Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496755/Gau-76804.inp" -scrdir="/scratch/9496755/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 76809. 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-r047-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; ---- M047 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 2.83382 -1.15841 -1.51887 6 2.99022 -0.81834 -0.49056 1 3.0979 -1.6953 0.15581 1 3.92066 -0.24405 -0.45943 6 1.81744 0.05504 -0.0353 6 0.5027 -0.75976 -0.13292 1 0.59899 -1.64919 0.50457 1 0.42221 -1.11613 -1.16765 6 -0.78057 -0.0031 0.24104 1 -0.87864 0.91118 -0.35585 1 -0.77081 0.28789 1.29763 6 -2.01764 -0.85512 -0.01378 1 -2.13698 -1.11046 -1.07025 1 -2.02678 -1.76488 0.59432 6 2.06614 0.59294 1.38198 1 2.09266 -0.22091 2.11517 1 1.28411 1.29542 1.69206 1 3.02395 1.12049 1.41746 8 1.79064 1.1481 -0.97479 1 1.17768 1.82587 -0.66054 8 -3.23317 -0.15685 0.40303 8 -3.57103 0.78982 -0.45914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0943 estimate D2E/DX2 ! ! R2 R(2,3) 1.0947 estimate D2E/DX2 ! ! R3 R(2,4) 1.0938 estimate D2E/DX2 ! ! R4 R(2,5) 1.5315 estimate D2E/DX2 ! ! R5 R(5,6) 1.5498 estimate D2E/DX2 ! ! R6 R(5,15) 1.5362 estimate D2E/DX2 ! ! R7 R(5,19) 1.4416 estimate D2E/DX2 ! ! R8 R(6,7) 1.0985 estimate D2E/DX2 ! ! R9 R(6,8) 1.0973 estimate D2E/DX2 ! ! R10 R(6,9) 1.536 estimate D2E/DX2 ! ! R11 R(9,10) 1.0963 estimate D2E/DX2 ! ! R12 R(9,11) 1.096 estimate D2E/DX2 ! ! R13 R(9,12) 1.5235 estimate D2E/DX2 ! ! R14 R(12,13) 1.0934 estimate D2E/DX2 ! ! R15 R(12,14) 1.0943 estimate D2E/DX2 ! ! R16 R(12,21) 1.4625 estimate D2E/DX2 ! ! R17 R(15,16) 1.0957 estimate D2E/DX2 ! ! R18 R(15,17) 1.096 estimate D2E/DX2 ! ! R19 R(15,18) 1.0941 estimate D2E/DX2 ! ! R20 R(19,20) 0.9664 estimate D2E/DX2 ! ! R21 R(21,22) 1.3243 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6593 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1472 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.3108 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.6695 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.8943 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.0909 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.3338 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.4853 estimate D2E/DX2 ! ! A9 A(2,5,19) 104.6502 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.3049 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.9872 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.8028 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.3461 estimate D2E/DX2 ! ! A14 A(5,6,8) 106.9991 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.7484 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.9 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.3176 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.1646 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.6726 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.9827 estimate D2E/DX2 ! ! A21 A(6,9,12) 111.2333 estimate D2E/DX2 ! ! A22 A(10,9,11) 107.714 estimate D2E/DX2 ! ! A23 A(10,9,12) 107.6198 estimate D2E/DX2 ! ! A24 A(11,9,12) 108.4789 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.3843 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.2567 estimate D2E/DX2 ! ! A27 A(9,12,21) 111.1115 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.9902 estimate D2E/DX2 ! ! A29 A(13,12,21) 107.2269 estimate D2E/DX2 ! ! A30 A(14,12,21) 103.3922 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.1732 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.7116 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.9069 estimate D2E/DX2 ! ! A34 A(16,15,17) 107.6995 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.3764 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.8444 estimate D2E/DX2 ! ! A37 A(5,19,20) 109.3701 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.5809 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 58.777 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -177.1362 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -59.0064 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -61.6512 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 62.4356 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -179.4347 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 178.0524 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -57.8607 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 60.269 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 59.0548 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -55.8833 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -177.7922 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -63.9568 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -178.8949 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 59.1962 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 173.4372 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 58.4991 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -63.4098 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -64.9685 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 174.6894 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 55.0205 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 57.3932 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -62.9489 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 177.3822 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -179.8966 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 59.7613 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -59.9077 