0.000675186 -0.001783876 14 1 0.002020819 0.001586386 0.000050513 15 6 0.000181953 -0.000670863 0.000851520 16 1 -0.000273598 0.000311522 0.001776160 17 1 0.002627806 -0.000697312 0.000552410 18 1 -0.000893730 -0.001828277 0.000152127 19 8 0.000865307 0.000208977 -0.002585723 20 1 0.005353021 -0.002200589 -0.000812854 21 8 -0.005791222 -0.000168792 -0.006385791 22 8 0.003939473 -0.004483769 0.006461648 ------------------------------------------------------------------- Cartesian Forces: Max 0.006461648 RMS 0.002007897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009023156 RMS 0.002268796 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.21D-04 DEPred=-1.32D-03 R=-2.44D-01 Trust test=-2.44D-01 RLast= 3.26D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59422. Iteration 1 RMS(Cart)= 0.05370238 RMS(Int)= 0.00073881 Iteration 2 RMS(Cart)= 0.00118785 RMS(Int)= 0.00001509 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05462 0.00193 0.00310 0.00000 0.00310 2.05771 R2 2.05478 0.00178 0.00321 0.00000 0.00321 2.05800 R3 2.05302 0.00188 0.00305 0.00000 0.00305 2.05607 R4 2.86501 0.00600 0.00659 0.00000 0.00659 2.87160 R5 2.89691 0.00263 0.00269 0.00000 0.00269 2.89960 R6 2.87097 0.00457 0.00533 0.00000 0.00533 2.87630 R7 2.68253 0.00573 0.00849 0.00000 0.00849 2.69101 R8 2.05917 0.00199 0.00352 0.00000 0.00352 2.06269 R9 2.06018 0.00205 0.00325 0.00000 0.00325 2.06343 R10 2.88097 0.00074 0.00310 0.00000 0.00310 2.88407 R11 2.05743 0.00179 0.00335 0.00000 0.00335 2.06079 R12 2.05765 0.00243 0.00406 0.00000 0.00406 2.06172 R13 2.85508 0.00275 0.00352 0.00000 0.00352 2.85860 R14 2.05310 0.00194 0.00283 0.00000 0.00283 2.05593 R15 2.05000 0.00241 0.00308 0.00000 0.00308 2.05309 R16 2.73513 0.00436 0.01008 0.00000 0.01008 2.74521 R17 2.05655 0.00172 0.00321 0.00000 0.00321 2.05976 R18 2.05424 0.00277 0.00438 0.00000 0.00438 2.05862 R19 2.05332 0.00198 0.00323 0.00000 0.00323 2.05655 R20 1.80398 0.00555 0.00615 0.00000 0.00615 1.81012 R21 2.44370 0.00869 0.01502 0.00000 0.01502 2.45872 A1 1.89901 -0.00061 -0.00043 0.00000 -0.00043 1.89858 A2 1.89212 -0.00059 -0.00122 0.00000 -0.00122 1.89091 A3 1.92245 0.00052 0.00077 0.00000 0.00077 1.92322 A4 1.90000 -0.00056 -0.00027 0.00000 -0.00027 1.89973 A5 1.93428 0.00073 0.00124 0.00000 0.00124 1.93552 A6 1.91529 0.00046 -0.00017 0.00000 -0.00017 1.91512 A7 1.88569 0.00134 0.00677 0.00000 0.00677 1.89245 A8 1.91820 -0.00021 0.00619 0.00000 0.00619 1.92439 A9 1.82835 0.00106 0.00167 0.00000 0.00165 1.83000 A10 1.95735 -0.00019 -0.00284 0.00000 -0.00280 1.95455 A11 1.94360 -0.00191 -0.00837 0.00000 -0.00836 1.93524 A12 1.92576 0.00003 -0.00280 0.00000 -0.00277 1.92299 A13 1.86717 0.00335 0.00872 0.00000 0.00871 1.87588 A14 1.87005 0.00227 -0.00043 0.00000 -0.00040 1.86965 A15 2.09093 -0.00902 -0.01552 0.00000 -0.01551 2.07542 A16 1.85857 -0.00139 0.00251 0.00000 0.00252 1.86110 A17 1.86312 0.00290 0.00400 0.00000 0.00397 1.86709 A18 1.90170 0.00247 0.00250 0.00000 0.00254 1.90424 A19 1.95303 0.00172 -0.00319 0.00000 -0.00311 1.94992 A20 1.86466 0.00256 0.00839 0.00000 0.00837 1.87303 A21 2.05219 -0.00704 -0.00902 0.00000 -0.00898 2.04321 A22 1.84602 -0.00127 0.00211 0.00000 0.00209 1.84811 A23 1.89549 0.00167 -0.00649 0.00000 -0.00643 1.88906 A24 1.83757 0.00295 0.01046 0.00000 0.01043 1.84800 A25 1.95936 0.00051 0.00323 0.00000 0.00326 1.96261 A26 1.94181 0.00087 0.00362 0.00000 0.00362 1.94544 A27 1.96926 -0.00337 -0.00917 0.00000 -0.00917 1.96009 A28 1.92757 -0.00060 0.00225 0.00000 0.00226 1.92983 A29 1.81423 0.00029 -0.00445 0.00000 -0.00444 1.80979 A30 1.84461 0.00232 0.00397 0.00000 0.00396 1.84858 A31 1.93143 0.00069 0.00185 0.00000 0.00185 1.93327 A32 1.94927 -0.00004 -0.00238 0.00000 -0.00238 1.94689 A33 1.91234 0.00059 0.00113 0.00000 0.00113 1.91347 A34 1.88770 -0.00046 -0.00050 0.00000 -0.00050 1.88720 A35 1.89571 -0.00053 -0.00028 0.00000 -0.00028 1.89543 A36 1.88603 -0.00030 0.00016 0.00000 0.00016 1.88619 A37 1.89377 0.00306 0.00153 0.00000 0.00153 1.89529 A38 1.94655 0.00324 -0.00378 0.00000 -0.00378 1.94277 D1 1.01234 -0.00047 -0.00053 0.00000 -0.00052 1.01182 D2 -3.13006 0.00002 0.00429 0.00000 0.00428 -3.12577 D3 -1.06131 0.00055 0.00504 0.00000 0.00504 -1.05627 D4 -1.09007 -0.00052 -0.00131 0.00000 -0.00130 -1.09137 D5 1.05072 -0.00003 0.00351 0.00000 0.00351 1.05422 D6 3.11947 0.00050 0.00426 0.00000 0.00427 3.12373 D7 3.09415 -0.00058 -0.00166 0.00000 -0.00165 3.09250 D8 -1.04825 -0.00010 0.00316 0.00000 0.00316 -1.04509 D9 1.02050 0.00043 0.00391 0.00000 0.00392 1.02441 D10 0.89376 0.00034 -0.00010 0.00000 -0.00011 0.89364 D11 -1.09377 -0.00072 -0.00696 0.00000 -0.00697 -1.10074 D12 3.01391 0.00073 0.00164 0.00000 0.00165 3.01556 D13 -1.22291 -0.00019 -0.01066 0.00000 -0.01068 -1.23359 D14 3.07275 -0.00125 -0.01752 0.00000 -0.01754 3.05521 D15 0.89724 0.00021 -0.00892 0.00000 -0.00892 0.88832 D16 2.89254 0.00136 0.00125 0.00000 0.00125 2.89379 D17 0.90501 0.00030 -0.00561 0.00000 -0.00561 0.89941 D18 -1.27049 0.00176 0.00299 0.00000 0.00302 -1.26747 D19 -1.13322 -0.00019 0.00305 0.00000 0.00305 -1.13017 D20 3.04587 -0.00004 0.00402 0.00000 0.00402 3.04990 D21 0.95672 -0.00003 0.00459 0.00000 0.00459 0.96131 D22 0.96465 0.00123 0.01401 0.00000 0.01401 0.97866 D23 -1.13944 0.00138 0.01498 0.00000 0.01498 -1.12446 D24 3.05460 0.00139 0.01555 0.00000 0.01555 3.07015 D25 -3.14091 -0.00138 -0.00094 0.00000 -0.00094 3.14134 D26 1.03818 -0.00123 0.00003 0.00000 0.00003 1.03822 D27 -1.05097 -0.00122 0.00060 0.00000 0.00060 -1.05037 D28 -2.87789 -0.00011 -0.02871 0.00000 -0.02871 -2.90660 D29 1.37118 -0.00136 -0.03351 0.00000 -0.03352 1.33766 D30 -0.81428 0.00026 -0.02188 0.00000 -0.02188 -0.83615 D31 -0.96406 -0.00022 -0.04521 0.00000 -0.04520 -1.00926 D32 -2.97677 -0.00110 -0.05099 0.00000 -0.05099 -3.02776 D33 1.24765 -0.00245 -0.06509 0.00000 -0.06510 1.18255 D34 1.15810 0.00042 -0.04104 0.00000 -0.04103 1.11707 D35 -0.85462 -0.00046 -0.04682 0.00000 -0.04682 -0.90144 D36 -2.91338 -0.00182 -0.06092 0.00000 -0.06093 -2.97431 D37 -3.12439 0.00151 -0.03477 0.00000 -0.03476 3.12404 D38 1.14608 0.00063 -0.04055 0.00000 -0.04055 1.10553 D39 -0.91268 -0.00073 -0.05465 0.00000 -0.05466 -0.96734 D40 0.61516 0.00106 0.03493 0.00000 0.03495 0.65011 D41 2.78541 0.00131 0.04318 0.00000 0.04319 2.82861 D42 -1.42793 0.00261 0.04455 0.00000 0.04457 -1.38337 D43 2.85452 -0.00089 0.01738 0.00000 0.01736 2.87189 D44 -1.25841 -0.00064 0.02563 0.00000 0.02561 -1.23281 D45 0.81143 0.00066 0.02700 0.00000 0.02698 0.83841 D46 -1.45805 -0.00019 0.02190 0.00000 0.02191 -1.43614 D47 0.71221 0.00006 0.03015 0.00000 0.03015 0.74235 D48 2.78205 0.00136 0.03152 0.00000 0.03152 2.81357 D49 -1.27653 -0.00036 -0.01598 0.00000 -0.01600 -1.29253 D50 2.87950 0.00070 -0.01210 0.00000 -0.01209 2.86741 D51 0.84915 0.00028 -0.01431 0.00000 -0.01431 0.83484 Item Value Threshold Converged? Maximum Force 0.009023 0.000450 NO RMS Force 0.002269 0.000300 NO Maximum Displacement 0.206259 0.001800 NO RMS Displacement 0.054011 0.001200 NO Predicted change in Energy=-2.800923D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.996604 0.765146 -1.118595 2 6 0 -2.836940 0.100353 -0.271099 3 1 0 -3.307428 0.535551 0.609390 4 1 0 -3.313604 -0.853056 -0.489280 5 6 0 -1.349467 -0.110226 -0.042595 6 6 0 -0.696221 1.258213 0.191977 7 1 0 -1.269989 1.766537 0.969043 8 1 0 -0.827682 1.838399 -0.723658 9 6 0 0.769893 1.313657 0.612304 10 1 0 0.946298 0.760523 1.535429 11 1 0 1.003641 2.354999 0.838754 12 6 0 1.795622 0.871522 -0.407831 13 1 0 1.529475 1.168302 -1.420119 14 1 0 2.789230 1.230020 -0.153688 15 6 0 -1.124876 -1.057041 1.127789 16 1 0 -1.484928 -0.615266 2.056903 17 1 0 -0.069288 -1.295558 1.252616 18 1 0 -1.662861 -1.986992 0.954260 19 8 0 -0.874641 -0.699211 -1.249028 20 1 0 0.003992 -1.047600 -1.093615 21 8 0 1.903045 -0.574840 -0.490519 22 8 0 2.528963 -1.062270 0.540742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088894 0.000000 3 H 1.770666 1.089044 0.000000 4 H 1.764966 1.088026 1.770690 0.000000 5 C 2.153396 1.519584 2.162342 2.146894 0.000000 6 C 2.693043 2.477450 2.741328 3.431073 1.534400 7 H 2.888290 2.601818 2.407454 3.628407 2.133534 8 H 2.451952 2.694945 3.102188 3.671331 2.129142 9 C 4.181313 3.906629 4.150904 4.752165 2.635910 10 H 4.752931 4.244086 4.359169 4.984963 2.918717 11 H 4.728722 4.589691 4.684903 5.540207 3.520118 12 C 4.845817 4.698301 5.214283 5.393051 3.314938 13 H 4.553992 4.639649 5.283456 5.329893 3.438097 14 H 5.884134 5.739663 6.183351 6.457276 4.351715 15 C 3.445283 2.495519 2.751113 2.728929 1.522071 16 H 3.778160 2.785614 2.596378 3.143827 2.163633 17 H 4.293987 3.454009 3.775216 3.708854 2.172888 18 H 3.694572 2.690163 3.030967 2.468718 2.148065 19 O 2.581488 2.333723 3.301031 2.559184 1.424023 20 H 3.505745 3.172574 4.046245 3.377796 1.953244 21 O 5.118262 4.792859 5.439835 5.224063 3.315922 22 O 6.051838 5.550108 6.051546 5.936355 4.035950 6 7 8 9 10 6 C 0.000000 7 H 1.091528 0.000000 8 H 1.091918 1.751010 0.000000 9 C 1.526184 2.119783 2.147649 0.000000 10 H 2.179548 2.498957 3.067947 1.090521 0.000000 11 H 2.123862 2.352160 2.462063 1.091014 1.740976 12 C 2.592023 3.477759 2.813597 1.512707 2.123660 13 H 2.749665 3.728669 2.547602 2.174589 3.040007 14 H 3.502663 4.245661 3.711745 2.161357 2.543608 15 C 2.533751 2.831758 3.449602 3.078324 2.785583 16 H 2.758611 2.627285 3.766161 3.300277 2.841759 17 H 2.835445 3.301291 3.781865 2.814645 2.310599 18 H 3.470853 3.774062 4.259876 4.114548 3.833315 19 O 2.437179 3.340067 2.591849 3.196981 3.633159 20 H 2.731267 3.714425 3.026143 3.012026 3.327030 21 O 3.253009 4.204820 3.651705 2.463062 2.608261 22 O 3.988495 4.755799 4.612988 2.957107 2.610901 11 12 13 14 15 11 H 0.000000 12 C 2.093302 0.000000 13 H 2.605237 1.087952 0.000000 14 H 2.332134 1.086447 1.787356 0.000000 15 C 4.031891 3.821884 4.299949 4.710951 0.000000 16 H 4.061938 4.364341 4.935324 5.153662 1.089980 17 H 3.827405 3.306238 3.971166 4.065386 1.089375 18 H 5.096710 4.689083 5.077850 5.603377 1.088278 19 O 4.149093 3.210159 3.049041 4.283183 2.416592 20 H 4.038692 2.713535 2.709968 3.718679 2.491800 21 O 3.340636 1.452701 2.010536 2.038701 3.466950 22 O 3.754084 2.275331 3.133593 2.409267 3.700701 16 17 18 19 20 16 H 0.000000 17 H 1.764572 0.000000 18 H 1.768930 1.762547 0.000000 19 O 3.362838 2.694892 2.670982 0.000000 20 H 3.511348 2.360435 2.802614 0.957875 0.000000 21 O 4.239028 2.729111 4.098444 2.882073 2.047836 22 O 4.313917 2.704089 4.312481 3.862591 3.007793 21 22 21 O 0.000000 22 O 1.301100 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 -3.017456 0.760480 -1.042384 2 6 0 -2.831998 0.079945 -0.212826 3 1 0 -3.284307 0.493210 0.687534 4 1 0 -3.306343 -0.872771 -0.438945 5 6 0 -1.337798 -0.122830 -0.024730 6 6 0 -0.689783 1.245954 0.222025 7 1 0 -1.248429 1.733569 1.023011 8 1 0 -0.848043 1.843524 -0.678058 9 6 0 0.785650 1.305059 0.607826 10 1 0 0.988810 0.734757 1.514864 11 1 0 1.016670 2.343493 0.849890 12 6 0 1.789673 0.892327 -0.445678 13 1 0 1.496640 1.207402 -1.444927 14 1 0 2.786333 1.253854 -0.208329 15 6 0 -1.077361 -1.091345 1.120195 16 1 0 -1.418138 -0.671573 2.066618 17 1 0 -0.017209 -1.323543 1.214535 18 1 0 -1.612103 -2.022027 0.940668 19 8 0 -0.887882 -0.683181 -1.254130 20 1 0 -0.003021 -1.027321 -1.127196 21 8 0 1.906388 -0.551108 -0.560618 22 8 0 2.561031 -1.054175 0.444979 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6570297 1.0501376 0.9602817 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.0189370141 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.0029895124 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.74D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "25-mhhp-r032-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002595 0.002315 0.002075 Ang= 0.46 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.003093 -0.003095 -0.003105 Ang= -0.61 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045785035 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000410682 0.000494886 -0.000593494 2 6 -0.001196452 -0.000053390 0.000169763 3 1 -0.000617729 0.000236138 0.000409190 4 1 -0.000677426 -0.000527887 -0.000271311 5 6 -0.000885591 -0.000067377 -0.000806597 6 6 0.000219186 0.001097189 0.000644665 7 1 -0.000472106 0.000589087 0.000311861 8 1 -0.000172537 0.000621667 -0.000564192 9 6 -0.000131788 0.001452554 0.000314258 10 1 0.000154629 0.000046923 0.000667675 11 1 0.000369440 0.000703577 0.000555421 12 6 0.000183360 -0.001153740 -0.001286286 13 1 -0.000185186 0.000716709 -0.000722791 14 1 0.000962399 0.000667016 -0.000303536 15 6 0.000063915 -0.000824757 0.000845359 16 1 -0.000096040 0.000031301 0.000783578 17 1 0.000203465 -0.000578216 0.000503099 18 1 -0.000327455 -0.000787988 0.000198907 19 8 0.000521734 0.000193318 -0.000821881 20 1 0.001601722 -0.001522263 -0.000620913 21 8 0.000671509 0.000689768 0.000431049 22 8 0.000221634 -0.002024516 0.000156175 ------------------------------------------------------------------- Cartesian Forces: Max 0.002024516 RMS 0.000699590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004393188 RMS 0.000963216 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 Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00281 0.00313 0.00325 0.00512 Eigenvalues --- 0.00762 0.01192 0.02914 0.03470 0.04504 Eigenvalues --- 0.04702 0.04775 0.05051 0.05322 0.05444 Eigenvalues --- 0.05560 0.05615 0.05696 0.06388 0.06842 Eigenvalues --- 0.09074 0.09292 0.11767 0.12739 0.12894 Eigenvalues --- 0.13859 0.15948 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.16210 0.16300 Eigenvalues --- 0.21707 0.22073 0.24233 0.27682 0.28144 Eigenvalues --- 0.28925 0.29527 0.30864 0.33880 0.33914 Eigenvalues --- 0.33966 0.34015 0.34131 0.34160 0.34251 Eigenvalues --- 0.34287 0.34336 0.34385 0.34468 0.34896 Eigenvalues --- 0.35153 0.39546 0.50174 0.54792 0.55613 RFO step: Lambda=-5.54806118D-04 EMin= 2.43607229D-03 Quartic linear search produced a step of -0.00308. Iteration 1 RMS(Cart)= 0.07369720 RMS(Int)= 0.00123209 Iteration 2 RMS(Cart)= 0.00202750 RMS(Int)= 0.00000533 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05771 0.00083 0.00001 0.00078 0.00079 2.05850 R2 2.05800 0.00069 0.00001 0.00048 0.00048 2.05848 R3 2.05607 0.00081 0.00001 0.00076 0.00077 2.05684 R4 2.87160 0.00291 0.00001 0.00537 0.00538 2.87698 R5 2.89960 0.00384 0.00001 0.00709 0.00710 2.90669 R6 2.87630 0.00311 0.00001 0.00557 0.00558 2.88188 R7 2.69101 0.00248 0.00002 0.00185 0.00187 2.69288 R8 2.06269 0.00075 0.00001 0.00054 0.00055 2.06324 R9 2.06343 0.00082 0.00001 0.00079 0.00080 2.06423 R10 2.88407 0.00215 0.00001 0.00238 0.00238 2.88645 R11 2.06079 0.00057 0.00001 0.00023 0.00024 2.06103 R12 2.06172 0.00087 0.00001 0.00069 0.00070 2.06242 R13 2.85860 0.00274 0.00001 0.00431 0.00431 2.86292 R14 2.05593 0.00091 0.00001 0.00102 0.00102 2.05696 R15 2.05309 0.00103 0.00001 0.00128 0.00128 2.05437 R16 2.74521 0.00136 0.00002 -0.00028 -0.00026 2.74494 R17 2.05976 0.00071 0.00001 0.00048 0.00049 2.06025 R18 2.05862 0.00038 0.00001 0.00007 0.00008 2.05870 R19 2.05655 0.00080 0.00001 0.00071 0.00072 2.05727 R20 1.81012 0.00192 0.00001 0.00093 0.00094 1.81106 R21 2.45872 0.00099 0.00003 -0.00324 -0.00321 2.45551 A1 1.89858 -0.00033 0.00000 -0.00140 -0.00140 1.89718 A2 1.89091 -0.00036 0.00000 -0.00140 -0.00140 1.88950 A3 1.92322 0.00025 0.00000 0.00086 0.00086 1.92408 A4 1.89973 -0.00037 0.00000 -0.00137 -0.00138 1.89835 A5 1.93552 0.00037 0.00000 0.00141 0.00142 1.93694 A6 1.91512 0.00041 0.00000 0.00178 0.00178 1.91690 A7 1.89245 -0.00016 0.00001 -0.00007 -0.00005 1.89240 A8 1.92439 -0.00062 0.00001 -0.00281 -0.00279 1.92159 A9 1.83000 0.00046 0.00000 0.00315 0.00315 1.83316 A10 1.95455 0.00079 -0.00001 0.00273 0.00272 1.95727 A11 1.93524 -0.00032 -0.00002 -0.00173 -0.00175 1.93349 A12 1.92299 -0.00018 -0.00001 -0.00130 -0.00130 1.92169 A13 1.87588 -0.00052 0.00002 0.00228 0.00228 1.87816 A14 1.86965 -0.00010 0.00000 -0.00181 -0.00182 1.86783 A15 2.07542 0.00121 -0.00003 0.00078 0.00073 2.07615 A16 1.86110 0.00001 0.00001 -0.00193 -0.00191 1.85918 A17 1.86709 0.00012 0.00001 0.00587 0.00587 1.87296 A18 1.90424 -0.00082 0.00001 -0.00538 -0.00538 1.89886 A19 1.94992 0.00007 -0.00001 -0.00071 -0.00072 1.94920 A20 1.87303 0.00049 0.00002 0.00432 0.00434 1.87737 A21 2.04321 -0.00073 -0.00002 -0.00478 -0.00480 2.03841 A22 1.84811 -0.00032 0.00000 -0.00198 -0.00198 1.84613 A23 1.88906 0.00054 -0.00001 0.00197 0.00195 1.89101 A24 1.84800 -0.00003 0.00002 0.00152 0.00154 1.84955 A25 1.96261 -0.00063 0.00001 -0.00551 -0.00550 1.95711 A26 1.94544 0.00011 0.00001 0.00207 0.00206 1.94749 A27 1.96009 0.00109 -0.00002 0.00377 0.00374 1.96382 A28 1.92983 -0.00016 0.00000 -0.00388 -0.00388 1.92595 A29 1.80979 -0.00027 -0.00001 -0.00122 -0.00122 1.80857 A30 1.84858 -0.00014 0.00001 0.00511 0.00510 1.85367 A31 1.93327 0.00025 0.00000 0.00073 0.00073 1.93401 A32 1.94689 0.00085 -0.00001 0.00351 0.00350 1.95039 A33 1.91347 0.00024 0.00000 0.00081 0.00081 1.91428 A34 1.88720 -0.00052 0.00000 -0.00165 -0.00165 1.88555 A35 1.89543 -0.00034 0.00000 -0.00161 -0.00161 1.89382 A36 1.88619 -0.00055 0.00000 -0.00202 -0.00202 1.88417 A37 1.89529 0.00206 0.00000 0.00856 0.00856 1.90385 A38 1.94277 0.00439 -0.00001 0.01238 0.01237 1.95514 D1 1.01182 -0.00025 0.00000 -0.00671 -0.00671 1.00511 D2 -3.12577 0.00023 0.00001 -0.00516 -0.00515 -3.13092 D3 -1.05627 -0.00004 0.00001 -0.00632 -0.00631 -1.06258 D4 -1.09137 -0.00025 0.00000 -0.00644 -0.00645 -1.09781 D5 1.05422 0.00023 0.00001 -0.00489 -0.00488 1.04934 D6 3.12373 -0.00004 0.00001 -0.00605 -0.00605 3.11769 D7 3.09250 -0.00028 0.00000 -0.00680 -0.00680 3.08570 D8 -1.04509 0.00020 0.00001 -0.00524 -0.00524 -1.05033 D9 1.02441 -0.00007 0.00001 -0.00641 -0.00640 1.01801 D10 0.89364 -0.00016 0.00000 0.07277 0.07277 0.96641 D11 -1.10074 0.00012 -0.00001 0.07478 0.07476 -1.02598 D12 3.01556 0.00043 0.00000 0.08313 0.08313 3.09869 D13 -1.23359 0.00022 -0.00002 0.07459 0.07457 -1.15902 D14 3.05521 0.00050 -0.00004 0.07660 0.07656 3.13177 D15 0.88832 0.00081 -0.00002 0.08495 0.08493 0.97326 D16 2.89379 0.00012 0.00000 0.07557 0.07557 2.96937 D17 0.89941 0.00040 -0.00001 0.07758 0.07757 0.97698 D18 -1.26747 0.00071 0.00001 0.08593 0.08594 -1.18153 D19 -1.13017 0.00008 0.00001 -0.01025 -0.01024 -1.14041 D20 3.04990 -0.00001 0.00001 -0.01102 -0.01101 3.03888 D21 0.96131 -0.00003 0.00001 -0.01127 -0.01126 0.95006 D22 0.97866 -0.00003 0.00003 -0.01045 -0.01042 0.96824 D23 -1.12446 -0.00011 0.00003 -0.01122 -0.01119 -1.13565 D24 3.07015 -0.00013 0.00003 -0.01147 -0.01144 3.05871 D25 3.14134 -0.00001 0.00000 -0.01169 -0.01169 3.12964 D26 1.03822 -0.00009 0.00000 -0.01246 -0.01247 1.02575 D27 -1.05037 -0.00011 0.00000 -0.01271 -0.01271 -1.06307 D28 -2.90660 0.00046 -0.00006 0.01815 0.01809 -2.88851 D29 1.33766 0.00055 -0.00007 0.01731 0.01724 1.35491 D30 -0.83615 -0.00010 -0.00005 0.01597 0.01592 -0.82023 D31 -1.00926 0.00003 -0.00010 0.01535 0.01525 -0.99401 D32 -3.02776 0.00009 -0.00011 0.01556 0.01545 -3.01231 D33 1.18255 0.00022 -0.00014 0.01339 0.01325 1.19580 D34 1.11707 0.00029 -0.00009 0.02387 0.02379 1.14086 D35 -0.90144 0.00035 -0.00010 0.02409 0.02400 -0.87744 D36 -2.97431 0.00048 -0.00013 0.02192 0.02180 -2.95251 D37 3.12404 -0.00005 -0.00007 0.02201 0.02193 -3.13722 D38 1.10553 0.00001 -0.00009 0.02223 0.02213 1.12766 D39 -0.96734 0.00015 -0.00011 0.02005 0.01994 -0.94741 D40 0.65011 0.00037 0.00007 0.02781 0.02788 0.67799 D41 2.82861 -0.00023 0.00009 0.02006 0.02014 2.84875 D42 -1.38337 0.00040 0.00009 0.03051 0.03061 -1.35276 D43 2.87189 0.00036 0.00004 0.02475 0.02478 2.89666 D44 -1.23281 -0.00024 0.00005 0.01699 0.01704 -1.21576 D45 0.83841 0.00039 0.00006 0.02745 0.02751 0.86592 D46 -1.43614 0.00022 0.00005 0.02409 0.02413 -1.41201 D47 0.74235 -0.00038 0.00006 0.01634 0.01640 0.75875 D48 2.81357 0.00025 0.00007 0.02679 0.02686 2.84043 D49 -1.29253 -0.00029 -0.00003 0.01001 0.00996 -1.28256 D50 2.86741 0.00005 -0.00003 0.01540 0.01537 2.88278 D51 0.83484 0.00040 -0.00003 0.01816 0.01815 0.85298 Item Value Threshold Converged? Maximum Force 0.004393 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.305295 0.001800 NO RMS Displacement 0.073885 0.001200 NO Predicted change in Energy=-2.964770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.927507 0.748561 -1.180918 2 6 0 -2.813205 0.092214 -0.319092 3 1 0 -3.327327 0.539153 0.530906 4 1 0 -3.284277 -0.861068 -0.551541 5 6 0 -1.337491 -0.122139 -0.012300 6 6 0 -0.687287 1.250309 0.231719 7 1 0 -1.251002 1.746693 1.024119 8 1 0 -0.838644 1.841423 -0.674308 9 6 0 0.789287 1.310853 0.617922 10 1 0 0.994460 0.730220 1.518080 11 1 0 1.020677 2.346328 0.873597 12 6 0 1.790475 0.910533 -0.446296 13 1 0 1.500747 1.261993 -1.434907 14 1 0 2.792656 1.253611 -0.201810 15 6 0 -1.181050 -1.053386 1.185198 16 1 0 -1.576554 -0.590902 2.089801 17 1 0 -0.137123 -1.307684 1.365150 18 1 0 -1.725366 -1.978571 1.003725 19 8 0 -0.801911 -0.734489 -1.182275 20 1 0 0.059933 -1.100431 -0.977844 21 8 0 1.883456 -0.529898 -0.608933 22 8 0 2.512680 -1.092164 0.379187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089312 0.000000 3 H 1.770325 1.089299 0.000000 4 H 1.764740 1.088433 1.770357 0.000000 5 C 2.156835 1.522433 2.166063 2.150994 0.000000 6 C 2.695530 2.482762 2.750467 3.437407 1.538156 7 H 2.944337 2.642347 2.452047 3.662967 2.138732 8 H 2.411296 2.661729 3.056467 3.646868 2.131356 9 C 4.167320 3.916763 4.189225 4.762227 2.640801 10 H 4.760961 4.275578 4.437213 5.012296 2.916603 11 H 4.728853 4.604584 4.721065 5.554371 3.526911 12 C 4.777579 4.677574 5.223480 5.376128 3.322489 13 H 4.465149 4.606909 5.262814 5.308877 3.463412 14 H 5.825289 5.726105 6.204959 6.443857 4.357375 15 C 3.449004 2.497843 2.751505 2.734376 1.525024 16 H 3.783760 2.792620 2.602380 3.156897 2.166961 17 H 4.300796 3.458006 3.779440 3.711839 2.178019 18 H 3.695275 2.687265 3.021385 2.469387 2.151533 19 O 2.591833 2.339621 3.306793 2.564369 1.425012 20 H 3.519206 3.179824 4.054392 3.379759 1.960134 21 O 5.010687 4.746542 5.440070 5.178652 3.301020 22 O 5.951287 5.500490 6.065467 5.875744 3.989739 6 7 8 9 10 6 C 0.000000 7 H 1.091820 0.000000 8 H 1.092342 1.750334 0.000000 9 C 1.527445 2.125496 2.145116 0.000000 10 H 2.180249 2.513825 3.066204 1.090649 0.000000 11 H 2.128475 2.354304 2.471440 1.091384 1.740072 12 C 2.591227 3.480211 2.798360 1.514990 2.127187 13 H 2.750503 3.722078 2.527251 2.173170 3.042900 14 H 3.506845 4.254081 3.708789 2.165346 2.542729 15 C 2.541641 2.805581 3.457590 3.129483 2.832827 16 H 2.762847 2.589597 3.755132 3.373471 2.946581 17 H 2.851434 3.268983 3.816857 2.876339 2.336006 18 H 3.478400 3.755400 4.265493 4.158441 3.872927 19 O 2.439660 3.350540 2.625776 3.155320 3.558684 20 H 2.747246 3.719210 3.090968 2.982066 3.233305 21 O 3.237986 4.204112 3.610716 2.467943 2.627241 22 O 3.968464 4.758187 4.576806 2.966743 2.631188 11 12 13 14 15 11 H 0.000000 12 C 2.096716 0.000000 13 H 2.595273 1.088494 0.000000 14 H 2.343169 1.087126 1.785953 0.000000 15 C 4.062358 3.917744 4.406582 4.799622 0.000000 16 H 4.105128 4.474704 5.032551 5.267229 1.090239 17 H 3.864445 3.452167 4.138379 4.195141 1.089419 18 H 5.124689 4.776046 5.182276 5.684438 1.088659 19 O 4.127938 3.157250 3.058103 4.223123 2.418754 20 H 4.028773 2.705789 2.804621 3.689379 2.494194 21 O 3.348875 1.452562 2.009869 2.042865 3.589449 22 O 3.780706 2.283373 3.139585 2.432818 3.780846 16 17 18 19 20 16 H 0.000000 17 H 1.763762 0.000000 18 H 1.768427 1.761599 0.000000 19 O 3.365586 2.694414 2.679385 0.000000 20 H 3.513995 2.360383 2.808031 0.958374 0.000000 21 O 4.388457 2.929965 4.209859 2.753502 1.945980 22 O 4.460863 2.835494 4.374562 3.681386 2.803135 21 22 21 O 0.000000 22 O 1.299402 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.900212 0.743772 -1.224791 2 6 0 -2.800281 0.097130 -0.353890 3 1 0 -3.324411 0.555807 0.483651 4 1 0 -3.271668 -0.857106 -0.581739 5 6 0 -1.329757 -0.118915 -0.024217 6 6 0 -0.677846 1.253949 0.212806 7 1 0 -1.250584 1.761572 0.991497 8 1 0 -0.814463 1.834979 -0.702044 9 6 0 0.793472 1.313704 0.618692 10 1 0 0.984019 0.742893 1.528296 11 1 0 1.025188 2.351258 0.865488 12 6 0 1.807751 0.897393 -0.426830 13 1 0 1.533019 1.238319 -1.423380 14 1 0 2.807739 1.239707 -0.172494 15 6 0 -1.193356 -1.036667 1.186082 16 1 0 -1.599576 -0.562233 2.079681 17 1 0 -0.152973 -1.292588 1.383420 18 1 0 -1.738577 -1.961951 1.007859 19 8 0 -0.780373 -0.746806 -1.179462 20 1 0 0.077189 -1.113424 -0.958872 21 8 0 1.897570 -0.545163 -0.571402 22 8 0 2.510979 -1.098102 0.431810 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6244788 1.0613690 0.9666484 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.2430398507 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.2271960855 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r032-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.011121 0.011226 0.004987 Ang= 1.90 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045440960 A.U. after 15 cycles NFock= 15 Conv=0.81D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000185753 0.000237504 -0.000440235 2 6 -0.000195260 0.000095944 0.000194387 3 1 -0.000359352 0.000346226 0.000424614 4 1 -0.000229266 -0.000433532 -0.000067974 5 6 0.000138861 -0.000650531 -0.001333323 6 6 -0.000250183 0.000291274 -0.000259664 7 1 -0.000420838 0.000257682 0.000313895 8 1 -0.000077681 0.000507942 -0.000486120 9 6 -0.000085861 -0.000319149 0.000501614 10 1 0.000234787 -0.000338738 0.000657894 11 1 0.000248391 0.000468812 0.000148782 12 6 -0.000652045 -0.000017662 -0.000725215 13 1 -0.000080331 0.000094724 -0.000377328 14 1 0.000691015 0.000025475 0.000123661 15 6 -0.000188986 0.000305096 0.000425050 16 1 -0.000137608 0.000052530 0.000541788 17 1 0.001114610 -0.000091250 0.000090362 18 1 -0.000137591 -0.000555872 -0.000040078 19 8 -0.003131561 0.000376906 -0.000190516 20 1 0.000453350 -0.000064704 -0.001026547 21 8 0.001643224 0.000489836 -0.000731917 22 8 0.001608077 -0.001078513 0.002256871 ------------------------------------------------------------------- Cartesian Forces: Max 0.003131561 RMS 0.000706802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007812887 RMS 0.001537289 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 3.44D-04 DEPred=-2.96D-04 R=-1.16D+00 Trust test=-1.16D+00 RLast= 2.61D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68424. Iteration 1 RMS(Cart)= 0.05056313 RMS(Int)= 0.00057677 Iteration 2 RMS(Cart)= 0.00094649 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05850 0.00051 -0.00054 0.00000 -0.00054 2.05796 R2 2.05848 0.00064 -0.00033 0.00000 -0.00033 2.05815 R3 2.05684 0.00049 -0.00053 0.00000 -0.00053 2.05631 R4 2.87698 0.00095 -0.00368 0.00000 -0.00368 2.87330 R5 2.90669 0.00177 -0.00486 0.00000 -0.00486 2.90184 R6 2.88188 0.00104 -0.00382 0.00000 -0.00382 2.87806 R7 2.69288 -0.00014 -0.00128 0.00000 -0.00128 2.69160 R8 2.06324 0.00056 -0.00038 0.00000 -0.00038 2.06286 R9 2.06423 0.00069 -0.00055 0.00000 -0.00055 2.06368 R10 2.88645 0.00393 -0.00163 0.00000 -0.00163 2.88482 R11 2.06103 0.00077 -0.00017 0.00000 -0.00017 2.06086 R12 2.06242 0.00053 -0.00048 0.00000 -0.00048 2.06194 R13 2.86292 0.00187 -0.00295 0.00000 -0.00295 2.85996 R14 2.05696 0.00039 -0.00070 0.00000 -0.00070 2.05625 R15 2.05437 0.00067 -0.00088 0.00000 -0.00088 2.05349 R16 2.74494 0.00062 0.00018 0.00000 0.00018 2.74512 R17 2.06025 0.00052 -0.00034 0.00000 -0.00034 2.05992 R18 2.05870 0.00110 -0.00006 0.00000 -0.00006 2.05865 R19 2.05727 0.00055 -0.00049 0.00000 -0.00049 2.05677 R20 1.81106 0.00021 -0.00065 0.00000 -0.00065 1.81042 R21 2.45551 0.00296 0.00219 0.00000 0.00219 2.45771 A1 1.89718 -0.00012 0.00096 0.00000 0.00096 1.89813 A2 1.88950 -0.00008 0.00096 0.00000 0.00096 1.89046 A3 1.92408 0.00017 -0.00059 0.00000 -0.00059 1.92349 A4 1.89835 -0.00003 0.00094 0.00000 0.00094 1.89929 A5 1.93694 0.00010 -0.00097 0.00000 -0.00097 1.93597 A6 1.91690 -0.00004 -0.00122 0.00000 -0.00122 1.91569 A7 1.89240 -0.00009 0.00004 0.00000 0.00004 1.89243 A8 1.92159 0.00073 0.00191 0.00000 0.00191 1.92351 A9 1.83316 -0.00140 -0.00216 0.00000 -0.00216 1.83100 A10 1.95727 -0.00106 -0.00186 0.00000 -0.00186 1.95541 A11 1.93349 0.00115 0.00119 0.00000 0.00119 1.93469 A12 1.92169 0.00066 0.00089 0.00000 0.00089 1.92258 A13 1.87816 -0.00154 -0.00156 0.00000 -0.00156 1.87660 A14 1.86783 -0.00245 0.00124 0.00000 0.00124 1.86908 A15 2.07615 0.00658 -0.00050 0.00000 -0.00050 2.07566 A16 1.85918 0.00086 0.00131 0.00000 0.00131 1.86049 A17 1.87296 -0.00322 -0.00402 0.00000 -0.00401 1.86895 A18 1.89886 -0.00063 0.00368 0.00000 0.00368 1.90254 A19 1.94920 -0.00121 0.00049 0.00000 0.00049 1.94969 A20 1.87737 -0.00319 -0.00297 0.00000 -0.00297 1.87440 A21 2.03841 0.00781 0.00328 0.00000 0.00328 2.04170 A22 1.84613 0.00109 0.00135 0.00000 0.00135 1.84748 A23 1.89101 -0.00325 -0.00133 0.00000 -0.00133 1.88968 A24 1.84955 -0.00180 -0.00106 0.00000 -0.00106 1.84849 A25 1.95711 -0.00013 0.00376 0.00000 0.00376 1.96087 A26 1.94749 -0.00056 -0.00141 0.00000 -0.00140 1.94609 A27 1.96382 0.00205 -0.00256 0.00000 -0.00255 1.96127 A28 1.92595 0.00017 0.00265 0.00000 0.00266 1.92860 A29 1.80857 0.00058 0.00084 0.00000 0.00084 1.80940 A30 1.85367 -0.00212 -0.00349 0.00000 -0.00348 1.85019 A31 1.93401 0.00034 -0.00050 0.00000 -0.00050 1.93351 A32 1.95039 -0.00038 -0.00240 0.00000 -0.00240 1.94799 A33 1.91428 0.00018 -0.00055 0.00000 -0.00055 1.91372 A34 1.88555 -0.00003 0.00113 0.00000 0.00113 1.88668 A35 1.89382 -0.00014 0.00110 0.00000 0.00110 1.89492 A36 1.88417 0.00003 0.00138 0.00000 0.00138 1.88555 A37 1.90385 0.00186 -0.00586 0.00000 -0.00586 1.89800 A38 1.95514 -0.00050 -0.00847 0.00000 -0.00847 1.94667 D1 1.00511 0.00055 0.00459 0.00000 0.00459 1.00970 D2 -3.13092 -0.00036 0.00352 0.00000 0.00352 -3.12740 D3 -1.06258 -0.00001 0.00432 0.00000 0.00432 -1.05826 D4 -1.09781 0.00052 0.00441 0.00000 0.00441 -1.09340 D5 1.04934 -0.00039 0.00334 0.00000 0.00334 1.05268 D6 3.11769 -0.00003 0.00414 0.00000 0.00414 3.12182 D7 3.08570 0.00053 0.00465 0.00000 0.00465 3.09035 D8 -1.05033 -0.00038 0.00358 0.00000 0.00358 -1.04675 D9 1.01801 -0.00003 0.00438 0.00000 0.00438 1.02239 D10 0.96641 -0.00078 -0.04979 0.00000 -0.04979 0.91662 D11 -1.02598 0.00015 -0.05116 0.00000 -0.05116 -1.07714 D12 3.09869 -0.00170 -0.05688 0.00000 -0.05688 3.04181 D13 -1.15902 -0.00096 -0.05102 0.00000 -0.05102 -1.21005 D14 3.13177 -0.00002 -0.05239 0.00000 -0.05239 3.07938 D15 0.97326 -0.00188 -0.05811 0.00000 -0.05811 0.91514 D16 2.96937 -0.00189 -0.05171 0.00000 -0.05171 2.91766 D17 0.97698 -0.00095 -0.05308 0.00000 -0.05308 0.92390 D18 -1.18153 -0.00281 -0.05880 0.00000 -0.05880 -1.24034 D19 -1.14041 -0.00022 0.00701 0.00000 0.00701 -1.13341 D20 3.03888 -0.00016 0.00754 0.00000 0.00753 3.04642 D21 0.95006 -0.00007 0.00770 0.00000 0.00770 0.95776 D22 0.96824 -0.00054 0.00713 0.00000 0.00713 0.97537 D23 -1.13565 -0.00047 0.00766 0.00000 0.00766 -1.12799 D24 3.05871 -0.00038 0.00782 0.00000 0.00782 3.06653 D25 3.12964 0.00067 0.00800 0.00000 0.00800 3.13764 D26 1.02575 0.00074 0.00853 0.00000 0.00853 1.03428 D27 -1.06307 0.00083 0.00870 0.00000 0.00870 -1.05438 D28 -2.88851 -0.00047 -0.01238 0.00000 -0.01238 -2.90089 D29 1.35491 -0.00015 -0.01180 0.00000 -0.01180 1.34311 D30 -0.82023 -0.00007 -0.01089 0.00000 -0.01089 -0.83112 D31 -0.99401 -0.00076 -0.01043 0.00000 -0.01043 -1.00444 D32 -3.01231 0.00048 -0.01057 0.00000 -0.01057 -3.02288 D33 1.19580 0.00021 -0.00907 0.00000 -0.00907 1.18673 D34 1.14086 -0.00085 -0.01628 0.00000 -0.01628 1.12458 D35 -0.87744 0.00039 -0.01642 0.00000 -0.01642 -0.89386 D36 -2.95251 0.00011 -0.01492 0.00000 -0.01492 -2.96743 D37 -3.13722 -0.00185 -0.01501 0.00000 -0.01500 3.13096 D38 1.12766 -0.00061 -0.01514 0.00000 -0.01514 1.11252 D39 -0.94741 -0.00088 -0.01364 0.00000 -0.01364 -0.96105 D40 0.67799 -0.00100 -0.01908 0.00000 -0.01908 0.65891 D41 2.84875 -0.00131 -0.01378 0.00000 -0.01378 2.83497 D42 -1.35276 -0.00300 -0.02094 0.00000 -0.02095 -1.37370 D43 2.89666 0.00069 -0.01695 0.00000 -0.01695 2.87971 D44 -1.21576 0.00039 -0.01166 0.00000 -0.01166 -1.22742 D45 0.86592 -0.00130 -0.01882 0.00000 -0.01882 0.84709 D46 -1.41201 -0.00040 -0.01651 0.00000 -0.01651 -1.42852 D47 0.75875 -0.00071 -0.01122 0.00000 -0.01122 0.74753 D48 2.84043 -0.00240 -0.01838 0.00000 -0.01838 2.82205 D49 -1.28256 0.00060 -0.00682 0.00000 -0.00681 -1.28938 D50 2.88278 -0.00071 -0.01052 0.00000 -0.01052 2.87227 D51 0.85298 -0.00028 -0.01242 0.00000 -0.01242 0.84056 Item Value Threshold Converged? Maximum Force 0.007813 0.000450 NO RMS Force 0.001537 0.000300 NO Maximum Displacement 0.209322 0.001800 NO RMS Displacement 0.050564 0.001200 NO Predicted change in Energy=-1.030689D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.975387 0.760086 -1.138639 2 6 0 -2.829961 0.097903 -0.286381 3 1 0 -3.314436 0.536780 0.584747 4 1 0 -3.304899 -0.855459 -0.509124 5 6 0 -1.345762 -0.113914 -0.033091 6 6 0 -0.693535 1.255816 0.204530 7 1 0 -1.264192 1.760334 0.986481 8 1 0 -0.831281 1.839520 -0.708099 9 6 0 0.775963 1.312814 0.614141 10 1 0 0.961485 0.750857 1.530171 11 1 0 1.008802 2.352416 0.849894 12 6 0 1.794187 0.883851 -0.420109 13 1 0 1.520558 1.198069 -1.425298 14 1 0 2.790479 1.237512 -0.168791 15 6 0 -1.142493 -1.055920 1.146250 16 1 0 -1.513931 -0.607618 2.067821 17 1 0 -0.090250 -1.299457 1.288524 18 1 0 -1.682442 -1.984415 0.970284 19 8 0 -0.851468 -0.710243 -1.228414 20 1 0 0.022192 -1.064233 -1.057432 21 8 0 1.897446 -0.561091 -0.528240 22 8 0 2.524553 -1.072445 0.489955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089026 0.000000 3 H 1.770559 1.089125 0.000000 4 H 1.764895 1.088154 1.770585 0.000000 5 C 2.154482 1.520483 2.163517 2.148189 0.000000 6 C 2.693827 2.479127 2.744213 3.433075 1.535586 7 H 2.905997 2.614476 2.421152 3.639188 2.135178 8 H 2.438798 2.684361 3.087822 3.663508 2.129843 9 C 4.177364 3.910196 4.163467 4.755688 2.637457 10 H 4.756216 4.254559 4.384423 4.994098 2.918048 11 H 4.729011 4.594568 4.696512 5.544855 3.522275 12 C 4.824981 4.692371 5.218068 5.388303 3.317318 13 H 4.526315 4.629742 5.277760 5.323663 3.446059 14 H 5.866323 5.736016 6.191028 6.453680 4.353533 15 C 3.446461 2.496254 2.751239 2.730649 1.523003 16 H 3.779928 2.787824 2.598264 3.147957 2.164684 17 H 4.296144 3.455280 3.776565 3.709803 2.174509 18 H 3.694800 2.689248 3.027947 2.468918 2.149160 19 O 2.584755 2.335586 3.302852 2.560818 1.424336 20 H 3.510017 3.174879 4.048837 3.378427 1.955423 21 O 5.085529 4.779241 5.441303 5.210702 3.311123 22 O 6.021613 5.535633 6.057424 5.918425 4.021404 6 7 8 9 10 6 C 0.000000 7 H 1.091620 0.000000 8 H 1.092052 1.750795 0.000000 9 C 1.526582 2.121590 2.146851 0.000000 10 H 2.179770 2.503654 3.067417 1.090561 0.000000 11 H 2.125318 2.352811 2.465017 1.091131 1.740691 12 C 2.591774 3.478563 2.808794 1.513427 2.124775 13 H 2.749887 3.726614 2.541058 2.174143 3.040946 14 H 3.504005 4.248335 3.710850 2.162620 2.543329 15 C 2.536242 2.823406 3.452395 3.094272 2.799744 16 H 2.759943 2.615122 3.763008 3.323381 2.874406 17 H 2.840495 3.291154 3.793258 2.833563 2.316966 18 H 3.473242 3.768068 4.261915 4.128233 3.845197 19 O 2.437963 3.343629 2.602389 3.183756 3.609904 20 H 2.736319 3.716254 3.046675 3.002113 3.297350 21 O 3.248274 4.204682 3.638851 2.464605 2.614246 22 O 3.982255 4.756654 4.601792 2.960144 2.617185 11 12 13 14 15 11 H 0.000000 12 C 2.094379 0.000000 13 H 2.602098 1.088123 0.000000 14 H 2.335617 1.086661 1.786915 0.000000 15 C 4.041368 3.852309 4.334186 4.738927 0.000000 16 H 4.075455 4.399764 4.966942 5.189883 1.090062 17 H 3.838814 3.352218 4.024570 4.105920 1.089389 18 H 5.105428 4.716682 5.111382 5.628972 1.088398 19 O 4.142446 3.192803 3.050725 4.263840 2.417275 20 H 4.035441 2.709461 2.738327 3.708250 2.492544 21 O 3.343272 1.452657 2.010324 2.040020 3.505710 22 O 3.762543 2.277881 3.135512 2.416726 3.725349 16 17 18 19 20 16 H 0.000000 17 H 1.764317 0.000000 18 H 1.768771 1.762248 0.000000 19 O 3.363712 2.694737 2.673632 0.000000 20 H 3.512176 2.360399 2.804309 0.958032 0.000000 21 O 4.287096 2.792266 4.133645 2.840603 2.012405 22 O 4.360628 2.743436 4.331421 3.805457 2.942156 21 22 21 O 0.000000 22 O 1.300564 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.982219 0.756570 -1.100644 2 6 0 -2.823368 0.086089 -0.257317 3 1 0 -3.298964 0.513549 0.624318 4 1 0 -3.296833 -0.867005 -0.484302 5 6 0 -1.335236 -0.121679 -0.024579 6 6 0 -0.686142 1.248399 0.219521 7 1 0 -1.249302 1.742049 1.013747 8 1 0 -0.837715 1.841078 -0.685098 9 6 0 0.788041 1.307712 0.611593 10 1 0 0.987333 0.736959 1.519254 11 1 0 1.019209 2.345809 0.855483 12 6 0 1.795281 0.894299 -0.439607 13 1 0 1.507874 1.217873 -1.437960 14 1 0 2.793039 1.249787 -0.196833 15 6 0 -1.113278 -1.075156 1.142107 16 1 0 -1.475264 -0.638293 2.072887 17 1 0 -0.058298 -1.315423 1.268825 18 1 0 -1.651279 -2.004172 0.962957 19 8 0 -0.853138 -0.703114 -1.232157 20 1 0 0.024114 -1.054937 -1.075709 21 8 0 1.903537 -0.548939 -0.564330 22 8 0 2.545416 -1.068175 0.440584 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6465235 1.0536922 0.9623056 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.0756406541 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.0597209234 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 Lowest energy guess from the checkpoint file: "25-mhhp-r032-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003372 0.003510 0.001540 Ang= 0.59 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.007750 -0.007720 -0.003449 Ang= -1.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045873094 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000340016 0.000413310 -0.000546052 2 6 -0.000867632 0.000005301 0.000172770 3 1 -0.000535760 0.000268567 0.000409053 4 1 -0.000532154 -0.000497328 -0.000212221 5 6 -0.000551785 -0.000226307 -0.000991086 6 6 0.000069189 0.000812578 0.000356022 7 1 -0.000460619 0.000477271 0.000320998 8 1 -0.000145192 0.000580051 -0.000544830 9 6 -0.000118506 0.000873743 0.000376748 10 1 0.000178908 -0.000066666 0.000667559 11 1 0.000334948 0.000626629 0.000425231 12 6 -0.000078481 -0.000754852 -0.001132815 13 1 -0.000156882 0.000518032 -0.000600878 14 1 0.000875364 0.000463493 -0.000159695 15 6 -0.000013896 -0.000463777 0.000709536 16 1 -0.000108255 0.000041613 0.000710372 17 1 0.000553160 -0.000416646 0.000343501 18 1 -0.000267528 -0.000712749 0.000122375 19 8 -0.000557876 0.000280755 -0.000647500 20 1 0.001358178 -0.001075955 -0.000667029 21 8 0.000770299 0.000557673 0.000106263 22 8 0.000594534 -0.001704736 0.000781680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704736 RMS 0.000588723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003004759 RMS 0.000811930 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 Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00279 0.00323 0.00495 0.00728 Eigenvalues --- 0.01029 0.01587 0.03069 0.03431 0.04521 Eigenvalues --- 0.04715 0.04772 0.05221 0.05389 0.05448 Eigenvalues --- 0.05556 0.05643 0.05692 0.06426 0.06859 Eigenvalues --- 0.09061 0.09294 0.11747 0.12788 0.13392 Eigenvalues --- 0.13781 0.15235 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16031 0.16135 0.16977 Eigenvalues --- 0.21990 0.22972 0.23194 0.27637 0.28160 Eigenvalues --- 0.28897 0.29313 0.29877 0.33900 0.33920 Eigenvalues --- 0.33981 0.34106 0.34142 0.34254 0.34287 Eigenvalues --- 0.34337 0.34384 0.34417 0.34482 0.34949 Eigenvalues --- 0.35457 0.39777 0.52617 0.53674 0.58234 RFO step: Lambda=-2.57066970D-04 EMin= 2.56529432D-03 Quartic linear search produced a step of -0.00131. Iteration 1 RMS(Cart)= 0.01792106 RMS(Int)= 0.00013447 Iteration 2 RMS(Cart)= 0.00019427 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05796 0.00073 0.00000 0.00155 0.00155 2.05951 R2 2.05815 0.00067 0.00000 0.00127 0.00127 2.05942 R3 2.05631 0.00071 0.00000 0.00151 0.00151 2.05782 R4 2.87330 0.00228 0.00000 0.00768 0.00768 2.88098 R5 2.90184 0.00300 0.00000 0.01006 0.01005 2.91189 R6 2.87806 0.00244 0.00000 0.00803 0.00803 2.88609 R7 2.69160 0.00171 0.00000 0.00305 0.00305 2.69466 R8 2.06286 0.00069 0.00000 0.00134 0.00134 2.06420 R9 2.06368 0.00078 0.00000 0.00169 0.00169 2.06537 R10 2.88482 0.00246 0.00000 0.00585 0.00585 2.89067 R11 2.06086 0.00063 0.00000 0.00106 0.00106 2.06192 R12 2.06194 0.00076 0.00000 0.00152 0.00152 2.06346 R13 2.85996 0.00230 0.00000 0.00664 0.00664 2.86660 R14 2.05625 0.00074 0.00000 0.00172 0.00172 2.05798 R15 2.05349 0.00092 0.00000 0.00222 0.00222 2.05572 R16 2.74512 0.00118 0.00000 0.00107 0.00107 2.74619 R17 2.05992 0.00065 0.00000 0.00122 0.00122 2.06114 R18 2.05865 0.00067 0.00000 0.00123 0.00123 2.05987 R19 2.05677 0.00072 0.00000 0.00149 0.00149 2.05827 R20 1.81042 0.00152 0.00000 0.00193 0.00193 1.81235 R21 2.45771 0.00157 0.00000 -0.00155 -0.00155 2.45616 A1 1.89813 -0.00026 0.00000 -0.00186 -0.00186 1.89628 A2 1.89046 -0.00027 0.00000 -0.00193 -0.00193 1.88853 A3 1.92349 0.00023 0.00000 0.00133 0.00133 1.92482 A4 1.89929 -0.00026 0.00000 -0.00173 -0.00173 1.89756 A5 1.93597 0.00028 0.00000 0.00195 0.00195 1.93791 A6 1.91569 0.00026 0.00000 0.00207 0.00207 1.91776 A7 1.89243 -0.00009 0.00000 -0.00061 -0.00061 1.89183 A8 1.92351 -0.00017 0.00000 -0.00265 -0.00265 1.92086 A9 1.83100 -0.00006 0.00000 0.00146 0.00146 1.83246 A10 1.95541 0.00018 0.00000 0.00212 0.00212 1.95752 A11 1.93469 0.00006 0.00000 -0.00051 -0.00051 1.93418 A12 1.92258 0.00007 0.00000 0.00007 0.00007 1.92265 A13 1.87660 -0.00057 0.00000 0.00077 0.00075 1.87735 A14 1.86908 -0.00065 0.00000 -0.00208 -0.00208 1.86700 A15 2.07566 0.00214 0.00000 0.00522 0.00521 2.08087 A16 1.86049 0.00018 0.00000 -0.00332 -0.00332 1.85717 A17 1.86895 -0.00069 0.00000 0.00182 0.00180 1.87075 A18 1.90254 -0.00055 0.00000 -0.00324 -0.00323 1.89931 A19 1.94969 -0.00023 0.00000 0.00000 0.00000 1.94969 A20 1.87440 -0.00044 0.00000 0.00159 0.00159 1.87599 A21 2.04170 0.00139 0.00000 0.00070 0.00071 2.04240 A22 1.84748 0.00004 0.00000 -0.00375 -0.00375 1.84373 A23 1.88968 -0.00049 0.00000 0.00030 0.00030 1.88998 A24 1.84849 -0.00039 0.00000 0.00070 0.00070 1.84919 A25 1.96087 -0.00039 0.00000 -0.00446 -0.00446 1.95642 A26 1.94609 -0.00001 0.00000 0.00077 0.00076 1.94685 A27 1.96127 0.00100 0.00000 0.00494 0.00493 1.96620 A28 1.92860 -0.00009 0.00000 -0.00455 -0.00456 1.92404 A29 1.80940 0.00005 0.00000 0.00199 0.00200 1.81140 A30 1.85019 -0.00056 0.00000 0.00166 0.00165 1.85183 A31 1.93351 0.00028 0.00000 0.00161 0.00161 1.93511 A32 1.94799 0.00041 0.00000 0.00330 0.00329 1.95129 A33 1.91372 0.00023 0.00000 0.00138 0.00138 1.91510 A34 1.88668 -0.00035 0.00000 -0.00212 -0.00212 1.88456 A35 1.89492 -0.00027 0.00000 -0.00189 -0.00189 1.89303 A36 1.88555 -0.00035 0.00000 -0.00256 -0.00256 1.88299 A37 1.89800 0.00190 0.00000 0.01252 0.01251 1.91051 A38 1.94667 0.00292 -0.00001 0.01465 0.01464 1.96132 D1 1.00970 -0.00002 0.00000 -0.00477 -0.00477 1.00493 D2 -3.12740 0.00004 0.00000 -0.00422 -0.00422 -3.13162 D3 -1.05826 -0.00001 0.00000 -0.00465 -0.00465 -1.06291 D4 -1.09340 -0.00002 0.00000 -0.00459 -0.00459 -1.09799 D5 1.05268 0.00003 0.00000 -0.00404 -0.00404 1.04864 D6 3.12182 -0.00001 0.00000 -0.00447 -0.00447 3.11735 D7 3.09035 -0.00005 0.00000 -0.00504 -0.00504 3.08532 D8 -1.04675 0.00001 0.00000 -0.00449 -0.00449 -1.05124 D9 1.02239 -0.00004 0.00000 -0.00492 -0.00492 1.01747 D10 0.91662 -0.00031 -0.00003 -0.00741 -0.00744 0.90918 D11 -1.07714 0.00007 -0.00003 -0.00294 -0.00297 -1.08011 D12 3.04181 -0.00020 -0.00003 -0.00059 -0.00062 3.04119 D13 -1.21005 -0.00015 -0.00003 -0.00503 -0.00506 -1.21511 D14 3.07938 0.00024 -0.00003 -0.00056 -0.00059 3.07879 D15 0.91514 -0.00004 -0.00004 0.00179 0.00176 0.91690 D16 2.91766 -0.00041 -0.00003 -0.00628 -0.00631 2.91134 D17 0.92390 -0.00002 -0.00003 -0.00181 -0.00184 0.92206 D18 -1.24034 -0.00030 -0.00004 0.00054 0.00051 -1.23983 D19 -1.13341 -0.00001 0.00000 -0.01027 -0.01026 -1.14367 D20 3.04642 -0.00005 0.00000 -0.01090 -0.01090 3.03552 D21 0.95776 -0.00003 0.00000 -0.01071 -0.01071 0.94705 D22 0.97537 -0.00013 0.00000 -0.01145 -0.01144 0.96393 D23 -1.12799 -0.00016 0.00000 -0.01208 -0.01208 -1.14007 D24 3.06653 -0.00014 0.00000 -0.01189 -0.01189 3.05464 D25 3.13764 0.00012 0.00000 -0.01054 -0.01053 3.12711 D26 1.03428 0.00009 0.00001 -0.01118 -0.01117 1.02311 D27 -1.05438 0.00011 0.00001 -0.01099 -0.01098 -1.06536 D28 -2.90089 0.00015 -0.00001 0.01511 0.01511 -2.88578 D29 1.34311 0.00027 -0.00001 0.01526 0.01525 1.35836 D30 -0.83112 -0.00006 -0.00001 0.01285 0.01284 -0.81828 D31 -1.00444 -0.00022 -0.00001 -0.02754 -0.02755 -1.03200 D32 -3.02288 0.00012 -0.00001 -0.02397 -0.02398 -3.04686 D33 1.18673 0.00007 -0.00001 -0.02652 -0.02653 1.16020 D34 1.12458 -0.00006 -0.00001 -0.02128 -0.02129 1.10329 D35 -0.89386 0.00028 -0.00001 -0.01771 -0.01772 -0.91158 D36 -2.96743 0.00023 -0.00001 -0.02026 -0.02027 -2.98770 D37 3.13096 -0.00049 -0.00001 -0.02584 -0.02584 3.10512 D38 1.11252 -0.00015 -0.00001 -0.02226 -0.02227 1.09025 D39 -0.96105 -0.00020 -0.00001 -0.02481 -0.02482 -0.98587 D40 0.65891 0.00001 -0.00001 -0.00326 -0.00328 0.65564 D41 2.83497 -0.00041 -0.00001 -0.01209 -0.01210 2.82287 D42 -1.37370 -0.00045 -0.00001 -0.00610 -0.00611 -1.37981 D43 2.87971 0.00037 -0.00001 -0.00243 -0.00245 2.87726 D44 -1.22742 -0.00005 -0.00001 -0.01126 -0.01127 -1.23869 D45 0.84709 -0.00009 -0.00001 -0.00527 -0.00528 0.84181 D46 -1.42852 0.00001 -0.00001 -0.00626 -0.00627 -1.43479 D47 0.74753 -0.00042 -0.00001 -0.01509 -0.01509 0.73244 D48 2.82205 -0.00046 -0.00001 -0.00910 -0.00910 2.81295 D49 -1.28938 -0.00002 0.00000 0.01332 0.01331 -1.27607 D50 2.87227 -0.00011 -0.00001 0.01478 0.01477 2.88704 D51 0.84056 0.00020 -0.00001 0.01832 0.01832 0.85888 Item Value Threshold Converged? Maximum Force 0.003005 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 0.073842 0.001800 NO RMS Displacement 0.017978 0.001200 NO Predicted change in Energy=-1.297481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.988652 0.771935 -1.126513 2 6 0 -2.836575 0.099476 -0.282455 3 1 0 -3.320370 0.527183 0.595420 4 1 0 -3.312681 -0.851801 -0.515282 5 6 0 -1.346871 -0.112642 -0.037432 6 6 0 -0.693961 1.261387 0.207813 7 1 0 -1.266271 1.763172 0.991302 8 1 0 -0.835872 1.849099 -0.702676 9 6 0 0.779773 1.326419 0.612528 10 1 0 0.967947 0.783366 1.540014 11 1 0 1.014567 2.370424 0.829892 12 6 0 1.797928 0.875944 -0.417784 13 1 0 1.515949 1.169515 -1.427882 14 1 0 2.794015 1.244778 -0.182913 15 6 0 -1.139863 -1.066625 1.137115 16 1 0 -1.498933 -0.622588 2.066387 17 1 0 -0.088668 -1.322278 1.270579 18 1 0 -1.689185 -1.990605 0.961507 19 8 0 -0.855182 -0.700008 -1.240169 20 1 0 0.015699 -1.069497 -1.082586 21 8 0 1.912004 -0.570641 -0.496714 22 8 0 2.530831 -1.074854 0.529031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089846 0.000000 3 H 1.770591 1.089796 0.000000 4 H 1.764970 1.088951 1.770682 0.000000 5 C 2.159634 1.524548 2.169003 2.153858 0.000000 6 C 2.699184 2.486200 2.754508 3.441820 1.540906 7 H 2.904185 2.618434 2.429756 3.646323 2.140903 8 H 2.444255 2.690832 3.099233 3.669409 2.133564 9 C 4.187212 3.922290 4.177349 4.771245 2.648766 10 H 4.771287 4.273580 4.398585 5.022130 2.941012 11 H 4.733757 4.607148 4.716375 5.560333 3.534722 12 C 4.839883 4.701046 5.229263 5.395640 3.318393 13 H 4.532143 4.626169 5.281696 5.313588 3.431182 14 H 5.878197 5.746752 6.205356 6.465126 4.360125 15 C 3.452874 2.500760 2.754681 2.738193 1.527252 16 H 3.789270 2.797806 2.608323 3.163421 2.170074 17 H 4.306006 3.461834 3.784210 3.715496 2.181098 18 H 3.698658 2.689309 3.022258 2.472553 2.154484 19 O 2.594462 2.341433 3.309462 2.566672 1.425950 20 H 3.524050 3.184677 4.061335 3.383391 1.965837 21 O 5.120116 4.800413 5.456712 5.232277 3.322795 22 O 6.051128 5.553972 6.066917 5.940284 4.035258 6 7 8 9 10 6 C 0.000000 7 H 1.092328 0.000000 8 H 1.092948 1.749911 0.000000 9 C 1.529679 2.126151 2.147852 0.000000 10 H 2.182935 2.500566 3.069074 1.091121 0.000000 11 H 2.129792 2.365804 2.458591 1.091935 1.739310 12 C 2.597970 3.487407 2.822251 1.516941 2.128476 13 H 2.750934 3.734384 2.553198 2.174821 3.042667 14 H 3.509832 4.258337 3.716374 2.167155 2.552627 15 C 2.545991 2.836369 3.461025 3.112371 2.833312 16 H 2.766160 2.627126 3.770491 3.332392 2.887780 17 H 2.858527 3.314324 3.809158 2.864055 2.371237 18 H 3.483386 3.777642 4.270945 4.149721 3.884576 19 O 2.443300 3.348987 2.605230 3.195618 3.640552 20 H 2.757130 3.737442 3.063937 3.032760 3.349315 21 O 3.262474 4.214535 3.667204 2.472084 2.621611 22 O 3.995058 4.762989 4.626154 2.973093 2.630148 11 12 13 14 15 11 H 0.000000 12 C 2.098529 0.000000 13 H 2.605976 1.089034 0.000000 14 H 2.336512 1.087838 1.785795 0.000000 15 C 4.068078 3.849922 4.316580 4.749785 0.000000 16 H 4.099357 4.391582 4.950865 5.193824 1.090709 17 H 3.879095 3.352907 4.008181 4.124594 1.090038 18 H 5.132852 4.720116 5.095921 5.645926 1.089188 19 O 4.148334 3.193577 3.025328 4.268094 2.422175 20 H 4.060587 2.720853 2.717195 3.726167 2.502480 21 O 3.348902 1.453221 2.012977 2.042587 3.497040 22 O 3.776178 2.288933 3.145899 2.440661 3.720729 16 17 18 19 20 16 H 0.000000 17 H 1.764008 0.000000 18 H 1.768735 1.761772 0.000000 19 O 3.369528 2.697892 2.684879 0.000000 20 H 3.522764 2.369004 2.816626 0.959055 0.000000 21 O 4.266928 2.773259 4.136576 2.868236 2.046479 22 O 4.336705 2.733658 4.339835 3.838706 2.987177 21 22 21 O 0.000000 22 O 1.299742 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 -3.006870 0.774312 -1.062260 2 6 0 -2.833809 0.084517 -0.236429 3 1 0 -3.302793 0.489542 0.660044 4 1 0 -3.308396 -0.864622 -0.480799 5 6 0 -1.338220 -0.122826 -0.025548 6 6 0 -0.689305 1.249879 0.237096 7 1 0 -1.249126 1.730435 1.042606 8 1 0 -0.852982 1.856478 -0.657210 9 6 0 0.791729 1.315994 0.614040 10 1 0 1.001712 0.753984 1.525410 11 1 0 1.024160 2.356541 0.849757 12 6 0 1.792076 0.895180 -0.445833 13 1 0 1.488250 1.208955 -1.443446 14 1 0 2.790266 1.265512 -0.222536 15 6 0 -1.101896 -1.100960 1.123323 16 1 0 -1.445266 -0.679893 2.069074 17 1 0 -0.046658 -1.352349 1.230371 18 1 0 -1.648720 -2.024562 0.938192 19 8 0 -0.866778 -0.680278 -1.250425 20 1 0 0.009386 -1.047225 -1.118232 21 8 0 1.913740 -0.548514 -0.558947 22 8 0 2.555987 -1.070934 0.443014 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6315540 1.0478440 0.9561249 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 508.7891800641 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 = 508.7732744862 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r032-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004769 -0.001565 -0.000724 Ang= -0.58 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045949628 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000030653 0.000138880 -0.000178805 2 6 0.000400102 -0.000014208 -0.000199311 3 1 0.000054074 0.000097871 0.000236341 4 1 0.000052775 -0.000206478 -0.000028760 5 6 0.000360891 -0.000306980 0.000424403 6 6 0.000013747 -0.000186348 -0.000394563 7 1 -0.000019917 0.000024989 0.000234398 8 1 -0.000118330 0.000037123 -0.000251052 9 6 -0.000195859 -0.000532322 0.000201238 10 1 -0.000000477 -0.000420036 0.000270900 11 1 -0.000042933 0.000196980 -0.000022606 12 6 0.000154809 0.000236657 0.000535686 13 1 0.000055735 -0.000384829 -0.000193009 14 1 0.000245794 0.000118063 0.000167622 15 6 0.000035564 0.000360834 -0.000075463 16 1 -0.000117753 0.000126272 0.000159411 17 1 0.000326633 0.000194313 -0.000025813 18 1 -0.000150530 -0.000176935 -0.000085815 19 8 -0.000651376 0.000557666 -0.000561916 20 1 0.000248072 -0.000168458 0.000641236 21 8 -0.001294372 -0.000007518 -0.002129960 22 8 0.000674004 0.000314464 0.001275841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002129960 RMS 0.000439550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002093903 RMS 0.000334031 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 3 2 5 4 6 7 DE= -7.65D-05 DEPred=-1.30D-04 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 9.71D-02 DXNew= 2.1213D-01 2.9128D-01 Trust test= 5.90D-01 RLast= 9.71D-02 DXMaxT set to 2.12D-01 ITU= 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00270 0.00291 0.00324 0.00494 0.00733 Eigenvalues --- 0.01007 0.01643 0.03031 0.03487 0.04535 Eigenvalues --- 0.04735 0.04742 0.05295 0.05377 0.05425 Eigenvalues --- 0.05538 0.05620 0.05674 0.06449 0.06866 Eigenvalues --- 0.09078 0.09350 0.11804 0.12812 0.13393 Eigenvalues --- 0.13965 0.15954 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16030 0.16128 0.16507 0.16925 Eigenvalues --- 0.21889 0.22894 0.25903 0.28127 0.28172 Eigenvalues --- 0.28907 0.29431 0.29897 0.33715 0.33907 Eigenvalues --- 0.33924 0.34028 0.34134 0.34224 0.34259 Eigenvalues --- 0.34311 0.34370 0.34399 0.34412 0.34526 Eigenvalues --- 0.36257 0.40701 0.52103 0.55029 0.61964 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.28390609D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71078 0.28922 Iteration 1 RMS(Cart)= 0.01131127 RMS(Int)= 0.00005299 Iteration 2 RMS(Cart)= 0.00009217 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05951 0.00023 -0.00045 0.00122 0.00077 2.06028 R2 2.05942 0.00020 -0.00037 0.00112 0.00076 2.06017 R3 2.05782 0.00016 -0.00044 0.00107 0.00063 2.05845 R4 2.88098 -0.00044 -0.00222 0.00176 -0.00046 2.88052 R5 2.91189 -0.00081 -0.00291 0.00128 -0.00163 2.91026 R6 2.88609 -0.00033 -0.00232 0.00204 -0.00029 2.88580 R7 2.69466 -0.00037 -0.00088 0.00106 0.00018 2.69483 R8 2.06420 0.00019 -0.00039 0.00114 0.00075 2.06495 R9 2.06537 0.00024 -0.00049 0.00132 0.00083 2.06620 R10 2.89067 -0.00038 -0.00169 0.00161 -0.00008 2.89059 R11 2.06192 0.00044 -0.00031 0.00155 0.00124 2.06316 R12 2.06346 0.00017 -0.00044 0.00120 0.00076 2.06422 R13 2.86660 0.00004 -0.00192 0.00244 0.00052 2.86712 R14 2.05798 0.00006 -0.00050 0.00089 0.00040 2.05837 R15 2.05572 0.00030 -0.00064 0.00153 0.00089 2.05660 R16 2.74619 -0.00031 -0.00031 0.00085 0.00054 2.74673 R17 2.06114 0.00023 -0.00035 0.00115 0.00079 2.06193 R18 2.05987 0.00027 -0.00035 0.00138 0.00102 2.06090 R19 2.05827 0.00024 -0.00043 0.00124 0.00081 2.05907 R20 1.81235 0.00040 -0.00056 0.00163 0.00108 1.81343 R21 2.45616 0.00121 0.00045 0.00267 0.00312 2.45928 A1 1.89628 0.00008 0.00054 -0.00017 0.00037 1.89665 A2 1.88853 0.00007 0.00056 -0.00027 0.00029 1.88883 A3 1.92482 0.00007 -0.00038 0.00082 0.00044 1.92526 A4 1.89756 0.00017 0.00050 0.00005 0.00055 1.89812 A5 1.93791 -0.00020 -0.00056 -0.00024 -0.00081 1.93711 A6 1.91776 -0.00017 -0.00060 -0.00021 -0.00080 1.91695 A7 1.89183 0.00017 0.00018 0.00072 0.00090 1.89273 A8 1.92086 0.00020 0.00077 0.00103 0.00180 1.92266 A9 1.83246 -0.00017 -0.00042 -0.00015 -0.00058 1.83188 A10 1.95752 -0.00040 -0.00061 -0.00189 -0.00250 1.95503 A11 1.93418 0.00004 0.00015 -0.00066 -0.00051 1.93367 A12 1.92265 0.00019 -0.00002 0.00108 0.00106 1.92371 A13 1.87735 0.00022 -0.00022 -0.00024 -0.00046 1.87690 A14 1.86700 0.00034 0.00060 0.00097 0.00157 1.86857 A15 2.08087 -0.00104 -0.00151 -0.00202 -0.00353 2.07734 A16 1.85717 -0.00010 0.00096 0.00022 0.00118 1.85835 A17 1.87075 0.00030 -0.00052 -0.00042 -0.00094 1.86981 A18 1.89931 0.00035 0.00093 0.00167 0.00260 1.90191 A19 1.94969 0.00003 0.00000 -0.00003 -0.00003 1.94965 A20 1.87599 0.00010 -0.00046 0.00000 -0.00046 1.87553 A21 2.04240 -0.00037 -0.00020 -0.00031 -0.00052 2.04189 A22 1.84373 0.00003 0.00108 0.00015 0.00123 1.84497 A23 1.88998 0.00021 -0.00009 0.00010 0.00001 1.89000 A24 1.84919 0.00005 -0.00020 0.00015 -0.00005 1.84914 A25 1.95642 0.00035 0.00129 0.00100 0.00229 1.95871 A26 1.94685 -0.00010 -0.00022 0.00014 -0.00007 1.94678 A27 1.96620 -0.00013 -0.00143 0.00013 -0.00130 1.96491 A28 1.92404 0.00001 0.00132 -0.00019 0.00113 1.92518 A29 1.81140 -0.00033 -0.00058 -0.00175 -0.00232 1.80907 A30 1.85183 0.00018 -0.00048 0.00051 0.00004 1.85187 A31 1.93511 -0.00004 -0.00047 0.00038 -0.00008 1.93503 A32 1.95129 -0.00028 -0.00095 -0.00069 -0.00164 1.94965 A33 1.91510 0.00000 -0.00040 0.00071 0.00031 1.91541 A34 1.88456 0.00011 0.00061 -0.00058 0.00003 1.88459 A35 1.89303 0.00004 0.00055 -0.00021 0.00034 1.89337 A36 1.88299 0.00019 0.00074 0.00038 0.00112 1.88411 A37 1.91051 -0.00100 -0.00362 -0.00030 -0.00392 1.90659 A38 1.96132 -0.00209 -0.00424 -0.00212 -0.00635 1.95496 D1 1.00493 0.00010 0.00138 0.00034 0.00172 1.00666 D2 -3.13162 -0.00016 0.00122 -0.00087 0.00035 -3.13127 D3 -1.06291 0.00006 0.00134 0.00084 0.00218 -1.06073 D4 -1.09799 0.00009 0.00133 0.00017 0.00150 -1.09650 D5 1.04864 -0.00017 0.00117 -0.00104 0.00013 1.04877 D6 3.11735 0.00005 0.00129 0.00066 0.00196 3.11931 D7 3.08532 0.00012 0.00146 0.00040 0.00185 3.08717 D8 -1.05124 -0.00014 0.00130 -0.00081 0.00048 -1.05075 D9 1.01747 0.00008 0.00142 0.00089 0.00231 1.01979 D10 0.90918 0.00024 0.00215 -0.00024 0.00191 0.91109 D11 -1.08011 0.00008 0.00086 -0.00085 0.00001 -1.08010 D12 3.04119 0.00007 0.00018 -0.00248 -0.00230 3.03889 D13 -1.21511 0.00013 0.00146 -0.00083 0.00064 -1.21447 D14 3.07879 -0.00003 0.00017 -0.00144 -0.00126 3.07753 D15 0.91690 -0.00003 -0.00051 -0.00306 -0.00357 0.91333 D16 2.91134 0.00015 0.00183 -0.00037 0.00145 2.91280 D17 0.92206 0.00000 0.00053 -0.00098 -0.00045 0.92161 D18 -1.23983 -0.00001 -0.00015 -0.00261 -0.00275 -1.24258 D19 -1.14367 -0.00002 0.00297 0.00712 0.01009 -1.13357 D20 3.03552 0.00007 0.00315 0.00807 0.01122 3.04674 D21 0.94705 0.00001 0.00310 0.00756 0.01066 0.95771 D22 0.96393 0.00007 0.00331 0.00750 0.01081 0.97474 D23 -1.14007 0.00015 0.00349 0.00844 0.01194 -1.12813 D24 3.05464 0.00009 0.00344 0.00794 0.01138 3.06602 D25 3.12711 -0.00004 0.00305 0.00609 0.00914 3.13624 D26 1.02311 0.00005 0.00323 0.00704 0.01027 1.03338 D27 -1.06536 -0.00001 0.00318 0.00653 0.00970 -1.05566 D28 -2.88578 0.00008 -0.00437 0.00686 0.00249 -2.88329 D29 1.35836 -0.00004 -0.00441 0.00642 0.00201 1.36037 D30 -0.81828 0.00032 -0.00371 0.00854 0.00482 -0.81346 D31 -1.03200 0.00020 0.00797 0.01272 0.02069 -1.01131 D32 -3.04686 0.00009 0.00694 0.01256 0.01950 -3.02737 D33 1.16020 0.00020 0.00767 0.01257 0.02024 1.18044 D34 1.10329 0.00000 0.00616 0.01058 0.01674 1.12003 D35 -0.91158 -0.00011 0.00512 0.01042 0.01555 -0.89603 D36 -2.98770 0.00000 0.00586 0.01043 0.01629 -2.97141 D37 3.10512 0.00022 0.00747 0.01146 0.01893 3.12405 D38 1.09025 0.00011 0.00644 0.01130 0.01774 1.10799 D39 -0.98587 0.00021 0.00718 0.01130 0.01848 -0.96739 D40 0.65564 -0.00013 0.00095 -0.00524 -0.00429 0.65135 D41 2.82287 0.00007 0.00350 -0.00462 -0.00112 2.82174 D42 -1.37981 0.00014 0.00177 -0.00378 -0.00201 -1.38182 D43 2.87726 -0.00021 0.00071 -0.00545 -0.00474 2.87252 D44 -1.23869 -0.00001 0.00326 -0.00483 -0.00157 -1.24026 D45 0.84181 0.00006 0.00153 -0.00399 -0.00246 0.83935 D46 -1.43479 -0.00006 0.00181 -0.00516 -0.00334 -1.43814 D47 0.73244 0.00014 0.00437 -0.00454 -0.00018 0.73226 D48 2.81295 0.00021 0.00263 -0.00370 -0.00106 2.81188 D49 -1.27607 0.00007 -0.00385 0.00156 -0.00229 -1.27836 D50 2.88704 -0.00007 -0.00427 0.00139 -0.00288 2.88416 D51 0.85888 -0.00001 -0.00530 0.00216 -0.00314 0.85574 Item Value Threshold Converged? Maximum Force 0.002094 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.044591 0.001800 NO RMS Displacement 0.011301 0.001200 NO Predicted change in Energy=-3.076942D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.986965 0.766988 -1.133984 2 6 0 -2.837025 0.099280 -0.285259 3 1 0 -3.321366 0.533028 0.589844 4 1 0 -3.313486 -0.853422 -0.513049 5 6 0 -1.348362 -0.113496 -0.036027 6 6 0 -0.693475 1.259443 0.204588 7 1 0 -1.265743 1.764759 0.986392 8 1 0 -0.831447 1.845093 -0.708360 9 6 0 0.778935 1.317629 0.614964 10 1 0 0.964049 0.759770 1.535024 11 1 0 1.013287 2.358744 0.848123 12 6 0 1.799818 0.882111 -0.419476 13 1 0 1.520666 1.186445 -1.427397 14 1 0 2.795682 1.247825 -0.176743 15 6 0 -1.142391 -1.060650 1.144020 16 1 0 -1.511361 -0.615005 2.069127 17 1 0 -0.089198 -1.306015 1.285235 18 1 0 -1.683198 -1.990192 0.968697 19 8 0 -0.855319 -0.706234 -1.235684 20 1 0 0.014177 -1.077307 -1.070877 21 8 0 1.913863 -0.563640 -0.516846 22 8 0 2.534488 -1.073993 0.506870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090252 0.000000 3 H 1.771481 1.090197 0.000000 4 H 1.765759 1.089287 1.771631 0.000000 5 C 2.160042 1.524306 2.168514 2.153313 0.000000 6 C 2.700811 2.486108 2.753527 3.441461 1.540043 7 H 2.907602 2.619130 2.428991 3.646429 2.140095 8 H 2.447391 2.692437 3.099443 3.671600 2.134315 9 C 4.188559 3.920451 4.174769 4.767996 2.645240 10 H 4.768035 4.265892 4.394264 5.009420 2.928828 11 H 4.739668 4.605935 4.710538 5.558037 3.531441 12 C 4.841184 4.704375 5.231358 5.400621 3.324049 13 H 4.536603 4.634207 5.285971 5.325985 3.443410 14 H 5.881031 5.749637 6.206196 6.469180 4.364183 15 C 3.454275 2.502011 2.755876 2.739064 1.527101 16 H 3.787774 2.794767 2.604299 3.157868 2.170197 17 H 4.306625 3.462927 3.783195 3.719503 2.180213 18 H 3.704473 2.696223 3.032122 2.479043 2.154896 19 O 2.593191 2.340794 3.309035 2.566409 1.426045 20 H 3.523103 3.182908 4.059189 3.381514 1.963761 21 O 5.115618 4.802503 5.462149 5.235377 3.328052 22 O 6.047152 5.554924 6.072925 5.940344 4.036559 6 7 8 9 10 6 C 0.000000 7 H 1.092727 0.000000 8 H 1.093388 1.751357 0.000000 9 C 1.529636 2.125698 2.150055 0.000000 10 H 2.183373 2.506585 3.071563 1.091779 0.000000 11 H 2.129704 2.359219 2.467696 1.092340 1.740970 12 C 2.597758 3.486143 2.816796 1.517216 2.129213 13 H 2.751568 3.731608 2.546226 2.176836 3.044308 14 H 3.509953 4.256205 3.714218 2.167705 2.554061 15 C 2.543007 2.832489 3.459962 3.102837 2.811387 16 H 2.767489 2.626008 3.772108 3.330933 2.881480 17 H 2.848600 3.302002 3.801952 2.843664 2.332207 18 H 3.481887 3.778126 4.271699 4.138708 3.858877 19 O 2.442225 3.348414 2.605361 3.192445 3.624374 20 H 2.754629 3.734687 3.063808 3.026984 3.326834 21 O 3.262256 4.217945 3.657239 2.471484 2.619873 22 O 3.994501 4.767620 4.618155 2.968754 2.624131 11 12 13 14 15 11 H 0.000000 12 C 2.099020 0.000000 13 H 2.609543 1.089243 0.000000 14 H 2.336969 1.088307 1.787057 0.000000 15 C 4.052994 3.856868 4.330530 4.752041 0.000000 16 H 4.087528 4.404362 4.966295 5.202374 1.091128 17 H 3.851883 3.355937 4.020247 4.120924 1.090579 18 H 5.118478 4.723193 5.108526 5.644215 1.089615 19 O 4.150667 3.199810 3.043730 4.274285 2.423017 20 H 4.060448 2.729864 2.742479 3.733965 2.498739 21 O 3.348807 1.453507 2.011593 2.043204 3.513714 22 O 3.770171 2.285651 3.143057 2.434418 3.731699 16 17 18 19 20 16 H 0.000000 17 H 1.764804 0.000000 18 H 1.769637 1.763273 0.000000 19 O 3.370532 2.702168 2.682019 0.000000 20 H 3.521451 2.369442 2.806119 0.959625 0.000000 21 O 4.292093 2.794793 4.144966 2.864512 2.044410 22 O 4.361216 2.746527 4.340689 3.829168 2.973426 21 22 21 O 0.000000 22 O 1.301395 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 -3.000107 0.765913 -1.084043 2 6 0 -2.833432 0.085749 -0.248433 3 1 0 -3.306402 0.502938 0.640826 4 1 0 -3.308303 -0.865880 -0.483901 5 6 0 -1.339960 -0.122642 -0.025666 6 6 0 -0.688725 1.249954 0.226528 7 1 0 -1.251442 1.739685 1.025006 8 1 0 -0.843996 1.849153 -0.674776 9 6 0 0.789560 1.309856 0.614948 10 1 0 0.991930 0.738595 1.523072 11 1 0 1.021969 2.348453 0.860932 12 6 0 1.796531 0.896396 -0.441938 13 1 0 1.500117 1.215030 -1.440467 14 1 0 2.794091 1.263774 -0.208872 15 6 0 -1.110621 -1.087128 1.135888 16 1 0 -1.467521 -0.658189 2.073542 17 1 0 -0.054067 -1.328824 1.256885 18 1 0 -1.649137 -2.016785 0.954236 19 8 0 -0.862493 -0.693633 -1.242053 20 1 0 0.011423 -1.062414 -1.096622 21 8 0 1.916739 -0.546982 -0.563971 22 8 0 2.555920 -1.069954 0.441801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6354927 1.0463989 0.9559307 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 508.7620377087 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 = 508.7461399067 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r032-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002473 0.000894 0.000265 Ang= 0.30 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045975519 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 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 0.000048753 -0.000039066 0.000045885 2 6 0.000129176 -0.000088074 0.000040973 3 1 0.000050859 -0.000007275 -0.000028085 4 1 0.000043547 0.000024838 0.000016305 5 6 0.000022364 -0.000115231 0.000020349 6 6 -0.000020198 0.000048710 0.000001307 7 1 0.000024717 -0.000022066 -0.000028548 8 1 0.000015017 -0.000061407 0.000070855 9 6 0.000007283 0.000064126 0.000014290 10 1 -0.000005040 0.000077797 -0.000109520 11 1 0.000014696 -0.000092193 -0.000022120 12 6 -0.000060105 -0.000089841 0.000010838 13 1 -0.000010580 -0.000017783 0.000057839 14 1 -0.000074405 -0.000027154 -0.000016712 15 6 -0.000031401 0.000032694 -0.000095230 16 1 0.000012512 0.000007707 -0.000079053 17 1 -0.000070236 -0.000024207 -0.000058077 18 1 -0.000001399 0.000058996 -0.000003955 19 8 0.000085826 0.000117729 0.000099531 20 1 -0.000141235 0.000053913 0.000038485 21 8 -0.000085322 0.000092929 -0.000115547 22 8 0.000045170 0.000004857 0.000140190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141235 RMS 0.000062334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292844 RMS 0.000075913 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 3 2 5 4 6 7 8 DE= -2.59D-05 DEPred=-3.08D-05 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 6.60D-02 DXNew= 3.5676D-01 1.9787D-01 Trust test= 8.41D-01 RLast= 6.60D-02 DXMaxT set to 2.12D-01 ITU= 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00273 0.00323 0.00326 0.00506 0.00726 Eigenvalues --- 0.00969 0.01717 0.03058 0.03598 0.04570 Eigenvalues --- 0.04738 0.04786 0.05264 0.05382 0.05441 Eigenvalues --- 0.05544 0.05617 0.05678 0.06441 0.06842 Eigenvalues --- 0.09075 0.09312 0.11802 0.12805 0.13457 Eigenvalues --- 0.14000 0.15946 0.15987 0.16000 0.16000 Eigenvalues --- 0.16015 0.16029 0.16090 0.16295 0.17158 Eigenvalues --- 0.21956 0.22846 0.25433 0.28133 0.28332 Eigenvalues --- 0.28915 0.29564 0.29729 0.33897 0.33923 Eigenvalues --- 0.33974 0.34129 0.34188 0.34253 0.34295 Eigenvalues --- 0.34313 0.34370 0.34402 0.34503 0.34814 Eigenvalues --- 0.36234 0.40719 0.52253 0.54506 0.62390 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.39232529D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.76350 0.16180 0.07470 Iteration 1 RMS(Cart)= 0.00459111 RMS(Int)= 0.00001039 Iteration 2 RMS(Cart)= 0.00001704 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06028 -0.00007 -0.00030 0.00022 -0.00008 2.06020 R2 2.06017 -0.00005 -0.00027 0.00022 -0.00005 2.06012 R3 2.05845 -0.00004 -0.00026 0.00021 -0.00005 2.05840 R4 2.88052 -0.00029 -0.00047 -0.00036 -0.00082 2.87970 R5 2.91026 -0.00009 -0.00037 0.00025 -0.00011 2.91015 R6 2.88580 -0.00024 -0.00053 -0.00004 -0.00057 2.88523 R7 2.69483 -0.00021 -0.00027 -0.00019 -0.00046 2.69438 R8 2.06495 -0.00004 -0.00028 0.00023 -0.00005 2.06490 R9 2.06620 -0.00009 -0.00032 0.00018 -0.00014 2.06606 R10 2.89059 -0.00017 -0.00042 0.00013 -0.00029 2.89030 R11 2.06316 -0.00013 -0.00037 0.00017 -0.00020 2.06297 R12 2.06422 -0.00009 -0.00029 0.00013 -0.00017 2.06406 R13 2.86712 -0.00017 -0.00062 0.00042 -0.00020 2.86692 R14 2.05837 -0.00006 -0.00022 0.00013 -0.00009 2.05828 R15 2.05660 -0.00008 -0.00038 0.00028 -0.00009 2.05651 R16 2.74673 -0.00010 -0.00021 -0.00012 -0.00032 2.74641 R17 2.06193 -0.00007 -0.00028 0.00019 -0.00009 2.06184 R18 2.06090 -0.00007 -0.00033 0.00017 -0.00016 2.06074 R19 2.05907 -0.00005 -0.00030 0.00026 -0.00004 2.05903 R20 1.81343 -0.00014 -0.00040 0.00024 -0.00016 1.81327 R21 2.45928 0.00013 -0.00062 0.00083 0.00020 2.45948 A1 1.89665 0.00003 0.00005 0.00009 0.00014 1.89678 A2 1.88883 0.00004 0.00007 0.00011 0.00019 1.88901 A3 1.92526 -0.00005 -0.00020 0.00001 -0.00020 1.92506 A4 1.89812 0.00003 0.00000 0.00024 0.00024 1.89836 A5 1.93711 -0.00003 0.00005 -0.00028 -0.00023 1.93688 A6 1.91695 -0.00002 0.00004 -0.00016 -0.00012 1.91683 A7 1.89273 0.00000 -0.00017 -0.00002 -0.00018 1.89254 A8 1.92266 -0.00010 -0.00023 -0.00031 -0.00053 1.92212 A9 1.83188 0.00005 0.00003 -0.00027 -0.00024 1.83164 A10 1.95503 0.00013 0.00043 0.00041 0.00084 1.95587 A11 1.93367 -0.00009 0.00016 -0.00038 -0.00022 1.93345 A12 1.92371 0.00000 -0.00026 0.00051 0.00025 1.92396 A13 1.87690 0.00009 0.00005 0.00045 0.00050 1.87740 A14 1.86857 -0.00002 -0.00022 -0.00039 -0.00060 1.86797 A15 2.07734 -0.00012 0.00044 -0.00039 0.00005 2.07740 A16 1.85835 -0.00001 -0.00003 0.00010 0.00007 1.85842 A17 1.86981 0.00003 0.00009 0.00027 0.00036 1.87016 A18 1.90191 0.00004 -0.00037 0.00002 -0.00036 1.90156 A19 1.94965 0.00008 0.00001 0.00022 0.00023 1.94988 A20 1.87553 0.00006 -0.00001 0.00019 0.00018 1.87570 A21 2.04189 -0.00018 0.00007 -0.00041 -0.00034 2.04154 A22 1.84497 -0.00003 -0.00001 0.00005 0.00004 1.84500 A23 1.89000 0.00000 -0.00003 -0.00010 -0.00013 1.88987 A24 1.84914 0.00009 -0.00004 0.00011 0.00007 1.84920 A25 1.95871 0.00002 -0.00021 0.00040 0.00020 1.95890 A26 1.94678 0.00002 -0.00004 -0.00009 -0.00013 1.94664 A27 1.96491 -0.00012 -0.00006 -0.00001 -0.00007 1.96484 A28 1.92518 0.00000 0.00007 0.00004 0.00011 1.92529 A29 1.80907 0.00006 0.00040 -0.00029 0.00011 1.80919 A30 1.85187 0.00003 -0.00013 -0.00009 -0.00022 1.85165 A31 1.93503 -0.00005 -0.00010 -0.00015 -0.00025 1.93478 A32 1.94965 0.00000 0.00014 -0.00004 0.00010 1.94975 A33 1.91541 -0.00003 -0.00018 -0.00004 -0.00022 1.91519 A34 1.88459 0.00005 0.00015 0.00018 0.00033 1.88492 A35 1.89337 0.00003 0.00006 -0.00004 0.00002 1.89339 A36 1.88411 0.00001 -0.00007 0.00011 0.00004 1.88415 A37 1.90659 -0.00011 -0.00001 -0.00082 -0.00082 1.90577 A38 1.95496 -0.00016 0.00041 -0.00115 -0.00074 1.95422 D1 1.00666 -0.00006 -0.00005 0.00052 0.00047 1.00712 D2 -3.13127 0.00004 0.00023 0.00082 0.00106 -3.13021 D3 -1.06073 0.00002 -0.00017 0.00111 0.00094 -1.05979 D4 -1.09650 -0.00005 -0.00001 0.00059 0.00057 -1.09592 D5 1.04877 0.00005 0.00027 0.00089 0.00116 1.04993 D6 3.11931 0.00003 -0.00013 0.00118 0.00105 3.12036 D7 3.08717 -0.00006 -0.00006 0.00056 0.00050 3.08767 D8 -1.05075 0.00004 0.00022 0.00087 0.00109 -1.04966 D9 1.01979 0.00002 -0.00018 0.00116 0.00098 1.02076 D10 0.91109 -0.00002 0.00010 0.00311 0.00322 0.91431 D11 -1.08010 -0.00004 0.00022 0.00297 0.00319 -1.07691 D12 3.03889 0.00001 0.00059 0.00357 0.00416 3.04305 D13 -1.21447 0.00001 0.00023 0.00324 0.00347 -1.21100 D14 3.07753 -0.00001 0.00034 0.00310 0.00344 3.08097 D15 0.91333 0.00004 0.00071 0.00370 0.00442 0.91775 D16 2.91280 -0.00002 0.00013 0.00257 0.00270 2.91550 D17 0.92161 -0.00004 0.00024 0.00243 0.00267 0.92428 D18 -1.24258 0.00001 0.00061 0.00303 0.00364 -1.23894 D19 -1.13357 -0.00001 -0.00162 -0.00256 -0.00418 -1.13776 D20 3.04674 -0.00004 -0.00184 -0.00266 -0.00450 3.04225 D21 0.95771 -0.00003 -0.00172 -0.00274 -0.00446 0.95325 D22 0.97474 0.00001 -0.00170 -0.00252 -0.00422 0.97052 D23 -1.12813 -0.00001 -0.00192 -0.00261 -0.00453 -1.13267 D24 3.06602 0.00000 -0.00180 -0.00270 -0.00450 3.06152 D25 3.13624 -0.00001 -0.00137 -0.00235 -0.00372 3.13252 D26 1.03338 -0.00004 -0.00159 -0.00244 -0.00404 1.02934 D27 -1.05566 -0.00003 -0.00147 -0.00253 -0.00400 -1.05966 D28 -2.88329 0.00004 -0.00172 0.00496 0.00324 -2.88005 D29 1.36037 0.00005 -0.00161 0.00532 0.00370 1.36407 D30 -0.81346 -0.00005 -0.00210 0.00470 0.00260 -0.81086 D31 -1.01131 -0.00006 -0.00283 -0.00429 -0.00713 -1.01843 D32 -3.02737 -0.00010 -0.00282 -0.00458 -0.00740 -3.03476 D33 1.18044 -0.00014 -0.00280 -0.00459 -0.00739 1.17304 D34 1.12003 0.00001 -0.00237 -0.00374 -0.00611 1.11392 D35 -0.89603 -0.00003 -0.00235 -0.00403 -0.00638 -0.90241 D36 -2.97141 -0.00007 -0.00234 -0.00404 -0.00638 -2.97779 D37 3.12405 0.00003 -0.00255 -0.00348 -0.00602 3.11803 D38 1.10799 -0.00001 -0.00253 -0.00376 -0.00629 1.10170 D39 -0.96739 -0.00005 -0.00252 -0.00377 -0.00629 -0.97368 D40 0.65135 0.00000 0.00126 -0.00438 -0.00312 0.64822 D41 2.82174 0.00003 0.00117 -0.00410 -0.00293 2.81881 D42 -1.38182 -0.00001 0.00093 -0.00428 -0.00335 -1.38517 D43 2.87252 -0.00003 0.00130 -0.00450 -0.00320 2.86932 D44 -1.24026 0.00000 0.00121 -0.00422 -0.00301 -1.24327 D45 0.83935 -0.00004 0.00098 -0.00441 -0.00343 0.83593 D46 -1.43814 -0.00002 0.00126 -0.00445 -0.00319 -1.44132 D47 0.73226 0.00000 0.00117 -0.00416 -0.00299 0.72927 D48 2.81188 -0.00003 0.00093 -0.00435 -0.00342 2.80847 D49 -1.27836 0.00003 -0.00045 0.00252 0.00207 -1.27629 D50 2.88416 0.00004 -0.00042 0.00222 0.00180 2.88596 D51 0.85574 0.00000 -0.00063 0.00234 0.00172 0.85746 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.016838 0.001800 NO RMS Displacement 0.004592 0.001200 NO Predicted change in Energy=-3.006022D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.984753 0.768409 -1.134046 2 6 0 -2.835473 0.099632 -0.286101 3 1 0 -3.320601 0.532025 0.589201 4 1 0 -3.311105 -0.853050 -0.515577 5 6 0 -1.347355 -0.112649 -0.035846 6 6 0 -0.693804 1.260313 0.207873 7 1 0 -1.264914 1.762846 0.992275 8 1 0 -0.834507 1.848102 -0.703190 9 6 0 0.779473 1.319232 0.614440 10 1 0 0.966809 0.764468 1.535796 11 1 0 1.015058 2.360926 0.843324 12 6 0 1.797183 0.879439 -0.421160 13 1 0 1.514093 1.177535 -1.429793 14 1 0 2.793301 1.247912 -0.183919 15 6 0 -1.142846 -1.062358 1.142008 16 1 0 -1.509574 -0.617141 2.068156 17 1 0 -0.090348 -1.311299 1.281491 18 1 0 -1.686812 -1.989806 0.965511 19 8 0 -0.853045 -0.702201 -1.236262 20 1 0 0.015176 -1.075434 -1.070106 21 8 0 1.913226 -0.566502 -0.510468 22 8 0 2.536448 -1.069240 0.515572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090210 0.000000 3 H 1.771511 1.090168 0.000000 4 H 1.765825 1.089260 1.771738 0.000000 5 C 2.159485 1.523872 2.167945 2.152824 0.000000 6 C 2.700215 2.485545 2.752430 3.440922 1.539984 7 H 2.909981 2.620530 2.429657 3.647386 2.140399 8 H 2.444368 2.689791 3.095641 3.669463 2.133754 9 C 4.186885 3.919978 4.175037 4.767449 2.645099 10 H 4.768953 4.268332 4.396811 5.012488 2.931680 11 H 4.737573 4.606044 4.712472 5.558052 3.531644 12 C 4.836057 4.699770 5.228119 5.394909 3.319763 13 H 4.527081 4.624784 5.278947 5.314283 3.434465 14 H 5.875251 5.745614 6.204031 6.464349 4.360973 15 C 3.453223 2.500940 2.755044 2.737288 1.526798 16 H 3.788139 2.795406 2.605323 3.158614 2.169712 17 H 4.305529 3.461760 3.783073 3.716547 2.179956 18 H 3.701424 2.692899 3.028284 2.474705 2.154452 19 O 2.591780 2.340035 3.308242 2.565970 1.425803 20 H 3.521849 3.181453 4.057663 3.379512 1.962942 21 O 5.114785 4.800439 5.459759 5.232186 3.326054 22 O 6.048293 5.555761 6.072437 5.941707 4.037704 6 7 8 9 10 6 C 0.000000 7 H 1.092699 0.000000 8 H 1.093311 1.751319 0.000000 9 C 1.529482 2.125811 2.149601 0.000000 10 H 2.183318 2.504548 3.071166 1.091675 0.000000 11 H 2.129638 2.361813 2.464870 1.092252 1.740840 12 C 2.597261 3.486351 2.818447 1.517109 2.128947 13 H 2.750202 3.732544 2.548241 2.176841 3.043823 14 H 3.509068 4.256489 3.713605 2.167480 2.554841 15 C 2.543432 2.831801 3.459856 3.105738 2.818333 16 H 2.766038 2.623303 3.770079 3.332051 2.885259 17 H 2.851316 3.303578 3.804543 2.849779 2.343301 18 H 3.481860 3.776389 4.270893 4.141925 3.866904 19 O 2.441791 3.348502 2.605486 3.190047 3.625919 20 H 2.755285 3.734686 3.066538 3.025933 3.328899 21 O 3.263414 4.217188 3.662989 2.471195 2.618087 22 O 3.994499 4.764275 4.621645 2.966738 2.620517 11 12 13 14 15 11 H 0.000000 12 C 2.098914 0.000000 13 H 2.610845 1.089193 0.000000 14 H 2.335845 1.088259 1.787044 0.000000 15 C 4.057664 3.854587 4.323263 4.752755 0.000000 16 H 4.091805 4.401260 4.959745 5.202403 1.091081 17 H 3.859942 3.355760 4.014920 4.124612 1.090495 18 H 5.122880 4.721614 5.100521 5.645832 1.089591 19 O 4.146954 3.192128 3.028894 4.266873 2.422780 20 H 4.058269 2.723639 2.729834 3.728437 2.496925 21 O 3.348028 1.453336 2.011499 2.042857 3.509434 22 O 3.766707 2.285023 3.142873 2.434021 3.732248 16 17 18 19 20 16 H 0.000000 17 H 1.764908 0.000000 18 H 1.769590 1.763210 0.000000 19 O 3.370080 2.700330 2.683448 0.000000 20 H 3.519031 2.365750 2.806523 0.959540 0.000000 21 O 4.285723 2.789291 4.143015 2.863117 2.043233 22 O 4.357202 2.746868 4.345781 3.833053 2.978460 21 22 21 O 0.000000 22 O 1.301503 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.999974 0.768731 -1.079271 2 6 0 -2.832603 0.085375 -0.246464 3 1 0 -3.305259 0.498720 0.644720 4 1 0 -3.306698 -0.865729 -0.485471 5 6 0 -1.339293 -0.122650 -0.025252 6 6 0 -0.689427 1.249447 0.232768 7 1 0 -1.249984 1.734082 1.035823 8 1 0 -0.848835 1.853043 -0.664779 9 6 0 0.790170 1.309610 0.615505 10 1 0 0.996193 0.739121 1.523166 11 1 0 1.023746 2.348298 0.859605 12 6 0 1.792650 0.894969 -0.445027 13 1 0 1.490851 1.209875 -1.443071 14 1 0 2.790558 1.264914 -0.217813 15 6 0 -1.109538 -1.092625 1.131239 16 1 0 -1.463024 -0.666691 2.071498 17 1 0 -0.053448 -1.337848 1.248366 18 1 0 -1.651199 -2.019878 0.946810 19 8 0 -0.862079 -0.687094 -1.244508 20 1 0 0.010912 -1.058168 -1.099912 21 8 0 1.915280 -0.548372 -0.562984 22 8 0 2.558601 -1.066188 0.442956 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6371913 1.0467823 0.9565161 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 508.8701978820 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 = 508.8542959168 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r032-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001056 -0.000237 -0.000205 Ang= -0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045978583 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004885 -0.000025263 0.000030324 2 6 -0.000049723 -0.000001622 0.000046588 3 1 -0.000004412 -0.000002373 -0.000026910 4 1 0.000009468 0.000029258 0.000010114 5 6 -0.000067640 0.000008072 0.000026661 6 6 -0.000005924 0.000019743 -0.000017179 7 1 0.000009618 -0.000017879 -0.000021792 8 1 0.000020833 -0.000019848 0.000035290 9 6 -0.000030052 0.000045481 -0.000006058 10 1 -0.000012214 -0.000004597 -0.000047810 11 1 -0.000011794 -0.000041168 0.000017049 12 6 0.000014480 0.000004989 -0.000045671 13 1 -0.000015423 0.000008022 0.000037438 14 1 -0.000045693 -0.000006254 -0.000026245 15 6 0.000030042 0.000017432 -0.000023430 16 1 0.000012198 -0.000009936 -0.000045282 17 1 0.000007351 0.000017406 -0.000002664 18 1 0.000020068 0.000021741 0.000011581 19 8 0.000183146 0.000039322 0.000006259 20 1 -0.000080038 -0.000050283 -0.000020065 21 8 0.000009593 0.000046663 0.000032735 22 8 0.000001231 -0.000078906 0.000029067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183146 RMS 0.000037293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160143 RMS 0.000036314 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 3 2 5 4 6 7 8 9 DE= -3.06D-06 DEPred=-3.01D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 3.5676D-01 8.5479D-02 Trust test= 1.02D+00 RLast= 2.85D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00272 0.00312 0.00336 0.00510 0.00650 Eigenvalues --- 0.00881 0.01746 0.03139 0.03581 0.04579 Eigenvalues --- 0.04745 0.04777 0.05285 0.05411 0.05482 Eigenvalues --- 0.05545 0.05627 0.05680 0.06769 0.06850 Eigenvalues --- 0.09087 0.09313 0.11814 0.12799 0.13475 Eigenvalues --- 0.13979 0.15926 0.15969 0.16000 0.16000 Eigenvalues --- 0.16016 0.16048 0.16187 0.16617 0.17404 Eigenvalues --- 0.21999 0.23411 0.26524 0.28135 0.28284 Eigenvalues --- 0.28677 0.29569 0.29893 0.33860 0.33903 Eigenvalues --- 0.33924 0.34095 0.34160 0.34222 0.34263 Eigenvalues --- 0.34310 0.34372 0.34400 0.34527 0.34550 Eigenvalues --- 0.36535 0.41939 0.52184 0.53183 0.61184 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.44781572D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94539 0.01565 0.02759 0.01136 Iteration 1 RMS(Cart)= 0.00197035 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06020 -0.00004 -0.00004 -0.00004 -0.00009 2.06011 R2 2.06012 -0.00002 -0.00004 0.00000 -0.00004 2.06008 R3 2.05840 -0.00003 -0.00004 -0.00003 -0.00007 2.05833 R4 2.87970 0.00003 -0.00002 -0.00009 -0.00011 2.87959 R5 2.91015 -0.00007 -0.00004 -0.00007 -0.00012 2.91003 R6 2.88523 -0.00007 -0.00005 -0.00024 -0.00029 2.88494 R7 2.69438 0.00005 -0.00002 -0.00007 -0.00008 2.69429 R8 2.06490 -0.00003 -0.00004 -0.00003 -0.00007 2.06483 R9 2.06606 -0.00004 -0.00004 -0.00008 -0.00012 2.06594 R10 2.89030 -0.00009 -0.00005 -0.00025 -0.00030 2.89000 R11 2.06297 -0.00004 -0.00005 -0.00008 -0.00013 2.06284 R12 2.06406 -0.00004 -0.00004 -0.00010 -0.00014 2.06391 R13 2.86692 -0.00004 -0.00008 0.00009 0.00001 2.86693 R14 2.05828 -0.00003 -0.00003 -0.00005 -0.00008 2.05819 R15 2.05651 -0.00005 -0.00005 -0.00004 -0.00009 2.05642 R16 2.74641 0.00003 -0.00002 -0.00014 -0.00016 2.74625 R17 2.06184 -0.00005 -0.00004 -0.00009 -0.00013 2.06172 R18 2.06074 0.00000 -0.00005 0.00002 -0.00003 2.06071 R19 2.05903 -0.00003 -0.00005 -0.00001 -0.00005 2.05898 R20 1.81327 -0.00006 -0.00006 -0.00007 -0.00013 1.81314 R21 2.45948 0.00006 -0.00012 0.00017 0.00005 2.45954 A1 1.89678 -0.00001 0.00000 -0.00005 -0.00005 1.89673 A2 1.88901 0.00000 0.00000 0.00001 0.00001 1.88903 A3 1.92506 -0.00001 -0.00002 -0.00005 -0.00008 1.92498 A4 1.89836 -0.00001 -0.00001 0.00007 0.00005 1.89841 A5 1.93688 0.00003 0.00002 0.00004 0.00006 1.93694 A6 1.91683 0.00000 0.00001 -0.00001 0.00000 1.91684 A7 1.89254 0.00002 -0.00002 0.00012 0.00010 1.89265 A8 1.92212 0.00002 -0.00001 -0.00004 -0.00005 1.92208 A9 1.83164 0.00003 0.00002 0.00047 0.00049 1.83213 A10 1.95587 -0.00004 0.00003 -0.00025 -0.00022 1.95565 A11 1.93345 -0.00001 0.00004 -0.00025 -0.00021 1.93323 A12 1.92396 -0.00001 -0.00006 -0.00001 -0.00006 1.92390 A13 1.87740 0.00005 -0.00002 0.00020 0.00018 1.87758 A14 1.86797 0.00005 0.00000 0.00010 0.00009 1.86806 A15 2.07740 -0.00016 0.00008 -0.00068 -0.00061 2.07679 A16 1.85842 -0.00002 -0.00001 0.00015 0.00014 1.85856 A17 1.87016 0.00004 0.00000 0.00021 0.00021 1.87037 A18 1.90156 0.00005 -0.00005 0.00010 0.00006 1.90162 A19 1.94988 0.00000 -0.00001 -0.00020 -0.00021 1.94967 A20 1.87570 0.00002 -0.00001 0.00043 0.00042 1.87612 A21 2.04154 -0.00005 0.00003 -0.00035 -0.00032 2.04123 A22 1.84500 -0.00001 -0.00001 0.00005 0.00004 1.84504 A23 1.88987 0.00000 0.00000 -0.00029 -0.00029 1.88958 A24 1.84920 0.00004 -0.00001 0.00046 0.00045 1.84965 A25 1.95890 -0.00001 -0.00005 -0.00013 -0.00018 1.95872 A26 1.94664 0.00002 0.00000 0.00005 0.00005 1.94670 A27 1.96484 -0.00006 0.00000 -0.00003 -0.00003 1.96481 A28 1.92529 0.00000 0.00000 -0.00006 -0.00006 1.92522 A29 1.80919 0.00003 0.00006 0.00003 0.00009 1.80928 A30 1.85165 0.00002 -0.00001 0.00016 0.00015 1.85180 A31 1.93478 -0.00002 0.00000 -0.00023 -0.00024 1.93454 A32 1.94975 -0.00002 0.00002 -0.00005 -0.00003 1.94972 A33 1.91519 0.00002 -0.00002 0.00015 0.00013 1.91532 A34 1.88492 0.00001 0.00000 0.00004 0.00005 1.88497 A35 1.89339 0.00000 0.00001 -0.00001 0.00000 1.89339 A36 1.88415 0.00001 -0.00002 0.00011 0.00010 1.88425 A37 1.90577 0.00005 0.00006 0.00004 0.00010 1.90586 A38 1.95422 0.00015 0.00012 0.00030 0.00043 1.95465 D1 1.00712 0.00002 -0.00004 0.00107 0.00103 1.00815 D2 -3.13021 -0.00001 -0.00002 0.00081 0.00079 -3.12942 D3 -1.05979 0.00000 -0.00008 0.00105 0.00097 -1.05881 D4 -1.09592 0.00002 -0.00004 0.00115 0.00111 -1.09481 D5 1.04993 -0.00001 -0.00002 0.00089 0.00087 1.05080 D6 3.12036 0.00000 -0.00008 0.00113 0.00105 3.12141 D7 3.08767 0.00001 -0.00004 0.00104 0.00100 3.08867 D8 -1.04966 -0.00001 -0.00003 0.00079 0.00076 -1.04890 D9 1.02076 0.00000 -0.00009 0.00103 0.00094 1.02171 D10 0.91431 -0.00001 -0.00017 -0.00091 -0.00107 0.91324 D11 -1.07691 -0.00003 -0.00014 -0.00122 -0.00136 -1.07827 D12 3.04305 -0.00002 -0.00013 -0.00094 -0.00107 3.04198 D13 -1.21100 -0.00002 -0.00016 -0.00078 -0.00094 -1.21194 D14 3.08097 -0.00004 -0.00013 -0.00109 -0.00123 3.07974 D15 0.91775 -0.00003 -0.00012 -0.00081 -0.00094 0.91681 D16 2.91550 0.00003 -0.00013 -0.00041 -0.00054 2.91496 D17 0.92428 0.00001 -0.00011 -0.00072 -0.00083 0.92345 D18 -1.23894 0.00002 -0.00010 -0.00044 -0.00054 -1.23948 D19 -1.13776 0.00001 -0.00005 0.00000 -0.00005 -1.13781 D20 3.04225 0.00002 -0.00007 0.00014 0.00007 3.04232 D21 0.95325 0.00001 -0.00005 -0.00006 -0.00011 0.95313 D22 0.97052 0.00002 -0.00006 -0.00004 -0.00010 0.97041 D23 -1.13267 0.00003 -0.00008 0.00010 0.00002 -1.13265 D24 3.06152 0.00002 -0.00006 -0.00010 -0.00017 3.06135 D25 3.13252 -0.00003 -0.00003 -0.00055 -0.00058 3.13194 D26 1.02934 -0.00002 -0.00005 -0.00041 -0.00046 1.02888 D27 -1.05966 -0.00003 -0.00003 -0.00061 -0.00065 -1.06031 D28 -2.88005 0.00004 -0.00045 0.00672 0.00628 -2.87377 D29 1.36407 0.00001 -0.00045 0.00644 0.00599 1.37006 D30 -0.81086 0.00007 -0.00048 0.00694 0.00647 -0.80439 D31 -1.01843 0.00001 -0.00010 -0.00058 -0.00068 -1.01911 D32 -3.03476 0.00001 -0.00008 -0.00078 -0.00086 -3.03563 D33 1.17304 -0.00003 -0.00008 -0.00147 -0.00155 1.17149 D34 1.11392 0.00000 -0.00008 -0.00062 -0.00069 1.11323 D35 -0.90241 -0.00001 -0.00006 -0.00082 -0.00087 -0.90328 D36 -2.97779 -0.00004 -0.00006 -0.00151 -0.00156 -2.97935 D37 3.11803 0.00002 -0.00012 -0.00028 -0.00039 3.11764 D38 1.10170 0.00001 -0.00009 -0.00048 -0.00057 1.10113 D39 -0.97368 -0.00002 -0.00009 -0.00117 -0.00126 -0.97494 D40 0.64822 0.00002 0.00038 -0.00148 -0.00110 0.64712 D41 2.81881 0.00002 0.00034 -0.00163 -0.00128 2.81753 D42 -1.38517 0.00002 0.00033 -0.00140 -0.00107 -1.38625 D43 2.86932 -0.00002 0.00039 -0.00229 -0.00190 2.86742 D44 -1.24327 -0.00001 0.00035 -0.00244 -0.00208 -1.24536 D45 0.83593 -0.00001 0.00034 -0.00222 -0.00187 0.83405 D46 -1.44132 -0.00001 0.00038 -0.00215 -0.00178 -1.44310 D47 0.72927 -0.00001 0.00034 -0.00230 -0.00196 0.72731 D48 2.80847 0.00000 0.00033 -0.00208 -0.00174 2.80672 D49 -1.27629 0.00001 -0.00018 0.00334 0.00317 -1.27312 D50 2.88596 0.00003 -0.00015 0.00351 0.00335 2.88931 D51 0.85746 0.00001 -0.00018 0.00350 0.00332 0.86078 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.008856 0.001800 NO RMS Displacement 0.001971 0.001200 NO Predicted change in Energy=-8.762596D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.985672 0.768239 -1.133329 2 6 0 -2.835300 0.099627 -0.285507 3 1 0 -3.319867 0.531875 0.590150 4 1 0 -3.310600 -0.853299 -0.514485 5 6 0 -1.346884 -0.111797 -0.036663 6 6 0 -0.694023 1.261287 0.207822 7 1 0 -1.265332 1.763305 0.992357 8 1 0 -0.834553 1.849405 -0.702980 9 6 0 0.779065 1.319747 0.614545 10 1 0 0.965877 0.764901 1.535879 11 1 0 1.015399 2.361206 0.843367 12 6 0 1.796360 0.878450 -0.420830 13 1 0 1.512629 1.175018 -1.429686 14 1 0 2.792490 1.247507 -0.184768 15 6 0 -1.140823 -1.062103 1.140239 16 1 0 -1.507101 -0.617575 2.066817 17 1 0 -0.088048 -1.310366 1.278715 18 1 0 -1.684353 -1.989769 0.963709 19 8 0 -0.852502 -0.699944 -1.237686 20 1 0 0.013643 -1.077477 -1.070813 21 8 0 1.912449 -0.567539 -0.507932 22 8 0 2.532775 -1.069537 0.520258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090164 0.000000 3 H 1.771421 1.090146 0.000000 4 H 1.765767 1.089224 1.771725 0.000000 5 C 2.159344 1.523813 2.167918 2.152746 0.000000 6 C 2.700636 2.485537 2.751958 3.440883 1.539923 7 H 2.910028 2.620222 2.428848 3.646959 2.140454 8 H 2.445697 2.690538 3.095941 3.670279 2.133723 9 C 4.187180 3.919493 4.174037 4.766781 2.644438 10 H 4.768587 4.267198 4.395031 5.011069 2.930930 11 H 4.738506 4.606189 4.712229 5.557974 3.531371 12 C 4.836076 4.698633 5.226659 5.393400 3.317854 13 H 4.526368 4.622780 5.276967 5.311798 3.431213 14 H 5.875084 5.744545 6.202703 6.462956 4.359364 15 C 3.452931 2.500724 2.755285 2.736720 1.526644 16 H 3.787821 2.794981 2.605360 3.157735 2.169357 17 H 4.305204 3.461541 3.783203 3.716089 2.179783 18 H 3.701028 2.692729 3.028719 2.474126 2.154392 19 O 2.591692 2.340394 3.308511 2.566862 1.425758 20 H 3.522282 3.180999 4.057228 3.377921 1.962915 21 O 5.115370 4.799552 5.458170 5.230864 3.324612 22 O 6.046902 5.552695 6.068180 5.938222 4.034746 6 7 8 9 10 6 C 0.000000 7 H 1.092663 0.000000 8 H 1.093248 1.751329 0.000000 9 C 1.529324 2.125805 2.149459 0.000000 10 H 2.182980 2.504101 3.070860 1.091608 0.000000 11 H 2.129757 2.362503 2.464843 1.092177 1.740752 12 C 2.596878 3.486262 2.818521 1.517114 2.128687 13 H 2.749216 3.732217 2.547972 2.176681 3.043305 14 H 3.508574 4.256476 3.712986 2.167487 2.555396 15 C 2.543064 2.832014 3.459499 3.104116 2.816498 16 H 2.765336 2.623262 3.769626 3.329995 2.882491 17 H 2.850863 3.303855 3.803753 2.847895 2.341714 18 H 3.481592 3.776501 4.270745 4.140439 3.865139 19 O 2.441523 3.348301 2.604882 3.189346 3.625594 20 H 2.757810 3.736642 3.069426 3.028694 3.331058 21 O 3.263526 4.216870 3.664107 2.471105 2.616975 22 O 3.992816 4.761668 4.621193 2.965310 2.617597 11 12 13 14 15 11 H 0.000000 12 C 2.099204 0.000000 13 H 2.611713 1.089149 0.000000 14 H 2.335688 1.088211 1.786929 0.000000 15 C 4.056658 3.850939 4.318569 4.749831 0.000000 16 H 4.090596 4.397651 4.955572 5.199485 1.091014 17 H 3.858441 3.351174 4.009332 4.120922 1.090479 18 H 5.121926 4.717943 5.095577 5.642789 1.089564 19 O 4.146140 3.189835 3.024267 4.264641 2.422564 20 H 4.061052 2.725107 2.729374 3.729961 2.494349 21 O 3.347873 1.453254 2.011465 2.042865 3.504787 22 O 3.765212 2.285303 3.143407 2.435817 3.725554 16 17 18 19 20 16 H 0.000000 17 H 1.764873 0.000000 18 H 1.769514 1.763237 0.000000 19 O 3.369722 2.699867 2.683610 0.000000 20 H 3.516944 2.363231 2.802632 0.959472 0.000000 21 O 4.280789 2.783144 4.138291 2.862695 2.045076 22 O 4.349334 2.738972 4.339083 3.832371 2.979529 21 22 21 O 0.000000 22 O 1.301531 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 -3.001890 0.768005 -1.075637 2 6 0 -2.832391 0.084153 -0.243729 3 1 0 -3.303864 0.496348 0.648586 4 1 0 -3.305940 -0.867196 -0.482675 5 6 0 -1.338525 -0.122531 -0.025433 6 6 0 -0.689705 1.249724 0.234013 7 1 0 -1.249951 1.732877 1.038127 8 1 0 -0.850001 1.854374 -0.662588 9 6 0 0.790023 1.309729 0.615637 10 1 0 0.996579 0.738435 1.522591 11 1 0 1.024111 2.348071 0.860376 12 6 0 1.791336 0.894961 -0.445954 13 1 0 1.487875 1.209099 -1.443688 14 1 0 2.789272 1.265746 -0.220466 15 6 0 -1.105779 -1.094005 1.128997 16 1 0 -1.458150 -0.669758 2.070359 17 1 0 -0.049223 -1.338171 1.243967 18 1 0 -1.646763 -2.021543 0.944179 19 8 0 -0.862100 -0.684260 -1.246196 20 1 0 0.009145 -1.059408 -1.102039 21 8 0 1.914576 -0.548311 -0.563105 22 8 0 2.556156 -1.066062 0.444015 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6371979 1.0478019 0.9574047 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 508.9727346691 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 = 508.9568256762 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r032-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000380 -0.000192 -0.000116 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045979611 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005872 -0.000002941 0.000003479 2 6 -0.000043375 -0.000005503 0.000004513 3 1 -0.000005247 -0.000003132 -0.000012438 4 1 -0.000009161 0.000011064 0.000000445 5 6 -0.000059274 0.000028133 0.000089867 6 6 -0.000003091 0.000007901 -0.000020262 7 1 0.000001328 -0.000003548 -0.000008732 8 1 -0.000001113 0.000001636 0.000005426 9 6 0.000006310 0.000007972 -0.000007090 10 1 0.000002280 0.000003059 0.000001017 11 1 -0.000007261 -0.000002110 0.000007020 12 6 0.000010770 0.000057448 0.000011550 13 1 -0.000001877 -0.000016094 0.000006181 14 1 -0.000004629 -0.000003800 -0.000006414 15 6 0.000028778 -0.000015023 0.000004624 16 1 0.000003863 -0.000011189 0.000000310 17 1 -0.000020514 0.000002198 0.000024619 18 1 0.000007714 0.000002129 0.000009304 19 8 0.000101511 0.000018443 -0.000074428 20 1 -0.000028015 -0.000025151 -0.000013631 21 8 0.000012690 -0.000055006 -0.000013489 22 8 0.000014185 0.000003516 -0.000011874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101511 RMS 0.000025668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102380 RMS 0.000019279 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 3 2 5 4 6 7 8 9 10 DE= -1.03D-06 DEPred=-8.76D-07 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 3.5676D-01 4.2889D-02 Trust test= 1.17D+00 RLast= 1.43D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00208 0.00312 0.00332 0.00500 0.00686 Eigenvalues --- 0.00839 0.01712 0.03205 0.03650 0.04588 Eigenvalues --- 0.04745 0.04791 0.05292 0.05423 0.05471 Eigenvalues --- 0.05545 0.05645 0.05681 0.06759 0.06918 Eigenvalues --- 0.09090 0.09308 0.11845 0.12784 0.13471 Eigenvalues --- 0.13974 0.15951 0.15957 0.16000 0.16000 Eigenvalues --- 0.16019 0.16105 0.16323 0.16699 0.17393 Eigenvalues --- 0.22130 0.23696 0.27330 0.28146 0.28191 Eigenvalues --- 0.29123 0.29672 0.30068 0.33896 0.33918 Eigenvalues --- 0.33940 0.34134 0.34221 0.34241 0.34307 Eigenvalues --- 0.34329 0.34365 0.34394 0.34518 0.34647 Eigenvalues --- 0.36550 0.43102 0.52190 0.54063 0.62321 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-9.37505121D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11010 0.02226 -0.07631 -0.03391 -0.02213 Iteration 1 RMS(Cart)= 0.00171706 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00006 -0.00008 -0.00002 2.06009 R2 2.06008 -0.00001 0.00006 -0.00009 -0.00003 2.06005 R3 2.05833 -0.00001 0.00005 -0.00009 -0.00003 2.05830 R4 2.87959 0.00006 0.00002 0.00011 0.00013 2.87972 R5 2.91003 0.00000 0.00010 -0.00017 -0.00007 2.90996 R6 2.88494 0.00004 0.00005 -0.00004 0.00001 2.88495 R7 2.69429 0.00010 0.00001 0.00017 0.00018 2.69447 R8 2.06483 -0.00001 0.00006 -0.00009 -0.00004 2.06480 R9 2.06594 0.00000 0.00005 -0.00009 -0.00004 2.06590 R10 2.89000 0.00003 0.00005 -0.00010 -0.00004 2.88996 R11 2.06284 0.00000 0.00005 -0.00009 -0.00003 2.06281 R12 2.06391 0.00000 0.00004 -0.00009 -0.00006 2.06386 R13 2.86693 0.00003 0.00015 -0.00003 0.00012 2.86705 R14 2.05819 -0.00001 0.00004 -0.00010 -0.00006 2.05813 R15 2.05642 -0.00001 0.00008 -0.00010 -0.00003 2.05639 R16 2.74625 0.00006 -0.00001 0.00007 0.00006 2.74631 R17 2.06172 -0.00001 0.00005 -0.00010 -0.00005 2.06167 R18 2.06071 -0.00002 0.00006 -0.00010 -0.00004 2.06067 R19 2.05898 -0.00001 0.00007 -0.00009 -0.00002 2.05896 R20 1.81314 -0.00002 0.00007 -0.00014 -0.00007 1.81307 R21 2.45954 0.00000 0.00017 -0.00011 0.00007 2.45960 A1 1.89673 -0.00001 -0.00001 -0.00008 -0.00009 1.89664 A2 1.88903 -0.00001 0.00000 -0.00005 -0.00005 1.88898 A3 1.92498 0.00000 0.00002 -0.00005 -0.00003 1.92495 A4 1.89841 -0.00001 0.00003 -0.00004 -0.00001 1.89840 A5 1.93694 0.00001 -0.00003 0.00010 0.00007 1.93700 A6 1.91684 0.00002 -0.00001 0.00012 0.00010 1.91694 A7 1.89265 0.00001 0.00002 0.00013 0.00015 1.89280 A8 1.92208 -0.00001 -0.00003 0.00010 0.00007 1.92215 A9 1.83213 0.00001 0.00002 0.00025 0.00027 1.83240 A10 1.95565 0.00001 -0.00001 -0.00004 -0.00005 1.95560 A11 1.93323 -0.00003 -0.00009 -0.00049 -0.00058 1.93266 A12 1.92390 0.00002 0.00009 0.00007 0.00016 1.92405 A13 1.87758 -0.00001 0.00008 0.00010 0.00018 1.87775 A14 1.86806 0.00000 -0.00003 -0.00003 -0.00006 1.86800 A15 2.07679 0.00003 -0.00014 -0.00015 -0.00029 2.07649 A16 1.85856 0.00000 0.00002 0.00002 0.00003 1.85859 A17 1.87037 0.00000 0.00006 0.00019 0.00025 1.87062 A18 1.90162 -0.00002 0.00003 -0.00011 -0.00007 1.90154 A19 1.94967 0.00000 0.00001 0.00006 0.00006 1.94973 A20 1.87612 -0.00002 0.00008 -0.00005 0.00002 1.87614 A21 2.04123 0.00001 -0.00009 -0.00007 -0.00016 2.04106 A22 1.84504 0.00000 -0.00001 -0.00003 -0.00003 1.84501 A23 1.88958 0.00000 -0.00004 -0.00004 -0.00008 1.88949 A24 1.84965 0.00000 0.00007 0.00015 0.00022 1.84987 A25 1.95872 -0.00002 0.00004 -0.00015 -0.00012 1.95860 A26 1.94670 0.00000 0.00000 0.00008 0.00008 1.94678 A27 1.96481 0.00006 0.00002 0.00020 0.00023 1.96503 A28 1.92522 0.00001 -0.00003 0.00002 -0.00001 1.92521 A29 1.80928 -0.00002 -0.00006 -0.00009 -0.00015 1.80912 A30 1.85180 -0.00003 0.00003 -0.00006 -0.00004 1.85177 A31 1.93454 0.00000 -0.00003 -0.00008 -0.00011 1.93443 A32 1.94972 0.00003 -0.00001 0.00017 0.00017 1.94989 A33 1.91532 0.00001 0.00003 0.00008 0.00011 1.91543 A34 1.88497 -0.00002 0.00000 -0.00012 -0.00012 1.88485 A35 1.89339 -0.00001 -0.00002 -0.00007 -0.00009 1.89330 A36 1.88425 -0.00001 0.00002 0.00002 0.00004 1.88429 A37 1.90586 0.00003 -0.00004 0.00021 0.00017 1.90603 A38 1.95465 0.00000 -0.00008 0.00006 -0.00003 1.95462 D1 1.00815 -0.00001 0.00017 0.00024 0.00041 1.00856 D2 -3.12942 0.00000 0.00015 0.00034 0.00049 -3.12893 D3 -1.05881 0.00002 0.00025 0.00061 0.00086 -1.05795 D4 -1.09481 -0.00001 0.00018 0.00031 0.00049 -1.09432 D5 1.05080 0.00000 0.00017 0.00041 0.00058 1.05138 D6 3.12141 0.00002 0.00027 0.00068 0.00095 3.12236 D7 3.08867 -0.00001 0.00017 0.00022 0.00039 3.08906 D8 -1.04890 0.00000 0.00016 0.00032 0.00047 -1.04842 D9 1.02171 0.00001 0.00025 0.00059 0.00085 1.02255 D10 0.91324 0.00000 0.00025 0.00109 0.00134 0.91457 D11 -1.07827 0.00001 0.00021 0.00103 0.00124 -1.07703 D12 3.04198 0.00001 0.00029 0.00132 0.00161 3.04360 D13 -1.21194 0.00000 0.00028 0.00090 0.00118 -1.21076 D14 3.07974 0.00001 0.00024 0.00084 0.00108 3.08082 D15 0.91681 0.00001 0.00032 0.00113 0.00145 0.91826 D16 2.91496 0.00000 0.00024 0.00119 0.00143 2.91639 D17 0.92345 0.00000 0.00020 0.00114 0.00134 0.92479 D18 -1.23948 0.00001 0.00028 0.00143 0.00171 -1.23777 D19 -1.13781 0.00001 -0.00022 0.00128 0.00106 -1.13675 D20 3.04232 0.00001 -0.00020 0.00137 0.00117 3.04349 D21 0.95313 0.00000 -0.00024 0.00119 0.00094 0.95408 D22 0.97041 0.00002 -0.00022 0.00148 0.00126 0.97168 D23 -1.13265 0.00002 -0.00020 0.00158 0.00138 -1.13126 D24 3.06135 