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -169.8677 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 72.7961 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -51.2742 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 55.1424 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -64.3961 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 174.7264 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 177.7832 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 58.2446 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -62.6328 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -65.6048 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 174.8566 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 53.9792 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -62.5715 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 62.0414 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 177.273 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 58.8132 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -176.5739 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -61.3423 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 175.0916 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -60.2954 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 54.9361 estimate D2E/DX2 ! ! D49 D(9,12,21,22) 75.568 estimate D2E/DX2 ! ! D50 D(13,12,21,22) -47.6007 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -163.8159 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 2.833822 -1.158409 -1.518865 2 6 0 2.990217 -0.818342 -0.490558 3 1 0 3.097896 -1.695298 0.155809 4 1 0 3.920661 -0.244051 -0.459432 5 6 0 1.817441 0.055042 -0.035301 6 6 0 0.502698 -0.759764 -0.132924 7 1 0 0.598987 -1.649186 0.504566 8 1 0 0.422207 -1.116126 -1.167650 9 6 0 -0.780571 -0.003102 0.241040 10 1 0 -0.878636 0.911181 -0.355845 11 1 0 -0.770814 0.287892 1.297627 12 6 0 -2.017637 -0.855117 -0.013779 13 1 0 -2.136978 -1.110457 -1.070248 14 1 0 -2.026779 -1.764878 0.594324 15 6 0 2.066138 0.592936 1.381980 16 1 0 2.092656 -0.220906 2.115165 17 1 0 1.284107 1.295422 1.692059 18 1 0 3.023955 1.120488 1.417463 19 8 0 1.790638 1.148095 -0.974794 20 1 0 1.177684 1.825872 -0.660543 21 8 0 -3.233168 -0.156846 0.403034 22 8 0 -3.571030 0.789819 -0.459137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094313 0.000000 3 H 1.778347 1.094731 0.000000 4 H 1.771911 1.093849 1.778084 0.000000 5 C 2.169437 1.531490 2.177103 2.166305 0.000000 6 C 2.741147 2.513779 2.773742 3.472037 1.549835 7 H 3.054443 2.720028 2.523550 3.733258 2.163442 8 H 2.437422 2.672415 3.040772 3.674407 2.144884 9 C 4.182802 3.926664 4.232410 4.759233 2.613314 10 H 4.406604 4.239979 4.782084 4.937463 2.846850 11 H 4.797688 4.308911 4.494853 5.037872 2.920613 12 C 5.088607 5.030633 5.186843 5.986267 3.941659 13 H 4.991233 5.168123 5.408249 6.149695 4.250521 14 H 5.334680 5.219497 5.143873 6.228592 4.299600 15 C 3.474399 2.520323 2.793570 2.744194 1.536185 16 H 3.825495 2.819989 2.650173 3.157640 2.185496 17 H 4.328156 3.484627 3.820249 3.735011 2.192433 18 H 3.721766 2.720431 3.086404 2.487727 2.168265 19 O 2.589248 2.353795 3.327472 2.596279 1.441572 20 H 3.519296 3.210302 4.092955 3.442230 1.983949 21 O 6.442452 6.321915 6.519994 7.206159 5.074021 22 O 6.777960 6.755526 7.143426 7.562693 5.454828 6 7 8 9 10 6 C 0.000000 7 H 1.098516 0.000000 8 H 1.097329 1.764004 0.000000 9 C 1.535958 2.163844 2.160996 0.000000 10 H 2.179412 3.078824 2.541888 1.096267 0.000000 11 H 2.183092 2.501514 3.077687 1.095969 1.770335 12 C 2.524951 2.783154 2.711528 1.523547 2.129352 13 H 2.823022 3.202464 2.561044 2.187590 2.486125 14 H 2.817339 2.629846 3.085930 2.186710 3.063061 15 C 2.563021 2.819485 3.481956 3.124221 3.434095 16 H 2.805751 2.620126 3.790606 3.437327 4.026920 17 H 2.857438 3.248114 3.838798 2.838048 3.003167 18 H 3.506535 3.792749 4.295852 4.137734 4.291695 19 O 2.451012 3.381319 2.652639 3.068326 2.750318 20 H 2.723876 3.710579 3.079489 2.827147 2.271113 21 O 3.821970 4.113733 4.092558 2.462745 2.694513 22 O 4.370684 4.926105 4.481134 2.984231 2.697106 11 12 13 14 15 11 H 0.000000 12 C 2.140286 0.000000 13 H 3.070605 1.093420 0.000000 14 H 2.507179 1.094321 1.791985 0.000000 15 C 2.854551 4.552166 5.155691 4.788701 0.000000 16 H 3.021044 4.672166 5.369168 4.654734 1.095720 17 H 2.322368 4.293741 5.012227 4.640304 1.095996 18 H 3.886882 5.600814 6.148256 5.874760 1.094067 19 O 3.530564 4.409010 4.531703 5.051754 2.436901 20 H 3.161717 4.220910 4.447119 4.973606 2.545856 21 O 2.657306 1.462474 2.069195 2.019340 5.440878 22 O 3.343555 2.305903 2.457847 3.165591 5.933476 16 17 18 19 20 16 H 0.000000 17 H 1.769752 0.000000 18 H 1.775794 1.770050 0.000000 19 O 3.393114 2.718526 2.691603 0.000000 20 H 3.568057 2.414009 2.867820 0.966358 0.000000 21 O 5.594631 4.916954 6.466238 5.370280 4.951564 22 O 6.302851 5.334382 6.864750 5.398310 4.864592 21 22 21 O 0.000000 22 O 1.324260 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 -2.833822 1.158409 -1.518865 2 6 0 -2.990217 0.818342 -0.490558 3 1 0 -3.097896 1.695298 0.155809 4 1 0 -3.920661 0.244051 -0.459432 5 6 0 -1.817441 -0.055042 -0.035301 6 6 0 -0.502698 0.759764 -0.132924 7 1 0 -0.598987 1.649186 0.504566 8 1 0 -0.422207 1.116126 -1.167650 9 6 0 0.780571 0.003102 0.241040 10 1 0 0.878636 -0.911181 -0.355845 11 1 0 0.770814 -0.287892 1.297627 12 6 0 2.017637 0.855117 -0.013779 13 1 0 2.136978 1.110457 -1.070248 14 1 0 2.026779 1.764878 0.594324 15 6 0 -2.066138 -0.592936 1.381980 16 1 0 -2.092656 0.220906 2.115165 17 1 0 -1.284107 -1.295422 1.692059 18 1 0 -3.023955 -1.120488 1.417463 19 8 0 -1.790638 -1.148095 -0.974794 20 1 0 -1.177684 -1.825872 -0.660543 21 8 0 3.233168 0.156846 0.403034 22 8 0 3.571030 -0.789819 -0.459137 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4965831 0.6291333 0.6164673 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 476.5046656616 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 476.4902782986 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.76D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044066939 A.U. after 18 cycles NFock= 18 Conv=0.98D-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 -- -19.37502 -19.32664 -19.25569 -10.35877 -10.35804 Alpha occ. eigenvalues -- -10.30608 -10.29911 -10.28621 -10.27921 -1.29435 Alpha occ. eigenvalues -- -1.12710 -0.98929 -0.91428 -0.86903 -0.79927 Alpha occ. eigenvalues -- -0.78109 -0.71668 -0.66955 -0.61727 -0.60711 Alpha occ. eigenvalues -- -0.59530 -0.58318 -0.55506 -0.54409 -0.53478 Alpha occ. eigenvalues -- -0.50022 -0.48793 -0.47925 -0.47192 -0.45804 Alpha occ. eigenvalues -- -0.44605 -0.44094 -0.43309 -0.40995 -0.37563 Alpha occ. eigenvalues -- -0.37210 -0.36193 Alpha virt. eigenvalues -- 0.02655 0.03334 0.03692 0.04047 0.05135 Alpha virt. eigenvalues -- 0.05441 0.05497 0.05881 0.06283 0.07544 Alpha virt. eigenvalues -- 0.08070 0.08226 0.08623 0.10082 0.10636 Alpha virt. eigenvalues -- 0.11057 0.11256 0.11485 0.12012 0.12420 Alpha virt. eigenvalues -- 0.12732 0.12850 0.13518 0.13682 0.13961 Alpha virt. eigenvalues -- 0.14145 0.14867 0.15464 0.16051 0.16358 Alpha virt. eigenvalues -- 0.16721 0.17268 0.17921 0.18605 0.18910 Alpha virt. eigenvalues -- 0.19701 0.20038 0.20164 0.20851 0.21521 Alpha virt. eigenvalues -- 0.21810 0.22403 0.22852 0.23393 0.23471 Alpha virt. eigenvalues -- 0.24165 0.24644 0.24810 0.25572 0.25730 Alpha virt. eigenvalues -- 0.26177 0.26785 0.27106 0.27645 0.28378 Alpha virt. eigenvalues -- 0.28491 0.28844 0.29738 0.30216 0.30779 Alpha virt. eigenvalues -- 0.30957 0.31185 0.31477 0.31516 0.33051 Alpha virt. eigenvalues -- 0.33429 0.34207 0.34285 0.34438 0.35134 Alpha virt. eigenvalues -- 0.36218 0.36328 0.36490 0.36811 0.37354 Alpha virt. eigenvalues -- 0.37526 0.37776 0.38514 0.38783 0.39247 Alpha virt. eigenvalues -- 0.39814 0.40596 0.40798 0.41094 0.41466 Alpha virt. eigenvalues -- 0.42085 0.42104 0.42543 0.42846 0.43327 Alpha virt. eigenvalues -- 0.43987 0.44292 0.44444 0.45040 0.45665 Alpha virt. eigenvalues -- 0.45879 0.46299 0.46886 0.47525 0.48412 Alpha virt. eigenvalues -- 0.49102 0.49259 0.49658 0.50310 0.51331 Alpha virt. eigenvalues -- 0.51691 0.51955 0.52347 0.53000 0.53559 Alpha virt. eigenvalues -- 0.53864 0.54298 0.54651 0.55250 0.55707 Alpha virt. eigenvalues -- 0.56237 0.57077 0.57463 0.58214 0.58535 Alpha virt. eigenvalues -- 0.59123 0.59404 0.60291 0.61008 0.61247 Alpha virt. eigenvalues -- 0.61603 0.61858 0.62543 0.63360 0.63846 Alpha virt. eigenvalues -- 0.65332 0.66087 0.66671 0.67232 0.67836 Alpha virt. eigenvalues -- 0.68483 0.68896 0.69843 0.70636 0.71328 Alpha virt. eigenvalues -- 0.72031 0.72997 0.73294 0.73936 0.74308 Alpha virt. eigenvalues -- 0.74772 0.75230 0.75692 0.76666 0.76856 Alpha virt. eigenvalues -- 0.78321 0.78763 0.79224 0.79674 0.80008 Alpha virt. eigenvalues -- 0.80374 0.81249 0.82155 0.82602 0.83168 Alpha virt. eigenvalues -- 0.83965 0.84414 0.84782 0.85033 0.85739 Alpha virt. eigenvalues -- 0.86400 0.86651 0.87079 0.87409 0.88165 Alpha virt. eigenvalues -- 0.89035 0.89930 0.90478 0.91013 0.91558 Alpha virt. eigenvalues -- 0.91776 0.92660 0.93140 0.93844 0.94266 Alpha virt. eigenvalues -- 0.94878 0.95228 0.96361 0.96694 0.97074 Alpha virt. eigenvalues -- 0.97898 0.98422 0.99156 0.99602 0.99958 Alpha virt. eigenvalues -- 1.00629 1.01154 1.01875 1.02740 1.03211 Alpha virt. eigenvalues -- 1.04434 1.04837 1.05865 1.06275 1.07070 Alpha virt. eigenvalues -- 1.07347 1.07638 1.08022 1.08854 1.09564 Alpha virt. eigenvalues -- 1.09739 1.10597 1.10804 1.11340 1.11962 Alpha virt. eigenvalues -- 1.13286 1.13910 1.14649 1.14851 1.15078 Alpha virt. eigenvalues -- 1.16488 1.16787 1.18376 1.18850 1.19039 Alpha virt. eigenvalues -- 1.19714 1.20278 1.20616 1.20941 1.22132 Alpha virt. eigenvalues -- 1.23119 1.23695 1.24444 1.25193 1.26954 Alpha virt. eigenvalues -- 1.27534 1.27880 1.28471 1.29218 1.29666 Alpha virt. eigenvalues -- 1.30358 1.32030 1.32647 1.33072 1.34060 Alpha virt. eigenvalues -- 1.34683 1.35621 1.36090 1.37141 1.38333 Alpha virt. eigenvalues -- 1.38767 1.39232 1.40107 1.40517 1.41046 Alpha virt. eigenvalues -- 1.41600 1.42944 1.44600 1.44915 1.45181 Alpha virt. eigenvalues -- 1.45906 1.47062 1.47823 1.48289 1.48516 Alpha virt. eigenvalues -- 1.49560 1.50269 1.51055 1.52097 1.52835 Alpha virt. eigenvalues -- 1.53216 1.53331 1.53727 1.54961 1.55779 Alpha virt. eigenvalues -- 1.56199 1.56812 1.57632 1.58798 1.59069 Alpha virt. eigenvalues -- 1.59686 1.59870 1.60892 1.61752 1.62573 Alpha virt. eigenvalues -- 1.63220 1.63765 1.63927 1.64167 1.65229 Alpha virt. eigenvalues -- 1.65389 1.65784 1.66108 1.66533 1.68047 Alpha virt. eigenvalues -- 1.69121 1.69458 1.69724 1.70664 1.71332 Alpha virt. eigenvalues -- 1.72192 1.72698 1.73720 1.74662 1.75090 Alpha virt. eigenvalues -- 1.76409 1.77133 1.77271 1.78350 1.79446 Alpha virt. eigenvalues -- 1.79935 1.81241 1.81840 1.81911 1.83116 Alpha virt. eigenvalues -- 1.84513 1.85115 1.86297 1.86843 1.87341 Alpha virt. eigenvalues -- 1.88222 1.88776 1.89255 1.90057 1.90742 Alpha virt. eigenvalues -- 1.92048 1.92418 1.93573 1.94306 1.95961 Alpha virt. eigenvalues -- 1.96999 1.97642 1.98437 1.98948 2.00012 Alpha virt. eigenvalues -- 2.00286 2.01641 2.02683 2.03235 2.03878 Alpha virt. eigenvalues -- 2.04195 2.05258 2.07600 2.08369 2.08665 Alpha virt. eigenvalues -- 2.09405 2.09867 2.10964 2.12285 2.12657 Alpha virt. eigenvalues -- 2.13609 2.14701 2.15802 2.16680 2.16933 Alpha virt. eigenvalues -- 2.17255 2.18551 2.19429 2.19963 2.21180 Alpha virt. eigenvalues -- 2.22066 2.24419 2.25296 2.25647 2.26071 Alpha virt. eigenvalues -- 2.26445 2.28839 2.29553 2.31341 2.32010 Alpha virt. eigenvalues -- 2.33614 2.34720 2.35429 2.37168 2.38166 Alpha virt. eigenvalues -- 2.38579 2.39089 2.40236 2.41235 2.43982 Alpha virt. eigenvalues -- 2.45628 2.47466 2.48794 2.50049 2.51617 Alpha virt. eigenvalues -- 2.53393 2.55480 2.56351 2.57872 2.59873 Alpha virt. eigenvalues -- 2.60793 2.63233 2.66652 2.67246 2.68894 Alpha virt. eigenvalues -- 2.71039 2.71958 2.73039 2.73148 2.76481 Alpha virt. eigenvalues -- 2.77909 2.80756 2.83162 2.87123 2.88917 Alpha virt. eigenvalues -- 2.89562 2.90523 2.91846 2.92905 2.96378 Alpha virt. eigenvalues -- 2.99104 2.99803 3.01205 3.02926 3.03848 Alpha virt. eigenvalues -- 3.05583 3.08043 3.11160 3.14509 3.17076 Alpha virt. eigenvalues -- 3.18962 3.22222 3.24883 3.25980 3.27174 Alpha virt. eigenvalues -- 3.28290 3.29306 3.31058 3.32515 3.33434 Alpha virt. eigenvalues -- 3.35369 3.35536 3.37279 3.37734 3.39324 Alpha virt. eigenvalues -- 3.40120 3.42899 3.44229 3.44989 3.47358 Alpha virt. eigenvalues -- 3.49121 3.49337 3.50329 3.52142 3.53041 Alpha virt. eigenvalues -- 3.53414 3.54403 3.54706 3.55369 3.56303 Alpha virt. eigenvalues -- 3.57356 3.59132 3.60500 3.61221 3.62068 Alpha virt. eigenvalues -- 3.63024 3.64456 3.65810 3.66028 3.68495 Alpha virt. eigenvalues -- 3.69168 3.69614 3.71446 3.71556 3.72939 Alpha virt. eigenvalues -- 3.73464 3.74949 3.75347 3.76204 3.77406 Alpha virt. eigenvalues -- 3.78397 3.80068 3.80430 3.81740 3.82435 Alpha virt. eigenvalues -- 3.83162 3.84168 3.85552 3.87389 3.88438 Alpha virt. eigenvalues -- 3.89577 3.91002 3.91320 3.91957 3.93771 Alpha virt. eigenvalues -- 3.95802 3.96913 3.97955 4.00058 4.01316 Alpha virt. eigenvalues -- 4.01478 4.03755 4.04681 4.05051 4.06374 Alpha virt. eigenvalues -- 4.07330 4.09209 4.10406 4.11141 4.12277 Alpha virt. eigenvalues -- 4.13477 4.14139 4.15692 4.16440 4.17563 Alpha virt. eigenvalues -- 4.18051 4.21903 4.23052 4.24390 4.25025 Alpha virt. eigenvalues -- 4.26390 4.27535 4.29342 4.30419 4.31605 Alpha virt. eigenvalues -- 4.32116 4.33778 4.34783 4.37825 4.38244 Alpha virt. eigenvalues -- 4.39557 4.40837 4.42681 4.43566 4.43865 Alpha virt. eigenvalues -- 4.47643 4.48505 4.49505 4.50016 4.50704 Alpha virt. eigenvalues -- 4.51189 4.53878 4.55179 4.55497 4.57117 Alpha virt. eigenvalues -- 4.57956 4.58525 4.62171 4.62617 4.62929 Alpha virt. eigenvalues -- 4.64972 4.67029 4.68455 4.70418 4.71737 Alpha virt. eigenvalues -- 4.71926 4.73733 4.74591 4.75956 4.77060 Alpha virt. eigenvalues -- 4.79307 4.80386 4.83051 4.85996 4.86795 Alpha virt. eigenvalues -- 4.88103 4.89204 4.90390 4.92072 4.93147 Alpha virt. eigenvalues -- 4.94188 4.95725 4.98360 5.00648 5.03216 Alpha virt. eigenvalues -- 5.03924 5.04367 5.05316 5.06965 5.07281 Alpha virt. eigenvalues -- 5.08139 5.10462 5.11081 5.12539 5.14199 Alpha virt. eigenvalues -- 5.14691 5.16355 5.18027 5.18680 5.19779 Alpha virt. eigenvalues -- 5.22324 5.23349 5.24210 5.26474 5.27477 Alpha virt. eigenvalues -- 5.29138 5.31122 5.32471 5.34511 5.36315 Alpha virt. eigenvalues -- 5.37558 5.39269 5.40099 5.41359 5.43852 Alpha virt. eigenvalues -- 5.45637 5.46587 5.48004 5.49926 5.52971 Alpha virt. eigenvalues -- 5.54975 5.56130 5.56611 5.58431 5.60806 Alpha virt. eigenvalues -- 5.63490 5.64932 5.68193 5.72561 5.75389 Alpha virt. eigenvalues -- 5.77715 5.81760 5.84033 5.85614 5.86769 Alpha virt. eigenvalues -- 5.87428 5.89169 5.91632 5.92957 5.94073 Alpha virt. eigenvalues -- 5.95678 5.98516 6.02796 6.04077 6.06513 Alpha virt. eigenvalues -- 6.08952 6.14010 6.15779 6.19416 6.20214 Alpha virt. eigenvalues -- 6.24346 6.31369 6.36935 6.42562 6.44473 Alpha virt. eigenvalues -- 6.47360 6.47907 6.55575 6.56844 6.58968 Alpha virt. eigenvalues -- 6.59854 6.61994 6.62758 6.65805 6.66965 Alpha virt. eigenvalues -- 6.69563 6.73202 6.74998 6.75918 6.77189 Alpha virt. eigenvalues -- 6.80683 6.85859 6.89318 6.93620 7.04357 Alpha virt. eigenvalues -- 7.05543 7.06759 7.12426 7.15333 7.17997 Alpha virt. eigenvalues -- 7.20264 7.24733 7.29475 7.35884 7.41072 Alpha virt. eigenvalues -- 7.52850 7.64732 7.73364 7.86772 7.94482 Alpha virt. eigenvalues -- 8.22135 8.30280 13.03219 14.48459 16.46497 Alpha virt. eigenvalues -- 17.10264 17.36036 17.49917 17.92356 18.19165 Alpha virt. eigenvalues -- 19.19739 Beta occ. eigenvalues -- -19.36635 -19.30959 -19.25569 -10.35911 -10.35803 Beta occ. eigenvalues -- -10.30581 -10.29913 -10.28621 -10.27921 -1.26586 Beta occ. eigenvalues -- -1.12709 -0.95955 -0.90994 -0.86332 -0.79923 Beta occ. eigenvalues -- -0.77456 -0.71200 -0.66912 -0.60561 -0.60296 Beta occ. eigenvalues -- -0.58137 -0.56254 -0.54151 -0.54069 -0.52516 Beta occ. eigenvalues -- -0.49112 -0.48434 -0.47329 -0.45845 -0.45290 Beta occ. eigenvalues -- -0.44347 -0.44009 -0.42821 -0.40775 -0.36706 Beta occ. eigenvalues -- -0.35305 Beta virt. eigenvalues -- -0.03724 0.02665 0.03360 0.03689 0.04089 Beta virt. eigenvalues -- 0.05185 0.05463 0.05498 0.05898 0.06322 Beta virt. eigenvalues -- 0.07564 0.08091 0.08321 0.08697 0.10093 Beta virt. eigenvalues -- 0.10685 0.11066 0.11259 0.11504 0.12033 Beta virt. eigenvalues -- 