0.00001 -0.00024 0.00139 0.00115 3.06251 D25 3.13194 -0.00001 -0.00028 0.00088 0.00060 3.13254 D26 1.02888 0.00000 -0.00026 0.00097 0.00072 1.02960 D27 -1.06031 -0.00001 -0.00030 0.00079 0.00049 -1.05982 D28 -2.87377 0.00002 0.00159 0.00249 0.00408 -2.86969 D29 1.37006 0.00002 0.00160 0.00244 0.00404 1.37410 D30 -0.80439 0.00002 0.00161 0.00279 0.00440 -0.79999 D31 -1.01911 0.00000 -0.00047 -0.00093 -0.00140 -1.02051 D32 -3.03563 0.00000 -0.00051 -0.00089 -0.00140 -3.03703 D33 1.17149 0.00001 -0.00060 -0.00099 -0.00160 1.16990 D34 1.11323 0.00000 -0.00042 -0.00074 -0.00116 1.11207 D35 -0.90328 0.00001 -0.00046 -0.00070 -0.00116 -0.90444 D36 -2.97935 0.00001 -0.00055 -0.00081 -0.00136 -2.98071 D37 3.11764 -0.00001 -0.00035 -0.00067 -0.00102 3.11661 D38 1.10113 0.00000 -0.00039 -0.00064 -0.00103 1.10010 D39 -0.97494 0.00001 -0.00049 -0.00074 -0.00123 -0.97617 D40 0.64712 -0.00001 -0.00085 -0.00163 -0.00248 0.64464 D41 2.81753 -0.00002 -0.00086 -0.00166 -0.00252 2.81501 D42 -1.38625 -0.00001 -0.00081 -0.00155 -0.00236 -1.38861 D43 2.86742 0.00000 -0.00095 -0.00165 -0.00260 2.86481 D44 -1.24536 0.00000 -0.00096 -0.00168 -0.00265 -1.24800 D45 0.83405 0.00000 -0.00091 -0.00157 -0.00248 0.83157 D46 -1.44310 0.00000 -0.00094 -0.00163 -0.00258 -1.44567 D47 0.72731 -0.00001 -0.00096 -0.00166 -0.00262 0.72470 D48 2.80672 0.00000 -0.00091 -0.00155 -0.00245 2.80427 D49 -1.27312 -0.00002 0.00079 -0.00103 -0.00024 -1.27335 D50 2.88931 -0.00002 0.00077 -0.00089 -0.00012 2.88919 D51 0.86078 0.00000 0.00082 -0.00084 -0.00002 0.86076 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006344 0.001800 NO RMS Displacement 0.001717 0.001200 NO Predicted change in Energy=-2.833733D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.985115 0.768715 -1.134001 2 6 0 -2.835184 0.100043 -0.286164 3 1 0 -3.320331 0.532229 0.589182 4 1 0 -3.310340 -0.852844 -0.515524 5 6 0 -1.346819 -0.111257 -0.036493 6 6 0 -0.694154 1.261683 0.209093 7 1 0 -1.264993 1.762856 0.994483 8 1 0 -0.835298 1.850661 -0.701030 9 6 0 0.779257 1.319617 0.614640 10 1 0 0.966652 0.764786 1.535843 11 1 0 1.016180 2.360969 0.843201 12 6 0 1.795408 0.877551 -0.421624 13 1 0 1.509545 1.171890 -1.430495 14 1 0 2.791492 1.248252 -0.188024 15 6 0 -1.141217 -1.062197 1.139986 16 1 0 -1.509125 -0.618627 2.066345 17 1 0 -0.088406 -1.309467 1.279796 18 1 0 -1.683607 -1.990291 0.962280 19 8 0 -0.851088 -0.698206 -1.237661 20 1 0 0.013421 -1.078836 -1.069563 21 8 0 1.913218 -0.568464 -0.506504 22 8 0 2.536132 -1.067900 0.521415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090151 0.000000 3 H 1.771342 1.090130 0.000000 4 H 1.765712 1.089207 1.771695 0.000000 5 C 2.159372 1.523881 2.168016 2.152868 0.000000 6 C 2.701003 2.485698 2.751977 3.441035 1.539885 7 H 2.911628 2.621165 2.429635 3.647664 2.140539 8 H 2.445359 2.690041 3.094882 3.670039 2.133632 9 C 4.187091 3.919565 4.174595 4.766724 2.644158 10 H 4.769124 4.267967 4.396416 5.011735 2.931183 11 H 4.738666 4.606545 4.713188 5.558192 3.531221 12 C 4.834535 4.697367 5.226066 5.391823 3.316573 13 H 4.522436 4.618985 5.274085 5.307355 3.427612 14 H 5.873161 5.743474 6.202509 6.461750 4.358537 15 C 3.453001 2.500846 2.755743 2.736721 1.526651 16 H 3.787543 2.794498 2.605178 3.156784 2.169262 17 H 4.305366 3.461754 3.783402 3.716523 2.179892 18 H 3.701410 2.693370 3.030046 2.474663 2.154471 19 O 2.591654 2.340765 3.308849 2.567745 1.425854 20 H 3.522615 3.180883 4.057200 3.377191 1.963083 21 O 5.116197 4.800289 5.459129 5.231302 3.325326 22 O 6.049605 5.555836 6.071505 5.941610 4.037788 6 7 8 9 10 6 C 0.000000 7 H 1.092643 0.000000 8 H 1.093225 1.751317 0.000000 9 C 1.529302 2.125958 2.149368 0.000000 10 H 2.182990 2.503887 3.070789 1.091590 0.000000 11 H 2.129734 2.363128 2.464353 1.092147 1.740691 12 C 2.596783 3.486428 2.818799 1.517178 2.128668 13 H 2.748200 3.732000 2.547772 2.176631 3.042964 14 H 3.508221 4.256549 3.712099 2.167592 2.556462 15 C 2.542999 2.831505 3.459432 3.104391 2.817389 16 H 2.765706 2.622967 3.769588 3.331806 2.885262 17 H 2.850289 3.302261 3.803673 2.847342 2.341203 18 H 3.481615 3.776558 4.270731 4.140295 3.865656 19 O 2.441083 3.348225 2.604792 3.187578 3.624479 20 H 2.759285 3.737626 3.072148 3.029129 3.331026 21 O 3.264951 4.217706 3.666654 2.471373 2.616243 22 O 3.994903 4.762933 4.623734 2.965728 2.617455 11 12 13 14 15 11 H 0.000000 12 C 2.099406 0.000000 13 H 2.612855 1.089117 0.000000 14 H 2.335229 1.088196 1.786884 0.000000 15 C 4.057155 3.850326 4.315676 4.750577 0.000000 16 H 4.092828 4.398691 4.954414 5.202185 1.090987 17 H 3.857826 3.350616 4.007026 4.121921 1.090459 18 H 5.122157 4.716275 5.091265 5.642506 1.089553 19 O 4.144300 3.186357 3.017786 4.261318 2.422781 20 H 4.061582 2.724473 2.726615 3.729629 2.493105 21 O 3.347829 1.453287 2.011354 2.042854 3.504893 22 O 3.764431 2.285338 3.143325 2.435790 3.729016 16 17 18 19 20 16 H 0.000000 17 H 1.764756 0.000000 18 H 1.769425 1.763237 0.000000 19 O 3.369837 2.700539 2.683712 0.000000 20 H 3.516228 2.362847 2.799829 0.959434 0.000000 21 O 4.281881 2.783245 4.137157 2.862309 2.046154 22 O 4.353477 2.742571 4.341816 3.834616 2.982516 21 22 21 O 0.000000 22 O 1.301566 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 -3.002335 0.767432 -1.075652 2 6 0 -2.832830 0.083257 -0.244027 3 1 0 -3.304885 0.494842 0.648243 4 1 0 -3.305896 -0.868145 -0.483643 5 6 0 -1.338873 -0.122787 -0.025275 6 6 0 -0.690746 1.249465 0.235691 7 1 0 -1.250544 1.731209 1.040935 8 1 0 -0.852076 1.855249 -0.659932 9 6 0 0.789336 1.309432 0.615856 10 1 0 0.996888 0.737885 1.522401 11 1 0 1.023628 2.347675 0.860689 12 6 0 1.789459 0.894742 -0.446978 13 1 0 1.483554 1.206907 -1.444550 14 1 0 2.787184 1.267543 -0.223966 15 6 0 -1.105960 -1.095252 1.128296 16 1 0 -1.459951 -0.672491 2.069686 17 1 0 -0.049227 -1.338059 1.244313 18 1 0 -1.645475 -2.023339 0.942010 19 8 0 -0.861116 -0.682624 -1.246501 20 1 0 0.008719 -1.060599 -1.101472 21 8 0 1.915035 -0.548491 -0.562537 22 8 0 2.559594 -1.063792 0.443983 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6383726 1.0472636 0.9571369 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 508.9543721127 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 = 508.9384637049 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r032-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000188 -0.000022 -0.000246 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045979944 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001198 0.000001171 -0.000005021 2 6 0.000003004 -0.000012633 -0.000006806 3 1 0.000000406 -0.000000793 0.000002589 4 1 -0.000008143 -0.000003554 0.000001341 5 6 -0.000016959 0.000040145 0.000070447 6 6 -0.000015245 -0.000011768 -0.000006370 7 1 -0.000000798 0.000008807 0.000004707 8 1 -0.000000466 0.000009518 -0.000003305 9 6 0.000009858 -0.000023780 -0.000015014 10 1 0.000002715 0.000001769 0.000017566 11 1 -0.000002586 0.000008575 0.000004647 12 6 0.000017238 0.000074150 -0.000018670 13 1 -0.000000267 -0.000000676 -0.000008730 14 1 0.000001011 -0.000009671 0.000006146 15 6 0.000009046 -0.000009767 -0.000011041 16 1 -0.000002229 -0.000001891 0.000010013 17 1 0.000002366 -0.000000777 0.000006949 18 1 -0.000001027 -0.000005750 0.000000813 19 8 0.000008169 -0.000012177 -0.000062106 20 1 -0.000002317 -0.000016668 0.000004413 21 8 0.000015708 -0.000046733 0.000044596 22 8 -0.000018282 0.000012504 -0.000037163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074150 RMS 0.000020088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062439 RMS 0.000011162 Search for a local minimum. Step number 11 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 3 2 5 4 6 7 8 9 10 11 DE= -3.33D-07 DEPred=-2.83D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.25D-02 DXMaxT set to 2.12D-01 ITU= 0 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00201 0.00313 0.00350 0.00507 0.00616 Eigenvalues --- 0.00845 0.01717 0.03204 0.03617 0.04598 Eigenvalues --- 0.04750 0.04785 0.05316 0.05430 0.05496 Eigenvalues --- 0.05544 0.05636 0.05683 0.06860 0.07109 Eigenvalues --- 0.09087 0.09323 0.11843 0.12813 0.13476 Eigenvalues --- 0.14009 0.15958 0.15974 0.16000 0.16019 Eigenvalues --- 0.16028 0.16125 0.16368 0.16836 0.17371 Eigenvalues --- 0.22669 0.23881 0.27385 0.28148 0.28397 Eigenvalues --- 0.29183 0.29715 0.30243 0.33898 0.33932 Eigenvalues --- 0.33976 0.34145 0.34218 0.34257 0.34310 Eigenvalues --- 0.34349 0.34388 0.34488 0.34570 0.34929 Eigenvalues --- 0.36465 0.41522 0.52927 0.55445 0.61691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.63498589D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01653 0.01553 -0.06602 0.03541 -0.00145 Iteration 1 RMS(Cart)= 0.00028991 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06009 0.00001 0.00000 0.00001 0.00001 2.06010 R2 2.06005 0.00000 0.00000 0.00000 0.00000 2.06005 R3 2.05830 0.00001 0.00000 0.00001 0.00001 2.05832 R4 2.87972 0.00001 0.00003 -0.00002 0.00001 2.87973 R5 2.90996 0.00002 0.00000 0.00004 0.00003 2.90999 R6 2.88495 0.00002 0.00001 0.00002 0.00003 2.88498 R7 2.69447 0.00006 0.00002 0.00015 0.00017 2.69464 R8 2.06480 0.00001 0.00000 0.00002 0.00002 2.06481 R9 2.06590 0.00001 0.00000 0.00001 0.00001 2.06591 R10 2.88996 0.00003 0.00000 0.00006 0.00006 2.89002 R11 2.06281 0.00001 0.00000 0.00003 0.00003 2.06284 R12 2.06386 0.00001 0.00000 0.00001 0.00001 2.06387 R13 2.86705 0.00001 0.00001 0.00002 0.00003 2.86708 R14 2.05813 0.00001 0.00000 0.00001 0.00001 2.05814 R15 2.05639 0.00000 0.00000 -0.00001 -0.00001 2.05638 R16 2.74631 0.00004 0.00001 0.00010 0.00011 2.74642 R17 2.06167 0.00001 0.00000 0.00002 0.00002 2.06168 R18 2.06067 0.00000 0.00001 0.00000 0.00000 2.06067 R19 2.05896 0.00001 0.00000 0.00001 0.00001 2.05897 R20 1.81307 0.00001 0.00000 0.00000 0.00000 1.81307 R21 2.45960 -0.00004 0.00000 -0.00003 -0.00003 2.45957 A1 1.89664 0.00000 -0.00001 0.00000 0.00000 1.89664 A2 1.88898 0.00000 -0.00001 0.00000 -0.00001 1.88897 A3 1.92495 0.00000 0.00000 -0.00003 -0.00002 1.92493 A4 1.89840 0.00000 -0.00001 -0.00001 -0.00001 1.89839 A5 1.93700 0.00000 0.00001 -0.00003 -0.00002 1.93698 A6 1.91694 0.00001 0.00000 0.00006 0.00007 1.91701 A7 1.89280 0.00000 0.00001 0.00003 0.00005 1.89284 A8 1.92215 0.00000 0.00002 -0.00001 0.00002 1.92216 A9 1.83240 -0.00001 0.00003 -0.00014 -0.00011 1.83229 A10 1.95560 0.00000 -0.00004 0.00014 0.00010 1.95570 A11 1.93266 0.00001 -0.00001 -0.00004 -0.00005 1.93260 A12 1.92405 0.00000 -0.00001 -0.00001 -0.00001 1.92404 A13 1.87775 -0.00001 -0.00001 0.00005 0.00004 1.87779 A14 1.86800 0.00000 0.00002 0.00001 0.00003 1.86804 A15 2.07649 0.00003 -0.00003 0.00006 0.00003 2.07652 A16 1.85859 0.00000 0.00000 -0.00005 -0.00004 1.85855 A17 1.87062 -0.00001 0.00000 -0.00003 -0.00003 1.87059 A18 1.90154 -0.00001 0.00002 -0.00005 -0.00003 1.90151 A19 1.94973 -0.00001 -0.00001 0.00001 -0.00001 1.94973 A20 1.87614 -0.00001 0.00001 -0.00005 -0.00004 1.87610 A21 2.04106 0.00002 0.00000 0.00007 0.00006 2.04112 A22 1.84501 0.00000 0.00000 -0.00008 -0.00008 1.84493 A23 1.88949 0.00000 -0.00001 0.00004 0.00003 1.88952 A24 1.84987 -0.00001 0.00002 0.00000 0.00002 1.84989 A25 1.95860 0.00001 -0.00001 0.00010 0.00009 1.95869 A26 1.94678 0.00001 0.00001 0.00003 0.00004 1.94682 A27 1.96503 -0.00002 0.00000 -0.00016 -0.00016 1.96488 A28 1.92521 0.00000 0.00000 0.00010 0.00010 1.92531 A29 1.80912 0.00000 -0.00001 -0.00002 -0.00003 1.80909 A30 1.85177 0.00000 0.00001 -0.00006 -0.00005 1.85172 A31 1.93443 0.00000 0.00000 0.00001 0.00000 1.93443 A32 1.94989 0.00001 0.00000 0.00007 0.00006 1.94995 A33 1.91543 0.00000 0.00001 -0.00001 0.00001 1.91544 A34 1.88485 -0.00001 -0.00001 -0.00003 -0.00004 1.88481 A35 1.89330 0.00000 0.00000 -0.00004 -0.00004 1.89326 A36 1.88429 0.00000 0.00000 0.00000 0.00000 1.88429 A37 1.90603 0.00000 0.00003 -0.00004 -0.00001 1.90602 A38 1.95462 0.00001 0.00003 -0.00004 -0.00001 1.95461 D1 1.00856 0.00000 0.00003 0.00029 0.00031 1.00887 D2 -3.12893 0.00000 0.00000 0.00048 0.00048 -3.12845 D3 -1.05795 0.00000 0.00002 0.00039 0.00041 -1.05754 D4 -1.09432 0.00000 0.00003 0.00032 0.00035 -1.09397 D5 1.05138 0.00001 0.00000 0.00051 0.00051 1.05189 D6 3.12236 0.00000 0.00002 0.00043 0.00044 3.12280 D7 3.08906 0.00000 0.00002 0.00031 0.00033 3.08939 D8 -1.04842 0.00001 0.00000 0.00050 0.00049 -1.04793 D9 1.02255 0.00000 0.00001 0.00041 0.00043 1.02298 D10 0.91457 0.00000 -0.00012 0.00010 -0.00002 0.91456 D11 -1.07703 0.00001 -0.00013 0.00013 0.00000 -1.07703 D12 3.04360 0.00000 -0.00015 0.00015 -0.00001 3.04359 D13 -1.21076 0.00000 -0.00013 0.00000 -0.00013 -1.21089 D14 3.08082 0.00000 -0.00014 0.00002 -0.00012 3.08071 D15 0.91826 0.00000 -0.00016 0.00004 -0.00012 0.91814 D16 2.91639 0.00000 -0.00008 -0.00007 -0.00015 2.91624 D17 0.92479 0.00000 -0.00010 -0.00004 -0.00014 0.92465 D18 -1.23777 -0.00001 -0.00012 -0.00002 -0.00014 -1.23791 D19 -1.13675 0.00000 0.00017 0.00016 0.00034 -1.13641 D20 3.04349 0.00000 0.00019 0.00015 0.00034 3.04384 D21 0.95408 0.00000 0.00018 0.00011 0.00029 0.95437 D22 0.97168 0.00000 0.00018 0.00030 0.00047 0.97215 D23 -1.13126 0.00000 0.00019 0.00028 0.00048 -1.13079 D24 3.06251 0.00000 0.00018 0.00024 0.00043 3.06294 D25 3.13254 0.00001 0.00013 0.00034 0.00047 3.13301 D26 1.02960 0.00001 0.00015 0.00032 0.00047 1.03007 D27 -1.05982 0.00001 0.00014 0.00029 0.00042 -1.05939 D28 -2.86969 0.00001 0.00016 0.00110 0.00126 -2.86842 D29 1.37410 0.00001 0.00014 0.00116 0.00130 1.37540 D30 -0.79999 0.00001 0.00020 0.00101 0.00121 -0.79878 D31 -1.02051 0.00000 0.00023 -0.00035 -0.00013 -1.02064 D32 -3.03703 0.00001 0.00023 -0.00023 0.00000 -3.03703 D33 1.16990 0.00001 0.00020 -0.00024 -0.00003 1.16986 D34 1.11207 0.00000 0.00019 -0.00027 -0.00008 1.11199 D35 -0.90444 0.00001 0.00019 -0.00015 0.00004 -0.90440 D36 -2.98071 0.00001 0.00017 -0.00016 0.00001 -2.98070 D37 3.11661 -0.00001 0.00020 -0.00037 -0.00016 3.11645 D38 1.10010 0.00000 0.00020 -0.00024 -0.00004 1.10006 D39 -0.97617 0.00000 0.00018 -0.00025 -0.00007 -0.97624 D40 0.64464 0.00000 0.00002 0.00008 0.00010 0.64474 D41 2.81501 0.00001 0.00001 0.00031 0.00032 2.81533 D42 -1.38861 0.00000 0.00004 0.00014 0.00018 -1.38843 D43 2.86481 0.00000 0.00000 0.00017 0.00017 2.86498 D44 -1.24800 0.00001 -0.00001 0.00040 0.00039 -1.24761 D45 0.83157 0.00000 0.00001 0.00023 0.00025 0.83182 D46 -1.44567 0.00000 0.00000 0.00009 0.00010 -1.44558 D47 0.72470 0.00001 0.00000 0.00033 0.00032 0.72502 D48 2.80427 0.00000 0.00002 0.00016 0.00018 2.80444 D49 -1.27335 0.00000 0.00002 -0.00011 -0.00009 -1.27344 D50 2.88919 0.00000 0.00004 -0.00014 -0.00010 2.88909 D51 0.86076 0.00000 0.00004 -0.00022 -0.00017 0.86059 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001530 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-4.561793D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5239 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5399 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5267 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4259 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.0926 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0932 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5293 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0916 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0921 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5172 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0882 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4533 -DE/DX = 0.0 ! ! R17 R(15,16) 1.091 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0905 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0896 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9594 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3016 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6696 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2306 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2916 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7705 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9822 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.8323 -DE/DX = 0.0 ! ! A7 A(2,5,6) 108.4493 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.1308 -DE/DX = 0.0 ! ! A9 A(2,5,19) 104.9886 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.0478 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.733 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.2402 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.5873 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.0287 -DE/DX = 0.0 ! ! A15 A(5,6,9) 118.9744 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.4896 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.1788 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.9504 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.7115 -DE/DX = 0.0 ! ! A20 A(6,9,11) 107.4951 -DE/DX = 0.0 ! ! A21 A(6,9,12) 116.9442 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.7111 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.2599 -DE/DX = 0.0 ! ! A24 A(11,9,12) 105.9899 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.2195 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.5424 -DE/DX = 0.0 ! ! A27 A(9,12,21) 112.5881 -DE/DX = 0.0 ! ! A28 A(13,12,14) 110.3064 -DE/DX = 0.0 ! ! A29 A(13,12,21) 103.6551 -DE/DX = 0.0 ! ! A30 A(14,12,21) 106.0984 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.8346 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.7202 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.7463 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.9937 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.4781 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9616 -DE/DX = 0.0 ! ! A37 A(5,19,20) 109.2074 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.9915 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 57.7861 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.2744 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -60.6161 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.6999 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.2396 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 178.8979 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 176.9903 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.0702 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 58.5881 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 52.4012 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -61.7092 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 174.3852 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -69.3714 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 176.5183 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 52.6126 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 167.0969 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 52.9865 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -70.9191 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -65.131 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 174.3794 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.6647 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 55.6731 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -64.8165 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 175.4688 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.4813 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 58.9916 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.7231 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -164.4209 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 78.7301 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -45.8363 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -58.4709 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -174.0088 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 67.0301 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 63.7171 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -51.8208 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -170.7819 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 178.5687 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 63.0308 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) -55.9303 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 36.9349 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 161.288 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) -79.5613 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 164.1418 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -71.5052 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) 47.6455 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -82.831 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 41.522 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 160.6727 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -72.9577 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 165.5384 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) 49.3179 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.985115 0.768715 -1.134001 2 6 0 -2.835184 0.100043 -0.286164 3 1 0 -3.320331 0.532229 0.589182 4 1 0 -3.310340 -0.852844 -0.515524 5 6 0 -1.346819 -0.111257 -0.036493 6 6 0 -0.694154 1.261683 0.209093 7 1 0 -1.264993 1.762856 0.994483 8 1 0 -0.835298 1.850661 -0.701030 9 6 0 0.779257 1.319617 0.614640 10 1 0 0.966652 0.764786 1.535843 11 1 0 1.016180 2.360969 0.843201 12 6 0 1.795408 0.877551 -0.421624 13 1 0 1.509545 1.171890 -1.430495 14 1 0 2.791492 1.248252 -0.188024 15 6 0 -1.141217 -1.062197 1.139986 16 1 0 -1.509125 -0.618627 2.066345 17 1 0 -0.088406 -1.309467 1.279796 18 1 0 -1.683607 -1.990291 0.962280 19 8 0 -0.851088 -0.698206 -1.237661 20 1 0 0.013421 -1.078836 -1.069563 21 8 0 1.913218 -0.568464 -0.506504 22 8 0 2.536132 -1.067900 0.521415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090151 0.000000 3 H 1.771342 1.090130 0.000000 4 H 1.765712 1.089207 1.771695 0.000000 5 C 2.159372 1.523881 2.168016 2.152868 0.000000 6 C 2.701003 2.485698 2.751977 3.441035 1.539885 7 H 2.911628 2.621165 2.429635 3.647664 2.140539 8 H 2.445359 2.690041 3.094882 3.670039 2.133632 9 C 4.187091 3.919565 4.174595 4.766724 2.644158 10 H 4.769124 4.267967 4.396416 5.011735 2.931183 11 H 4.738666 4.606545 4.713188 5.558192 3.531221 12 C 4.834535 4.697367 5.226066 5.391823 3.316573 13 H 4.522436 4.618985 5.274085 5.307355 3.427612 14 H 5.873161 5.743474 6.202509 6.461750 4.358537 15 C 3.453001 2.500846 2.755743 2.736721 1.526651 16 H 3.787543 2.794498 2.605178 3.156784 2.169262 17 H 4.305366 3.461754 3.783402 3.716523 2.179892 18 H 3.701410 2.693370 3.030046 2.474663 2.154471 19 O 2.591654 2.340765 3.308849 2.567745 1.425854 20 H 3.522615 3.180883 4.057200 3.377191 1.963083 21 O 5.116197 4.800289 5.459129 5.231302 3.325326 22 O 6.049605 5.555836 6.071505 5.941610 4.037788 6 7 8 9 10 6 C 0.000000 7 H 1.092643 0.000000 8 H 1.093225 1.751317 0.000000 9 C 1.529302 2.125958 2.149368 0.000000 10 H 2.182990 2.503887 3.070789 1.091590 0.000000 11 H 2.129734 2.363128 2.464353 1.092147 1.740691 12 C 2.596783 3.486428 2.818799 1.517178 2.128668 13 H 2.748200 3.732000 2.547772 2.176631 3.042964 14 H 3.508221 4.256549 3.712099 2.167592 2.556462 15 C 2.542999 2.831505 3.459432 3.104391 2.817389 16 H 2.765706 2.622967 3.769588 3.331806 2.885262 17 H 2.850289 3.302261 3.803673 2.847342 2.341203 18 H 3.481615 3.776558 4.270731 4.140295 3.865656 19 O 2.441083 3.348225 2.604792 3.187578 3.624479 20 H 2.759285 3.737626 3.072148 3.029129 3.331026 21 O 3.264951 4.217706 3.666654 2.471373 2.616243 22 O 3.994903 4.762933 4.623734 2.965728 2.617455 11 12 13 14 15 11 H 0.000000 12 C 2.099406 0.000000 13 H 2.612855 1.089117 0.000000 14 H 2.335229 1.088196 1.786884 0.000000 15 C 4.057155 3.850326 4.315676 4.750577 0.000000 16 H 4.092828 4.398691 4.954414 5.202185 1.090987 17 H 3.857826 3.350616 4.007026 4.121921 1.090459 18 H 5.122157 4.716275 5.091265 5.642506 1.089553 19 O 4.144300 3.186357 3.017786 4.261318 2.422781 20 H 4.061582 2.724473 2.726615 3.729629 2.493105 21 O 3.347829 1.453287 2.011354 2.042854 3.504893 22 O 3.764431 2.285338 3.143325 2.435790 3.729016 16 17 18 19 20 16 H 0.000000 17 H 1.764756 0.000000 18 H 1.769425 1.763237 0.000000 19 O 3.369837 2.700539 2.683712 0.000000 20 H 3.516228 2.362847 2.799829 0.959434 0.000000 21 O 4.281881 2.783245 4.137157 2.862309 2.046154 22 O 4.353477 2.742571 4.341816 3.834616 2.982516 21 22 21 O 0.000000 22 O 1.301566 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 -3.002335 0.767432 -1.075652 2 6 0 -2.832830 0.083257 -0.244027 3 1 0 -3.304885 0.494842 0.648243 4 1 0 -3.305896 -0.868145 -0.483643 5 6 0 -1.338873 -0.122787 -0.025275 6 6 0 -0.690746 1.249465 0.235691 7 1 0 -1.250544 1.731209 1.040935 8 1 0 -0.852076 1.855249 -0.659932 9 6 0 0.789336 1.309432 0.615856 10 1 0 0.996888 0.737885 1.522401 11 1 0 1.023628 2.347675 0.860689 12 6 0 1.789459 0.894742 -0.446978 13 1 0 1.483554 1.206907 -1.444550 14 1 0 2.787184 1.267543 -0.223966 15 6 0 -1.105960 -1.095252 1.128296 16 1 0 -1.459951 -0.672491 2.069686 17 1 0 -0.049227 -1.338059 1.244313 18 1 0 -1.645475 -2.023339 0.942010 19 8 0 -0.861116 -0.682624 -1.246501 20 1 0 0.008719 -1.060599 -1.101472 21 8 0 1.915035 -0.548491 -0.562537 22 8 0 2.559594 -1.063792 0.443983 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6383726 1.0472636 0.9571369 ********************************************************************** 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 -- -19.38691 -19.33464 -19.24165 -10.35856 -10.34493 Alpha occ. eigenvalues -- -10.30375 -10.28870 -10.27392 -10.26925 -1.32078 Alpha occ. eigenvalues -- -1.12223 -0.99876 -0.91207 -0.86593 -0.79361 Alpha occ. eigenvalues -- -0.78739 -0.71701 -0.66300 -0.63473 -0.61596 Alpha occ. eigenvalues -- -0.60149 -0.58639 -0.54990 -0.54121 -0.52284 Alpha occ. eigenvalues -- -0.51292 -0.48728 -0.47470 -0.46634 -0.45792 Alpha occ. eigenvalues -- -0.44567 -0.43355 -0.42674 -0.39889 -0.38141 Alpha occ. eigenvalues -- -0.37620 -0.35250 Alpha virt. eigenvalues -- 0.02657 0.03503 0.03884 0.04105 0.05198 Alpha virt. eigenvalues -- 0.05480 0.05762 0.06031 0.06288 0.07556 Alpha virt. eigenvalues -- 0.07936 0.08153 0.08546 0.10118 0.10802 Alpha virt. eigenvalues -- 0.11252 0.11334 0.11819 0.12045 0.12774 Alpha virt. eigenvalues -- 0.12899 0.13345 0.13537 0.14207 0.14318 Alpha virt. eigenvalues -- 0.14573 0.14948 0.15853 0.15939 0.16531 Alpha virt. eigenvalues -- 0.16835 0.17200 0.17998 0.18065 0.18909 Alpha virt. eigenvalues -- 0.19119 0.20204 0.21090 0.21606 0.21751 Alpha virt. eigenvalues -- 0.22515 0.22658 0.22930 0.23606 0.23960 Alpha virt. eigenvalues -- 0.24806 0.25043 0.25504 0.26119 0.26314 Alpha virt. eigenvalues -- 0.26701 0.27196 0.27943 0.28509 0.28875 Alpha virt. eigenvalues -- 0.29014 0.29664 0.30030 0.30396 0.30680 Alpha virt. eigenvalues -- 0.30865 0.31147 0.32058 0.32800 0.33235 Alpha virt. eigenvalues -- 0.34259 0.34411 0.35091 0.35308 0.35830 Alpha virt. eigenvalues -- 0.35997 0.36599 0.36805 0.38008 0.38155 Alpha virt. eigenvalues -- 0.38747 0.38968 0.39333 0.40007 0.40343 Alpha virt. eigenvalues -- 0.40533 0.41175 0.41283 0.41989 0.42430 Alpha virt. eigenvalues -- 0.42614 0.43655 0.44145 0.44362 0.44736 Alpha virt. eigenvalues -- 0.44914 0.45306 0.45809 0.45892 0.46307 Alpha virt. eigenvalues -- 0.47363 0.48053 0.48337 0.48406 0.49214 Alpha virt. eigenvalues -- 0.50002 0.50533 0.50856 0.51271 0.52100 Alpha virt. eigenvalues -- 0.52301 0.52718 0.53101 0.53497 0.53808 Alpha virt. eigenvalues -- 0.54343 0.54956 0.55558 0.56093 0.56275 Alpha virt. eigenvalues -- 0.56339 0.57271 0.58022 0.58666 0.59129 Alpha virt. eigenvalues -- 0.59907 0.60230 0.60485 0.61259 0.61654 Alpha virt. eigenvalues -- 0.61918 0.62862 0.63251 0.63927 0.64534 Alpha virt. eigenvalues -- 0.65015 0.65184 0.66319 0.66993 0.67549 Alpha virt. eigenvalues -- 0.68120 0.69351 0.70800 0.71401 0.72197 Alpha virt. eigenvalues -- 0.72317 0.72921 0.73485 0.73980 0.74986 Alpha virt. eigenvalues -- 0.75496 0.76056 0.76233 0.76710 0.77706 Alpha virt. eigenvalues -- 0.78702 0.79538 0.80276 0.81157 0.81241 Alpha virt. eigenvalues -- 0.82623 0.83010 0.83441 0.84312 0.84473 Alpha virt. eigenvalues -- 0.84951 0.85731 0.85965 0.87133 0.87317 Alpha virt. eigenvalues -- 0.87859 0.88556 0.89642 0.90049 0.90375 Alpha virt. eigenvalues -- 0.90938 0.91753 0.91990 0.92191 0.93115 Alpha virt. eigenvalues -- 0.93557 0.94000 0.95057 0.95157 0.95289 Alpha virt. eigenvalues -- 0.95905 0.96832 0.97928 0.98438 0.99047 Alpha virt. eigenvalues -- 0.99299 1.00026 1.00595 1.01450 1.02113 Alpha virt. eigenvalues -- 1.02595 1.03322 1.03809 1.04774 1.05173 Alpha virt. eigenvalues -- 1.05703 1.06100 1.07163 1.07458 1.07767 Alpha virt. eigenvalues -- 1.08235 1.09190 1.09991 1.10472 1.10848 Alpha virt. eigenvalues -- 1.11967 1.12134 1.12803 1.14119 1.14374 Alpha virt. eigenvalues -- 1.15010 1.15385 1.15811 1.16905 1.17637 Alpha virt. eigenvalues -- 1.17896 1.18286 1.19641 1.19821 1.21013 Alpha virt. eigenvalues -- 1.21307 1.21852 1.22280 1.23388 1.24276 Alpha virt. eigenvalues -- 1.25537 1.26250 1.26579 1.27367 1.27981 Alpha virt. eigenvalues -- 1.29414 1.29999 1.30832 1.31767 1.32938 Alpha virt. eigenvalues -- 1.33238 1.33956 1.34322 1.35039 1.36543 Alpha virt. eigenvalues -- 1.37106 1.37284 1.38035 1.38321 1.40482 Alpha virt. eigenvalues -- 1.40680 1.41158 1.41701 1.42294 1.43655 Alpha virt. eigenvalues -- 1.44463 1.45174 1.45448 1.46153 1.46872 Alpha virt. eigenvalues -- 1.47736 1.48486 1.48932 1.49508 1.49840 Alpha virt. eigenvalues -- 1.51168 1.51448 1.52710 1.53537 1.53725 Alpha virt. eigenvalues -- 1.54749 1.55179 1.56013 1.56312 1.58678 Alpha virt. eigenvalues -- 1.58951 1.59688 1.60048 1.60394 1.61234 Alpha virt. eigenvalues -- 1.61436 1.61910 1.62465 1.63652 1.64048 Alpha virt. eigenvalues -- 1.65169 1.65420 1.66104 1.66661 1.67322 Alpha virt. eigenvalues -- 1.68036 1.68648 1.68749 1.69829 1.70208 Alpha virt. eigenvalues -- 1.70849 1.71135 1.72405 1.73459 1.74184 Alpha virt. eigenvalues -- 1.74877 1.75908 1.76444 1.77158 1.77706 Alpha virt. eigenvalues -- 1.78904 1.79631 1.80128 1.80301 1.81477 Alpha virt. eigenvalues -- 1.82374 1.82587 1.83558 1.85222 1.85651 Alpha virt. eigenvalues -- 1.86348 1.86547 1.87952 1.88961 1.89342 Alpha virt. eigenvalues -- 1.90390 1.90471 1.92156 1.92750 1.93193 Alpha virt. eigenvalues -- 1.94361 1.95313 1.96566 1.96975 1.97467 Alpha virt. eigenvalues -- 1.98572 1.98766 2.01953 2.02078 2.02664 Alpha virt. eigenvalues -- 2.03841 2.05438 2.06417 2.06735 2.07590 Alpha virt. eigenvalues -- 2.08428 2.09848 2.10364 2.10815 2.12841 Alpha virt. eigenvalues -- 2.13811 2.14772 2.15024 2.15799 2.16290 Alpha virt. eigenvalues -- 2.17200 2.18748 2.19315 2.19683 2.21418 Alpha virt. eigenvalues -- 2.21699 2.22259 2.22570 2.24106 2.25284 Alpha virt. eigenvalues -- 2.27243 2.27900 2.28781 2.29504 2.29861 Alpha virt. eigenvalues -- 2.30948 2.32319 2.33538 2.33776 2.34720 Alpha virt. eigenvalues -- 2.35843 2.37887 2.39051 2.40250 2.41576 Alpha virt. eigenvalues -- 2.43571 2.45214 2.46401 2.47077 2.47649 Alpha virt. eigenvalues -- 2.48608 2.49373 2.50261 2.51429 2.54025 Alpha virt. eigenvalues -- 2.55700 2.56632 2.59205 2.61539 2.63339 Alpha virt. eigenvalues -- 2.64072 2.67040 2.68423 2.69702 2.72613 Alpha virt. eigenvalues -- 2.72913 2.76234 2.77372 2.79464 2.81332 Alpha virt. eigenvalues -- 2.84515 2.86912 2.87611 2.88428 2.89921 Alpha virt. eigenvalues -- 2.93585 2.93728 2.96123 2.98336 3.00747 Alpha virt. eigenvalues -- 3.02621 3.04246 3.06725 3.07643 3.09589 Alpha virt. eigenvalues -- 3.10957 3.13039 3.15405 3.17967 3.20102 Alpha virt. eigenvalues -- 3.21699 3.24035 3.27475 3.30121 3.30787 Alpha virt. eigenvalues -- 3.32581 3.34091 3.36578 3.37173 3.37750 Alpha virt. eigenvalues -- 3.39028 3.39270 3.40996 3.41861 3.43495 Alpha virt. eigenvalues -- 3.43827 3.45753 3.47113 3.48734 3.49776 Alpha virt. eigenvalues -- 3.50259 3.50673 3.52299 3.54002 3.54700 Alpha virt. eigenvalues -- 3.55864 3.57341 3.58131 3.59176 3.60461 Alpha virt. eigenvalues -- 3.61018 3.62321 3.62893 3.63550 3.64832 Alpha virt. eigenvalues -- 3.66038 3.67003 3.68160 3.68950 3.69446 Alpha virt. eigenvalues -- 3.71063 3.72777 3.74179 3.74844 3.75566 Alpha virt. eigenvalues -- 3.76092 3.77768 3.79108 3.79569 3.81172 Alpha virt. eigenvalues -- 3.82797 3.82975 3.83519 3.84312 3.84476 Alpha virt. eigenvalues -- 3.86684 3.87572 3.89629 3.90496 3.91921 Alpha virt. eigenvalues -- 3.92760 3.93301 3.95577 3.96701 3.97004 Alpha virt. eigenvalues -- 3.98511 4.00034 4.01187 4.01764 4.04189 Alpha virt. eigenvalues -- 4.05764 4.06348 4.07176 4.08292 4.09936 Alpha virt. eigenvalues -- 4.10792 4.12014 4.12848 4.13467 4.14935 Alpha virt. eigenvalues -- 4.16241 4.17187 4.18344 4.19980 4.20986 Alpha virt. eigenvalues -- 4.21360 4.23944 4.25546 4.26715 4.27942 Alpha virt. eigenvalues -- 4.28497 4.30062 4.30544 4.31779 4.34205 Alpha virt. eigenvalues -- 4.35708 4.36921 4.38921 4.42608 4.42711 Alpha virt. eigenvalues -- 4.43363 4.44515 4.44994 4.46396 4.48859 Alpha virt. eigenvalues -- 4.50169 4.50898 4.52414 4.54745 4.55057 Alpha virt. eigenvalues -- 4.56844 4.57774 4.59066 4.60954 4.62143 Alpha virt. eigenvalues -- 4.64586 4.65133 4.66442 4.67690 4.69014 Alpha virt. eigenvalues -- 4.69981 4.71055 4.72456 4.73887 4.75757 Alpha virt. eigenvalues -- 4.76596 4.77204 4.79639 4.80667 4.82031 Alpha virt. eigenvalues -- 4.84049 4.84339 4.85675 4.88385 4.89400 Alpha virt. eigenvalues -- 4.90808 4.91433 4.93296 4.95269 4.96367 Alpha virt. eigenvalues -- 4.99210 5.01320 5.02866 5.03790 5.05196 Alpha virt. eigenvalues -- 5.06388 5.07687 5.08573 5.10125 5.11889 Alpha virt. eigenvalues -- 5.12757 5.14211 5.16493 5.16937 5.18218 Alpha virt. eigenvalues -- 5.19133 5.19601 5.22124 5.23016 5.23267 Alpha virt. eigenvalues -- 5.25206 5.26668 5.28265 5.29607 5.30521 Alpha virt. eigenvalues -- 5.32379 5.33767 5.35261 5.36865 5.37292 Alpha virt. eigenvalues -- 5.40107 5.40746 5.42502 5.43856 5.46093 Alpha virt. eigenvalues -- 5.46344 5.49190 5.50376 5.53154 5.57158 Alpha virt. eigenvalues -- 5.58854 5.61590 5.62287 5.63174 5.65539 Alpha virt. eigenvalues -- 5.67344 5.71441 5.72568 5.76653 5.81475 Alpha virt. eigenvalues -- 5.83679 5.84930 5.87100 5.88756 5.91277 Alpha virt. eigenvalues -- 5.92228 5.95227 5.96734 5.99376 6.01076 Alpha virt. eigenvalues -- 6.01905 6.03369 6.05085 6.08470 6.13058 Alpha virt. eigenvalues -- 6.14987 6.16204 6.20998 6.26434 6.28505 Alpha virt. eigenvalues -- 6.30883 6.32236 6.39641 6.47659 6.49922 Alpha virt. eigenvalues -- 6.53091 6.55418 6.59403 6.62425 6.64818 Alpha virt. eigenvalues -- 6.66864 6.68842 6.70198 6.72181 6.74117 Alpha virt. eigenvalues -- 6.76161 6.77407 6.80828 6.82706 6.83296 Alpha virt. eigenvalues -- 6.88610 6.92364 6.97385 7.00709 7.11768 Alpha virt. eigenvalues -- 7.12949 7.14276 7.18693 7.24571 7.26859 Alpha virt. eigenvalues -- 7.28145 7.32570 7.37149 7.42506 7.43430 Alpha virt. eigenvalues -- 7.58223 7.75625 7.76480 7.93068 8.04026 Alpha virt. eigenvalues -- 8.28936 8.38130 13.36047 15.20137 16.86296 Alpha virt. eigenvalues -- 17.44161 17.49971 17.93841 18.20864 18.44735 Alpha virt. eigenvalues -- 19.49516 Beta occ. eigenvalues -- -19.37824 -19.31774 -19.24154 -10.35889 -10.34493 Beta occ. eigenvalues -- -10.30347 -10.28871 -10.27392 -10.26925 -1.29257 Beta occ. eigenvalues -- -1.12188 -0.96875 -0.90827 -0.86036 -0.79318 Beta occ. eigenvalues -- -0.78202 -0.71165 -0.66115 -0.61441 -0.60560 Beta occ. eigenvalues -- -0.58691 -0.57341 -0.54121 -0.53215 -0.51332 Beta occ. eigenvalues -- -0.50202 -0.48306 -0.47146 -0.46602 -0.44729 Beta occ. eigenvalues -- -0.44438 -0.42844 -0.42391 -0.39758 -0.36206 Beta occ. eigenvalues -- -0.35337 Beta virt. eigenvalues -- -0.04576 0.02702 0.03542 0.03895 0.04134 Beta virt. eigenvalues -- 0.05249 0.05494 0.05777 0.06044 0.06314 Beta virt. eigenvalues -- 0.07597 0.07952 0.08179 0.08551 0.10209 Beta virt. eigenvalues -- 0.10854 0.11272 0.11382 0.11831 0.12133 Beta virt. eigenvalues -- 0.12866 0.13018 0.13366 0.13583 0.14234 Beta virt. eigenvalues -- 0.14346 0.14639 0.14989 0.15914 0.16005 Beta virt. eigenvalues -- 0.16641 0.16994 0.17344 0.18052 0.18159 Beta virt. eigenvalues -- 0.18994 0.19191 0.20286 0.21154 0.21731 Beta virt. eigenvalues -- 0.22060 0.22565 0.22719 0.23054 0.23781 Beta virt. eigenvalues -- 0.24261 0.24867 0.25382 0.25565 0.26291 Beta virt. eigenvalues -- 0.26399 0.26793 0.27284 0.27982 0.28554 Beta virt. eigenvalues -- 0.28932 0.29062 0.29766 0.30045 0.30452 Beta virt. eigenvalues -- 0.30740 0.31045 0.31199 0.32098 0.32835 Beta virt. eigenvalues -- 0.33270 0.34294 0.34470 0.35106 0.35358 Beta virt. eigenvalues -- 0.35863 0.36091 0.36616 0.36860 0.38042 Beta virt. eigenvalues -- 0.38177 0.38771 0.38998 0.39369 0.40023 Beta virt. eigenvalues -- 0.40380 0.40553 0.41223 0.41296 0.42031 Beta virt. eigenvalues -- 0.42444 0.42673 0.43685 0.44179 0.44364 Beta virt. eigenvalues -- 0.44745 0.44939 0.45389 0.45836 0.45985 Beta virt. eigenvalues -- 0.46300 0.47376 0.48082 0.48380 0.48428 Beta virt. eigenvalues -- 0.49263 0.50032 0.50560 0.50928 0.51322 Beta virt. eigenvalues -- 0.52200 0.52366 0.52751 0.53149 0.53545 Beta virt. eigenvalues -- 0.53820 0.54363 0.54979 0.55589 0.56158 Beta virt. eigenvalues -- 0.56285 0.56379 0.57300 0.58042 0.58683 Beta virt. eigenvalues -- 0.59165 0.59974 0.60241 0.60525 0.61298 Beta virt. eigenvalues -- 0.61850 0.61957 0.62921 0.63265 0.63954 Beta virt. eigenvalues -- 0.64563 0.65025 0.65287 0.66386 0.67032 Beta virt. eigenvalues -- 0.67578 0.68139 0.69374 0.70888 0.71488 Beta virt. eigenvalues -- 0.72285 0.72348 0.72953 0.73561 0.74043 Beta virt. eigenvalues -- 0.75004 0.75552 0.76167 0.76265 0.76734 Beta virt. eigenvalues -- 0.77729 0.78814 0.79698 0.80332 0.81210 Beta virt. eigenvalues -- 0.81316 0.82685 0.83018 0.83517 0.84389 Beta virt. eigenvalues -- 0.84548 0.85047 0.85849 0.86002 0.87185 Beta virt. eigenvalues -- 0.87445 0.87911 0.88580 0.89723 0.90152 Beta virt. eigenvalues -- 0.90424 0.91017 0.91837 0.92060 0.92285 Beta virt. eigenvalues -- 0.93167 0.93691 0.94109 0.95119 0.95359 Beta virt. eigenvalues -- 0.95426 0.95971 0.96892 0.98060 0.98519 Beta virt. eigenvalues -- 0.99203 0.99362 1.00097 1.00677 1.01533 Beta virt. eigenvalues -- 1.02184 1.02703 1.03388 1.03903 1.04833 Beta virt. eigenvalues -- 1.05220 1.05793 1.06122 1.07305 1.07599 Beta virt. eigenvalues -- 1.07846 1.08429 1.09269 1.10050 1.10532 Beta virt. eigenvalues -- 1.10870 1.12101 1.12176 1.12839 1.14175 Beta virt. eigenvalues -- 1.14471 1.15043 1.15487 1.15830 1.16932 Beta virt. eigenvalues -- 1.17667 1.17940 1.18429 1.19798 1.19861 Beta virt. eigenvalues -- 1.21027 1.21322 1.21971 1.22300 1.23405 Beta virt. eigenvalues -- 1.24334 1.25566 1.26309 1.26614 1.27497 Beta virt. eigenvalues -- 1.28045 1.29442 1.30022 1.30887 1.31810 Beta virt. eigenvalues -- 1.32976 1.33297 1.33993 1.34343 1.35072 Beta virt. eigenvalues -- 1.36628 1.37195 1.37351 1.38092 1.38348 Beta virt. eigenvalues -- 1.40636 1.40724 1.41233 1.41730 1.42369 Beta virt. eigenvalues -- 1.43690 1.44537 1.45230 1.45489 1.46219 Beta virt. eigenvalues -- 1.46917 1.47822 1.48546 1.48969 1.49544 Beta virt. eigenvalues -- 1.49889 1.51296 1.51553 1.52790 1.53636 Beta virt. eigenvalues -- 1.53803 1.54779 1.55234 1.56061 1.56410 Beta virt. eigenvalues -- 1.58744 1.59034 1.59714 1.60097 1.60497 Beta virt. eigenvalues -- 1.61366 1.61488 1.61938 1.62499 1.63672 Beta virt. eigenvalues -- 1.64113 1.65215 1.65452 1.66150 1.66702 Beta virt. eigenvalues -- 1.67338 1.68085 1.68677 1.68784 1.69942 Beta virt. eigenvalues -- 1.70249 1.70899 1.71184 1.72524 1.73511 Beta virt. eigenvalues -- 1.74243 1.74964 1.75990 1.76488 1.77216 Beta virt. eigenvalues -- 1.77764 1.79024 1.79807 1.80176 1.80381 Beta virt. eigenvalues -- 1.81515 1.82466 1.82694 1.83639 1.85343 Beta virt. eigenvalues -- 1.85727 1.86444 1.86682 1.88021 1.88994 Beta virt. eigenvalues -- 1.89386 1.90487 1.90498 1.92270 1.92794 Beta virt. eigenvalues -- 1.93388 1.94391 1.95618 1.96698 1.97176 Beta virt. eigenvalues -- 1.97551 1.98679 1.98846 2.02206 2.02304 Beta virt. eigenvalues -- 2.02776 2.03947 2.05543 2.06501 2.06903 Beta virt. eigenvalues -- 2.07642 2.08506 2.10105 2.10495 2.11141 Beta virt. eigenvalues -- 2.13008 2.13875 2.14911 2.15218 2.15907 Beta virt. eigenvalues -- 2.16734 2.17734 2.18931 2.19611 2.19908 Beta virt. eigenvalues -- 2.21602 2.21856 2.22433 2.22792 2.24349 Beta virt. eigenvalues -- 2.25635 2.27388 2.28497 2.28928 2.29793 Beta virt. eigenvalues -- 2.30751 2.31124 2.32800 2.33895 2.34091 Beta virt. eigenvalues -- 2.35065 2.36004 2.38143 2.39438 2.40599 Beta virt. eigenvalues -- 2.41941 2.43775 2.45448 2.46838 2.47314 Beta virt. eigenvalues -- 2.47880 2.48808 2.49667 2.50517 2.51811 Beta virt. eigenvalues -- 2.54138 2.56017 2.56976 2.59495 2.61914 Beta virt. eigenvalues -- 2.63495 2.64305 2.67254 2.68690 2.69888 Beta virt. eigenvalues -- 2.72867 2.73120 2.76635 2.77590 2.79892 Beta virt. eigenvalues -- 2.81638 2.84849 2.87203 2.87874 2.88698 Beta virt. eigenvalues -- 2.90490 2.93672 2.94000 2.96426 2.98482 Beta virt. eigenvalues -- 3.01029 3.02785 3.04597 3.06804 3.07721 Beta virt. eigenvalues -- 3.09750 3.11017 3.13222 3.15507 3.18238 Beta virt. eigenvalues -- 3.20231 3.21864 3.24100 3.27682 3.30285 Beta virt. eigenvalues -- 3.31196 3.32625 3.34384 3.37018 3.37401 Beta virt. eigenvalues -- 3.38049 3.39185 3.39478 3.41204 3.42127 Beta virt. eigenvalues -- 3.43648 3.43991 3.45785 3.47211 3.48811 Beta virt. eigenvalues -- 3.49816 3.50403 3.50743 3.52396 3.54035 Beta virt. eigenvalues -- 3.54715 3.55931 3.57388 3.58149 3.59198 Beta virt. eigenvalues -- 3.60587 3.61124 3.62385 3.62931 3.63574 Beta virt. eigenvalues -- 3.64868 3.66062 3.67034 3.68246 3.68980 Beta virt. eigenvalues -- 3.69467 3.71089 3.72822 3.74209 3.74906 Beta virt. eigenvalues -- 3.75622 3.76174 3.77802 3.79143 3.79599 Beta virt. eigenvalues -- 3.81214 3.82823 3.83024 3.83543 3.84373 Beta virt. eigenvalues -- 3.84548 3.86749 3.87618 3.89681 3.90531 Beta virt. eigenvalues -- 3.91963 3.92779 3.93376 3.95656 3.96759 Beta virt. eigenvalues -- 3.97048 3.98559 4.00102 4.01379 4.01898 Beta virt. eigenvalues -- 4.04218 4.05844 4.06388 4.07213 4.08389 Beta virt. eigenvalues -- 4.09977 4.10856 4.12099 4.12989 4.13641 Beta virt. eigenvalues -- 4.15022 4.16411 4.17247 4.18450 4.20027 Beta virt. eigenvalues -- 4.21060 4.21419 4.23998 4.25731 4.26757 Beta virt. eigenvalues -- 4.28012 4.28540 4.30118 4.30639 4.32083 Beta virt. eigenvalues -- 4.34333 4.35745 4.37179 4.39188 4.42646 Beta virt. eigenvalues -- 4.42815 4.43643 4.44679 4.45041 4.46668 Beta virt. eigenvalues -- 4.49736 4.50195 4.51141 4.52638 4.54903 Beta virt. eigenvalues -- 4.55554 4.57224 4.57933 4.59482 4.61049 Beta virt. eigenvalues -- 4.62280 4.64876 4.65183 4.66588 4.67954 Beta virt. eigenvalues -- 4.69161 4.70252 4.71139 4.72485 4.74002 Beta virt. eigenvalues -- 4.75886 4.76845 4.77599 4.79922 4.81002 Beta virt. eigenvalues -- 4.82274 4.84136 4.84597 4.86034 4.88492 Beta virt. eigenvalues -- 4.89474 4.90888 4.91531 4.93758 4.95328 Beta virt. eigenvalues -- 4.96523 4.99298 5.01450 5.02912 5.03871 Beta virt. eigenvalues -- 5.05322 5.06452 5.07807 5.08616 5.10193 Beta virt. eigenvalues -- 5.11930 5.12830 5.14268 5.16543 5.16974 Beta virt. eigenvalues -- 5.18271 5.19256 5.19670 5.22162 5.23069 Beta virt. eigenvalues -- 5.23348 5.25280 5.26734 5.28344 5.29677 Beta virt. eigenvalues -- 5.30562 5.32426 5.33825 5.35313 5.37013 Beta virt. eigenvalues -- 5.37307 5.40139 5.40814 5.42529 5.43908 Beta virt. eigenvalues -- 5.46204 5.46432 5.49218 5.50401 5.53192 Beta virt. eigenvalues -- 5.57207 5.58867 5.61768 5.62335 5.63356 Beta virt. eigenvalues -- 5.65568 5.67449 5.71480 5.72605 5.76907 Beta virt. eigenvalues -- 5.81627 5.83968 5.85129 5.87217 5.88915 Beta virt. eigenvalues -- 5.91476 5.92876 5.95306 5.96761 5.99580 Beta virt. eigenvalues -- 6.02021 6.02261 6.04044 6.05716 6.08700 Beta virt. eigenvalues -- 6.13398 6.15701 6.16501 6.21716 6.28969 Beta virt. eigenvalues -- 6.31536 6.32624 6.34671 6.39962 6.49474 Beta virt. eigenvalues -- 6.52956 6.53706 6.56156 6.59527 6.62684 Beta virt. eigenvalues -- 6.65234 6.68222 6.69364 6.71830 6.72912 Beta virt. eigenvalues -- 6.75187 6.76669 6.78666 6.83799 6.84797 Beta virt. eigenvalues -- 6.87168 6.89688 6.93717 7.00138 7.04511 Beta virt. eigenvalues -- 7.12222 7.15288 7.15567 7.20312 7.25454 Beta virt. eigenvalues -- 7.28387 7.29512 7.33736 7.38149 7.43527 Beta virt. eigenvalues -- 7.45519 7.58274 7.75713 7.77463 7.94363 Beta virt. eigenvalues -- 8.04098 8.29979 8.38188 13.38902 15.21475 Beta virt. eigenvalues -- 16.86307 17.44178 17.49977 17.93834 18.20872 Beta virt. eigenvalues -- 18.44738 19.49520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.380134 0.502138 0.014499 0.004856 -0.068430 -0.032566 2 C 0.502138 7.431083 0.469800 0.461944 -0.877572 -0.044003 3 H 0.014499 0.469800 0.370625 -0.000773 -0.092882 -0.007876 4 H 0.004856 0.461944 -0.000773 0.379953 -0.071456 0.000860 5 C -0.068430 -0.877572 -0.092882 -0.071456 5.936225 -0.257228 6 C -0.032566 -0.044003 -0.007876 0.000860 -0.257228 6.425514 7 H -0.002999 0.005152 -0.017147 0.006493 0.019173 0.316314 8 H -0.038695 -0.185550 -0.015462 -0.009283 -0.065674 0.429009 9 C 0.004194 0.008672 0.007861 -0.001840 0.071196 -0.072529 10 H 0.000158 -0.007913 -0.001908 -0.000804 0.000697 0.040517 11 H 0.000200 0.010431 0.002723 0.000445 0.001159 -0.158604 12 C 0.002572 0.012968 0.001036 0.001084 -0.019554 0.074774 13 H 0.000404 0.003192 0.000029 0.000206 -0.010215 -0.010652 14 H 0.000114 0.001482 0.000081 0.000128 -0.005473 0.002710 15 C 0.003168 -0.113678 -0.011974 -0.032576 -0.311337 -0.078894 16 H -0.003428 -0.057634 -0.006389 -0.003951 0.019141 -0.010789 17 H 0.002918 0.049161 0.005912 -0.000304 -0.037807 -0.071776 18 H -0.002537 -0.039919 -0.002771 -0.012265 -0.068784 0.019660 19 O 0.009386 -0.016946 0.005588 0.010777 -0.717270 0.302022 20 H -0.003876 -0.037154 -0.003334 -0.002258 0.094220 -0.086416 21 O -0.000191 -0.004048 0.000254 -0.000349 -0.036139 -0.015464 22 O -0.000030 0.000519 0.000081 -0.000023 0.003644 -0.011541 7 8 9 10 11 12 1 H -0.002999 -0.038695 0.004194 0.000158 0.000200 0.002572 2 C 0.005152 -0.185550 0.008672 -0.007913 0.010431 0.012968 3 H -0.017147 -0.015462 0.007861 -0.001908 0.002723 0.001036 4 H 0.006493 -0.009283 -0.001840 -0.000804 0.000445 0.001084 5 C 0.019173 -0.065674 0.071196 0.000697 0.001159 -0.019554 6 C 0.316314 0.429009 -0.072529 0.040517 -0.158604 0.074774 7 H 0.686653 -0.044130 -0.239249 0.031398 -0.098309 0.049385 8 H -0.044130 0.718915 -0.079720 0.030511 -0.068967 -0.048448 9 C -0.239249 -0.079720 6.036799 0.312414 0.571728 -0.183599 10 H 0.031398 0.030511 0.312414 0.580631 -0.175274 0.120149 11 H -0.098309 -0.068967 0.571728 -0.175274 0.850319 -0.183302 12 C 0.049385 -0.048448 -0.183599 0.120149 -0.183302 5.733904 13 H 0.001648 -0.035768 0.017012 -0.003343 0.016980 0.298777 14 H 0.003718 0.002518 -0.080359 0.008741 -0.043443 0.468826 15 C 0.004930 0.039231 -0.003611 0.029257 -0.012639 -0.012636 16 H 0.000019 0.008266 0.000801 -0.002355 -0.000955 -0.001894 17 H -0.007781 -0.016740 0.016872 -0.038764 0.017434 -0.009054 18 H -0.004543 0.008779 0.001736 0.007163 -0.002197 -0.002512 19 O -0.009853 -0.003521 0.000096 -0.005036 0.001353 0.006342 20 H 0.006222 0.011994 -0.003770 0.003456 -0.000278 -0.000166 21 O -0.003278 0.007876 0.030854 -0.029997 0.010342 -0.019876 22 O -0.003119 -0.002076 0.051527 -0.058038 0.033898 -0.077757 13 14 15 16 17 18 1 H 0.000404 0.000114 0.003168 -0.003428 0.002918 -0.002537 2 C 0.003192 0.001482 -0.113678 -0.057634 0.049161 -0.039919 3 H 0.000029 0.000081 -0.011974 -0.006389 0.005912 -0.002771 4 H 0.000206 0.000128 -0.032576 -0.003951 -0.000304 -0.012265 5 C -0.010215 -0.005473 -0.311337 0.019141 -0.037807 -0.068784 6 C -0.010652 0.002710 -0.078894 -0.010789 -0.071776 0.019660 7 H 0.001648 0.003718 0.004930 0.000019 -0.007781 -0.004543 8 H -0.035768 0.002518 0.039231 0.008266 -0.016740 0.008779 9 C 0.017012 -0.080359 -0.003611 0.000801 0.016872 0.001736 10 H -0.003343 0.008741 0.029257 -0.002355 -0.038764 0.007163 11 H 0.016980 -0.043443 -0.012639 -0.000955 0.017434 -0.002197 12 C 0.298777 0.468826 -0.012636 -0.001894 -0.009054 -0.002512 13 H 0.426305 -0.047930 -0.007484 -0.000186 0.005205 -0.001004 14 H -0.047930 0.533806 0.004318 -0.000188 -0.002443 0.000222 15 C -0.007484 0.004318 6.569188 0.404230 0.265158 0.541490 16 H -0.000186 -0.000188 0.404230 0.367507 -0.025138 0.006876 17 H 0.005205 -0.002443 0.265158 -0.025138 0.486212 -0.035116 18 H -0.001004 0.000222 0.541490 0.006876 -0.035116 0.456288 19 O 0.010400 0.004624 0.055302 0.006595 -0.012438 -0.018473 20 H 0.005778 -0.001394 0.042015 -0.003270 0.017453 0.002246 21 O 0.061429 -0.116007 0.002131 0.000189 0.019121 -0.002124 22 O 0.008388 -0.003782 -0.013344 -0.002316 0.011834 0.001065 19 20 21 22 1 H 0.009386 -0.003876 -0.000191 -0.000030 2 C -0.016946 -0.037154 -0.004048 0.000519 3 H 0.005588 -0.003334 0.000254 0.000081 4 H 0.010777 -0.002258 -0.000349 -0.000023 5 C -0.717270 0.094220 -0.036139 0.003644 6 C 0.302022 -0.086416 -0.015464 -0.011541 7 H -0.009853 0.006222 -0.003278 -0.003119 8 H -0.003521 0.011994 0.007876 -0.002076 9 C 0.000096 -0.003770 0.030854 0.051527 10 H -0.005036 0.003456 -0.029997 -0.058038 11 H 0.001353 -0.000278 0.010342 0.033898 12 C 0.006342 -0.000166 -0.019876 -0.077757 13 H 0.010400 0.005778 0.061429 0.008388 14 H 0.004624 -0.001394 -0.116007 -0.003782 15 C 0.055302 0.042015 0.002131 -0.013344 16 H 0.006595 -0.003270 0.000189 -0.002316 17 H -0.012438 0.017453 0.019121 0.011834 18 H -0.018473 0.002246 -0.002124 0.001065 19 O 9.395753 0.006458 -0.055216 0.007475 20 H 0.006458 0.769145 0.004035 -0.004918 21 O -0.055216 0.004035 8.556121 -0.308273 22 O 0.007475 -0.004918 -0.308273 8.757579 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002423 0.001409 0.001128 -0.000819 -0.003450 -0.000943 2 C 0.001409 0.005866 0.001663 -0.001633 -0.008502 0.000499 3 H 0.001128 0.001663 0.001088 -0.000043 -0.002800 -0.000742 4 H -0.000819 -0.001633 -0.000043 0.000110 0.001721 0.000793 5 C -0.003450 -0.008502 -0.002800 0.001721 0.024179 -0.000297 6 C -0.000943 0.000499 -0.000742 0.000793 -0.000297 0.004446 7 H -0.000930 -0.002571 -0.001244 0.000057 0.003803 -0.001797 8 H -0.000768 0.000131 -0.000705 0.000452 0.002294 -0.001395 9 C 0.000067 -0.000128 -0.000123 0.000039 0.000214 0.001341 10 H -0.000048 0.000104 0.000003 0.000042 0.000965 -0.001560 11 H 0.000203 0.000268 0.000122 -0.000044 -0.003194 -0.000118 12 C 0.000236 0.000161 0.000050 -0.000073 -0.001546 -0.003174 13 H -0.000053 -0.000505 0.000005 -0.000041 -0.000771 -0.000283 14 H -0.000054 -0.000137 -0.000031 0.000003 0.000588 0.001923 15 C 0.000968 -0.000067 0.001009 -0.000676 -0.006550 -0.002693 16 H 0.000433 0.000552 0.000310 -0.000378 0.002146 -0.000985 17 H -0.000175 -0.000484 -0.000138 0.000205 -0.007531 0.002667 18 H 0.000197 0.001288 0.000372 -0.000088 0.000836 -0.001495 19 O 0.000252 0.001323 0.000195 0.000224 -0.004164 -0.000031 20 H 0.000033 -0.000361 -0.000191 0.000042 0.001466 -0.000676 21 O 0.000284 0.000927 0.000111 -0.000022 -0.006292 0.004881 22 O -0.000043 0.000314 -0.000083 0.000113 0.004508 0.001772 7 8 9 10 11 12 1 H -0.000930 -0.000768 0.000067 -0.000048 0.000203 0.000236 2 C -0.002571 0.000131 -0.000128 0.000104 0.000268 0.000161 3 H -0.001244 -0.000705 -0.000123 0.000003 0.000122 0.000050 4 H 0.000057 0.000452 0.000039 0.000042 -0.000044 -0.000073 5 C 0.003803 0.002294 0.000214 0.000965 -0.003194 -0.001546 6 C -0.001797 -0.001395 0.001341 -0.001560 -0.000118 -0.003174 7 H 0.005365 0.004130 -0.000285 -0.001590 -0.000683 -0.001439 8 H 0.004130 0.002765 -0.000160 -0.000322 -0.003293 -0.001929 9 C -0.000285 -0.000160 0.022897 0.002301 -0.004363 -0.006576 10 H -0.001590 -0.000322 0.002301 -0.007317 0.003353 -0.003926 11 H -0.000683 -0.003293 -0.004363 0.003353 -0.001376 0.009667 12 C -0.001439 -0.001929 -0.006576 -0.003926 0.009667 -0.024368 13 H -0.001006 -0.000556 0.001532 -0.000497 0.004202 0.007228 14 H 0.000546 0.001361 0.002323 0.001865 -0.002212 0.006907 15 C -0.001587 -0.000605 0.002300 -0.001325 0.002255 0.000800 16 H -0.001035 -0.000739 -0.000088 0.000399 0.000414 0.000596 17 H 0.000514 0.001146 -0.000749 0.001105 -0.000535 -0.000072 18 H -0.000341 -0.000544 0.000151 -0.000386 0.000189 0.000185 19 O -0.000078 0.000435 -0.000147 0.000235 -0.000212 0.000414 20 H 0.000256 -0.000192 -0.000290 0.000202 -0.000004 0.000725 21 O -0.001310 -0.001939 -0.000668 -0.001105 0.000086 -0.007929 22 O 0.001319 0.000294 -0.000895 0.003232 -0.003053 0.010432 13 14 15 16 17 18 1 H -0.000053 -0.000054 0.000968 0.000433 -0.000175 0.000197 2 C -0.000505 -0.000137 -0.000067 0.000552 -0.000484 0.001288 3 H 0.000005 -0.000031 0.001009 0.000310 -0.000138 0.000372 4 H -0.000041 0.000003 -0.000676 -0.000378 0.000205 -0.000088 5 C -0.000771 0.000588 -0.006550 0.002146 -0.007531 0.000836 6 C -0.000283 0.001923 -0.002693 -0.000985 0.002667 -0.001495 7 H -0.001006 0.000546 -0.001587 -0.001035 0.000514 -0.000341 8 H -0.000556 0.001361 -0.000605 -0.000739 0.001146 -0.000544 9 C 0.001532 0.002323 0.002300 -0.000088 -0.000749 0.000151 10 H -0.000497 0.001865 -0.001325 0.000399 0.001105 -0.000386 11 H 0.004202 -0.002212 0.002255 0.000414 -0.000535 0.000189 12 C 0.007228 0.006907 0.000800 0.000596 -0.000072 0.000185 13 H 0.001146 -0.004793 -0.000254 0.000029 -0.000212 0.000098 14 H -0.004793 -0.003942 -0.000679 -0.000064 -0.000208 -0.000013 15 C -0.000254 -0.000679 0.008179 -0.000500 -0.001305 0.000148 16 H 0.000029 -0.000064 -0.000500 0.004922 -0.008262 0.002404 17 H -0.000212 -0.000208 -0.001305 -0.008262 0.018337 -0.003117 18 H 0.000098 -0.000013 0.000148 0.002404 -0.003117 0.000471 19 O -0.000341 -0.000265 0.000708 -0.000559 0.001441 -0.000092 20 H -0.000496 -0.000227 -0.000005 0.000407 -0.001381 0.000104 21 O -0.002315 -0.000825 0.005999 0.001036 -0.003383 0.000789 22 O 0.002127 -0.005246 -0.009738 -0.001537 0.007397 -0.001655 19 20 21 22 1 H 0.000252 0.000033 0.000284 -0.000043 2 C 0.001323 -0.000361 0.000927 0.000314 3 H 0.000195 -0.000191 0.000111 -0.000083 4 H 0.000224 0.000042 -0.000022 0.000113 5 C -0.004164 0.001466 -0.006292 0.004508 6 C -0.000031 -0.000676 0.004881 0.001772 7 H -0.000078 0.000256 -0.001310 0.001319 8 H 0.000435 -0.000192 -0.001939 0.000294 9 C -0.000147 -0.000290 -0.000668 -0.000895 10 H 0.000235 0.000202 -0.001105 0.003232 11 H -0.000212 -0.000004 0.000086 -0.003053 12 C 0.000414 0.000725 -0.007929 0.010432 13 H -0.000341 -0.000496 -0.002315 0.002127 14 H -0.000265 -0.000227 -0.000825 -0.005246 15 C 0.000708 -0.000005 0.005999 -0.009738 16 H -0.000559 0.000407 0.001036 -0.001537 17 H 0.001441 -0.001381 -0.003383 0.007397 18 H -0.000092 0.000104 0.000789 -0.001655 19 O 0.006993 -0.002057 -0.000286 0.001199 20 H -0.002057 0.001622 0.002327 -0.001410 21 O -0.000286 0.002327 0.454452 -0.168930 22 O 0.001199 -0.001410 -0.168930 0.874615 Mulliken charges and spin densities: 1 2 1 H 0.228012 0.000349 2 C -1.572124 0.000116 3 H 0.282028 -0.000044 4 H 0.269136 -0.000015 5 C 2.494368 -0.002379 6 C -0.753041 0.002134 7 H 0.299302 0.000092 8 H 0.356938 -0.000138 9 C -0.467087 0.018695 10 H 0.158339 -0.004269 11 H 0.226956 0.001671 12 C -0.211019 -0.013628 13 H 0.260829 0.004244 14 H 0.269732 -0.003180 15 C -1.362245 -0.003615 16 H 0.304867 -0.000499 17 H 0.360083 0.005264 18 H 0.146722 -0.000497 19 O -0.983420 0.005187 20 H 0.183810 -0.000104 21 O -0.101390 0.275885 22 O -0.390797 0.714732 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.792947 0.000406 5 C 2.494368 -0.002379 6 C -0.096801 0.002088 9 C -0.081791 0.016097 12 C 0.319542 -0.012565 15 C -0.550573 0.000652 19 O -0.799610 0.005083 21 O -0.101390 0.275885 22 O -0.390797 0.714732 Electronic spatial extent (au): = 1363.5360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0447 Y= 2.6400 Z= 1.0365 Tot= 2.8365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0459 YY= -55.2512 ZZ= -58.1469 XY= 4.1368 XZ= -4.2565 YZ= -0.9242 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8979 YY= 1.8968 ZZ= -0.9989 XY= 4.1368 XZ= -4.2565 YZ= -0.9242 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.6540 YYY= -3.6833 ZZZ= -0.7682 XYY= 4.6042 XXY= 9.6982 XXZ= -4.3434 XZZ= 8.2335 YZZ= 1.4618 YYZ= -2.4409 XYZ= 1.7429 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1120.7039 YYYY= -386.8814 ZZZZ= -264.4818 XXXY= 21.1371 XXXZ= -10.5470 YYYX= 2.1562 YYYZ= 5.1268 ZZZX= -7.2687 ZZZY= -0.5579 XXYY= -251.1225 XXZZ= -229.9781 YYZZ= -107.4149 XXYZ= 0.6800 YYXZ= -1.5500 ZZXY= -8.9258 N-N= 5.089384637049D+02 E-N=-2.097948092604D+03 KE= 4.593193888423D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00003 0.12792 0.04565 0.04267 2 C(13) -0.00010 -0.10724 -0.03827 -0.03577 3 H(1) 0.00005 0.22901 0.08172 0.07639 4 H(1) 0.00000 -0.00301 -0.00107 -0.00100 5 C(13) 0.00000 -0.00374 -0.00134 -0.00125 6 C(13) -0.00069 -0.77755 -0.27745 -0.25936 7 H(1) 0.00021 0.95426 0.34050 0.31831 8 H(1) 0.00016 0.71826 0.25629 0.23958 9 C(13) 0.00586 6.58543 2.34985 2.19666 10 H(1) -0.00035 -1.54971 -0.55298 -0.51693 11 H(1) -0.00009 -0.42146 -0.15039 -0.14058 12 C(13) -0.01048 -11.78273 -4.20437 -3.93030 13 H(1) 0.00030 1.32916 0.47428 0.44336 14 H(1) 0.00337 15.08291 5.38196 5.03112 15 C(13) -0.00035 -0.39684 -0.14160 -0.13237 16 H(1) -0.00002 -0.07383 -0.02635 -0.02463 17 H(1) 0.00000 0.00171 0.00061 0.00057 18 H(1) -0.00001 -0.02523 -0.00900 -0.00842 19 O(17) 0.00007 -0.04225 -0.01508 -0.01409 20 H(1) -0.00029 -1.29533 -0.46221 -0.43208 21 O(17) 0.04102 -24.86847 -8.87369 -8.29523 22 O(17) 0.03997 -24.23088 -8.64618 -8.08255 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001352 -0.000612 -0.000740 2 Atom 0.001846 -0.000987 -0.000859 3 Atom 0.001350 -0.000645 -0.000705 4 Atom 0.001632 -0.000833 -0.000799 5 Atom 0.005241 -0.002623 -0.002618 6 Atom 0.002499 -0.000040 -0.002459 7 Atom 0.001449 -0.000104 -0.001345 8 Atom 0.001320 0.000503 -0.001823 9 Atom -0.005611 -0.005591 0.011202 10 Atom -0.002478 0.003111 -0.000633 11 Atom -0.002749 0.005393 -0.002645 12 Atom -0.010591 0.016757 -0.006166 13 Atom -0.005482 0.008780 -0.003298 14 Atom -0.009245 0.017629 -0.008384 15 Atom 0.004813 -0.002899 -0.001914 16 Atom 0.002502 -0.001826 -0.000676 17 Atom 0.010245 -0.006751 -0.003494 18 Atom 0.003043 -0.001450 -0.001592 19 Atom 0.022151 -0.013319 -0.008832 20 Atom 0.014162 -0.008683 -0.005478 21 Atom 0.924854 -0.728311 -0.196543 22 Atom 1.790571 -1.469475 -0.321096 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000669 0.000440 -0.000138 2 Atom -0.000516 0.000080 0.000017 3 Atom -0.000492 -0.000242 0.000066 4 Atom 0.000042 0.000192 -0.000012 5 Atom -0.001501 -0.000099 -0.000136 6 Atom -0.003953 -0.000703 0.000561 7 Atom -0.002133 -0.000859 0.000641 8 Atom -0.002865 0.000788 -0.000539 9 Atom -0.010330 -0.016307 0.009587 10 Atom -0.008959 -0.005213 0.006658 11 Atom -0.002066 -0.000967 0.002165 12 Atom -0.007726 0.000015 -0.000928 13 Atom -0.005096 0.002577 -0.009663 14 Atom 0.005249 0.000571 -0.002478 15 Atom 0.000671 -0.002218 -0.000348 16 Atom -0.000254 -0.002179 0.000036 17 Atom 0.002795 -0.006743 -0.001869 18 Atom 0.001473 -0.000983 -0.000412 19 Atom 0.006443 0.013327 0.002171 20 Atom 0.003353 0.010640 0.001595 21 Atom 0.213385 -1.062852 -0.124766 22 Atom 0.354340 -2.000769 -0.193261 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.443 -0.158 -0.148 -0.1294 0.2147 0.9681 1 H(1) Bbb -0.0008 -0.436 -0.156 -0.146 0.3208 0.9328 -0.1640 Bcc 0.0016 0.879 0.314 0.293 0.9383 -0.2893 0.1896 Baa -0.0011 -0.145 -0.052 -0.048 0.1755 0.9751 -0.1356 2 C(13) Bbb -0.0009 -0.115 -0.041 -0.038 -0.0030 0.1383 0.9904 Bcc 0.0019 0.260 0.093 0.087 0.9845 -0.1734 0.0272 Baa -0.0008 -0.407 -0.145 -0.136 0.1831 0.9353 -0.3029 3 H(1) Bbb -0.0007 -0.390 -0.139 -0.130 0.1745 0.2723 0.9463 Bcc 0.0015 0.797 0.284 0.266 0.9675 -0.2261 -0.1133 Baa -0.0008 -0.449 -0.160 -0.150 -0.0523 0.8748 0.4816 4 H(1) Bbb -0.0008 -0.430 -0.153 -0.143 -0.0602 -0.4842 0.8729 Bcc 0.0016 0.879 0.314 0.293 0.9968 0.0166 0.0780 Baa -0.0030 -0.398 -0.142 -0.133 0.1695 0.9004 0.4008 5 C(13) Bbb -0.0026 -0.343 -0.122 -0.114 -0.0646 -0.3956 0.9161 Bcc 0.0055 0.741 0.264 0.247 0.9834 -0.1811 -0.0089 Baa -0.0029 -0.393 -0.140 -0.131 0.5768 0.8102 -0.1044 6 C(13) Bbb -0.0026 -0.343 -0.122 -0.114 0.1522 0.0189 0.9882 Bcc 0.0055 0.736 0.263 0.245 0.8026 -0.5859 -0.1124 Baa -0.0016 -0.869 -0.310 -0.290 -0.2742 -0.6725 0.6874 7 H(1) Bbb -0.0016 -0.836 -0.298 -0.279 0.5391 0.4844 0.6890 Bcc 0.0032 1.705 0.608 0.569 0.7963 -0.5596 -0.2297 Baa -0.0021 -1.114 -0.398 -0.372 -0.5524 -0.4673 0.6903 8 H(1) Bbb -0.0019 -0.999 -0.357 -0.333 0.3692 0.6053 0.7052 Bcc 0.0040 2.114 0.754 0.705 0.7474 -0.6444 0.1619 Baa -0.0176 -2.359 -0.842 -0.787 0.8289 0.4617 0.3159 9 C(13) Bbb -0.0093 -1.247 -0.445 -0.416 -0.2317 0.7973 -0.5573 Bcc 0.0269 3.606 1.287 1.203 -0.5092 0.3888 0.7678 Baa -0.0091 -4.846 -1.729 -1.616 0.8186 0.5717 0.0546 10 H(1) Bbb -0.0054 -2.860 -1.020 -0.954 0.2415 -0.4289 0.8705 Bcc 0.0144 7.706 2.750 2.570 -0.5211 0.6995 0.4891 Baa -0.0037 -1.956 -0.698 -0.652 0.7284 0.0024 0.6852 11 H(1) Bbb -0.0028 -1.504 -0.537 -0.502 -0.6432 -0.3423 0.6849 Bcc 0.0065 3.459 1.234 1.154 -0.2362 0.9396 0.2478 Baa -0.0126 -1.695 -0.605 -0.565 0.9663 0.2551 0.0344 12 C(13) Bbb -0.0062 -0.831 -0.296 -0.277 -0.0424 0.0261 0.9988 Bcc 0.0188 2.526 0.901 0.842 -0.2539 0.9666 -0.0361 Baa -0.0087 -4.631 -1.653 -1.545 0.1214 0.5075 0.8530 13 H(1) Bbb -0.0070 -3.732 -1.332 -1.245 0.9578 0.1656 -0.2348 Bcc 0.0157 8.364 2.984 2.790 -0.2604 0.8456 -0.4660 Baa -0.0107 -5.719 -2.041 -1.908 0.8810 -0.2006 -0.4285 14 H(1) Bbb -0.0081 -4.321 -1.542 -1.441 0.4369 -0.0025 0.8995 Bcc 0.0188 10.040 3.583 3.349 0.1815 0.9797 -0.0854 Baa -0.0030 -0.404 -0.144 -0.135 0.0093 0.9475 0.3196 15 C(13) Bbb -0.0025 -0.340 -0.121 -0.113 0.3006 -0.3075 0.9028 Bcc 0.0055 0.744 0.265 0.248 0.9537 0.0877 -0.2877 Baa -0.0019 -1.012 -0.361 -0.338 0.2996 0.8058 0.5108 16 H(1) Bbb -0.0017 -0.920 -0.328 -0.307 0.3416 -0.5905 0.7311 Bcc 0.0036 1.932 0.689 0.644 0.8908 -0.0445 -0.4522 Baa -0.0076 -4.060 -1.449 -1.354 0.0348 0.8872 0.4600 17 H(1) Bbb -0.0059 -3.162 -1.128 -1.055 0.4097 -0.4325 0.8032 Bcc 0.0135 7.223 2.577 2.409 0.9116 0.1605 -0.3786 Baa -0.0020 -1.049 -0.374 -0.350 -0.1326 0.8213 0.5548 18 H(1) Bbb -0.0017 -0.922 -0.329 -0.308 0.3193 -0.4945 0.8084 Bcc 0.0037 1.972 0.704 0.658 0.9383 0.2844 -0.1967 Baa -0.0145 1.048 0.374 0.350 -0.2407 0.9491 0.2030 19 O(17) Bbb -0.0137 0.993 0.354 0.331 -0.2923 -0.2704 0.9173 Bcc 0.0282 -2.041 -0.728 -0.681 0.9255 0.1615 0.3425 Baa -0.0102 -5.416 -1.933 -1.807 -0.3847 -0.1164 0.9157 20 H(1) Bbb -0.0092 -4.888 -1.744 -1.630 -0.1667 0.9845 0.0551 Bcc 0.0193 10.304 3.677 3.437 0.9079 0.1314 0.3981 Baa -0.8377 60.612 21.628 20.218 0.5195 -0.0400 0.8535 21 O(17) Bbb -0.7545 54.595 19.481 18.211 -0.0699 0.9936 0.0891 Bcc 1.5922 -115.208 -41.109 -38.429 0.8516 0.1059 -0.5134 Baa -1.5371 111.226 39.688 37.101 0.4888 -0.4811 0.7277 22 O(17) Bbb -1.4960 108.249 38.626 36.108 0.1824 0.8721 0.4541 Bcc 3.0331 -219.474 -78.314 -73.209 0.8531 0.0892 -0.5140 --------------------------------------------------------------------------------- 1\1\GINC-NODE358\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\05-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M032\\0,2\H,-2.9851149 808,0.7687149384,-1.1340008063\C,-2.8351838842,0.1000427834,-0.2861642 868\H,-3.3203311375,0.5322291975,0.5891816991\H,-3.3103403976,-0.85284 37003,-0.5155242059\C,-1.3468187293,-0.111256848,-0.0364932732\C,-0.69 41541334,1.2616826414,0.2090930494\H,-1.2649927709,1.7628563465,0.9944 828607\H,-0.8352983083,1.8506608841,-0.701030079\C,0.7792565505,1.3196 173282,0.6146400424\H,0.9666515343,0.7647859574,1.5358428157\H,1.01617 99741,2.3609685683,0.8432008214\C,1.795408409,0.8775505282,-0.42162364 49\H,1.5095453289,1.1718898154,-1.4304953059\H,2.7914920017,1.24825201 48,-0.1880241634\C,-1.1412167769,-1.0621970977,1.1399862246\H,-1.50912 50929,-0.6186272359,2.066345234\H,-0.0884059057,-1.3094670191,1.279795 8422\H,-1.6836067585,-1.9902912125,0.9622803025\O,-0.8510883555,-0.698 2059517,-1.2376606113\H,0.0134209887,-1.0788364523,-1.0695631999\O,1.9 132184105,-0.5684641547,-0.5065040466\O,2.5361320339,-1.0679003316,0.5 214147314\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0459799\S2=0.754 562\S2-1=0.