0.12455 0.12786 0.13003 0.13659 0.13703 Beta virt. eigenvalues -- 0.13999 0.14175 0.14957 0.15526 0.16075 Beta virt. eigenvalues -- 0.16379 0.16829 0.17475 0.17921 0.18680 Beta virt. eigenvalues -- 0.19024 0.19742 0.20082 0.20274 0.21021 Beta virt. eigenvalues -- 0.21642 0.21918 0.22570 0.22880 0.23430 Beta virt. eigenvalues -- 0.23601 0.24410 0.24800 0.24860 0.25614 Beta virt. eigenvalues -- 0.26021 0.26237 0.26931 0.27400 0.27790 Beta virt. eigenvalues -- 0.28383 0.28496 0.28914 0.29768 0.30242 Beta virt. eigenvalues -- 0.30787 0.30976 0.31253 0.31523 0.31648 Beta virt. eigenvalues -- 0.33110 0.33442 0.34217 0.34319 0.34465 Beta virt. eigenvalues -- 0.35174 0.36238 0.36340 0.36531 0.36833 Beta virt. eigenvalues -- 0.37370 0.37557 0.37790 0.38544 0.38810 Beta virt. eigenvalues -- 0.39258 0.39838 0.40611 0.40807 0.41111 Beta virt. eigenvalues -- 0.41496 0.42085 0.42138 0.42560 0.42882 Beta virt. eigenvalues -- 0.43328 0.44061 0.44376 0.44488 0.45046 Beta virt. eigenvalues -- 0.45693 0.45929 0.46329 0.46914 0.47527 Beta virt. eigenvalues -- 0.48429 0.49155 0.49271 0.49668 0.50320 Beta virt. eigenvalues -- 0.51342 0.51691 0.51965 0.52391 0.53018 Beta virt. eigenvalues -- 0.53601 0.53868 0.54308 0.54665 0.55322 Beta virt. eigenvalues -- 0.55740 0.56246 0.57166 0.57510 0.58237 Beta virt. eigenvalues -- 0.58562 0.59193 0.59444 0.60307 0.61028 Beta virt. eigenvalues -- 0.61283 0.61637 0.61901 0.62569 0.63380 Beta virt. eigenvalues -- 0.63922 0.65354 0.66132 0.66704 0.67303 Beta virt. eigenvalues -- 0.67868 0.68503 0.68989 0.69885 0.70678 Beta virt. eigenvalues -- 0.71385 0.72128 0.73022 0.73344 0.73945 Beta virt. eigenvalues -- 0.74329 0.74806 0.75605 0.75766 0.76756 Beta virt. eigenvalues -- 0.77045 0.78477 0.78810 0.79253 0.79759 Beta virt. eigenvalues -- 0.80195 0.80439 0.81333 0.82200 0.82610 Beta virt. eigenvalues -- 0.83251 0.84034 0.84426 0.84983 0.85137 Beta virt. eigenvalues -- 0.85986 0.86484 0.86727 0.87131 0.87492 Beta virt. eigenvalues -- 0.88214 0.89187 0.89968 0.90647 0.91047 Beta virt. eigenvalues -- 0.91667 0.91911 0.92787 0.93276 0.93947 Beta virt. eigenvalues -- 0.94285 0.94964 0.95270 0.96420 0.96723 Beta virt. eigenvalues -- 0.97134 0.97940 0.98545 0.99242 0.99636 Beta virt. eigenvalues -- 1.00081 1.00740 1.01195 1.01959 1.02773 Beta virt. eigenvalues -- 1.03275 1.04482 1.04999 1.06017 1.06357 Beta virt. eigenvalues -- 1.07093 1.07409 1.07698 1.08128 1.08963 Beta virt. eigenvalues -- 1.09642 1.09773 1.10606 1.10841 1.11441 Beta virt. eigenvalues -- 1.11991 1.13313 1.13959 1.14675 1.14887 Beta virt. eigenvalues -- 1.15096 1.16523 1.16799 1.18418 1.18872 Beta virt. eigenvalues -- 1.19060 1.19793 1.20326 1.20799 1.21015 Beta virt. eigenvalues -- 1.22179 1.23167 1.23762 1.24468 1.25328 Beta virt. eigenvalues -- 1.27072 1.27543 1.27889 1.28510 1.29226 Beta virt. eigenvalues -- 1.29731 1.30509 1.32150 1.32736 1.33107 Beta virt. eigenvalues -- 1.34094 1.34713 1.35699 1.36137 1.37250 Beta virt. eigenvalues -- 1.38418 1.38817 1.39273 1.40133 1.40572 Beta virt. eigenvalues -- 1.41153 1.41677 1.42986 1.44669 1.44945 Beta virt. eigenvalues -- 1.45286 1.45933 1.47183 1.47911 1.48306 Beta virt. eigenvalues -- 1.48605 1.49663 1.50326 1.51114 1.52134 Beta virt. eigenvalues -- 1.52911 1.53287 1.53405 1.53770 1.54996 Beta virt. eigenvalues -- 1.55825 1.56258 1.56848 1.57675 1.58851 Beta virt. eigenvalues -- 1.59098 1.59720 1.59947 1.60940 1.61791 Beta virt. eigenvalues -- 1.62593 1.63283 1.63809 1.63984 1.64208 Beta virt. eigenvalues -- 1.65280 1.65433 1.65841 1.66202 1.66590 Beta virt. eigenvalues -- 1.68080 1.69200 1.69524 1.69757 1.70715 Beta virt. eigenvalues -- 1.71375 1.72244 1.72736 1.73796 1.74694 Beta virt. eigenvalues -- 1.75122 1.76526 1.77152 1.77288 1.78434 Beta virt. eigenvalues -- 1.79517 1.80026 1.81259 1.81975 1.82029 Beta virt. eigenvalues -- 1.83271 1.84555 1.85290 1.86392 1.86882 Beta virt. eigenvalues -- 1.87472 1.88345 1.88837 1.89291 1.90177 Beta virt. eigenvalues -- 1.90968 1.92178 1.92485 1.93662 1.94453 Beta virt. eigenvalues -- 1.96024 1.97071 1.97755 1.98557 1.99032 Beta virt. eigenvalues -- 2.00170 2.00462 2.01849 2.02765 2.03329 Beta virt. eigenvalues -- 2.04064 2.04614 2.05429 2.07975 2.08504 Beta virt. eigenvalues -- 2.08822 2.09724 2.10556 2.11439 2.12686 Beta virt. eigenvalues -- 2.12753 2.14208 2.14864 2.16185 2.16928 Beta virt. eigenvalues -- 2.17339 2.17998 2.18655 2.19605 2.20227 Beta virt. eigenvalues -- 2.21519 2.22601 2.24902 2.25513 2.25802 Beta virt. eigenvalues -- 2.26510 2.26678 2.29092 2.29915 2.31566 Beta virt. eigenvalues -- 2.32325 2.33755 2.34846 2.35701 2.37812 Beta virt. eigenvalues -- 2.38347 2.38727 2.39300 2.40357 2.41539 Beta virt. eigenvalues -- 2.44071 2.45903 2.47611 2.48922 2.50602 Beta virt. eigenvalues -- 2.51841 2.53561 2.55605 2.56562 2.58084 Beta virt. eigenvalues -- 2.60206 2.61012 2.63267 2.66889 2.67442 Beta virt. eigenvalues -- 2.68999 2.71192 2.72070 2.73182 2.73472 Beta virt. eigenvalues -- 2.76831 2.78255 2.81043 2.83332 2.87345 Beta virt. eigenvalues -- 2.89143 2.89651 2.90628 2.92214 2.93678 Beta virt. eigenvalues -- 2.96674 2.99565 2.99991 3.01278 3.03169 Beta virt. eigenvalues -- 3.03915 3.05648 3.08108 3.11282 3.15112 Beta virt. eigenvalues -- 3.17392 3.18996 3.22702 3.25340 3.26457 Beta virt. eigenvalues -- 3.27264 3.28487 3.29505 3.31124 3.32750 Beta virt. eigenvalues -- 3.33659 3.35543 3.35655 3.37374 3.37776 Beta virt. eigenvalues -- 3.39386 3.40316 3.43011 3.44287 3.45030 Beta virt. eigenvalues -- 3.47388 3.49158 3.49434 3.50439 3.52188 Beta virt. eigenvalues -- 3.53075 3.53443 3.54451 3.54783 3.55408 Beta virt. eigenvalues -- 3.56329 3.57385 3.59196 3.60531 3.61229 Beta virt. eigenvalues -- 3.62104 3.63035 3.64473 3.65844 3.66055 Beta virt. eigenvalues -- 3.68521 3.69181 3.69648 3.71529 3.71574 Beta virt. eigenvalues -- 3.72965 3.73490 3.75050 3.75387 3.76227 Beta virt. eigenvalues -- 3.77429 3.78415 3.80128 3.80456 3.81789 Beta virt. eigenvalues -- 3.82472 3.83209 3.84206 3.85594 3.87436 Beta virt. eigenvalues -- 3.88482 3.89630 3.91026 3.91391 3.92000 Beta virt. eigenvalues -- 3.93795 3.95870 3.96962 3.98013 4.00195 Beta virt. eigenvalues -- 4.01360 4.01525 4.04021 4.04773 4.05099 Beta virt. eigenvalues -- 4.06419 4.07371 4.09279 4.10440 4.11233 Beta virt. eigenvalues -- 4.12406 4.13522 4.14256 4.15764 4.16484 Beta virt. eigenvalues -- 4.17610 4.18089 4.22139 4.23520 4.24760 Beta virt. eigenvalues -- 4.25226 4.26855 4.27706 4.29369 4.30533 Beta virt. eigenvalues -- 4.31962 4.33181 4.33948 4.35755 4.38280 Beta virt. eigenvalues -- 4.39025 4.39648 4.40945 4.42770 4.43619 Beta virt. eigenvalues -- 4.43924 4.47786 4.48694 4.49644 4.50431 Beta virt. eigenvalues -- 4.50834 4.51522 4.53979 4.55218 4.55609 Beta virt. eigenvalues -- 4.57228 4.58351 4.58587 4.62289 4.62667 Beta virt. eigenvalues -- 4.63060 4.65381 4.67619 4.68860 4.70594 Beta virt. eigenvalues -- 4.71780 4.71999 4.74067 4.74690 4.75989 Beta virt. eigenvalues -- 4.77082 4.79549 4.80560 4.83146 4.86045 Beta virt. eigenvalues -- 4.86812 4.88190 4.89244 4.90511 4.92177 Beta virt. eigenvalues -- 4.93181 4.94209 4.95770 4.98513 5.00685 Beta virt. eigenvalues -- 5.03284 5.03979 5.04410 5.05419 5.07009 Beta virt. eigenvalues -- 5.07349 5.08176 5.10493 5.11139 5.12578 Beta virt. eigenvalues -- 5.14254 5.14736 5.16385 5.18055 5.18717 Beta virt. eigenvalues -- 5.19832 5.22370 5.23365 5.24283 5.26512 Beta virt. eigenvalues -- 5.27507 5.29161 5.31151 5.32494 5.34526 Beta virt. eigenvalues -- 5.36333 5.37577 5.39307 5.40133 5.41393 Beta virt. eigenvalues -- 5.43884 5.45704 5.46751 5.48025 5.49948 Beta virt. eigenvalues -- 5.53099 5.55000 5.56240 5.56663 5.58552 Beta virt. eigenvalues -- 5.60861 5.63800 5.64954 5.68345 5.72759 Beta virt. eigenvalues -- 5.75448 5.77811 5.81776 5.84295 5.85948 Beta virt. eigenvalues -- 5.86987 5.89180 5.89428 5.92052 5.93126 Beta virt. eigenvalues -- 5.94417 5.96052 5.98529 6.02847 6.04897 Beta virt. eigenvalues -- 6.06557 6.09278 6.14224 6.17314 6.21749 Beta virt. eigenvalues -- 6.23577 6.27777 6.31916 6.37192 6.44629 Beta virt. eigenvalues -- 6.46124 6.47862 6.49301 6.56964 6.57577 Beta virt. eigenvalues -- 6.59826 6.60013 6.62497 6.63396 6.66535 Beta virt. eigenvalues -- 6.68172 6.69652 6.75204 6.77121 6.79645 Beta virt. eigenvalues -- 6.79991 6.82173 6.87342 6.93007 6.96482 Beta virt. eigenvalues -- 7.04452 7.06220 7.10281 7.14235 7.15427 Beta virt. eigenvalues -- 7.19122 7.23140 7.24784 7.30891 7.36052 Beta virt. eigenvalues -- 7.44051 7.52877 7.64742 7.74364 7.88037 Beta virt. eigenvalues -- 7.94487 8.23134 8.30283 13.06215 14.49862 Beta virt. eigenvalues -- 16.46498 17.10261 17.36051 17.49921 17.92359 Beta virt. eigenvalues -- 18.19170 19.19742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.385425 0.475470 0.014070 -0.000058 -0.052909 -0.041409 2 C 0.475470 7.000616 0.443470 0.425782 -0.678073 0.031232 3 H 0.014070 0.443470 0.365612 -0.008053 -0.101125 0.010736 4 H -0.000058 0.425782 -0.008053 0.393607 -0.030093 -0.005649 5 C -0.052909 -0.678073 -0.101125 -0.030093 6.111283 -0.408566 6 C -0.041409 0.031232 0.010736 -0.005649 -0.408566 6.447391 7 H -0.002066 0.015426 -0.003796 0.003881 -0.025378 0.332917 8 H -0.034238 -0.149484 -0.009067 -0.008761 -0.097647 0.458471 9 C 0.006778 -0.000197 0.001903 0.001367 0.070730 -0.046876 10 H 0.001571 0.011058 0.001451 -0.000792 -0.077990 0.034403 11 H 0.000407 -0.005959 0.000963 -0.001375 0.015133 -0.056455 12 C -0.001375 -0.016090 -0.000224 0.000293 -0.050453 -0.013381 13 H 0.000278 0.001832 0.000015 0.000154 0.004819 -0.002696 14 H -0.000275 -0.002378 0.000031 -0.000141 0.004555 -0.015077 15 C 0.002928 -0.073770 -0.011048 -0.019929 -0.149887 -0.111339 16 H -0.002442 -0.035829 -0.002362 -0.000970 0.026368 -0.008191 17 H 0.002073 0.015154 -0.000505 0.001766 -0.065368 -0.059312 18 H -0.002738 -0.016260 -0.001144 -0.013234 -0.079914 0.023455 19 O 0.014762 0.011457 0.006112 0.006187 -0.718545 0.285857 20 H -0.005623 -0.053961 -0.002658 -0.001005 0.096881 -0.038640 21 O 0.000031 0.000597 0.000006 0.000040 -0.007765 0.000668 22 O 0.000021 0.000447 -0.000009 0.000059 0.005193 -0.014392 7 8 9 10 11 12 1 H -0.002066 -0.034238 0.006778 0.001571 0.000407 -0.001375 2 C 0.015426 -0.149484 -0.000197 0.011058 -0.005959 -0.016090 3 H -0.003796 -0.009067 0.001903 0.001451 0.000963 -0.000224 4 H 0.003881 -0.008761 0.001367 -0.000792 -0.001375 0.000293 5 C -0.025378 -0.097647 0.070730 -0.077990 0.015133 -0.050453 6 C 0.332917 0.458471 -0.046876 0.034403 -0.056455 -0.013381 7 H 0.667248 -0.124091 -0.039602 0.003969 -0.073166 -0.019315 8 H -0.124091 0.770224 -0.197837 -0.000085 0.059314 -0.029197 9 C -0.039602 -0.197837 5.999233 0.329485 0.273304 -0.187974 10 H 0.003969 -0.000085 0.329485 0.537487 0.009106 -0.059551 11 H -0.073166 0.059314 0.273304 0.009106 0.764310 -0.058282 12 C -0.019315 -0.029197 -0.187974 -0.059551 -0.058282 6.095575 13 H -0.004657 -0.006112 0.004650 -0.030510 0.003980 0.374081 14 H -0.016765 0.003074 0.004964 0.014122 -0.000072 0.321691 15 C -0.011993 0.019415 -0.019280 -0.013862 -0.018668 0.003863 16 H -0.017331 0.009129 0.001576 -0.001163 0.003558 0.003789 17 