\S2A=0.750014\RMSD=6.699e-09\RMSF=2.009e-05\Dipole=-0.01782 48,1.0465993,0.3869055\Quadrupole=-0.5121813,1.3432789,-0.8310976,3.03 76278,-3.2257901,-0.6536561\PG=C01 [X(C6H13O3)]\\@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 6 days 18 hours 26 minutes 59.1 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 5 08:32:42 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "25-mhhp-r032-avtz.chk" ---- M032 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.9851149808,0.7687149384,-1.1340008063 C,0,-2.8351838842,0.1000427834,-0.2861642868 H,0,-3.3203311375,0.5322291975,0.5891816991 H,0,-3.3103403976,-0.8528437003,-0.5155242059 C,0,-1.3468187293,-0.111256848,-0.0364932732 C,0,-0.6941541334,1.2616826414,0.2090930494 H,0,-1.2649927709,1.7628563465,0.9944828607 H,0,-0.8352983083,1.8506608841,-0.701030079 C,0,0.7792565505,1.3196173282,0.6146400424 H,0,0.9666515343,0.7647859574,1.5358428157 H,0,1.0161799741,2.3609685683,0.8432008214 C,0,1.795408409,0.8775505282,-0.4216236449 H,0,1.5095453289,1.1718898154,-1.4304953059 H,0,2.7914920017,1.2482520148,-0.1880241634 C,0,-1.1412167769,-1.0621970977,1.1399862246 H,0,-1.5091250929,-0.6186272359,2.066345234 H,0,-0.0884059057,-1.3094670191,1.2797958422 H,0,-1.6836067585,-1.9902912125,0.9622803025 O,0,-0.8510883555,-0.6982059517,-1.2376606113 H,0,0.0134209887,-1.0788364523,-1.0695631999 O,0,1.9132184105,-0.5684641547,-0.5065040466 O,0,2.5361320339,-1.0679003316,0.5214147314 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5239 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5399 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5267 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4259 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0926 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0932 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5293 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0916 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0921 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5172 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0891 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0882 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4533 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.091 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0905 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0896 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9594 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3016 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6696 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.2306 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.2916 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7705 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.9822 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.8323 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 108.4493 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.1308 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 104.9886 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.0478 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.733 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.2402 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.5873 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.0287 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 118.9744 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.4896 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.1788 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.9504 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 111.7115 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 107.4951 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 116.9442 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.7111 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.2599 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 105.9899 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.2195 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.5424 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 112.5881 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 110.3064 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 103.6551 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 106.0984 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.8346 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.7202 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.7463 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 107.9937 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.4781 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.9616 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 109.2074 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.9915 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 57.7861 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -179.2744 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -60.6161 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -62.6999 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 60.2396 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 178.8979 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 176.9903 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -60.0702 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 58.5881 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 52.4012 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -61.7092 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 174.3852 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -69.3714 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 176.5183 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 52.6126 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 167.0969 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 52.9865 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -70.9191 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -65.131 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 174.3794 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 54.6647 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 55.6731 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -64.8165 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 175.4688 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 179.4813 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 58.9916 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -60.7231 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -164.4209 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 78.7301 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -45.8363 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -58.4709 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -174.0088 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 67.0301 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 63.7171 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -51.8208 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -170.7819 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 178.5687 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 63.0308 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) -55.9303 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 36.9349 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 161.288 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) -79.5613 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 164.1418 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -71.5052 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) 47.6455 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -82.831 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 41.522 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 160.6727 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) -72.9577 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 165.5384 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) 49.3179 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.985115 0.768715 -1.134001 2 6 0 -2.835184 0.100043 -0.286164 3 1 0 -3.320331 0.532229 0.589182 4 1 0 -3.310340 -0.852844 -0.515524 5 6 0 -1.346819 -0.111257 -0.036493 6 6 0 -0.694154 1.261683 0.209093 7 1 0 -1.264993 1.762856 0.994483 8 1 0 -0.835298 1.850661 -0.701030 9 6 0 0.779257 1.319617 0.614640 10 1 0 0.966652 0.764786 1.535843 11 1 0 1.016180 2.360969 0.843201 12 6 0 1.795408 0.877551 -0.421624 13 1 0 1.509545 1.171890 -1.430495 14 1 0 2.791492 1.248252 -0.188024 15 6 0 -1.141217 -1.062197 1.139986 16 1 0 -1.509125 -0.618627 2.066345 17 1 0 -0.088406 -1.309467 1.279796 18 1 0 -1.683607 -1.990291 0.962280 19 8 0 -0.851088 -0.698206 -1.237661 20 1 0 0.013421 -1.078836 -1.069563 21 8 0 1.913218 -0.568464 -0.506504 22 8 0 2.536132 -1.067900 0.521415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090151 0.000000 3 H 1.771342 1.090130 0.000000 4 H 1.765712 1.089207 1.771695 0.000000 5 C 2.159372 1.523881 2.168016 2.152868 0.000000 6 C 2.701003 2.485698 2.751977 3.441035 1.539885 7 H 2.911628 2.621165 2.429635 3.647664 2.140539 8 H 2.445359 2.690041 3.094882 3.670039 2.133632 9 C 4.187091 3.919565 4.174595 4.766724 2.644158 10 H 4.769124 4.267967 4.396416 5.011735 2.931183 11 H 4.738666 4.606545 4.713188 5.558192 3.531221 12 C 4.834535 4.697367 5.226066 5.391823 3.316573 13 H 4.522436 4.618985 5.274085 5.307355 3.427612 14 H 5.873161 5.743474 6.202509 6.461750 4.358537 15 C 3.453001 2.500846 2.755743 2.736721 1.526651 16 H 3.787543 2.794498 2.605178 3.156784 2.169262 17 H 4.305366 3.461754 3.783402 3.716523 2.179892 18 H 3.701410 2.693370 3.030046 2.474663 2.154471 19 O 2.591654 2.340765 3.308849 2.567745 1.425854 20 H 3.522615 3.180883 4.057200 3.377191 1.963083 21 O 5.116197 4.800289 5.459129 5.231302 3.325326 22 O 6.049605 5.555836 6.071505 5.941610 4.037788 6 7 8 9 10 6 C 0.000000 7 H 1.092643 0.000000 8 H 1.093225 1.751317 0.000000 9 C 1.529302 2.125958 2.149368 0.000000 10 H 2.182990 2.503887 3.070789 1.091590 0.000000 11 H 2.129734 2.363128 2.464353 1.092147 1.740691 12 C 2.596783 3.486428 2.818799 1.517178 2.128668 13 H 2.748200 3.732000 2.547772 2.176631 3.042964 14 H 3.508221 4.256549 3.712099 2.167592 2.556462 15 C 2.542999 2.831505 3.459432 3.104391 2.817389 16 H 2.765706 2.622967 3.769588 3.331806 2.885262 17 H 2.850289 3.302261 3.803673 2.847342 2.341203 18 H 3.481615 3.776558 4.270731 4.140295 3.865656 19 O 2.441083 3.348225 2.604792 3.187578 3.624479 20 H 2.759285 3.737626 3.072148 3.029129 3.331026 21 O 3.264951 4.217706 3.666654 2.471373 2.616243 22 O 3.994903 4.762933 4.623734 2.965728 2.617455 11 12 13 14 15 11 H 0.000000 12 C 2.099406 0.000000 13 H 2.612855 1.089117 0.000000 14 H 2.335229 1.088196 1.786884 0.000000 15 C 4.057155 3.850326 4.315676 4.750577 0.000000 16 H 4.092828 4.398691 4.954414 5.202185 1.090987 17 H 3.857826 3.350616 4.007026 4.121921 1.090459 18 H 5.122157 4.716275 5.091265 5.642506 1.089553 19 O 4.144300 3.186357 3.017786 4.261318 2.422781 20 H 4.061582 2.724473 2.726615 3.729629 2.493105 21 O 3.347829 1.453287 2.011354 2.042854 3.504893 22 O 3.764431 2.285338 3.143325 2.435790 3.729016 16 17 18 19 20 16 H 0.000000 17 H 1.764756 0.000000 18 H 1.769425 1.763237 0.000000 19 O 3.369837 2.700539 2.683712 0.000000 20 H 3.516228 2.362847 2.799829 0.959434 0.000000 21 O 4.281881 2.783245 4.137157 2.862309 2.046154 22 O 4.353477 2.742571 4.341816 3.834616 2.982516 21 22 21 O 0.000000 22 O 1.301566 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 -3.002335 0.767432 -1.075652 2 6 0 -2.832830 0.083257 -0.244027 3 1 0 -3.304885 0.494842 0.648243 4 1 0 -3.305896 -0.868145 -0.483643 5 6 0 -1.338873 -0.122787 -0.025275 6 6 0 -0.690746 1.249465 0.235691 7 1 0 -1.250544 1.731209 1.040935 8 1 0 -0.852076 1.855249 -0.659932 9 6 0 0.789336 1.309432 0.615856 10 1 0 0.996888 0.737885 1.522401 11 1 0 1.023628 2.347675 0.860689 12 6 0 1.789459 0.894742 -0.446978 13 1 0 1.483554 1.206907 -1.444550 14 1 0 2.787184 1.267543 -0.223966 15 6 0 -1.105960 -1.095252 1.128296 16 1 0 -1.459951 -0.672491 2.069686 17 1 0 -0.049227 -1.338059 1.244313 18 1 0 -1.645475 -2.023339 0.942010 19 8 0 -0.861116 -0.682624 -1.246501 20 1 0 0.008719 -1.060599 -1.101472 21 8 0 1.915035 -0.548491 -0.562537 22 8 0 2.559594 -1.063792 0.443983 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6383726 1.0472636 0.9571369 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 508.9543721127 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 = 508.9384637049 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r032-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045979944 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.14050368D+03 **** Warning!!: The largest beta MO coefficient is 0.13479869D+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= 6.49D+01 9.97D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 8.36D+00 3.86D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 2.48D-01 9.58D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 5.38D-03 1.12D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 6.74D-05 9.19D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 6.67D-07 8.50D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 7.09D-09 6.75D-06. 36 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 7.82D-11 6.69D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 7.86D-13 5.29D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.04D-14 5.31D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 3.33D-15 3.68D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 3.18D-15 5.66D-09. 3 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 3.81D-15 9.48D-09. 3 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 1.86D-15 4.07D-09. 3 vectors produced by pass 14 Test12= 7.16D-14 1.45D-09 XBig12= 7.96D-15 1.13D-08. 3 vectors produced by pass 15 Test12= 7.16D-14 1.45D-09 XBig12= 3.16D-15 3.68D-09. 3 vectors produced by pass 16 Test12= 7.16D-14 1.45D-09 XBig12= 1.07D-14 8.75D-09. 3 vectors produced by pass 17 Test12= 7.16D-14 1.45D-09 XBig12= 5.09D-15 3.66D-09. 3 vectors produced by pass 18 Test12= 7.16D-14 1.45D-09 XBig12= 8.11D-15 4.82D-09. 3 vectors produced by pass 19 Test12= 7.16D-14 1.45D-09 XBig12= 1.63D-14 7.10D-09. 2 vectors produced by pass 20 Test12= 7.16D-14 1.45D-09 XBig12= 3.49D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 536 with 69 vectors. Isotropic polarizability for W= 0.000000 88.17 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 -- -19.38691 -19.33464 -19.24165 -10.35856 -10.34493 Alpha occ. eigenvalues -- -10.30375 -10.28870 -10.27392 -10.26925 -1.32078 Alpha occ. eigenvalues -- -1.12223 -0.99876 -0.91207 -0.86593 -0.79361 Alpha occ. eigenvalues -- -0.78739 -0.71701 -0.66300 -0.63473 -0.61596 Alpha occ. eigenvalues -- -0.60149 -0.58639 -0.54990 -0.54121 -0.52284 Alpha occ. eigenvalues -- -0.51292 -0.48728 -0.47470 -0.46634 -0.45792 Alpha occ. eigenvalues -- -0.44567 -0.43355 -0.42674 -0.39889 -0.38141 Alpha occ. eigenvalues -- -0.37620 -0.35250 Alpha virt. eigenvalues -- 0.02657 0.03503 0.03884 0.04105 0.05198 Alpha virt. eigenvalues -- 0.05480 0.05762 0.06031 0.06288 0.07556 Alpha virt. eigenvalues -- 0.07936 0.08153 0.08546 0.10118 0.10802 Alpha virt. eigenvalues -- 0.11252 0.11334 0.11819 0.12045 0.12774 Alpha virt. eigenvalues -- 0.12899 0.13345 0.13537 0.14207 0.14318 Alpha virt. eigenvalues -- 0.14573 0.14948 0.15853 0.15939 0.16531 Alpha virt. eigenvalues -- 0.16835 0.17200 0.17998 0.18065 0.18909 Alpha virt. eigenvalues -- 0.19119 0.20204 0.21090 0.21606 0.21751 Alpha virt. eigenvalues -- 0.22515 0.22658 0.22930 0.23606 0.23960 Alpha virt. eigenvalues -- 0.24806 0.25043 0.25504 0.26119 0.26314 Alpha virt. eigenvalues -- 0.26701 0.27196 0.27943 0.28509 0.28875 Alpha virt. eigenvalues -- 0.29014 0.29664 0.30030 0.30396 0.30680 Alpha virt. eigenvalues -- 0.30865 0.31147 0.32058 0.32800 0.33235 Alpha virt. eigenvalues -- 0.34259 0.34411 0.35091 0.35308 0.35830 Alpha virt. eigenvalues -- 0.35997 0.36599 0.36805 0.38008 0.38155 Alpha virt. eigenvalues -- 0.38747 0.38968 0.39333 0.40007 0.40343 Alpha virt. eigenvalues -- 0.40533 0.41175 0.41283 0.41989 0.42430 Alpha virt. eigenvalues -- 0.42614 0.43655 0.44145 0.44362 0.44736 Alpha virt. eigenvalues -- 0.44914 0.45306 0.45809 0.45892 0.46307 Alpha virt. eigenvalues -- 0.47363 0.48053 0.48337 0.48406 0.49214 Alpha virt. eigenvalues -- 0.50002 0.50533 0.50856 0.51271 0.52100 Alpha virt. eigenvalues -- 0.52301 0.52718 0.53101 0.53497 0.53808 Alpha virt. eigenvalues -- 0.54343 0.54956 0.55558 0.56093 0.56275 Alpha virt. eigenvalues -- 0.56339 0.57271 0.58022 0.58666 0.59129 Alpha virt. eigenvalues -- 0.59907 0.60230 0.60485 0.61259 0.61654 Alpha virt. eigenvalues -- 0.61918 0.62862 0.63251 0.63927 0.64534 Alpha virt. eigenvalues -- 0.65015 0.65184 0.66319 0.66993 0.67549 Alpha virt. eigenvalues -- 0.68120 0.69351 0.70800 0.71401 0.72197 Alpha virt. eigenvalues -- 0.72317 0.72921 0.73485 0.73980 0.74986 Alpha virt. eigenvalues -- 0.75496 0.76056 0.76233 0.76710 0.77706 Alpha virt. eigenvalues -- 0.78702 0.79538 0.80276 0.81157 0.81241 Alpha virt. eigenvalues -- 0.82623 0.83010 0.83441 0.84312 0.84473 Alpha virt. eigenvalues -- 0.84951 0.85731 0.85965 0.87133 0.87317 Alpha virt. eigenvalues -- 0.87859 0.88556 0.89642 0.90049 0.90375 Alpha virt. eigenvalues -- 0.90938 0.91753 0.91990 0.92191 0.93115 Alpha virt. eigenvalues -- 0.93557 0.94000 0.95057 0.95157 0.95289 Alpha virt. eigenvalues -- 0.95905 0.96832 0.97928 0.98438 0.99047 Alpha virt. eigenvalues -- 0.99299 1.00026 1.00595 1.01450 1.02113 Alpha virt. eigenvalues -- 1.02595 1.03322 1.03809 1.04774 1.05173 Alpha virt. eigenvalues -- 1.05703 1.06100 1.07163 1.07458 1.07767 Alpha virt. eigenvalues -- 1.08235 1.09190 1.09991 1.10472 1.10848 Alpha virt. eigenvalues -- 1.11967 1.12134 1.12803 1.14119 1.14374 Alpha virt. eigenvalues -- 1.15010 1.15385 1.15811 1.16905 1.17637 Alpha virt. eigenvalues -- 1.17896 1.18286 1.19641 1.19821 1.21013 Alpha virt. eigenvalues -- 1.21307 1.21852 1.22280 1.23388 1.24276 Alpha virt. eigenvalues -- 1.25537 1.26250 1.26579 1.27367 1.27981 Alpha virt. eigenvalues -- 1.29414 1.29999 1.30832 1.31767 1.32938 Alpha virt. eigenvalues -- 1.33238 1.33956 1.34322 1.35039 1.36543 Alpha virt. eigenvalues -- 1.37106 1.37284 1.38035 1.38321 1.40482 Alpha virt. eigenvalues -- 1.40680 1.41158 1.41701 1.42294 1.43655 Alpha virt. eigenvalues -- 1.44463 1.45174 1.45448 1.46153 1.46872 Alpha virt. eigenvalues -- 1.47736 1.48486 1.48932 1.49507 1.49840 Alpha virt. eigenvalues -- 1.51168 1.51448 1.52710 1.53537 1.53725 Alpha virt. eigenvalues -- 1.54749 1.55179 1.56013 1.56312 1.58678 Alpha virt. eigenvalues -- 1.58951 1.59688 1.60048 1.60394 1.61234 Alpha virt. eigenvalues -- 1.61436 1.61910 1.62465 1.63652 1.64048 Alpha virt. eigenvalues -- 1.65169 1.65420 1.66104 1.66661 1.67322 Alpha virt. eigenvalues -- 1.68036 1.68648 1.68749 1.69829 1.70208 Alpha virt. eigenvalues -- 1.70849 1.71135 1.72405 1.73459 1.74184 Alpha virt. eigenvalues -- 1.74877 1.75908 1.76444 1.77158 1.77706 Alpha virt. eigenvalues -- 1.78904 1.79631 1.80128 1.80301 1.81477 Alpha virt. eigenvalues -- 1.82374 1.82587 1.83558 1.85222 1.85651 Alpha virt. eigenvalues -- 1.86348 1.86547 1.87952 1.88961 1.89342 Alpha virt. eigenvalues -- 1.90390 1.90471 1.92156 1.92750 1.93193 Alpha virt. eigenvalues -- 1.94361 1.95313 1.96566 1.96975 1.97467 Alpha virt. eigenvalues -- 1.98572 1.98766 2.01953 2.02078 2.02664 Alpha virt. eigenvalues -- 2.03841 2.05438 2.06417 2.06735 2.07590 Alpha virt. eigenvalues -- 2.08428 2.09848 2.10364 2.10815 2.12841 Alpha virt. eigenvalues -- 2.13811 2.14772 2.15024 2.15799 2.16290 Alpha virt. eigenvalues -- 2.17200 2.18748 2.19315 2.19683 2.21418 Alpha virt. eigenvalues -- 2.21699 2.22259 2.22570 2.24106 2.25284 Alpha virt. eigenvalues -- 2.27243 2.27900 2.28781 2.29504 2.29861 Alpha virt. eigenvalues -- 2.30948 2.32319 2.33538 2.33776 2.34720 Alpha virt. eigenvalues -- 2.35843 2.37887 2.39051 2.40250 2.41576 Alpha virt. eigenvalues -- 2.43571 2.45214 2.46401 2.47077 2.47649 Alpha virt. eigenvalues -- 2.48608 2.49373 2.50261 2.51429 2.54025 Alpha virt. eigenvalues -- 2.55700 2.56632 2.59205 2.61539 2.63339 Alpha virt. eigenvalues -- 2.64072 2.67040 2.68423 2.69702 2.72613 Alpha virt. eigenvalues -- 2.72913 2.76234 2.77372 2.79464 2.81332 Alpha virt. eigenvalues -- 2.84515 2.86912 2.87611 2.88428 2.89921 Alpha virt. eigenvalues -- 2.93585 2.93728 2.96123 2.98336 3.00747 Alpha virt. eigenvalues -- 3.02621 3.04246 3.06725 3.07643 3.09589 Alpha virt. eigenvalues -- 3.10957 3.13039 3.15405 3.17967 3.20102 Alpha virt. eigenvalues -- 3.21699 3.24035 3.27475 3.30121 3.30787 Alpha virt. eigenvalues -- 3.32581 3.34091 3.36578 3.37173 3.37750 Alpha virt. eigenvalues -- 3.39028 3.39270 3.40996 3.41861 3.43495 Alpha virt. eigenvalues -- 3.43827 3.45753 3.47113 3.48734 3.49776 Alpha virt. eigenvalues -- 3.50259 3.50673 3.52299 3.54002 3.54700 Alpha virt. eigenvalues -- 3.55864 3.57341 3.58131 3.59176 3.60461 Alpha virt. eigenvalues -- 3.61018 3.62321 3.62893 3.63550 3.64832 Alpha virt. eigenvalues -- 3.66038 3.67003 3.68160 3.68950 3.69446 Alpha virt. eigenvalues -- 3.71063 3.72777 3.74179 3.74844 3.75566 Alpha virt. eigenvalues -- 3.76092 3.77768 3.79108 3.79569 3.81172 Alpha virt. eigenvalues -- 3.82797 3.82975 3.83519 3.84312 3.84476 Alpha virt. eigenvalues -- 3.86684 3.87572 3.89629 3.90496 3.91921 Alpha virt. eigenvalues -- 3.92760 3.93301 3.95577 3.96701 3.97004 Alpha virt. eigenvalues -- 3.98511 4.00034 4.01187 4.01764 4.04189 Alpha virt. eigenvalues -- 4.05764 4.06348 4.07176 4.08292 4.09936 Alpha virt. eigenvalues -- 4.10792 4.12014 4.12848 4.13467 4.14935 Alpha virt. eigenvalues -- 4.16241 4.17187 4.18344 4.19980 4.20986 Alpha virt. eigenvalues -- 4.21360 4.23944 4.25546 4.26715 4.27942 Alpha virt. eigenvalues -- 4.28497 4.30062 4.30544 4.31779 4.34205 Alpha virt. eigenvalues -- 4.35708 4.36921 4.38921 4.42608 4.42711 Alpha virt. eigenvalues -- 4.43363 4.44515 4.44994 4.46396 4.48859 Alpha virt. eigenvalues -- 4.50169 4.50898 4.52414 4.54745 4.55057 Alpha virt. eigenvalues -- 4.56844 4.57774 4.59066 4.60954 4.62143 Alpha virt. eigenvalues -- 4.64586 4.65133 4.66442 4.67690 4.69014 Alpha virt. eigenvalues -- 4.69981 4.71055 4.72456 4.73887 4.75757 Alpha virt. eigenvalues -- 4.76596 4.77204 4.79639 4.80667 4.82031 Alpha virt. eigenvalues -- 4.84049 4.84339 4.85675 4.88385 4.89400 Alpha virt. eigenvalues -- 4.90808 4.91433 4.93296 4.95269 4.96367 Alpha virt. eigenvalues -- 4.99210 5.01320 5.02866 5.03790 5.05196 Alpha virt. eigenvalues -- 5.06388 5.07687 5.08573 5.10125 5.11889 Alpha virt. eigenvalues -- 5.12757 5.14211 5.16493 5.16937 5.18218 Alpha virt. eigenvalues -- 5.19133 5.19601 5.22124 5.23016 5.23267 Alpha virt. eigenvalues -- 5.25206 5.26667 5.28265 5.29607 5.30521 Alpha virt. eigenvalues -- 5.32379 5.33767 5.35261 5.36865 5.37292 Alpha virt. eigenvalues -- 5.40107 5.40746 5.42502 5.43856 5.46093 Alpha virt. eigenvalues -- 5.46344 5.49190 5.50376 5.53154 5.57158 Alpha virt. eigenvalues -- 5.58854 5.61590 5.62287 5.63174 5.65539 Alpha virt. eigenvalues -- 5.67344 5.71441 5.72568 5.76653 5.81475 Alpha virt. eigenvalues -- 5.83679 5.84930 5.87100 5.88756 5.91277 Alpha virt. eigenvalues -- 5.92228 5.95227 5.96734 5.99376 6.01076 Alpha virt. eigenvalues -- 6.01905 6.03369 6.05085 6.08470 6.13058 Alpha virt. eigenvalues -- 6.14987 6.16204 6.20998 6.26434 6.28505 Alpha virt. eigenvalues -- 6.30883 6.32236 6.39641 6.47659 6.49922 Alpha virt. eigenvalues -- 6.53091 6.55418 6.59403 6.62425 6.64818 Alpha virt. eigenvalues -- 6.66864 6.68842 6.70198 6.72181 6.74117 Alpha virt. eigenvalues -- 6.76161 6.77407 6.80828 6.82706 6.83296 Alpha virt. eigenvalues -- 6.88610 6.92364 6.97385 7.00709 7.11768 Alpha virt. eigenvalues -- 7.12949 7.14276 7.18693 7.24571 7.26859 Alpha virt. eigenvalues -- 7.28145 7.32570 7.37149 7.42506 7.43430 Alpha virt. eigenvalues -- 7.58223 7.75625 7.76480 7.93068 8.04026 Alpha virt. eigenvalues -- 8.28936 8.38130 13.36047 15.20137 16.86296 Alpha virt. eigenvalues -- 17.44161 17.49971 17.93841 18.20864 18.44735 Alpha virt. eigenvalues -- 19.49516 Beta occ. eigenvalues -- -19.37824 -19.31774 -19.24154 -10.35889 -10.34493 Beta occ. eigenvalues -- -10.30347 -10.28871 -10.27392 -10.26925 -1.29257 Beta occ. eigenvalues -- -1.12188 -0.96875 -0.90827 -0.86036 -0.79318 Beta occ. eigenvalues -- -0.78202 -0.71165 -0.66115 -0.61441 -0.60560 Beta occ. eigenvalues -- -0.58691 -0.57341 -0.54121 -0.53215 -0.51332 Beta occ. eigenvalues -- -0.50202 -0.48306 -0.47146 -0.46602 -0.44729 Beta occ. eigenvalues -- -0.44438 -0.42844 -0.42391 -0.39758 -0.36206 Beta occ. eigenvalues -- -0.35337 Beta virt. eigenvalues -- -0.04576 0.02702 0.03542 0.03895 0.04134 Beta virt. eigenvalues -- 0.05249 0.05494 0.05777 0.06044 0.06314 Beta virt. eigenvalues -- 0.07597 0.07952 0.08179 0.08551 0.10209 Beta virt. eigenvalues -- 0.10854 0.11272 0.11382 0.11831 0.12133 Beta virt. eigenvalues -- 0.12866 0.13018 0.13366 0.13583 0.14234 Beta virt. eigenvalues -- 0.14346 0.14639 0.14989 0.15914 0.16005 Beta virt. eigenvalues -- 0.16641 0.16994 0.17344 0.18052 0.18159 Beta virt. eigenvalues -- 0.18994 0.19191 0.20286 0.21154 0.21731 Beta virt. eigenvalues -- 0.22060 0.22565 0.22719 0.23054 0.23781 Beta virt. eigenvalues -- 0.24261 0.24867 0.25382 0.25565 0.26291 Beta virt. eigenvalues -- 0.26399 0.26793 0.27284 0.27982 0.28554 Beta virt. eigenvalues -- 0.28932 0.29062 0.29766 0.30045 0.30452 Beta virt. eigenvalues -- 0.30740 0.31045 0.31199 0.32098 0.32835 Beta virt. eigenvalues -- 0.33270 0.34294 0.34470 0.35106 0.35358 Beta virt. eigenvalues -- 0.35863 0.36091 0.36616 0.36860 0.38042 Beta virt. eigenvalues -- 0.38177 0.38771 0.38998 0.39369 0.40023 Beta virt. eigenvalues -- 0.40380 0.40553 0.41223 0.41296 0.42031 Beta virt. eigenvalues -- 0.42444 0.42673 0.43685 0.44179 0.44364 Beta virt. eigenvalues -- 0.44745 0.44939 0.45389 0.45836 0.45985 Beta virt. eigenvalues -- 0.46300 0.47376 0.48082 0.48380 0.48428 Beta virt. eigenvalues -- 0.49263 0.50032 0.50560 0.50928 0.51322 Beta virt. eigenvalues -- 0.52200 0.52366 0.52751 0.53149 0.53545 Beta virt. eigenvalues -- 0.53820 0.54363 0.54979 0.55589 0.56158 Beta virt. eigenvalues -- 0.56285 0.56379 0.57300 0.58042 0.58683 Beta virt. eigenvalues -- 0.59165 0.59974 0.60241 0.60525 0.61298 Beta virt. eigenvalues -- 0.61850 0.61957 0.62921 0.63265 0.63954 Beta virt. eigenvalues -- 0.64563 0.65025 0.65287 0.66386 0.67032 Beta virt. eigenvalues -- 0.67578 0.68139 0.69374 0.70888 0.71488 Beta virt. eigenvalues -- 0.72285 0.72348 0.72953 0.73561 0.74043 Beta virt. eigenvalues -- 0.75004 0.75552 0.76167 0.76265 0.76734 Beta virt. eigenvalues -- 0.77729 0.78814 0.79698 0.80332 0.81210 Beta virt. eigenvalues -- 0.81316 0.82685 0.83018 0.83517 0.84389 Beta virt. eigenvalues -- 0.84548 0.85047 0.85849 0.86002 0.87185 Beta virt. eigenvalues -- 0.87445 0.87911 0.88580 0.89723 0.90152 Beta virt. eigenvalues -- 0.90424 0.91017 0.91837 0.92060 0.92285 Beta virt. eigenvalues -- 0.93167 0.93691 0.94109 0.95119 0.95359 Beta virt. eigenvalues -- 0.95426 0.95971 0.96892 0.98060 0.98519 Beta virt. eigenvalues -- 0.99203 0.99362 1.00097 1.00677 1.01533 Beta virt. eigenvalues -- 1.02184 1.02703 1.03388 1.03903 1.04833 Beta virt. eigenvalues -- 1.05220 1.05793 1.06122 1.07305 1.07599 Beta virt. eigenvalues -- 1.07846 1.08429 1.09269 1.10050 1.10532 Beta virt. eigenvalues -- 1.10870 1.12101 1.12176 1.12839 1.14175 Beta virt. eigenvalues -- 1.14471 1.15043 1.15487 1.15830 1.16932 Beta virt. eigenvalues -- 1.17667 1.17940 1.18429 1.19798 1.19861 Beta virt. eigenvalues -- 1.21027 1.21322 1.21971 1.22300 1.23405 Beta virt. eigenvalues -- 1.24334 1.25566 1.26309 1.26614 1.27497 Beta virt. eigenvalues -- 1.28045 1.29442 1.30022 1.30887 1.31810 Beta virt. eigenvalues -- 1.32976 1.33297 1.33993 1.34343 1.35072 Beta virt. eigenvalues -- 1.36628 1.37195 1.37351 1.38092 1.38348 Beta virt. eigenvalues -- 1.40636 1.40724 1.41233 1.41730 1.42369 Beta virt. eigenvalues -- 1.43690 1.44537 1.45230 1.45489 1.46219 Beta virt. eigenvalues -- 1.46917 1.47822 1.48546 1.48969 1.49544 Beta virt. eigenvalues -- 1.49889 1.51296 1.51553 1.52790 1.53636 Beta virt. eigenvalues -- 1.53803 1.54779 1.55234 1.56061 1.56410 Beta virt. eigenvalues -- 1.58744 1.59034 1.59714 1.60097 1.60497 Beta virt. eigenvalues -- 1.61366 1.61488 1.61938 1.62499 1.63672 Beta virt. eigenvalues -- 1.64113 1.65215 1.65452 1.66150 1.66702 Beta virt. eigenvalues -- 1.67338 1.68085 1.68677 1.68784 1.69942 Beta virt. eigenvalues -- 1.70249 1.70899 1.71184 1.72524 1.73511 Beta virt. eigenvalues -- 1.74243 1.74964 1.75990 1.76488 1.77216 Beta virt. eigenvalues -- 1.77764 1.79024 1.79807 1.80176 1.80381 Beta virt. eigenvalues -- 1.81515 1.82466 1.82694 1.83639 1.85343 Beta virt. eigenvalues -- 1.85727 1.86444 1.86682 1.88021 1.88994 Beta virt. eigenvalues -- 1.89386 1.90487 1.90498 1.92270 1.92794 Beta virt. eigenvalues -- 1.93388 1.94391 1.95618 1.96698 1.97176 Beta virt. eigenvalues -- 1.97551 1.98679 1.98846 2.02206 2.02304 Beta virt. eigenvalues -- 2.02776 2.03947 2.05543 2.06501 2.06903 Beta virt. eigenvalues -- 2.07642 2.08506 2.10105 2.10495 2.11141 Beta virt. eigenvalues -- 2.13008 2.13875 2.14911 2.15218 2.15907 Beta virt. eigenvalues -- 2.16734 2.17734 2.18931 2.19611 2.19908 Beta virt. eigenvalues -- 2.21602 2.21856 2.22433 2.22792 2.24349 Beta virt. eigenvalues -- 2.25635 2.27388 2.28497 2.28928 2.29793 Beta virt. eigenvalues -- 2.30751 2.31124 2.32800 2.33895 2.34091 Beta virt. eigenvalues -- 2.35065 2.36004 2.38143 2.39438 2.40599 Beta virt. eigenvalues -- 2.41941 2.43775 2.45448 2.46838 2.47314 Beta virt. eigenvalues -- 2.47880 2.48808 2.49667 2.50517 2.51811 Beta virt. eigenvalues -- 2.54138 2.56017 2.56976 2.59495 2.61914 Beta virt. eigenvalues -- 2.63495 2.64305 2.67254 2.68690 2.69888 Beta virt. eigenvalues -- 2.72867 2.73120 2.76635 2.77590 2.79892 Beta virt. eigenvalues -- 2.81638 2.84849 2.87203 2.87874 2.88698 Beta virt. eigenvalues -- 2.90490 2.93672 2.94000 2.96426 2.98482 Beta virt. eigenvalues -- 3.01029 3.02785 3.04597 3.06804 3.07721 Beta virt. eigenvalues -- 3.09750 3.11017 3.13222 3.15507 3.18238 Beta virt. eigenvalues -- 3.20231 3.21864 3.24100 3.27682 3.30285 Beta virt. eigenvalues -- 3.31196 3.32625 3.34384 3.37018 3.37401 Beta virt. eigenvalues -- 3.38049 3.39185 3.39478 3.41204 3.42127 Beta virt. eigenvalues -- 3.43648 3.43991 3.45785 3.47211 3.48811 Beta virt. eigenvalues -- 3.49816 3.50403 3.50743 3.52396 3.54035 Beta virt. eigenvalues -- 3.54715 3.55931 3.57388 3.58149 3.59198 Beta virt. eigenvalues -- 3.60587 3.61124 3.62385 3.62931 3.63574 Beta virt. eigenvalues -- 3.64868 3.66062 3.67034 3.68246 3.68980 Beta virt. eigenvalues -- 3.69467 3.71089 3.72822 3.74209 3.74906 Beta virt. eigenvalues -- 3.75622 3.76173 3.77802 3.79143 3.79599 Beta virt. eigenvalues -- 3.81214 3.82823 3.83024 3.83543 3.84373 Beta virt. eigenvalues -- 3.84548 3.86749 3.87618 3.89681 3.90531 Beta virt. eigenvalues -- 3.91963 3.92779 3.93376 3.95656 3.96759 Beta virt. eigenvalues -- 3.97048 3.98559 4.00102 4.01379 4.01898 Beta virt. eigenvalues -- 4.04218 4.05844 4.06388 4.07213 4.08389 Beta virt. eigenvalues -- 4.09977 4.10856 4.12099 4.12989 4.13641 Beta virt. eigenvalues -- 4.15022 4.16411 4.17247 4.18450 4.20027 Beta virt. eigenvalues -- 4.21060 4.21419 4.23998 4.25731 4.26757 Beta virt. eigenvalues -- 4.28012 4.28540 4.30118 4.30639 4.32083 Beta virt. eigenvalues -- 4.34333 4.35745 4.37179 4.39188 4.42646 Beta virt. eigenvalues -- 4.42815 4.43643 4.44679 4.45041 4.46668 Beta virt. eigenvalues -- 4.49736 4.50195 4.51141 4.52638 4.54903 Beta virt. eigenvalues -- 4.55554 4.57224 4.57933 4.59482 4.61049 Beta virt. eigenvalues -- 4.62280 4.64876 4.65183 4.66588 4.67954 Beta virt. eigenvalues -- 4.69161 4.70252 4.71139 4.72485 4.74002 Beta virt. eigenvalues -- 4.75886 4.76845 4.77599 4.79922 4.81002 Beta virt. eigenvalues -- 4.82274 4.84136 4.84597 4.86034 4.88492 Beta virt. eigenvalues -- 4.89474 4.90888 4.91531 4.93758 4.95328 Beta virt. eigenvalues -- 4.96523 4.99298 5.01450 5.02912 5.03871 Beta virt. eigenvalues -- 5.05322 5.06452 5.07807 5.08616 5.10193 Beta virt. eigenvalues -- 5.11930 5.12830 5.14268 5.16543 5.16974 Beta virt. eigenvalues -- 5.18271 5.19256 5.19670 5.22162 5.23069 Beta virt. eigenvalues -- 5.23348 5.25280 5.26734 5.28344 5.29677 Beta virt. eigenvalues -- 5.30562 5.32426 5.33825 5.35313 5.37013 Beta virt. eigenvalues -- 5.37307 5.40139 5.40814 5.42529 5.43908 Beta virt. eigenvalues -- 5.46204 5.46432 5.49218 5.50401 5.53192 Beta virt. eigenvalues -- 5.57207 5.58867 5.61768 5.62335 5.63356 Beta virt. eigenvalues -- 5.65568 5.67449 5.71480 5.72605 5.76907 Beta virt. eigenvalues -- 5.81627 5.83968 5.85129 5.87217 5.88915 Beta virt. eigenvalues -- 5.91476 5.92876 5.95306 5.96761 5.99580 Beta virt. eigenvalues -- 6.02021 6.02261 6.04044 6.05716 6.08700 Beta virt. eigenvalues -- 6.13398 6.15701 6.16501 6.21716 6.28969 Beta virt. eigenvalues -- 6.31536 6.32624 6.34671 6.39962 6.49474 Beta virt. eigenvalues -- 6.52956 6.53706 6.56156 6.59527 6.62684 Beta virt. eigenvalues -- 6.65234 6.68222 6.69364 6.71830 6.72912 Beta virt. eigenvalues -- 6.75187 6.76669 6.78666 6.83799 6.84797 Beta virt. eigenvalues -- 6.87168 6.89688 6.93717 7.00138 7.04511 Beta virt. eigenvalues -- 7.12222 7.15288 7.15567 7.20312 7.25454 Beta virt. eigenvalues -- 7.28387 7.29512 7.33736 7.38149 7.43527 Beta virt. eigenvalues -- 7.45519 7.58274 7.75713 7.77463 7.94363 Beta virt. eigenvalues -- 8.04098 8.29979 8.38188 13.38902 15.21475 Beta virt. eigenvalues -- 16.86307 17.44178 17.49977 17.93834 18.20872 Beta virt. eigenvalues -- 18.44738 19.49520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.380134 0.502138 0.014499 0.004856 -0.068430 -0.032566 2 C 0.502138 7.431082 0.469800 0.461944 -0.877572 -0.044003 3 H 0.014499 0.469800 0.370625 -0.000773 -0.092882 -0.007876 4 H 0.004856 0.461944 -0.000773 0.379953 -0.071456 0.000860 5 C -0.068430 -0.877572 -0.092882 -0.071456 5.936225 -0.257227 6 C -0.032566 -0.044003 -0.007876 0.000860 -0.257227 6.425514 7 H -0.002999 0.005152 -0.017147 0.006493 0.019173 0.316314 8 H -0.038695 -0.185550 -0.015462 -0.009283 -0.065675 0.429009 9 C 0.004194 0.008672 0.007861 -0.001840 0.071196 -0.072529 10 H 0.000158 -0.007913 -0.001908 -0.000804 0.000696 0.040517 11 H 0.000200 0.010431 0.002723 0.000445 0.001159 -0.158604 12 C 0.002572 0.012968 0.001036 0.001084 -0.019554 0.074774 13 H 0.000404 0.003192 0.000029 0.000206 -0.010215 -0.010652 14 H 0.000114 0.001482 0.000081 0.000128 -0.005472 0.002710 15 C 0.003168 -0.113678 -0.011974 -0.032576 -0.311338 -0.078894 16 H -0.003428 -0.057633 -0.006389 -0.003951 0.019141 -0.010789 17 H 0.002918 0.049161 0.005912 -0.000304 -0.037807 -0.071776 18 H -0.002537 -0.039919 -0.002771 -0.012265 -0.068784 0.019660 19 O 0.009386 -0.016946 0.005588 0.010777 -0.717270 0.302022 20 H -0.003876 -0.037154 -0.003334 -0.002258 0.094220 -0.086415 21 O -0.000191 -0.004048 0.000254 -0.000349 -0.036139 -0.015464 22 O -0.000030 0.000519 0.000081 -0.000023 0.003644 -0.011541 7 8 9 10 11 12 1 H -0.002999 -0.038695 0.004194 0.000158 0.000200 0.002572 2 C 0.005152 -0.185550 0.008672 -0.007913 0.010431 0.012968 3 H -0.017147 -0.015462 0.007861 -0.001908 0.002723 0.001036 4 H 0.006493 -0.009283 -0.001840 -0.000804 0.000445 0.001084 5 C 0.019173 -0.065675 0.071196 0.000696 0.001159 -0.019554 6 C 0.316314 0.429009 -0.072529 0.040517 -0.158604 0.074774 7 H 0.686653 -0.044129 -0.239249 0.031398 -0.098309 0.049385 8 H -0.044129 0.718915 -0.079720 0.030511 -0.068967 -0.048449 9 C -0.239249 -0.079720 6.036799 0.312414 0.571728 -0.183598 10 H 0.031398 0.030511 0.312414 0.580631 -0.175274 0.120149 11 H -0.098309 -0.068967 0.571728 -0.175274 0.850319 -0.183302 12 C 0.049385 -0.048449 -0.183598 0.120149 -0.183302 5.733903 13 H 0.001648 -0.035768 0.017012 -0.003343 0.016980 0.298777 14 H 0.003718 0.002518 -0.080359 0.008741 -0.043443 0.468826 15 C 0.004930 0.039231 -0.003611 0.029257 -0.012639 -0.012636 16 H 0.000019 0.008266 0.000801 -0.002355 -0.000955 -0.001894 17 H -0.007781 -0.016740 0.016872 -0.038764 0.017434 -0.009054 18 H -0.004543 0.008779 0.001736 0.007163 -0.002197 -0.002512 19 O -0.009853 -0.003521 0.000096 -0.005036 0.001353 0.006342 20 H 0.006222 0.011994 -0.003770 0.003456 -0.000278 -0.000166 21 O -0.003278 0.007875 0.030854 -0.029997 0.010342 -0.019876 22 O -0.003119 -0.002076 0.051527 -0.058038 0.033898 -0.077757 13 14 15 16 17 18 1 H 0.000404 0.000114 0.003168 -0.003428 0.002918 -0.002537 2 C 0.003192 0.001482 -0.113678 -0.057633 0.049161 -0.039919 3 H 0.000029 0.000081 -0.011974 -0.006389 0.005912 -0.002771 4 H 0.000206 0.000128 -0.032576 -0.003951 -0.000304 -0.012265 5 C -0.010215 -0.005472 -0.311338 0.019141 -0.037807 -0.068784 6 C -0.010652 0.002710 -0.078894 -0.010789 -0.071776 0.019660 7 H 0.001648 0.003718 0.004930 0.000019 -0.007781 -0.004543 8 H -0.035768 0.002518 0.039231 0.008266 -0.016740 0.008779 9 C 0.017012 -0.080359 -0.003611 0.000801 0.016872 0.001736 10 H -0.003343 0.008741 0.029257 -0.002355 -0.038764 0.007163 11 H 0.016980 -0.043443 -0.012639 -0.000955 0.017434 -0.002197 12 C 0.298777 0.468826 -0.012636 -0.001894 -0.009054 -0.002512 13 H 0.426305 -0.047930 -0.007484 -0.000186 0.005205 -0.001004 14 H -0.047930 0.533806 0.004318 -0.000188 -0.002443 0.000222 15 C -0.007484 0.004318 6.569188 0.404230 0.265158 0.541490 16 H -0.000186 -0.000188 0.404230 0.367507 -0.025138 0.006876 17 H 0.005205 -0.002443 0.265158 -0.025138 0.486212 -0.035116 18 H -0.001004 0.000222 0.541490 0.006876 -0.035116 0.456288 19 O 0.010400 0.004624 0.055302 0.006595 -0.012438 -0.018473 20 H 0.005778 -0.001394 0.042015 -0.003270 0.017453 0.002246 21 O 0.061429 -0.116007 0.002131 0.000189 0.019121 -0.002124 22 O 0.008388 -0.003782 -0.013344 -0.002316 0.011834 0.001065 19 20 21 22 1 H 0.009386 -0.003876 -0.000191 -0.000030 2 C -0.016946 -0.037154 -0.004048 0.000519 3 H 0.005588 -0.003334 0.000254 0.000081 4 H 0.010777 -0.002258 -0.000349 -0.000023 5 C -0.717270 0.094220 -0.036139 0.003644 6 C 0.302022 -0.086415 -0.015464 -0.011541 7 H -0.009853 0.006222 -0.003278 -0.003119 8 H -0.003521 0.011994 0.007875 -0.002076 9 C 0.000096 -0.003770 0.030854 0.051527 10 H -0.005036 0.003456 -0.029997 -0.058038 11 H 0.001353 -0.000278 0.010342 0.033898 12 C 0.006342 -0.000166 -0.019876 -0.077757 13 H 0.010400 0.005778 0.061429 0.008388 14 H 0.004624 -0.001394 -0.116007 -0.003782 15 C 0.055302 0.042015 0.002131 -0.013344 16 H 0.006595 -0.003270 0.000189 -0.002316 17 H -0.012438 0.017453 0.019121 0.011834 18 H -0.018473 0.002246 -0.002124 0.001065 19 O 9.395753 0.006458 -0.055216 0.007475 20 H 0.006458 0.769145 0.004035 -0.004918 21 O -0.055216 0.004035 8.556121 -0.308272 22 O 0.007475 -0.004918 -0.308272 8.757579 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002423 0.001409 0.001128 -0.000819 -0.003450 -0.000943 2 C 0.001409 0.005866 0.001663 -0.001633 -0.008502 0.000499 3 H 0.001128 0.001663 0.001088 -0.000043 -0.002800 -0.000742 4 H -0.000819 -0.001633 -0.000043 0.000110 0.001721 0.000793 5 C -0.003450 -0.008502 -0.002800 0.001721 0.024179 -0.000297 6 C -0.000943 0.000499 -0.000742 0.000793 -0.000297 0.004446 7 H -0.000930 -0.002571 -0.001244 0.000057 0.003803 -0.001797 8 H -0.000768 0.000131 -0.000705 0.000452 0.002294 -0.001395 9 C 0.000067 -0.000128 -0.000123 0.000039 0.000214 0.001341 10 H -0.000048 0.000104 0.000003 0.000042 0.000965 -0.001560 11 H 0.000203 0.000268 0.000122 -0.000044 -0.003194 -0.000118 12 C 0.000236 0.000161 0.000050 -0.000073 -0.001546 -0.003174 13 H -0.000053 -0.000505 0.000005 -0.000041 -0.000771 -0.000283 14 H -0.000054 -0.000137 -0.000031 0.000003 0.000588 0.001923 15 C 0.000968 -0.000067 0.001009 -0.000676 -0.006550 -0.002693 16 H 0.000433 0.000552 0.000310 -0.000378 0.002146 -0.000985 17 H -0.000175 -0.000484 -0.000138 0.000205 -0.007531 0.002667 18 H 0.000197 0.001288 0.000372 -0.000088 0.000836 -0.001495 19 O 0.000252 0.001323 0.000195 0.000224 -0.004164 -0.000031 20 H 0.000033 -0.000361 -0.000191 0.000042 0.001466 -0.000676 21 O 0.000284 0.000927 0.000111 -0.000022 -0.006292 0.004881 22 O -0.000043 0.000314 -0.000083 0.000113 0.004508 0.001772 7 8 9 10 11 12 1 H -0.000930 -0.000768 0.000067 -0.000048 0.000203 0.000236 2 C -0.002571 0.000131 -0.000128 0.000104 0.000268 0.000161 3 H -0.001244 -0.000705 -0.000123 0.000003 0.000122 0.000050 4 H 0.000057 0.000452 0.000039 0.000042 -0.000044 -0.000073 5 C 0.003803 0.002294 0.000214 0.000965 -0.003194 -0.001546 6 C -0.001797 -0.001395 0.001341 -0.001560 -0.000118 -0.003174 7 H 0.005365 0.004130 -0.000285 -0.001590 -0.000683 -0.001439 8 H 0.004130 0.002765 -0.000160 -0.000322 -0.003293 -0.001929 9 C -0.000285 -0.000160 0.022896 0.002301 -0.004363 -0.006576 10 H -0.001590 -0.000322 0.002301 -0.007317 0.003353 -0.003926 11 H -0.000683 -0.003293 -0.004363 0.003353 -0.001376 0.009667 12 C -0.001439 -0.001929 -0.006576 -0.003926 0.009667 -0.024368 13 H -0.001006 -0.000556 0.001532 -0.000497 0.004202 0.007228 14 H 0.000546 0.001361 0.002323 0.001865 -0.002212 0.006907 15 C -0.001587 -0.000605 0.002300 -0.001325 0.002255 0.000800 16 H -0.001035 -0.000739 -0.000088 0.000399 0.000414 0.000596 17 H 0.000514 0.001146 -0.000749 0.001105 -0.000535 -0.000072 18 H -0.000341 -0.000544 0.000151 -0.000386 0.000189 0.000185 19 O -0.000078 0.000435 -0.000147 0.000235 -0.000212 0.000414 20 H 0.000256 -0.000192 -0.000290 0.000202 -0.000004 0.000725 21 O -0.001310 -0.001939 -0.000668 -0.001105 0.000086 -0.007929 22 O 0.001319 0.000294 -0.000895 0.003232 -0.003053 0.010432 13 14 15 16 17 18 1 H -0.000053 -0.000054 0.000968 0.000433 -0.000175 0.000197 2 C -0.000505 -0.000137 -0.000067 0.000552 -0.000484 0.001288 3 H 0.000005 -0.000031 0.001009 0.000310 -0.000138 0.000372 4 H -0.000041 0.000003 -0.000676 -0.000378 0.000205 -0.000088 5 C -0.000771 0.000588 -0.006550 0.002146 -0.007531 0.000836 6 C -0.000283 0.001923 -0.002693 -0.000985 0.002667 -0.001495 7 H -0.001006 0.000546 -0.001587 -0.001035 0.000514 -0.000341 8 H -0.000556 0.001361 -0.000605 -0.000739 0.001146 -0.000544 9 C 0.001532 0.002323 0.002300 -0.000088 -0.000749 0.000151 10 H -0.000497 0.001865 -0.001325 0.000399 0.001105 -0.000386 11 H 0.004202 -0.002212 0.002255 0.000414 -0.000535 0.000189 12 C 0.007228 0.006907 0.000800 0.000596 -0.000072 0.000185 13 H 0.001146 -0.004793 -0.000254 0.000029 -0.000212 0.000098 14 H -0.004793 -0.003942 -0.000679 -0.000064 -0.000208 -0.000013 15 C -0.000254 -0.000679 0.008179 -0.000500 -0.001305 0.000148 16 H 0.000029 -0.000064 -0.000500 0.004922 -0.008262 0.002404 17 H -0.000212 -0.000208 -0.001305 -0.008262 0.018337 -0.003117 18 H 0.000098 -0.000013 0.000148 0.002404 -0.003117 0.000471 19 O -0.000341 -0.000265 0.000708 -0.000559 0.001441 -0.000092 20 H -0.000496 -0.000227 -0.000005 0.000407 -0.001381 0.000104 21 O -0.002315 -0.000825 0.005999 0.001036 -0.003383 0.000789 22 O 0.002127 -0.005246 -0.009738 -0.001537 0.007397 -0.001655 19 20 21 22 1 H 0.000252 0.000033 0.000284 -0.000043 2 C 0.001323 -0.000361 0.000927 0.000314 3 H 0.000195 -0.000191 0.000111 -0.000083 4 H 0.000224 0.000042 -0.000022 0.000113 5 C -0.004164 0.001466 -0.006292 0.004508 6 C -0.000031 -0.000676 0.004881 0.001772 7 H -0.000078 0.000256 -0.001310 0.001319 8 H 0.000435 -0.000192 -0.001939 0.000294 9 C -0.000147 -0.000290 -0.000668 -0.000895 10 H 0.000235 0.000202 -0.001105 0.003232 11 H -0.000212 -0.000004 0.000086 -0.003053 12 C 0.000414 0.000725 -0.007929 0.010432 13 H -0.000341 -0.000496 -0.002315 0.002127 14 H -0.000265 -0.000227 -0.000825 -0.005246 15 C 0.000708 -0.000005 0.005999 -0.009738 16 H -0.000559 0.000407 0.001036 -0.001537 17 H 0.001441 -0.001381 -0.003383 0.007397 18 H -0.000092 0.000104 0.000789 -0.001655 19 O 0.006993 -0.002057 -0.000286 0.001199 20 H -0.002057 0.001622 0.002327 -0.001410 21 O -0.000286 0.002327 0.454452 -0.168930 22 O 0.001199 -0.001410 -0.168930 0.874615 Mulliken charges and spin densities: 1 2 1 H 0.228012 0.000349 2 C -1.572124 0.000116 3 H 0.282028 -0.000044 4 H 0.269136 -0.000015 5 C 2.494368 -0.002379 6 C -0.753041 0.002134 7 H 0.299302 0.000092 8 H 0.356939 -0.000138 9 C -0.467087 0.018695 10 H 0.158339 -0.004269 11 H 0.226956 0.001671 12 C -0.211019 -0.013629 13 H 0.260829 0.004244 14 H 0.269732 -0.003180 15 C -1.362245 -0.003615 16 H 0.304867 -0.000499 17 H 0.360082 0.005264 18 H 0.146722 -0.000498 19 O -0.983420 0.005187 20 H 0.183810 -0.000104 21 O -0.101390 0.275886 22 O -0.390797 0.714732 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.792947 0.000406 5 C 2.494368 -0.002379 6 C -0.096801 0.002088 9 C -0.081791 0.016097 12 C 0.319542 -0.012565 15 C -0.550573 0.000652 19 O -0.799610 0.005083 21 O -0.101390 0.275886 22 O -0.390797 0.714732 APT charges: 1 1 H -0.007769 2 C 0.014947 3 H -0.005871 4 H -0.010547 5 C 0.487438 6 C 0.032742 7 H -0.028984 8 H -0.030128 9 C 0.040880 10 H 0.001297 11 H -0.021597 12 C 0.363993 13 H 0.012452 14 H -0.013236 15 C -0.024608 16 H -0.004177 17 H -0.006947 18 H -0.005652 19 O -0.658402 20 H 0.290110 21 O -0.339079 22 O -0.086859 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.009240 5 C 0.487438 6 C -0.026371 9 C 0.020580 12 C 0.363208 15 C -0.041384 19 O -0.368292 21 O -0.339079 22 O -0.086859 Electronic spatial extent (au): = 1363.5360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0447 Y= 2.6400 Z= 1.0365 Tot= 2.8365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0458 YY= -55.2512 ZZ= -58.1469 XY= 4.1368 XZ= -4.2565 YZ= -0.9242 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8979 YY= 1.8968 ZZ= -0.9989 XY= 4.1368 XZ= -4.2565 YZ= -0.9242 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.6540 YYY= -3.6833 ZZZ= -0.7682 XYY= 4.6042 XXY= 9.6982 XXZ= -4.3434 XZZ= 8.2335 YZZ= 1.4618 YYZ= -2.4409 XYZ= 1.7429 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1120.7039 YYYY= -386.8814 ZZZZ= -264.4818 XXXY= 21.1371 XXXZ= -10.5470 YYYX= 2.1562 YYYZ= 5.1268 ZZZX= -7.2687 ZZZY= -0.5579 XXYY= -251.1225 XXZZ= -229.9781 YYZZ= -107.4148 XXYZ= 0.6800 YYXZ= -1.5500 ZZXY= -8.9258 N-N= 5.089384637049D+02 E-N=-2.097948092837D+03 KE= 4.593193882553D+02 Exact polarizability: 96.399 -1.664 87.367 2.520 -2.917 80.746 Approx polarizability: 92.868 -3.623 93.920 3.558 -2.956 94.174 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00003 0.12792 0.04565 0.04267 2 C(13) -0.00010 -0.10724 -0.03827 -0.03577 3 H(1) 0.00005 0.22901 0.08172 0.07639 4 H(1) 0.00000 -0.00301 -0.00107 -0.00100 5 C(13) 0.00000 -0.00374 -0.00134 -0.00125 6 C(13) -0.00069 -0.77755 -0.27745 -0.25936 7 H(1) 0.00021 0.95426 0.34050 0.31831 8 H(1) 0.00016 0.71825 0.25629 0.23958 9 C(13) 0.00586 6.58542 2.34984 2.19666 10 H(1) -0.00035 -1.54970 -0.55297 -0.51693 11 H(1) -0.00009 -0.42145 -0.15038 -0.14058 12 C(13) -0.01048 -11.78275 -4.20438 -3.93030 13 H(1) 0.00030 1.32916 0.47428 0.44336 14 H(1) 0.00337 15.08297 5.38198 5.03114 15 C(13) -0.00035 -0.39685 -0.14160 -0.13237 16 H(1) -0.00002 -0.07383 -0.02634 -0.02463 17 H(1) 0.00000 0.00172 0.00061 0.00057 18 H(1) -0.00001 -0.02523 -0.00900 -0.00842 19 O(17) 0.00007 -0.04225 -0.01508 -0.01409 20 H(1) -0.00029 -1.29535 -0.46221 -0.43208 21 O(17) 0.04102 -24.86851 -8.87370 -8.29524 22 O(17) 0.03997 -24.23088 -8.64618 -8.08255 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001352 -0.000612 -0.000740 2 Atom 0.001846 -0.000987 -0.000859 3 Atom 0.001350 -0.000645 -0.000705 4 Atom 0.001632 -0.000833 -0.000799 5 Atom 0.005241 -0.002623 -0.002618 6 Atom 0.002499 -0.000040 -0.002459 7 Atom 0.001449 -0.000104 -0.001345 8 Atom 0.001320 0.000503 -0.001823 9 Atom -0.005611 -0.005591 0.011202 10 Atom -0.002478 0.003111 -0.000633 11 Atom -0.002749 0.005393 -0.002645 12 Atom -0.010591 0.016757 -0.006166 13 Atom -0.005482 0.008780 -0.003298 14 Atom -0.009245 0.017629 -0.008384 15 Atom 0.004813 -0.002899 -0.001914 16 Atom 0.002502 -0.001826 -0.000676 17 Atom 0.010245 -0.006751 -0.003494 18 Atom 0.003043 -0.001450 -0.001592 19 Atom 0.022151 -0.013319 -0.008832 20 Atom 0.014162 -0.008683 -0.005478 21 Atom 0.924854 -0.728311 -0.196544 22 Atom 1.790570 -1.469475 -0.321096 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000669 0.000440 -0.000138 2 Atom -0.000516 0.000080 0.000017 3 Atom -0.000492 -0.000242 0.000066 4 Atom 0.000042 0.000192 -0.000012 5 Atom -0.001501 -0.000099 -0.000136 6 Atom -0.003953 -0.000703 0.000561 7 Atom -0.002133 -0.000859 0.000641 8 Atom -0.002865 0.000788 -0.000539 9 Atom -0.010330 -0.016307 0.009587 10 Atom -0.008959 -0.005213 0.006658 11 Atom -0.002066 -0.000967 0.002165 12 Atom -0.007726 0.000015 -0.000928 13 Atom -0.005096 0.002577 -0.009663 14 Atom 0.005249 0.000571 -0.002478 15 Atom 0.000671 -0.002218 -0.000348 16 Atom -0.000254 -0.002179 0.000036 17 Atom 0.002795 -0.006743 -0.001869 18 Atom 0.001473 -0.000983 -0.000412 19 Atom 0.006443 0.013327 0.002171 20 Atom 0.003353 0.010640 0.001595 21 Atom 0.213385 -1.062852 -0.124766 22 Atom 0.354340 -2.000769 -0.193260 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.443 -0.158 -0.148 -0.1294 0.2147 0.9681 1 H(1) Bbb -0.0008 -0.436 -0.156 -0.146 0.3208 0.9328 -0.1640 Bcc 0.0016 0.879 0.314 0.293 0.9383 -0.2893 0.1896 Baa -0.0011 -0.145 -0.052 -0.048 0.1755 0.9751 -0.1356 2 C(13) Bbb -0.0009 -0.115 -0.041 -0.038 -0.0030 0.1383 0.9904 Bcc 0.0019 0.260 0.093 0.087 0.9845 -0.1734 0.0272 Baa -0.0008 -0.407 -0.145 -0.136 0.1831 0.9353 -0.3029 3 H(1) Bbb -0.0007 -0.390 -0.139 -0.130 0.1745 0.2723 0.9463 Bcc 0.0015 0.797 0.284 0.266 0.9675 -0.2261 -0.1133 Baa -0.0008 -0.449 -0.160 -0.150 -0.0523 0.8748 0.4816 4 H(1) Bbb -0.0008 -0.430 -0.153 -0.143 -0.0602 -0.4842 0.8729 Bcc 0.0016 0.879 0.314 0.293 0.9968 0.0166 0.0780 Baa -0.0030 -0.398 -0.142 -0.133 0.1695 0.9004 0.4008 5 C(13) Bbb -0.0026 -0.343 -0.122 -0.114 -0.0646 -0.3956 0.9161 Bcc 0.0055 0.741 0.264 0.247 0.9834 -0.1811 -0.0089 Baa -0.0029 -0.393 -0.140 -0.131 0.5768 0.8102 -0.1044 6 C(13) Bbb -0.0026 -0.343 -0.122 -0.114 0.1522 0.0189 0.9882 Bcc 0.0055 0.736 0.263 0.245 0.8026 -0.5859 -0.1124 Baa -0.0016 -0.869 -0.310 -0.290 -0.2742 -0.6725 0.6874 7 H(1) Bbb -0.0016 -0.836 -0.298 -0.279 0.5391 0.4844 0.6890 Bcc 0.0032 1.705 0.608 0.569 0.7963 -0.5596 -0.2297 Baa -0.0021 -1.114 -0.398 -0.372 -0.5524 -0.4673 0.6903 8 H(1) Bbb -0.0019 -0.999 -0.357 -0.333 0.3692 0.6053 0.7052 Bcc 0.0040 2.114 0.754 0.705 0.7474 -0.6444 0.1619 Baa -0.0176 -2.359 -0.842 -0.787 0.8289 0.4617 0.3159 9 C(13) Bbb -0.0093 -1.247 -0.445 -0.416 -0.2317 0.7973 -0.5573 Bcc 0.0269 3.606 1.287 1.203 -0.5092 0.3888 0.7678 Baa -0.0091 -4.846 -1.729 -1.616 0.8186 0.5717 0.0546 10 H(1) Bbb -0.0054 -2.860 -1.020 -0.954 0.2415 -0.4289 0.8705 Bcc 0.0144 7.706 2.750 2.570 -0.5211 0.6995 0.4891 Baa -0.0037 -1.956 -0.698 -0.652 0.7284 0.0024 0.6852 11 H(1) Bbb -0.0028 -1.504 -0.537 -0.502 -0.6432 -0.3423 0.6849 Bcc 0.0065 3.459 1.234 1.154 -0.2362 0.9396 0.2478 Baa -0.0126 -1.695 -0.605 -0.565 0.9663 0.2551 0.0344 12 C(13) Bbb -0.0062 -0.831 -0.296 -0.277 -0.0424 0.0261 0.9988 Bcc 0.0188 2.526 0.901 0.842 -0.2539 0.9666 -0.0361 Baa -0.0087 -4.631 -1.653 -1.545 0.1214 0.5075 0.8530 13 H(1) Bbb -0.0070 -3.732 -1.332 -1.245 0.9578 0.1656 -0.2348 Bcc 0.0157 8.364 2.984 2.790 -0.2604 0.8456 -0.4660 Baa -0.0107 -5.719 -2.041 -1.908 0.8810 -0.2006 -0.4285 14 H(1) Bbb -0.0081 -4.321 -1.542 -1.441 0.4369 -0.0025 0.8995 Bcc 0.0188 10.040 3.583 3.349 0.1815 0.9797 -0.0854 Baa -0.0030 -0.404 -0.144 -0.135 0.0093 0.9475 0.3196 15 C(13) Bbb -0.0025 -0.340 -0.121 -0.113 0.3006 -0.3075 0.9028 Bcc 0.0055 0.744 0.265 0.248 0.9537 0.0877 -0.2877 Baa -0.0019 -1.012 -0.361 -0.338 0.2996 0.8058 0.5108 16 H(1) Bbb -0.0017 -0.920 -0.328 -0.307 0.3416 -0.5905 0.7311 Bcc 0.0036 1.932 0.689 0.644 0.8908 -0.0445 -0.4522 Baa -0.0076 -4.060 -1.449 -1.354 0.0348 0.8872 0.4600 17 H(1) Bbb -0.0059 -3.162 -1.128 -1.055 0.4097 -0.4325 0.8032 Bcc 0.0135 7.223 2.577 2.409 0.9116 0.1605 -0.3786 Baa -0.0020 -1.049 -0.374 -0.350 -0.1326 0.8213 0.5548 18 H(1) Bbb -0.0017 -0.922 -0.329 -0.308 0.3193 -0.4945 0.8084 Bcc 0.0037 1.972 0.704 0.658 0.9383 0.2844 -0.1967 Baa -0.0145 1.048 0.374 0.350 -0.2407 0.9491 0.2030 19 O(17) Bbb -0.0137 0.993 0.354 0.331 -0.2923 -0.2704 0.9173 Bcc 0.0282 -2.041 -0.728 -0.681 0.9255 0.1615 0.3425 Baa -0.0102 -5.416 -1.933 -1.807 -0.3847 -0.1164 0.9157 20 H(1) Bbb -0.0092 -4.888 -1.744 -1.630 -0.1667 0.9845 0.0551 Bcc 0.0193 10.304 3.677 3.437 0.9079 0.1314 0.3981 Baa -0.8377 60.612 21.628 20.218 0.5195 -0.0400 0.8535 21 O(17) Bbb -0.7545 54.595 19.481 18.211 -0.0699 0.9936 0.0891 Bcc 1.5922 -115.208 -41.109 -38.429 0.8516 0.1059 -0.5134 Baa -1.5371 111.226 39.688 37.101 0.4888 -0.4811 0.7277 22 O(17) Bbb -1.4960 108.249 38.626 36.108 0.1824 0.8721 0.4541 Bcc 3.0331 -219.474 -78.314 -73.209 0.8531 0.0892 -0.5140 --------------------------------------------------------------------------------- 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 --- -5.4563 -3.0460 0.0007 0.0010 0.0012 7.6899 Low frequencies --- 75.2066 86.2947 116.0058 Diagonal vibrational polarizability: 37.8523531 33.1777733 9.8601382 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 -- 75.2003 86.2786 116.0056 Red. masses -- 4.6287 4.8654 3.6763 Frc consts -- 0.0154 0.0213 0.0291 IR Inten -- 9.1498 2.3433 0.7283 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.08 0.04 -0.11 -0.02 0.24 0.17 -0.02 -0.16 2 6 -0.04 0.05 0.01 0.03 -0.08 0.16 0.05 0.02 -0.10 3 1 -0.03 0.01 0.03 0.11 -0.19 0.25 -0.02 0.09 -0.18 4 1 -0.04 0.06 -0.02 0.07 -0.09 0.14 0.04 0.03 -0.10 5 6 -0.04 0.03 -0.01 0.07 0.00 -0.03 0.03 -0.01 0.05 6 6 -0.04 0.01 0.11 0.02 0.02 -0.02 0.02 -0.03 0.16 7 1 0.04 -0.09 0.22 0.03 -0.02 0.02 0.10 -0.15 0.28 8 1 -0.13 0.11 0.19 -0.05 0.03 0.00 -0.08 0.08 0.25 9 6 0.01 -0.03 -0.05 0.03 0.08 -0.07 0.07 -0.05 -0.02 10 1 0.09 0.00 -0.05 0.06 0.17 -0.03 0.19 -0.11 -0.09 11 1 0.06 -0.03 -0.12 0.03 0.10 -0.18 0.09 -0.07 0.03 12 6 -0.13 -0.14 -0.15 0.00 -0.02 -0.05 -0.07 0.01 -0.17 13 1 -0.34 -0.37 -0.16 0.01 -0.08 -0.08 -0.26 -0.07 -0.14 14 1 -0.13 0.00 -0.39 0.02 -0.03 -0.09 -0.07 0.13 -0.35 15 6 -0.03 -0.07 -0.10 0.24 -0.07 -0.12 -0.11 -0.05 0.05 16 1 -0.08 -0.18 -0.07 0.28 -0.16 -0.06 -0.28 -0.11 0.01 17 1 -0.02 -0.03 -0.09 0.27 0.00 -0.21 -0.11 0.00 0.21 18 1 0.02 -0.07 -0.20 0.29 -0.09 -0.14 -0.03 -0.07 -0.07 19 8 -0.01 0.15 -0.06 -0.03 0.12 -0.12 0.14 0.01 0.09 20 1 -0.12 -0.07 -0.02 -0.04 0.06 -0.21 0.10 -0.04 0.16 21 8 -0.02 -0.15 0.14 -0.04 -0.03 0.04 0.08 0.02 -0.13 22 8 0.27 0.14 0.10 -0.28 -0.02 0.20 -0.20 0.07 0.07 4 5 6 A A A Frequencies -- 150.6696 225.8554 234.1241 Red. masses -- 5.0326 1.7582 1.7632 Frc consts -- 0.0673 0.0528 0.0569 IR Inten -- 0.2096 1.7657 1.7769 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.23 -0.20 0.10 -0.15 -0.19 -0.11 -0.44 -0.27 2 6 0.08 -0.13 -0.11 0.03 0.08 0.02 -0.07 -0.07 0.02 3 1 -0.04 -0.08 -0.20 0.13 0.43 -0.09 -0.02 0.31 -0.14 4 1 0.20 -0.20 -0.06 -0.13 0.08 0.33 -0.08 -0.18 0.46 5 6 0.08 0.03 0.02 0.02 -0.04 0.00 -0.05 0.04 0.01 6 6 -0.05 0.08 0.07 0.05 -0.05 0.01 -0.05 0.04 0.00 7 1 -0.06 0.01 0.11 0.05 -0.06 0.02 -0.01 0.05 0.02 8 1 -0.10 0.11 0.10 0.00 -0.05 0.01 -0.06 0.04 0.01 9 6 -0.04 0.13 0.01 0.05 0.08 -0.02 -0.04 -0.04 -0.02 10 1 -0.02 0.25 0.09 0.10 0.17 0.03 -0.07 -0.04 -0.01 11 1 0.00 0.16 -0.15 -0.02 0.12 -0.12 -0.01 -0.05 0.00 12 6 -0.10 -0.05 0.02 0.05 0.04 0.01 0.03 -0.03 0.02 13 1 -0.08 -0.04 0.02 0.09 0.06 0.00 0.08 -0.01 0.01 14 1 -0.05 -0.18 0.00 0.07 -0.03 0.03 -0.01 0.02 0.09 15 6 0.09 0.07 0.05 -0.04 -0.10 -0.04 0.01 0.05 0.01 16 1 -0.13 0.01 -0.01 -0.36 -0.29 -0.08 -0.23 -0.07 -0.04 17 1 0.11 0.25 0.21 -0.01 0.11 0.18 0.05 0.28 0.16 18 1 0.27 -0.02 -0.03 0.20 -0.19 -0.28 0.25 -0.07 -0.11 19 8 0.22 0.09 0.05 -0.05 -0.07 -0.01 -0.01 0.09 0.00 20 1 0.17 0.01 0.14 -0.04 -0.06 -0.04 -0.03 0.04 0.02 21 8 -0.29 -0.07 0.06 -0.08 0.03 0.05 0.13 -0.02 -0.05 22 8 0.00 -0.12 -0.16 0.00 0.03 -0.01 0.01 -0.06 0.01 7 8 9 A A A Frequencies -- 258.6294 310.4289 356.2442 Red. masses -- 1.3051 1.5814 2.4131 Frc consts -- 0.0514 0.0898 0.1804 IR Inten -- 0.4041 0.6907 8.2566 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.28 -0.29 0.01 0.14 0.11 -0.05 0.03 0.12 2 6 0.03 0.02 -0.03 0.03 0.03 0.02 0.02 0.06 0.13 3 1 0.10 0.41 -0.17 0.05 -0.08 0.08 0.19 0.15 0.18 4 1 -0.07 -0.02 0.35 0.02 0.07 -0.09 -0.10 0.08 0.27 5 6 0.02 0.00 -0.02 0.03 0.02 -0.03 0.03 0.01 0.02 6 6 0.02 -0.01 0.01 0.03 0.01 -0.06 -0.03 0.04 -0.14 7 1 -0.01 -0.03 0.00 -0.05 0.09 -0.16 -0.10 0.27 -0.33 8 1 0.06 0.02 0.02 0.18 -0.04 -0.12 0.11 -0.19 -0.32 9 6 -0.01 -0.05 0.06 -0.02 -0.10 0.09 -0.08 -0.01 -0.02 10 1 -0.02 -0.16 0.00 -0.08 -0.25 0.01 -0.18 -0.07 -0.03 11 1 0.02 -0.09 0.17 0.04 -0.15 0.27 -0.04 -0.04 0.05 12 6 -0.06 0.00 0.00 -0.08 -0.02 0.01 -0.06 -0.01 0.01 13 1 -0.15 -0.01 0.02 -0.22 -0.03 0.04 -0.05 -0.01 0.00 14 1 -0.05 0.02 -0.08 -0.08 0.04 -0.11 -0.07 0.01 0.02 15 6 0.07 0.02 -0.01 0.07 0.07 0.00 -0.07 -0.11 -0.05 16 1 0.39 0.17 0.05 -0.31 -0.07 -0.08 -0.01 -0.18 0.00 17 1 0.04 -0.19 -0.24 0.11 0.40 0.26 -0.11 -0.29 -0.09 18 1 -0.17 0.12 0.20 0.42 -0.10 -0.17 -0.22 0.00 -0.18 19 8 -0.01 -0.02 -0.03 -0.01 -0.05 -0.02 0.18 0.05 0.07 20 1 -0.03 -0.07 -0.04 -0.03 -0.09 -0.02 0.06 -0.15 0.24 21 8 -0.05 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 -0.02 22 8 -0.01 0.04 0.00 -0.01 0.04 0.00 -0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 362.9396 422.2775 447.7729 Red. masses -- 2.7184 2.2431 2.1308 Frc consts -- 0.2110 0.2357 0.2517 IR Inten -- 3.3319 3.7505 3.5608 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 0.27 -0.03 -0.10 0.06 0.18 -0.01 -0.15 -0.07 2 6 0.02 0.17 -0.06 0.05 0.02 0.11 0.03 -0.07 -0.02 3 1 0.01 0.20 -0.09 0.31 0.04 0.24 -0.07 -0.10 -0.06 4 1 -0.14 0.28 -0.19 -0.09 0.06 0.22 0.18 -0.15 0.00 5 6 -0.02 -0.02 0.03 0.06 -0.06 -0.11 0.03 0.04 0.03 6 6 -0.11 0.01 0.04 -0.03 -0.06 0.04 0.07 0.08 -0.02 7 1 -0.12 -0.07 0.08 -0.05 -0.28 0.15 -0.05 0.22 -0.19 8 1 -0.19 0.03 0.07 -0.13 0.10 0.17 0.23 -0.06 -0.14 9 6 -0.12 0.07 -0.02 -0.04 0.05 0.02 0.05 0.12 0.11 10 1 -0.10 0.25 0.09 0.01 0.18 0.09 0.06 0.22 0.17 11 1 -0.13 0.12 -0.22 -0.10 0.10 -0.13 0.07 0.16 -0.04 12 6 -0.09 -0.02 0.03 -0.06 0.01 0.02 -0.10 0.02 0.00 13 1 -0.10 -0.08 0.02 -0.14 -0.06 0.02 -0.44 -0.17 0.04 14 1 -0.14 0.10 0.03 -0.08 0.10 -0.06 -0.09 0.20 -0.38 15 6 0.16 -0.03 -0.03 -0.09 0.09 0.03 -0.06 -0.04 -0.03 16 1 0.25 -0.14 0.06 -0.19 0.35 -0.12 -0.05 -0.09 0.00 17 1 0.21 0.09 -0.19 -0.12 0.05 0.25 -0.08 -0.16 -0.02 18 1 0.26 -0.09 -0.02 -0.14 0.09 0.20 -0.15 0.04 -0.13 19 8 0.00 -0.08 0.06 0.07 -0.03 -0.14 -0.09 -0.03 0.01 20 1 0.00 -0.07 0.09 0.02 -0.13 -0.12 0.00 0.12 -0.12 21 8 0.12 -0.02 -0.03 0.05 0.01 0.00 0.08 0.01 0.00 22 8 0.01 -0.10 0.00 0.01 -0.06 -0.01 0.01 -0.10 -0.01 13 14 15 A A A Frequencies -- 461.8252 467.7164 539.2458 Red. masses -- 2.3423 1.1388 3.1348 Frc consts -- 0.2943 0.1468 0.5371 IR Inten -- 3.4729 111.9041 1.5411 Atom AN X Y Z X Y Z X Y Z 1 1 0.33 0.05 -0.07 -0.04 0.00 0.02 0.12 -0.07 -0.01 2 6 0.08 0.03 -0.04 0.01 0.01 0.02 0.15 -0.03 0.01 3 1 0.00 0.11 -0.12 0.07 0.03 0.05 0.09 -0.06 -0.01 4 1 -0.01 0.10 -0.13 -0.02 0.01 0.09 0.26 -0.08 0.01 5 6 0.03 -0.10 0.08 0.01 0.02 -0.02 0.10 0.06 0.02 6 6 0.00 -0.10 -0.06 -0.02 0.03 0.00 -0.03 0.12 0.03 7 1 -0.06 0.11 -0.23 0.01 -0.05 0.07 -0.05 0.01 0.08 8 1 0.08 -0.33 -0.23 -0.07 0.09 0.05 -0.09 0.17 0.08 9 6 -0.05 -0.02 -0.01 -0.02 -0.02 -0.02 -0.07 0.02 0.02 10 1 -0.03 0.06 0.03 -0.04 -0.11 -0.07 -0.18 0.18 0.14 11 1 -0.10 0.01 -0.11 0.01 -0.05 0.08 0.09 0.04 -0.19 12 6 -0.03 -0.02 0.01 -0.01 0.00 -0.02 -0.03 -0.15 0.10 13 1 -0.02 0.00 0.01 0.00 -0.03 -0.04 0.25 0.16 0.12 14 1 -0.04 0.00 0.02 -0.01 0.02 -0.03 -0.03 -0.34 0.42 15 6 0.01 -0.06 0.17 -0.01 0.01 -0.02 -0.04 -0.01 -0.01 16 1 -0.06 0.07 0.09 -0.02 -0.03 -0.01 -0.10 -0.05 -0.02 17 1 0.01 -0.03 0.27 -0.01 -0.02 -0.03 -0.09 -0.18 0.08 18 1 0.02 -0.09 0.27 -0.01 0.02 -0.08 -0.16 0.09 -0.17 19 8 -0.05 0.16 -0.07 0.01 -0.06 0.03 -0.08 -0.05 0.00 20 1 0.10 0.42 -0.32 0.43 0.83 -0.16 -0.03 0.00 -0.16 21 8 0.00 -0.01 -0.01 -0.01 -0.01 0.02 0.01 -0.11 -0.15 22 8 0.00 0.02 0.00 0.01 -0.01 0.01 -0.01 0.16 0.01 16 17 18 A A A Frequencies -- 549.9847 720.5744 823.3243 Red. masses -- 2.1255 3.2002 2.6374 Frc consts -- 0.3788 0.9790 1.0534 IR Inten -- 3.3702 1.7420 1.8984 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 -0.02 -0.01 -0.10 0.09 0.02 0.19 0.01 0.03 2 6 0.14 -0.01 0.00 -0.15 0.01 -0.03 0.08 -0.03 0.02 3 1 0.05 -0.03 -0.04 -0.03 0.07 0.01 0.14 0.03 0.02 4 1 0.20 -0.03 -0.06 -0.35 0.11 -0.03 -0.02 0.03 0.00 5 6 0.08 0.03 0.04 -0.03 -0.08 -0.03 -0.03 -0.07 0.01 6 6 -0.06 0.10 -0.01 -0.04 0.22 0.01 -0.10 -0.05 0.08 7 1 0.01 -0.06 0.13 -0.09 0.17 0.00 -0.32 0.17 -0.20 8 1 -0.25 0.18 0.08 -0.07 0.20 0.00 0.06 -0.35 -0.15 9 6 -0.07 -0.02 -0.10 0.06 0.14 0.07 0.00 0.12 0.09 10 1 -0.18 -0.40 -0.31 -0.12 -0.20 -0.09 0.15 -0.15 -0.11 11 1 0.03 -0.16 0.36 0.31 0.00 0.42 -0.06 0.06 0.40 12 6 0.01 0.08 -0.06 0.04 0.00 -0.02 0.05 0.13 -0.10 13 1 0.10 -0.04 -0.13 0.06 0.01 -0.02 0.22 0.14 -0.14 14 1 -0.02 0.14 0.01 0.10 -0.12 -0.06 0.11 -0.11 0.01 15 6 -0.01 -0.03 0.04 0.03 -0.15 0.15 -0.03 0.07 -0.12 16 1 -0.10 -0.07 0.02 0.01 -0.06 0.11 0.00 0.23 -0.19 17 1 -0.05 -0.15 0.15 0.04 -0.11 0.21 -0.01 0.20 -0.13 18 1 -0.08 0.04 -0.09 0.06 -0.19 0.28 0.02 0.00 0.06 19 8 -0.08 0.00 -0.01 0.06 -0.05 -0.13 -0.03 0.02 0.05 20 1 -0.19 -0.28 -0.08 0.07 -0.03 -0.09 -0.02 0.02 0.04 21 8 0.00 0.04 0.08 0.01 -0.07 -0.04 0.00 -0.15 -0.05 22 8 0.02 -0.09 0.00 0.00 0.02 0.01 0.02 -0.01 0.03 19 20 21 A A A Frequencies -- 878.8424 888.1161 939.9391 Red. masses -- 2.5222 1.9675 2.3110 Frc consts -- 1.1478 0.9143 1.2029 IR Inten -- 1.6517 14.1171 5.7354 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.05 0.06 -0.18 -0.04 -0.04 -0.12 -0.06 -0.05 2 6 0.07 -0.04 0.01 -0.05 0.03 0.00 0.02 0.06 0.02 3 1 0.20 0.05 0.03 -0.15 -0.04 -0.02 -0.15 -0.05 -0.02 4 1 -0.15 0.07 -0.01 0.12 -0.06 0.03 0.29 -0.08 0.05 5 6 -0.05 -0.05 0.02 0.02 0.06 0.03 0.00 0.12 0.05 6 6 -0.11 0.13 0.15 0.08 0.00 0.11 -0.14 -0.05 0.02 7 1 -0.16 0.56 -0.15 0.00 0.26 -0.10 -0.26 0.01 -0.09 8 1 0.21 -0.20 -0.13 0.34 -0.15 -0.04 0.00 -0.10 -0.04 9 6 0.03 -0.10 -0.02 -0.04 -0.03 -0.06 -0.03 -0.06 0.08 10 1 0.19 0.08 0.05 0.31 -0.01 -0.12 0.03 0.14 0.19 11 1 0.20 -0.07 -0.29 -0.05 -0.01 -0.13 -0.26 0.04 -0.10 12 6 0.04 -0.13 -0.03 -0.14 0.10 -0.04 0.16 0.02 -0.06 13 1 0.08 -0.17 -0.06 0.33 0.23 -0.14 -0.09 -0.05 -0.01 14 1 -0.02 0.03 0.02 -0.22 -0.01 0.49 0.21 0.04 -0.32 15 6 -0.03 0.00 -0.06 0.01 -0.01 0.03 0.00 0.04 0.09 16 1 0.02 0.16 -0.11 0.02 -0.08 0.07 0.06 -0.38 0.30 17 1 0.00 0.14 -0.06 0.00 -0.04 0.01 -0.01 -0.11 -0.11 18 1 0.03 -0.07 0.14 0.00 0.02 -0.04 -0.02 0.13 -0.30 19 8 0.01 -0.04 -0.04 0.03 -0.05 -0.08 0.04 -0.05 -0.11 20 1 0.02 -0.01 -0.03 0.05 -0.02 -0.08 0.04 -0.05 -0.05 21 8 0.00 0.15 0.06 0.01 -0.04 0.01 -0.02 -0.02 0.00 22 8 -0.02 0.00 -0.03 0.02 -0.03 0.03 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 948.1954 980.8983 995.5868 Red. masses -- 1.5689 1.8473 2.0519 Frc consts -- 0.8311 1.0472 1.1983 IR Inten -- 0.3214 13.7609 32.7110 Atom AN X Y Z X Y Z X Y Z 1 1 -0.35 0.04 0.05 0.10 0.11 0.08 0.57 -0.02 0.02 2 6 0.11 0.01 -0.08 -0.02 -0.06 -0.03 0.05 -0.06 0.09 3 1 0.48 -0.14 0.18 0.23 0.08 0.03 -0.16 0.12 -0.11 4 1 0.13 -0.07 0.21 -0.37 0.12 -0.04 -0.07 0.07 -0.17 5 6 -0.08 0.02 -0.08 0.03 -0.01 -0.06 -0.11 -0.03 0.10 6 6 0.01 0.02 -0.02 -0.04 0.08 -0.02 0.04 0.05 -0.05 7 1 0.04 0.01 0.01 0.01 0.07 0.02 0.31 0.07 0.14 8 1 0.06 0.10 0.03 0.17 0.24 0.05 -0.11 0.14 0.04 9 6 0.00 -0.02 0.00 0.00 -0.13 0.03 0.03 -0.04 -0.04 10 1 0.04 0.04 0.03 0.16 0.23 0.21 -0.08 0.06 0.04 11 1 -0.03 0.00 -0.06 -0.16 0.01 -0.36 0.00 -0.02 -0.10 12 6 -0.01 0.04 0.00 0.03 0.14 -0.03 -0.02 0.10 0.06 13 1 -0.01 0.07 0.01 -0.10 0.23 0.04 -0.21 0.17 0.15 14 1 -0.01 0.02 0.02 0.05 0.11 -0.06 0.01 0.07 -0.05 15 6 -0.07 -0.05 0.07 0.07 -0.02 0.01 -0.08 0.04 -0.02 16 1 0.21 -0.18 0.23 -0.14 0.05 -0.10 0.11 -0.10 0.12 17 1 0.04 0.26 -0.28 -0.02 -0.27 0.28 0.00 0.23 -0.32 18 1 0.22 -0.25 0.22 -0.15 0.13 -0.10 0.09 -0.05 -0.01 19 8 -0.02 0.02 0.02 -0.03 0.02 0.06 0.05 -0.03 -0.10 20 1 -0.04 0.00 0.08 -0.04 -0.01 0.02 0.04 0.02 0.06 21 8 0.00 -0.02 0.00 -0.02 -0.06 -0.01 -0.01 -0.06 -0.02 22 8 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 0.00 0.02 25 26 27 A A A Frequencies -- 1026.3148 1083.0899 1096.2215 Red. masses -- 1.3841 1.6756 2.0944 Frc consts -- 0.8590 1.1581 1.4829 IR Inten -- 5.1014 0.1968 0.8630 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.13 -0.11 -0.33 0.08 0.04 0.15 0.04 0.05 2 6 0.01 0.09 0.04 -0.03 0.00 -0.09 -0.01 -0.05 0.00 3 1 -0.32 -0.08 -0.06 0.23 -0.06 0.10 0.05 0.06 -0.01 4 1 0.43 -0.12 0.01 -0.14 0.00 0.12 -0.19 0.05 -0.05 5 6 0.00 0.02 -0.01 0.06 -0.01 0.08 -0.01 0.01 0.00 6 6 0.00 0.04 0.01 0.03 0.00 0.10 0.17 0.02 0.05 7 1 0.05 0.09 0.02 0.23 0.30 0.05 0.24 0.09 0.06 8 1 -0.04 0.01 -0.01 -0.16 -0.35 -0.10 0.35 0.17 0.12 9 6 -0.03 -0.05 -0.01 -0.03 0.00 -0.11 -0.20 0.03 0.05 10 1 -0.12 0.08 0.08 -0.30 -0.03 -0.06 -0.38 0.07 0.11 11 1 -0.07 -0.01 -0.10 -0.02 -0.04 0.05 -0.52 0.08 0.11 12 6 0.04 0.05 0.01 0.05 0.04 0.10 0.09 -0.05 -0.10 13 1 -0.13 0.05 0.06 -0.30 -0.02 0.19 0.17 -0.22 -0.19 14 1 0.06 0.07 -0.12 0.08 0.14 -0.22 0.06 0.02 -0.08 15 6 0.01 -0.10 -0.06 0.00 0.03 -0.02 -0.02 -0.01 -0.01 16 1 -0.03 0.37 -0.28 -0.01 0.03 -0.03 0.04 0.02 0.01 17 1 0.03 0.11 0.20 0.00 0.00 -0.03 0.00 0.08 -0.05 18 1 0.03 -0.21 0.42 -0.02 0.06 -0.08 0.04 -0.06 0.08 19 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.01 0.05 0.13 0.02 -0.09 -0.30 0.00 0.01 0.02 21 8 -0.01 -0.03 -0.01 -0.01 -0.05 -0.02 0.00 0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.01 -0.01 28 29 30 A A A Frequencies -- 1150.9331 1200.6693 1229.8581 Red. masses -- 1.7852 1.8828 2.2710 Frc consts -- 1.3933 1.5992 2.0239 IR Inten -- 38.3612 14.2842 16.5125 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.01 -0.02 0.15 -0.05 -0.03 -0.15 0.09 0.06 2 6 -0.06 0.02 0.00 -0.03 -0.01 0.05 0.01 -0.01 -0.06 3 1 -0.16 0.00 -0.03 -0.20 0.07 -0.08 0.20 -0.04 0.07 4 1 -0.07 0.02 -0.01 -0.02 0.03 -0.11 -0.06 -0.01 0.12 5 6 0.16 -0.06 0.06 0.08 0.00 -0.10 -0.03 0.05 0.18 6 6 0.00 0.05 -0.05 -0.02 0.01 0.03 -0.04 0.01 -0.11 7 1 -0.14 -0.18 0.00 -0.26 -0.05 -0.11 0.25 0.00 0.11 8 1 -0.14 0.06 -0.01 0.34 0.15 0.05 -0.22 0.12 0.01 9 6 -0.01 -0.05 0.06 -0.02 0.00 -0.08 0.04 -0.02 0.08 10 1 -0.08 0.10 0.17 0.38 -0.07 -0.21 0.40 0.03 0.03 11 1 0.12 -0.02 -0.17 -0.12 -0.01 0.06 -0.33 0.06 0.08 12 6 0.00 0.01 -0.08 0.04 0.03 0.12 -0.04 0.02 0.00 13 1 0.08 0.19 -0.05 -0.08 -0.46 0.01 0.20 -0.36 -0.18 14 1 -0.01 -0.04 0.05 -0.01 0.25 -0.06 -0.05 -0.02 0.14 15 6 -0.09 0.01 -0.02 -0.05 -0.01 0.03 0.02 -0.04 -0.05 16 1 0.15 0.01 0.06 0.11 -0.08 0.12 -0.04 0.20 -0.17 17 1 0.00 0.29 -0.31 0.00 0.09 -0.13 0.02 0.08 0.10 18 1 0.15 -0.14 0.07 0.11 -0.10 0.04 -0.08 0.00 0.10 19 8 0.01 0.01 0.05 0.00 0.01 0.04 0.02 -0.02 -0.03 20 1 0.04 -0.17 -0.62 0.00 -0.05 -0.18 0.03 -0.05 -0.18 21 8 -0.01 0.02 0.01 0.03 -0.07 0.03 0.06 -0.06 0.09 22 8 0.01 -0.02 0.02 -0.05 0.06 -0.08 -0.07 0.06 -0.10 31 32 33 A A A Frequencies -- 1256.7063 1271.3596 1310.6502 Red. masses -- 2.5221 1.6298 1.5520 Frc consts -- 2.3468 1.5521 1.5708 IR Inten -- 15.3409 12.6042 20.8833 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.14 0.13 0.10 0.08 0.08 -0.08 0.05 0.03 2 6 -0.02 -0.09 -0.01 -0.01 -0.06 0.00 0.01 0.00 -0.04 3 1 0.11 0.18 -0.05 0.06 0.12 -0.05 0.08 -0.07 0.04 4 1 -0.31 0.08 -0.06 -0.21 0.06 -0.06 -0.03 -0.02 0.12 5 6 0.08 0.24 0.04 0.05 0.14 -0.02 -0.04 -0.02 0.12 6 6 -0.04 -0.05 -0.01 0.04 -0.03 0.03 0.04 0.01 -0.03 7 1 -0.11 -0.07 -0.05 -0.25 -0.21 -0.07 -0.31 -0.30 -0.08 8 1 0.00 -0.01 0.00 -0.24 -0.30 -0.10 0.14 0.16 0.06 9 6 0.03 0.02 -0.04 0.01 -0.01 0.01 -0.05 0.01 0.01 10 1 0.32 -0.11 -0.19 -0.39 0.07 0.15 0.13 0.00 -0.03 11 1 -0.41 0.06 0.15 0.43 -0.07 -0.14 0.33 -0.06 -0.08 12 6 -0.01 -0.05 0.04 0.01 0.04 -0.04 0.06 0.00 0.03 13 1 -0.12 0.13 0.13 0.03 0.01 -0.05 0.05 -0.28 -0.06 14 1 0.06 -0.15 -0.11 -0.07 0.16 0.12 -0.19 0.61 0.13 15 6 -0.04 -0.09 -0.02 -0.02 -0.03 0.00 0.01 0.00 -0.02 16 1 0.14 0.14 -0.04 0.09 0.00 0.03 -0.04 0.08 -0.08 17 1 0.02 0.20 0.09 0.00 0.06 0.06 0.01 0.05 0.00 18 1 0.06 -0.19 0.29 0.06 -0.10 0.14 -0.07 0.05 -0.02 19 8 0.00 -0.03 -0.01 -0.02 -0.01 -0.02 0.01 0.00 -0.03 20 1 0.01 -0.01 -0.04 -0.02 0.09 0.31 0.00 0.03 0.10 21 8 -0.05 0.06 -0.09 0.04 -0.05 0.07 -0.07 0.00 -0.08 22 8 0.06 -0.05 0.09 -0.04 0.03 -0.07 0.03 -0.02 0.05 34 35 36 A A A Frequencies -- 1338.6320 1366.0569 1392.9667 Red. masses -- 1.2943 1.3928 1.3204 Frc consts -- 1.3665 1.5313 1.5095 IR Inten -- 10.4943 17.9096 2.6332 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.05 0.02 0.26 0.02 -0.02 0.07 0.02 0.00 2 6 0.00 0.00 -0.03 -0.03 0.00 0.02 -0.02 -0.01 0.00 3 1 0.07 -0.05 0.04 0.19 0.08 0.08 0.08 0.06 0.02 4 1 0.01 -0.03 0.11 0.22 -0.10 -0.06 0.06 -0.03 -0.04 5 6 -0.05 0.01 0.09 -0.08 0.08 -0.04 0.01 0.03 -0.01 6 6 0.02 -0.02 0.01 -0.05 -0.08 0.00 -0.01 -0.04 -0.02 7 1 -0.35 -0.22 -0.13 0.16 0.16 0.00 0.27 0.09 0.09 8 1 0.42 0.27 0.13 0.19 0.13 0.09 -0.02 -0.04 -0.01 9 6 -0.04 0.02 -0.05 0.04 0.03 0.01 -0.11 0.00 0.04 10 1 -0.07 -0.06 -0.11 -0.27 0.00 0.05 0.22 -0.02 -0.04 11 1 0.18 -0.03 -0.06 0.20 0.00 0.01 0.55 -0.09 -0.19 12 6 0.00 0.01 0.00 0.01 -0.01 -0.02 -0.01 0.07 0.05 13 1 -0.20 0.33 0.16 0.04 0.04 -0.01 0.21 -0.33 -0.16 14 1 0.19 -0.41 -0.18 -0.13 0.29 0.12 0.23 -0.36 -0.31 15 6 0.01 -0.01 -0.02 0.03 -0.02 -0.01 0.00 0.00 0.00 16 1 -0.04 0.08 -0.07 -0.07 -0.04 -0.02 0.02 -0.01 0.01 17 1 0.02 0.05 0.02 0.00 -0.05 0.09 0.00 0.00 0.02 18 1 -0.07 0.03 0.01 -0.06 0.00 0.14 0.01 -0.02 0.03 19 8 0.01 0.00 -0.01 0.03 -0.01 0.04 0.00 0.00 0.00 20 1 0.02 -0.02 -0.09 0.05 -0.18 -0.60 0.00 -0.02 -0.02 21 8 0.04 0.00 0.06 -0.01 -0.01 0.00 -0.01 0.02 -0.03 22 8 -0.02 0.01 -0.03 0.00 0.00 0.00 0.01 -0.01 0.02 37 38 39 A A A Frequencies -- 1406.5430 1410.4415 1425.5521 Red. masses -- 1.3093 1.4272 1.6512 Frc consts -- 1.5261 1.6729 1.9771 IR Inten -- 7.5789 0.9317 34.2885 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 0.01 -0.07 0.08 -0.01 -0.03 0.29 0.08 -0.06 2 6 -0.06 0.01 -0.01 -0.03 0.00 0.00 -0.11 0.02 -0.04 3 1 0.24 -0.03 0.16 0.10 0.03 0.05 0.26 -0.07 0.20 4 1 0.22 -0.13 0.03 0.08 -0.04 -0.05 0.23 -0.18 0.12 5 6 -0.05 -0.02 0.00 0.01 0.00 -0.01 0.14 -0.05 0.06 6 6 0.07 0.07 0.02 0.03 0.00 -0.02 -0.09 -0.04 -0.02 7 1 -0.28 -0.25 -0.04 0.20 0.12 0.03 0.18 0.15 0.06 8 1 -0.22 -0.20 -0.11 -0.23 -0.04 -0.01 0.33 0.22 0.08 9 6 0.00 -0.03 -0.01 -0.12 0.04 0.05 0.04 0.01 -0.01 10 1 0.07 0.00 0.00 0.53 -0.12 -0.19 -0.17 0.00 0.04 11 1 -0.21 0.02 -0.02 0.17 0.00 -0.05 0.00 0.01 0.03 12 6 -0.01 0.02 0.02 0.07 -0.07 -0.05 -0.01 0.00 0.00 13 1 0.03 -0.11 -0.03 -0.35 0.43 0.24 0.04 0.03 -0.01 14 1 0.06 -0.12 -0.05 -0.07 0.20 0.15 -0.04 0.07 0.02 15 6 0.01 0.06 -0.07 -0.01 0.01 -0.01 -0.05 0.04 -0.04 16 1 -0.02 -0.36 0.13 0.05 -0.07 0.05 0.25 -0.05 0.11 17 1 -0.08 -0.22 0.24 -0.03 -0.05 0.07 -0.07 -0.04 0.14 18 1 0.05 -0.06 0.36 0.04 -0.03 0.05 0.18 -0.11 0.01 19 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.01 -0.04 20 1 0.01 -0.03 -0.12 0.00 0.01 0.04 -0.04 0.13 0.45 21 8 0.00 0.01 -0.01 0.01 -0.02 0.04 0.00 0.00 0.00 22 8 0.01 0.00 0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1430.2491 1473.6960 1481.3208 Red. masses -- 1.2533 1.0885 1.0702 Frc consts -- 1.5105 1.3928 1.3836 IR Inten -- 12.5516 5.1912 6.8584 Atom AN X Y Z X Y Z X Y Z 1 1 -0.32 0.00 0.08 -0.05 0.08 0.08 0.05 -0.19 -0.17 2 6 0.08 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.02 0.01 3 1 -0.32 -0.04 -0.19 0.04 0.16 -0.05 0.02 -0.21 0.12 4 1 -0.28 0.15 0.05 0.11 -0.05 -0.05 -0.14 0.10 -0.04 5 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 6 6 -0.04 -0.03 -0.01 -0.04 0.05 -0.01 0.01 -0.02 0.00 7 1 0.14 0.05 0.06 0.17 -0.36 0.37 -0.04 0.11 -0.11 8 1 0.20 0.09 0.03 0.34 -0.30 -0.30 -0.10 0.09 0.09 9 6 0.00 0.02 0.01 -0.02 0.00 -0.02 -0.02 -0.02 -0.05 10 1 -0.04 -0.04 -0.02 0.10 0.19 0.08 0.13 0.48 0.25 11 1 0.10 0.01 -0.04 0.03 -0.06 0.22 0.14 -0.18 0.49 12 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 0.00 -0.01 13 1 0.02 0.04 0.00 0.22 0.24 0.02 -0.01 0.01 0.00 14 1 -0.01 0.05 -0.02 -0.03 0.17 -0.25 0.01 -0.04 0.01 15 6 -0.01 0.07 -0.09 0.01 -0.01 0.00 0.00 -0.01 -0.02 16 1 0.05 -0.41 0.16 -0.07 -0.05 -0.01 0.18 -0.09 0.09 17 1 -0.10 -0.19 0.29 0.04 0.11 -0.05 0.02 0.21 0.22 18 1 0.07 -0.09 0.43 -0.13 0.06 0.04 -0.17 0.09 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.02 21 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1484.0401 1491.6539 1500.3890 Red. masses -- 1.0890 1.0755 1.0560 Frc consts -- 1.4131 1.4099 1.4006 IR Inten -- 7.6270 7.8956 3.1099 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.12 -0.13 -0.19 0.21 0.23 0.28 0.33 0.19 2 6 0.01 0.02 0.00 -0.01 -0.03 0.00 0.01 0.00 -0.04 3 1 -0.04 -0.26 0.10 0.05 0.42 -0.17 -0.29 -0.21 -0.09 4 1 -0.15 0.07 0.08 0.24 -0.11 -0.12 -0.05 -0.12 0.57 5 6 -0.02 0.01 -0.01 0.02 -0.03 0.02 -0.01 0.02 -0.03 6 6 0.02 -0.01 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 7 1 -0.06 0.07 -0.10 -0.14 0.23 -0.26 0.04 0.00 0.02 8 1 -0.14 0.04 0.06 -0.22 0.23 0.21 -0.03 -0.05 -0.03 9 6 0.00 0.00 0.02 0.00 -0.02 -0.02 -0.02 -0.01 -0.02 10 1 0.01 -0.15 -0.09 0.06 0.18 0.09 0.09 0.19 0.09 11 1 -0.05 0.05 -0.15 0.01 -0.06 0.17 0.06 -0.07 0.19 12 6 -0.04 -0.04 0.04 -0.02 -0.02 0.02 0.00 0.00 -0.01 13 1 0.49 0.31 -0.01 0.20 0.13 -0.01 -0.03 0.00 0.01 14 1 -0.02 0.28 -0.51 0.00 0.09 -0.21 0.00 -0.02 0.02 15 6 -0.01 0.00 0.00 0.01 0.02 0.00 -0.01 0.01 0.02 16 1 0.13 0.09 0.01 -0.18 -0.07 -0.04 -0.05 0.13 -0.06 17 1 -0.02 -0.03 0.10 -0.01 -0.11 -0.16 -0.05 -0.27 -0.10 18 1 0.08 -0.03 -0.11 0.03 -0.03 0.13 0.24 -0.13 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 20 1 0.00 -0.02 -0.03 -0.01 0.02 0.07 0.00 -0.03 -0.07 21 8 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 22 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1507.9427 1523.3320 3040.9904 Red. masses -- 1.0791 1.0587 1.0598 Frc consts -- 1.4457 1.4474 5.7745 IR Inten -- 1.9941 4.3492 18.5862 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.10 0.14 -0.11 -0.28 -0.20 -0.01 0.07 -0.08 2 6 0.02 -0.02 0.01 0.01 0.01 0.02 0.01 0.00 0.00 3 1 0.01 0.27 -0.13 0.17 -0.04 0.12 -0.05 0.04 0.09 4 1 0.14 -0.05 -0.10 -0.09 0.14 -0.31 -0.03 -0.07 -0.02 5 6 -0.06 -0.02 0.00 -0.01 0.03 0.03 0.00 0.00 0.00 6 6 0.01 0.02 0.00 -0.01 0.00 -0.01 -0.03 0.06 -0.01 7 1 -0.04 -0.07 0.02 0.00 -0.08 0.05 0.32 -0.27 -0.47 8 1 0.01 -0.04 -0.03 0.10 -0.01 -0.03 0.10 -0.38 0.59 9 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 10 1 0.00 0.02 0.01 0.04 0.14 0.07 0.00 -0.01 0.01 11 1 -0.01 0.00 0.02 0.05 -0.05 0.14 0.04 0.19 0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.02 0.00 -0.02 0.01 0.01 0.00 0.00 0.01 14 1 0.00 -0.02 0.02 0.00 -0.01 0.01 -0.02 -0.01 0.00 15 6 -0.04 0.00 -0.02 -0.01 0.03 0.02 0.00 0.00 -0.01 16 1 0.54 0.24 0.10 -0.15 0.21 -0.13 -0.03 0.04 0.08 17 1 -0.09 -0.09 0.46 -0.10 -0.49 -0.20 0.07 -0.01 0.01 18 1 0.23 -0.07 -0.37 0.44 -0.24 0.01 -0.04 -0.07 -0.02 19 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.03 -0.13 0.00 -0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3049.5658 3054.2880 3060.2383 Red. masses -- 1.0355 1.0375 1.0637 Frc consts -- 5.6737 5.7025 5.8691 IR Inten -- 17.2394 19.2098 14.2187 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.19 0.23 -0.07 0.32 -0.39 -0.01 0.04 -0.04 2 6 -0.02 0.01 0.00 0.04 -0.01 0.01 0.00 0.00 0.00 3 1 0.13 -0.12 -0.25 -0.21 0.19 0.41 -0.03 0.02 0.05 4 1 0.11 0.24 0.06 -0.19 -0.40 -0.10 -0.02 -0.05 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.02 7 1 -0.01 0.01 0.02 -0.06 0.05 0.09 0.00 -0.01 0.00 8 1 0.00 0.01 -0.01 -0.02 0.07 -0.11 -0.04 0.16 -0.24 9 6 0.00 0.00 0.01 0.00 0.01 0.01 -0.02 -0.04 -0.05 10 1 -0.01 0.03 -0.05 -0.02 0.05 -0.08 0.09 -0.30 0.45 11 1 -0.01 -0.05 -0.01 -0.03 -0.17 -0.04 0.15 0.72 0.16 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 14 1 0.01 0.00 0.00 0.02 0.01 0.01 -0.11 -0.04 -0.03 15 6 0.00 0.02 -0.04 0.00 0.01 -0.02 0.00 0.00 -0.01 16 1 -0.18 0.22 0.47 -0.10 0.12 0.25 -0.04 0.04 0.09 17 1 0.46 -0.10 0.04 0.26 -0.06 0.02 0.07 -0.01 0.01 18 1 -0.23 -0.38 -0.09 -0.13 -0.21 -0.05 -0.04 -0.07 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3084.4000 3088.4690 3105.1901 Red. masses -- 1.0824 1.0789 1.0963 Frc consts -- 6.0669 6.0632 6.2281 IR Inten -- 20.3471 7.6872 25.6797 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.03 -0.03 0.01 -0.03 0.04 -0.01 0.02 -0.03 2 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 0.01 -0.01 -0.02 -0.01 0.01 0.03 0.01 -0.01 -0.02 4 1 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.00 -0.06 -0.02 0.00 0.06 0.00 0.01 -0.02 7 1 -0.27 0.23 0.39 0.27 -0.23 -0.38 -0.07 0.06 0.10 8 1 0.06 -0.21 0.30 -0.06 0.24 -0.34 0.04 -0.13 0.19 9 6 0.00 -0.03 0.01 0.00 0.01 0.01 0.00 0.07 -0.04 10 1 -0.05 0.15 -0.23 -0.03 0.08 -0.12 0.14 -0.39 0.62 11 1 0.06 0.25 0.06 -0.03 -0.15 -0.04 -0.11 -0.47 -0.12 12 6 0.02 0.02 -0.03 0.02 0.03 -0.03 0.02 0.01 -0.01 13 1 0.14 -0.13 0.42 0.16 -0.15 0.48 0.05 -0.04 0.15 14 1 -0.41 -0.15 -0.10 -0.44 -0.16 -0.11 -0.24 -0.09 -0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.01 -0.01 -0.02 0.00 0.00 0.01 -0.02 0.02 0.04 17 1 0.03 -0.01 0.00 -0.02 0.00 0.00 -0.07 0.02 -0.01 18 1 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.02 -0.04 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3125.0692 3131.0125 3132.4219 Red. masses -- 1.1014 1.1024 1.1027 Frc consts -- 6.3376 6.3674 6.3748 IR Inten -- 13.1302 29.4943 10.2359 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.09 -0.10 0.12 -0.47 0.57 0.01 -0.02 0.04 2 6 0.00 0.01 0.02 0.02 0.03 -0.08 0.00 0.03 0.02 3 1 0.09 -0.08 -0.17 -0.25 0.23 0.47 0.10 -0.08 -0.18 4 1 -0.04 -0.09 -0.02 -0.08 -0.17 -0.06 -0.13 -0.26 -0.06 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 -0.01 0.00 0.00 0.00 7 1 -0.01 0.01 0.01 -0.04 0.03 0.05 0.01 -0.01 -0.01 8 1 0.00 0.00 0.00 0.01 -0.03 0.05 0.00 -0.01 0.01 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.04 -0.06 0.00 -0.01 0.01 0.01 -0.03 0.05 11 1 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 15 6 0.06 -0.05 -0.05 0.01 -0.01 -0.01 -0.07 -0.04 -0.02 16 1 -0.22 0.27 0.61 -0.05 0.07 0.15 -0.06 0.04 0.11 17 1 -0.58 0.12 -0.07 -0.09 0.02 -0.01 0.53 -0.13 0.05 18 1 0.14 0.20 0.03 0.05 0.08 0.02 0.36 0.62 0.13 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3138.0052 3152.2710 3863.7260 Red. masses -- 1.1024 1.1103 1.0660 Frc consts -- 6.3957 6.5006 9.3760 IR Inten -- 35.4105 8.7307 101.8350 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.13 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.08 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.20 0.16 0.37 0.00 0.00 0.01 0.00 0.00 0.00 4 1 0.33 0.66 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.02 0.03 -0.01 0.01 0.01 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.02 -0.05 0.08 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.07 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.19 -0.20 0.64 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.65 0.24 0.14 0.00 0.00 0.00 15 6 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 0.07 0.15 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.12 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.17 0.29 0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.90 -0.40 0.14 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 684.035761723.292211885.56217 X 0.99961 0.02576 -0.01071 Y -0.02624 0.99856 -0.04688 Z 0.00949 0.04714 0.99884 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12662 0.05026 0.04594 Rotational constants (GHZ): 2.63837 1.04726 0.95714 Zero-point vibrational energy 503178.9 (Joules/Mol) 120.26264 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 108.20 124.14 166.91 216.78 324.96 (Kelvin) 336.85 372.11 446.64 512.56 522.19 607.56 644.24 664.46 672.94 775.85 791.30 1036.74 1184.58 1264.46 1277.80 1352.36 1364.24 1411.29 1432.43 1476.64 1558.32 1577.22 1655.93 1727.49 1769.49 1808.12 1829.20 1885.73 1925.99 1965.45 2004.17 2023.70 2029.31 2051.05 2057.81 2120.32 2131.29 2135.20 2146.15 2158.72 2169.59 2191.73 4375.30 4387.64 4394.43 4402.99 4437.76 4443.61 4467.67 4496.27 4504.82 4506.85 4514.88 4535.41 5559.03 Zero-point correction= 0.191651 (Hartree/Particle) Thermal correction to Energy= 0.202154 Thermal correction to Enthalpy= 0.203098 Thermal correction to Gibbs Free Energy= 0.155630 Sum of electronic and zero-point Energies= -461.854329 Sum of electronic and thermal Energies= -461.843826 Sum of electronic and thermal Enthalpies= -461.842882 Sum of electronic and thermal Free Energies= -461.890350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.854 39.015 99.906 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.187 Vibrational 125.076 33.053 28.772 Vibration 1 0.599 1.966 4.012 Vibration 2 0.601 1.959 3.743 Vibration 3 0.608 1.936 3.166 Vibration 4 0.618 1.902 2.664 Vibration 5 0.650 1.802 1.912 Vibration 6 0.654 1.789 1.847 Vibration 7 0.667 1.748 1.671 Vibration 8 0.699 1.654 1.360 Vibration 9 0.732 1.562 1.138 Vibration 10 0.737 1.549 1.109 Vibration 11 0.785 1.422 0.884 Vibration 12 0.807 1.366 0.803 Vibration 13 0.820 1.335 0.761 Vibration 14 0.825 1.322 0.744 Vibration 15 0.894 1.163 0.567 Vibration 16 0.905 1.140 0.544 Q Log10(Q) Ln(Q) Total Bot 0.260330D-71 -71.584476 -164.829347 Total V=0 0.370294D+17 16.568547 38.150488 Vib (Bot) 0.404159D-85 -85.393448 -196.625680 Vib (Bot) 1 0.274058D+01 0.437842 1.008168 Vib (Bot) 2 0.238455D+01 0.377407 0.869011 Vib (Bot) 3 0.176322D+01 0.246307 0.567143 Vib (Bot) 4 0.134552D+01 0.128892 0.296784 Vib (Bot) 5 0.873624D+00 -0.058675 -0.135105 Vib (Bot) 6 0.839727D+00 -0.075862 -0.174678 Vib (Bot) 7 0.751509D+00 -0.124066 -0.285672 Vib (Bot) 8 0.608983D+00 -0.215395 -0.495965 Vib (Bot) 9 0.515791D+00 -0.287527 -0.662054 Vib (Bot) 10 0.504026D+00 -0.297547 -0.685128 Vib (Bot) 11 0.415090D+00 -0.381857 -0.879259 Vib (Bot) 12 0.383670D+00 -0.416043 -0.957973 Vib (Bot) 13 0.367739D+00 -0.434460 -1.000382 Vib (Bot) 14 0.361327D+00 -0.442100 -1.017973 Vib (Bot) 15 0.294018D+00 -0.531626 -1.224114 Vib (Bot) 16 0.285344D+00 -0.544631 -1.254060 Vib (V=0) 0.574877D+03 2.759575 6.354156 Vib (V=0) 1 0.328581D+01 0.516643 1.189614 Vib (V=0) 2 0.293641D+01 0.467816 1.077187 Vib (V=0) 3 0.233274D+01 0.367867 0.847045 Vib (V=0) 4 0.193542D+01 0.286776 0.660326 Vib (V=0) 5 0.150659D+01 0.177995 0.409847 Vib (V=0) 6 0.147731D+01 0.169473 0.390225 Vib (V=0) 7 0.140264D+01 0.146947 0.338359 Vib (V=0) 8 0.128795D+01 0.109898 0.253049 Vib (V=0) 9 0.121836D+01 0.085775 0.197505 Vib (V=0) 10 0.120996D+01 0.082771 0.190587 Vib (V=0) 11 0.114985D+01 0.060640 0.139628 Vib (V=0) 12 0.113024D+01 0.053171 0.122430 Vib (V=0) 13 0.112067D+01 0.049478 0.113927 Vib (V=0) 14 0.111689D+01 0.048012 0.110551 Vib (V=0) 15 0.108004D+01 0.033440 0.076998 Vib (V=0) 16 0.107569D+01 0.031688 0.072964 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.533686D+06 5.727286 13.187563 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001192 0.000001170 -0.000005017 2 6 0.000002975 -0.000012648 -0.000006820 3 1 0.000000412 -0.000000793 0.000002589 4 1 -0.000008126 -0.000003537 0.000001349 5 6 -0.000017045 0.000040113 0.000070419 6 6 -0.000015193 -0.000011780 -0.000006329 7 1 -0.000000821 0.000008833 0.000004751 8 1 -0.000000474 0.000009565 -0.000003357 9 6 0.000009880 -0.000023791 -0.000015060 10 1 0.000002715 0.000001763 0.000017602 11 1 -0.000002586 0.000008596 0.000004650 12 6 0.000017275 0.000074140 -0.000018653 13 1 -0.000000268 -0.000000676 -0.000008739 14 1 0.000000992 -0.000009675 0.000006141 15 6 0.000009039 -0.000009819 -0.000011033 16 1 -0.000002234 -0.000001881 0.000010025 17 1 0.000002369 -0.000000767 0.000006946 18 1 -0.000001024 -0.000005739 0.000000812 19 8 0.000008176 -0.000012183 -0.000062112 20 1 -0.000002299 -0.000016675 0.000004404 21 8 0.000015717 -0.000046738 0.000044606 22 8 -0.000018287 0.000012523 -0.000037172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074140 RMS 0.000020089 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062465 RMS 0.000011170 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 --- 0.00185 0.00287 0.00337 0.00395 0.00537 Eigenvalues --- 0.00737 0.01663 0.03358 0.03725 0.03875 Eigenvalues --- 0.03986 0.04452 0.04500 0.04519 0.04575 Eigenvalues --- 0.04665 0.04873 0.06192 0.06871 0.07211 Eigenvalues --- 0.07717 0.07972 0.09481 0.10598 0.12109 Eigenvalues --- 0.12244 0.12568 0.13068 0.13349 0.14397 Eigenvalues --- 0.14880 0.15018 0.17109 0.18246 0.19338 Eigenvalues --- 0.21772 0.23525 0.25366 0.26392 0.27468 Eigenvalues --- 0.28444 0.29652 0.30370 0.32760 0.33161 Eigenvalues --- 0.33450 0.33671 0.33915 0.34052 0.34169 Eigenvalues --- 0.34222 0.34283 0.34665 0.34705 0.34885 Eigenvalues --- 0.35105 0.37559 0.52727 0.53194 0.56429 Angle between quadratic step and forces= 74.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036459 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06009 0.00001 0.00000 0.00002 0.00002 2.06010 R2 2.06005 0.00000 0.00000 0.00001 0.00001 2.06006 R3 2.05830 0.00001 0.00000 0.00001 0.00001 2.05832 R4 2.87972 0.00001 0.00000 0.00001 0.00001 2.87973 R5 2.90996 0.00002 0.00000 -0.00003 -0.00003 2.90993 R6 2.88495 0.00002 0.00000 0.00000 0.00000 2.88495 R7 2.69447 0.00006 0.00000 0.00026 0.00026 2.69473 R8 2.06480 0.00001 0.00000 0.00003 0.00003 2.06482 R9 2.06590 0.00001 0.00000 0.00002 0.00002 2.06592 R10 2.88996 0.00003 0.00000 0.00008 0.00008 2.89004 R11 2.06281 0.00001 0.00000 0.00005 0.00005 2.06285 R12 2.06386 0.00001 0.00000 0.00004 0.00004 2.06390 R13 2.86705 0.00001 0.00000 -0.00002 -0.00002 2.86704 R14 2.05813 0.00001 0.00000 0.00001 0.00001 2.05814 R15 2.05639 0.00000 0.00000 -0.00001 -0.00001 2.05638 R16 2.74631 0.00004 0.00000 0.00021 0.00021 2.74652 R17 2.06167 0.00001 0.00000 0.00003 0.00003 2.06170 R18 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R19 2.05896 0.00001 0.00000 0.00002 0.00002 2.05897 R20 1.81307 0.00001 0.00000 0.00001 0.00001 1.81307 R21 2.45960 -0.00004 0.00000 -0.00011 -0.00011 2.45950 A1 1.89664 0.00000 0.00000 0.00000 0.00000 1.89664 A2 1.88898 0.00000 0.00000 -0.00001 -0.00001 1.88897 A3 1.92495 0.00000 0.00000 -0.00005 -0.00005 1.92490 A4 1.89840 0.00000 0.00000 -0.00002 -0.00002 1.89838 A5 1.93700 0.00000 0.00000 0.00000 0.00000 1.93701 A6 1.91694 0.00001 0.00000 0.00008 0.00008 1.91702 A7 1.89280 0.00000 0.00000 0.00006 0.00006 1.89286 A8 1.92215 0.00000 0.00000 0.00004 0.00004 1.92218 A9 1.83240 -0.00001 0.00000 -0.00011 -0.00011 1.83229 A10 1.95560 0.00000 0.00000 0.00013 0.00013 1.95573 A11 1.93266 0.00001 0.00000 -0.00011 -0.00011 1.93254 A12 1.92405 0.00000 0.00000 -0.00003 -0.00003 1.92403 A13 1.87775 -0.00001 0.00000 0.00006 0.00006 1.87782 A14 1.86800 0.00000 0.00000 0.00002 0.00002 1.86803 A15 2.07649 0.00003 0.00000 0.00007 0.00007 2.07656 A16 1.85859 0.00000 0.00000 -0.00005 -0.00005 1.85855 A17 1.87062 -0.00001 0.00000 -0.00009 -0.00009 1.87054 A18 1.90154 -0.00001 0.00000 -0.00003 -0.00003 1.90151 A19 1.94973 -0.00001 0.00000 0.00000 0.00000 1.94973 A20 1.87614 -0.00001 0.00000 -0.00011 -0.00011 1.87603 A21 2.04106 0.00002 0.00000 0.00014 0.00014 2.04120 A22 1.84501 0.00000 0.00000 -0.00009 -0.00009 1.84492 A23 1.88949 0.00000 0.00000 0.00004 0.00003 1.88953 A24 1.84987 -0.00001 0.00000 0.00000 0.00000 1.84987 A25 1.95860 0.00001 0.00000 0.00012 0.00012 1.95872 A26 1.94678 0.00001 0.00000 0.00001 0.00001 1.94679 A27 1.96503 -0.00002 0.00000 -0.00019 -0.00019 1.96484 A28 1.92521 0.00000 0.00000 0.00015 0.00015 1.92536 A29 1.80912 0.00000 0.00000 0.00001 0.00001 1.80914 A30 1.85177 0.00000 0.00000 -0.00011 -0.00011 1.85166 A31 1.93443 0.00000 0.00000 0.00000 0.00000 1.93443 A32 1.94989 0.00001 0.00000 0.00009 0.00009 1.94997 A33 1.91543 0.00000 0.00000 -0.00002 -0.00002 1.91542 A34 1.88485 -0.00001 0.00000 -0.00005 -0.00005 1.88480 A35 1.89330 0.00000 0.00000 -0.00005 -0.00005 1.89325 A36 1.88429 0.00000 0.00000 0.00003 0.00003 1.88431 A37 1.90603 0.00000 0.00000 -0.00006 -0.00006 1.90597 A38 1.95462 0.00001 0.00000 0.00001 0.00001 1.95463 D1 1.00856 0.00000 0.00000 0.00043 0.00043 1.00898 D2 -3.12893 0.00000 0.00000 0.00065 0.00065 -3.12828 D3 -1.05795 0.00000 0.00000 0.00058 0.00058 -1.05737 D4 -1.09432 0.00000 0.00000 0.00046 0.00046 -1.09386 D5 1.05138 0.00001 0.00000 0.00068 0.00068 1.05206 D6 3.12236 0.00000 0.00000 0.00061 0.00061 3.12297 D7 3.08906 0.00000 0.00000 0.00043 0.00043 3.08949 D8 -1.04842 0.00001 0.00000 0.00066 0.00066 -1.04777 D9 1.02255 0.00000 0.00000 0.00058 0.00058 1.02314 D10 0.91457 0.00000 0.00000 0.00001 0.00001 0.91458 D11 -1.07703 0.00001 0.00000 0.00002 0.00002 -1.07701 D12 3.04360 0.00000 0.00000 -0.00001 -0.00001 3.04359 D13 -1.21076 0.00000 0.00000 -0.00017 -0.00017 -1.21093 D14 3.08082 0.00000 0.00000 -0.00015 -0.00015 3.08067 D15 0.91826 0.00000 0.00000 -0.00018 -0.00018 0.91808 D16 2.91639 0.00000 0.00000 -0.00014 -0.00014 2.91625 D17 0.92479 0.00000 0.00000 -0.00013 -0.00013 0.92466 D18 -1.23777 -0.00001 0.00000 -0.00016 -0.00016 -1.23793 D19 -1.13675 0.00000 0.00000 0.00048 0.00048 -1.13627 D20 3.04349 0.00000 0.00000 0.00048 0.00048 3.04398 D21 0.95408 0.00000 0.00000 0.00040 0.00040 0.95448 D22 0.97168 0.00000 0.00000 0.00068 0.00068 0.97235 D23 -1.13126 0.00000 0.00000 0.00068 0.00068 -1.13058 D24 3.06251 0.00000 0.00000 0.00060 0.00060 3.06311 D25 3.13254 0.00001 0.00000 0.00060 0.00060 3.13314 D26 1.02960 0.00001 0.00000 0.00061 0.00061 1.03021 D27 -1.05982 0.00001 0.00000 0.00053 0.00053 -1.05929 D28 -2.86969 0.00001 0.00000 0.00127 0.00127 -2.86842 D29 1.37410 0.00001 0.00000 0.00131 0.00131 1.37541 D30 -0.79999 0.00001 0.00000 0.00124 0.00124 -0.79875 D31 -1.02051 0.00000 0.00000 -0.00019 -0.00019 -1.02070 D32 -3.03703 0.00001 0.00000 -0.00002 -0.00002 -3.03704 D33 1.16990 0.00001 0.00000 -0.00002 -0.00002 1.16987 D34 1.11207 0.00000 0.00000 -0.00013 -0.00013 1.11194 D35 -0.90444 0.00001 0.00000 0.00004 0.00004 -0.90440 D36 -2.98071 0.00001 0.00000 0.00004 0.00004 -2.98067 D37 3.11661 -0.00001 0.00000 -0.00025 -0.00025 3.11636 D38 1.10010 0.00000 0.00000 -0.00008 -0.00008 1.10002 D39 -0.97617 0.00000 0.00000 -0.00008 -0.00008 -0.97625 D40 0.64464 0.00000 0.00000 0.00031 0.00031 0.64494 D41 2.81501 0.00001 0.00000 0.00061 0.00061 2.81561 D42 -1.38861 0.00000 0.00000 0.00034 0.00034 -1.38827 D43 2.86481 0.00000 0.00000 0.00045 0.00045 2.86527 D44 -1.24800 0.00001 0.00000 0.00075 0.00075 -1.24725 D45 0.83157 0.00000 0.00000 0.00048 0.00048 0.83205 D46 -1.44567 0.00000 0.00000 0.00036 0.00036 -1.44531 D47 0.72470 0.00001 0.00000 0.00066 0.00066 0.72536 D48 2.80427 0.00000 0.00000 0.00039 0.00039 2.80466 D49 -1.27335 0.00000 0.00000 -0.00053 -0.00053 -1.27388 D50 2.88919 0.00000 0.00000 -0.00058 -0.00058 2.88861 D51 0.86076 0.00000 0.00000 -0.00071 -0.00071 0.86005 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001483 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-6.154681D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5239 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5399 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5267 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4259 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.0926 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0932 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5293 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0916 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0921 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5172 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0882 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4533 -DE/DX = 0.0 ! ! R17 R(15,16) 1.091 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0905 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0896 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9594 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3016 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6696 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2306 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2916 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7705 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9822 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.8323 -DE/DX = 0.0 ! ! A7 A(2,5,6) 108.4493 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.1308 -DE/DX = 0.0 ! ! A9 A(2,5,19) 104.9886 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.0478 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.733 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.2402 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.5873 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.0287 -DE/DX = 0.0 ! ! A15 A(5,6,9) 118.9744 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.4896 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.1788 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.9504 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.7115 -DE/DX = 0.0 ! ! A20 A(6,9,11) 107.4951 -DE/DX = 0.0 ! ! A21 A(6,9,12) 116.9442 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.7111 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.2599 -DE/DX = 0.0 ! ! A24 A(11,9,12) 105.9899 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.2195 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.5424 -DE/DX = 0.0 ! ! A27 A(9,12,21) 112.5881 -DE/DX = 0.0 ! ! A28 A(13,12,14) 110.3064 -DE/DX = 0.0 ! ! A29 A(13,12,21) 103.6551 -DE/DX = 0.0 ! ! A30 A(14,12,21) 106.0984 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.8346 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.7202 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.7463 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.9937 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.4781 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9616 -DE/DX = 0.0 ! ! A37 A(5,19,20) 109.2074 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.9915 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 57.7861 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.2744 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -60.6161 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.6999 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.2396 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 178.8979 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 176.9903 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.0702 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 58.5881 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 52.4012 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -61.7092 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 174.3852 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -69.3714 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 176.5183 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 52.6126 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 167.0969 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 52.9865 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -70.9191 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -65.131 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 174.3794 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.6647 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 55.6731 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -64.8165 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 175.4688 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.4813 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 58.9916 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.7231 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -164.4209 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 78.7301 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -45.8363 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -58.4709 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -174.0088 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 67.0301 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 63.7171 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -51.8208 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -170.7819 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 178.5687 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 63.0308 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) -55.9303 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 36.9349 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 161.288 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) -79.5613 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 164.1418 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -71.5052 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) 47.6455 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -82.831 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 41.522 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 160.6727 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -72.9577 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 165.5384 -DE/DX = 0.0 ! ! 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Job cpu time: 7 days 9 hours 42 minutes 17.9 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 7 04:58:04 2018.