H 0.005388 -0.012020 0.018413 -0.012097 -0.042625 0.004231 18 H 0.002379 0.005992 0.000039 0.000959 0.006014 -0.002550 19 O 0.008185 -0.009610 -0.019360 0.032059 0.002944 0.011270 20 H -0.006349 0.018945 0.002442 -0.024965 0.002420 -0.000079 21 O 0.004541 -0.000642 0.072351 -0.006254 -0.035993 -0.055956 22 O -0.001835 -0.001331 0.015623 -0.021930 -0.025622 -0.038650 13 14 15 16 17 18 1 H 0.000278 -0.000275 0.002928 -0.002442 0.002073 -0.002738 2 C 0.001832 -0.002378 -0.073770 -0.035829 0.015154 -0.016260 3 H 0.000015 0.000031 -0.011048 -0.002362 -0.000505 -0.001144 4 H 0.000154 -0.000141 -0.019929 -0.000970 0.001766 -0.013234 5 C 0.004819 0.004555 -0.149887 0.026368 -0.065368 -0.079914 6 C -0.002696 -0.015077 -0.111339 -0.008191 -0.059312 0.023455 7 H -0.004657 -0.016765 -0.011993 -0.017331 0.005388 0.002379 8 H -0.006112 0.003074 0.019415 0.009129 -0.012020 0.005992 9 C 0.004650 0.004964 -0.019280 0.001576 0.018413 0.000039 10 H -0.030510 0.014122 -0.013862 -0.001163 -0.012097 0.000959 11 H 0.003980 -0.000072 -0.018668 0.003558 -0.042625 0.006014 12 C 0.374081 0.321691 0.003863 0.003789 0.004231 -0.002550 13 H 0.441900 -0.042889 -0.000620 -0.000123 -0.000005 -0.000048 14 H -0.042889 0.434827 0.001668 0.000499 -0.000852 0.000019 15 C -0.000620 0.001668 6.434390 0.383436 0.400436 0.472480 16 H -0.000123 0.000499 0.383436 0.360721 0.000830 -0.009758 17 H -0.000005 -0.000852 0.400436 0.000830 0.435487 -0.030580 18 H -0.000048 0.000019 0.472480 -0.009758 -0.030580 0.454193 19 O -0.001405 0.000734 0.057609 -0.001470 0.005581 -0.006981 20 H -0.000384 0.000098 0.019230 -0.002289 0.013871 0.002847 21 O -0.072234 0.046754 0.001329 0.000138 0.001029 -0.000092 22 O 0.031328 -0.000011 0.000489 0.000077 0.000708 -0.000013 19 20 21 22 1 H 0.014762 -0.005623 0.000031 0.000021 2 C 0.011457 -0.053961 0.000597 0.000447 3 H 0.006112 -0.002658 0.000006 -0.000009 4 H 0.006187 -0.001005 0.000040 0.000059 5 C -0.718545 0.096881 -0.007765 0.005193 6 C 0.285857 -0.038640 0.000668 -0.014392 7 H 0.008185 -0.006349 0.004541 -0.001835 8 H -0.009610 0.018945 -0.000642 -0.001331 9 C -0.019360 0.002442 0.072351 0.015623 10 H 0.032059 -0.024965 -0.006254 -0.021930 11 H 0.002944 0.002420 -0.035993 -0.025622 12 C 0.011270 -0.000079 -0.055956 -0.038650 13 H -0.001405 -0.000384 -0.072234 0.031328 14 H 0.000734 0.000098 0.046754 -0.000011 15 C 0.057609 0.019230 0.001329 0.000489 16 H -0.001470 -0.002289 0.000138 0.000077 17 H 0.005581 0.013871 0.001029 0.000708 18 H -0.006981 0.002847 -0.000092 -0.000013 19 O 9.115113 0.099825 -0.000187 -0.000670 20 H 0.099825 0.719663 0.000481 0.000536 21 O -0.000187 0.000481 8.510653 -0.234766 22 O -0.000670 0.000536 -0.234766 8.613344 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000185 0.000770 -0.000121 0.000181 -0.000792 0.000741 2 C 0.000770 0.010739 -0.000445 0.000698 -0.005947 0.001653 3 H -0.000121 -0.000445 0.000223 0.000155 -0.000562 0.000838 4 H 0.000181 0.000698 0.000155 0.000041 -0.000807 0.000445 5 C -0.000792 -0.005947 -0.000562 -0.000807 0.012334 -0.009020 6 C 0.000741 0.001653 0.000838 0.000445 -0.009020 0.033470 7 H 0.000425 0.009014 -0.000500 -0.000303 -0.000270 0.015414 8 H -0.001017 -0.012571 0.000105 0.000197 0.007343 -0.027442 9 C -0.000076 0.001861 -0.000055 -0.000363 0.009081 0.007048 10 H -0.000119 -0.001686 0.000004 0.000022 -0.003515 -0.002010 11 H -0.000253 -0.003178 -0.000084 -0.000063 -0.007350 -0.025426 12 C 0.000087 -0.000364 0.000154 -0.000094 0.002000 -0.000107 13 H 0.000061 0.000434 -0.000014 0.000014 0.000572 0.000757 14 H -0.000050 -0.000360 -0.000026 -0.000009 -0.000986 -0.004020 15 C -0.000011 0.000071 0.000230 0.000020 -0.001116 0.004457 16 H -0.000047 -0.000912 0.000103 -0.000007 -0.000646 -0.000804 17 H 0.000142 0.002610 -0.000012 0.000026 -0.000645 0.004411 18 H -0.000065 -0.000873 -0.000036 -0.000157 0.000958 -0.001799 19 O -0.000028 -0.000863 0.000043 -0.000038 -0.000969 0.001314 20 H -0.000045 -0.000695 -0.000015 -0.000023 -0.001205 0.001363 21 O 0.000000 -0.000076 0.000017 -0.000019 -0.000134 -0.001791 22 O 0.000015 0.000154 0.000001 0.000006 0.000743 0.000558 7 8 9 10 11 12 1 H 0.000425 -0.001017 -0.000076 -0.000119 -0.000253 0.000087 2 C 0.009014 -0.012571 0.001861 -0.001686 -0.003178 -0.000364 3 H -0.000500 0.000105 -0.000055 0.000004 -0.000084 0.000154 4 H -0.000303 0.000197 -0.000363 0.000022 -0.000063 -0.000094 5 C -0.000270 0.007343 0.009081 -0.003515 -0.007350 0.002000 6 C 0.015414 -0.027442 0.007048 -0.002010 -0.025426 -0.000107 7 H 0.056214 -0.036748 -0.006146 -0.003132 -0.018316 -0.009190 8 H -0.036748 0.051682 -0.015446 0.005761 0.013085 0.014520 9 C -0.006146 -0.015446 0.092295 -0.010764 -0.064394 0.017432 10 H -0.003132 0.005761 -0.010764 0.008037 0.004023 0.002197 11 H -0.018316 0.013085 -0.064394 0.004023 0.076229 0.020152 12 C -0.009190 0.014520 0.017432 0.002197 0.020152 -0.080996 13 H 0.004407 -0.005713 0.004492 -0.001180 -0.009493 0.008140 14 H -0.005085 0.002959 -0.010874 0.000572 0.006200 0.017391 15 C -0.002130 0.001162 -0.002327 -0.000859 -0.000317 -0.000380 16 H -0.004059 0.001683 0.002274 0.000441 0.002286 0.000231 17 H 0.000565 -0.000923 -0.002530 -0.000459 -0.002833 -0.001333 18 H 0.001248 -0.000574 0.000148 -0.000348 -0.000325 0.000113 19 O -0.001033 0.001358 -0.001121 0.000727 0.000757 -0.000016 20 H -0.001390 0.002594 -0.003478 0.001189 0.002428 -0.000534 21 O -0.000644 0.000062 -0.016035 -0.001473 0.030432 -0.019153 22 O 0.000432 -0.000134 0.007000 0.005442 -0.015372 0.015890 13 14 15 16 17 18 1 H 0.000061 -0.000050 -0.000011 -0.000047 0.000142 -0.000065 2 C 0.000434 -0.000360 0.000071 -0.000912 0.002610 -0.000873 3 H -0.000014 -0.000026 0.000230 0.000103 -0.000012 -0.000036 4 H 0.000014 -0.000009 0.000020 -0.000007 0.000026 -0.000157 5 C 0.000572 -0.000986 -0.001116 -0.000646 -0.000645 0.000958 6 C 0.000757 -0.004020 0.004457 -0.000804 0.004411 -0.001799 7 H 0.004407 -0.005085 -0.002130 -0.004059 0.000565 0.001248 8 H -0.005713 0.002959 0.001162 0.001683 -0.000923 -0.000574 9 C 0.004492 -0.010874 -0.002327 0.002274 -0.002530 0.000148 10 H -0.001180 0.000572 -0.000859 0.000441 -0.000459 -0.000348 11 H -0.009493 0.006200 -0.000317 0.002286 -0.002833 -0.000325 12 C 0.008140 0.017391 -0.000380 0.000231 -0.001333 0.000113 13 H 0.000534 -0.002483 -0.000108 -0.000063 0.000107 -0.000003 14 H -0.002483 0.003766 0.000169 0.000068 0.000036 0.000013 15 C -0.000108 0.000169 0.002342 -0.000839 0.000450 0.000348 16 H -0.000063 0.000068 -0.000839 0.004007 -0.002413 -0.001873 17 H 0.000107 0.000036 0.000450 -0.002413 0.003916 0.001261 18 H -0.000003 0.000013 0.000348 -0.001873 0.001261 0.002404 19 O -0.000004 0.000000 -0.000352 0.000429 -0.001039 -0.000339 20 H -0.000061 0.000035 -0.000609 0.000276 -0.001077 -0.000123 21 O 0.005307 -0.005624 0.000141 0.000030 -0.000423 0.000057 22 O -0.010061 0.002411 -0.000217 -0.000038 0.000160 -0.000022 19 20 21 22 1 H -0.000028 -0.000045 0.000000 0.000015 2 C -0.000863 -0.000695 -0.000076 0.000154 3 H 0.000043 -0.000015 0.000017 0.000001 4 H -0.000038 -0.000023 -0.000019 0.000006 5 C -0.000969 -0.001205 -0.000134 0.000743 6 C 0.001314 0.001363 -0.001791 0.000558 7 H -0.001033 -0.001390 -0.000644 0.000432 8 H 0.001358 0.002594 0.000062 -0.000134 9 C -0.001121 -0.003478 -0.016035 0.007000 10 H 0.000727 0.001189 -0.001473 0.005442 11 H 0.000757 0.002428 0.030432 -0.015372 12 C -0.000016 -0.000534 -0.019153 0.015890 13 H -0.000004 -0.000061 0.005307 -0.010061 14 H 0.000000 0.000035 -0.005624 0.002411 15 C -0.000352 -0.000609 0.000141 -0.000217 16 H 0.000429 0.000276 0.000030 -0.000038 17 H -0.001039 -0.001077 -0.000423 0.000160 18 H -0.000339 -0.000123 0.000057 -0.000022 19 O 0.000756 0.000562 -0.000012 0.000045 20 H 0.000562 0.001111 0.000007 -0.000311 21 O -0.000012 0.000007 0.439552 -0.147568 22 O 0.000045 -0.000311 -0.147568 0.853023 Mulliken charges and spin densities: 1 2 1 H 0.239322 -0.000015 2 C -1.400539 0.000033 3 H 0.295621 0.000006 4 H 0.256924 -0.000080 5 C 2.208748 -0.000931 6 C -0.803146 0.000052 7 H 0.302409 -0.001225 8 H 0.335560 0.001943 9 C -0.291733 0.008024 10 H 0.273527 0.002870 11 H 0.176764 0.008188 12 C -0.281716 -0.013861 13 H 0.298648 -0.004358 14 H 0.245423 0.004103 15 C -1.366877 0.000126 16 H 0.291807 0.000127 17 H 0.318395 -0.000006 18 H 0.194936 0.000014 19 O -0.899465 0.000177 20 H 0.158716 0.000000 21 O -0.224727 0.282656 22 O -0.328596 0.712159 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.608673 -0.000057 5 C 2.208748 -0.000931 6 C -0.165177 0.000770 9 C 0.158558 0.019081 12 C 0.262355 -0.014115 15 C -0.561739 0.000261 19 O -0.740749 0.000177 21 O -0.224727 0.282656 22 O -0.328596 0.712159 Electronic spatial extent (au): = 1887.5761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8163 Y= 1.8533 Z= 1.4923 Tot= 2.9934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.8232 YY= -53.5373 ZZ= -57.7782 XY= 2.6391 XZ= -3.1109 YZ= -1.7498 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4437 YY= 6.8423 ZZ= 2.6013 XY= 2.6391 XZ= -3.1109 YZ= -1.7498 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.4800 YYY= -9.8452 ZZZ= -1.2260 XYY= 8.2600 XXY= 18.2503 XXZ= 4.6451 XZZ= 9.9390 YZZ= 2.6230 YYZ= 0.6337 XYZ= 2.1385 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2033.5141 YYYY= -263.8789 ZZZZ= -252.1247 XXXY= 44.3365 XXXZ= -11.2614 YYYX= 7.8570 YYYZ= 13.3783 ZZZX= 0.9129 ZZZY= 1.1017 XXYY= -363.4049 XXZZ= -358.8914 YYZZ= -86.5878 XXYZ= -12.7579 YYXZ= -2.0296 ZZXY= -5.2741 N-N= 4.764902782986D+02 E-N=-2.032722805843D+03 KE= 4.590194131700D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00231 0.00082 0.00077 2 C(13) 0.00004 0.04246 0.01515 0.01416 3 H(1) 0.00000 -0.01092 -0.00390 -0.00364 4 H(1) 0.00002 0.10556 0.03767 0.03521 5 C(13) 0.00047 0.52896 0.18875 0.17644 6 C(13) -0.00082 -0.91855 -0.32776 -0.30640 7 H(1) 0.00010 0.44131 0.15747 0.14720 8 H(1) 0.00000 0.01263 0.00451 0.00421 9 C(13) 0.00605 6.80657 2.42875 2.27043 10 H(1) -0.00011 -0.51092 -0.18231 -0.17042 11 H(1) -0.00018 -0.81502 -0.29082 -0.27186 12 C(13) -0.01054 -11.84910 -4.22806 -3.95244 13 H(1) 0.00280 12.49561 4.45874 4.16809 14 H(1) 0.00031 1.38468 0.49409 0.46188 15 C(13) 0.00000 -0.00422 -0.00150 -0.00141 16 H(1) 0.00000 0.00636 0.00227 0.00212 17 H(1) 0.00000 -0.00635 -0.00227 -0.00212 18 H(1) 0.00000 -0.01388 -0.00495 -0.00463 19 O(17) 0.00000 -0.00172 -0.00061 -0.00057 20 H(1) 0.00000 -0.01051 -0.00375 -0.00351 21 O(17) 0.04053 -24.56938 -8.76697 -8.19546 22 O(17) 0.03801 -23.04003 -8.22125 -7.68533 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000837 -0.000416 -0.000420 2 Atom 0.001119 -0.000510 -0.000610 3 Atom 0.000771 -0.000308 -0.000463 4 Atom 0.000727 -0.000347 -0.000380 5 Atom 0.002680 -0.001249 -0.001431 6 Atom 0.003612 -0.001755 -0.001857 7 Atom 0.001996 -0.000447 -0.001549 8 Atom 0.002431 -0.001060 -0.001371 9 Atom 0.018354 -0.002441 -0.015912 10 Atom 0.012867 -0.005890 -0.006977 11 Atom 0.006287 -0.005082 -0.001205 12 Atom 0.009695 0.000300 -0.009995 13 Atom 0.000994 0.003040 -0.004035 14 Atom 0.000214 0.006871 -0.007085 15 Atom 0.001439 -0.000792 -0.000646 16 Atom 0.001056 -0.000672 -0.000384 17 Atom 0.001630 -0.000973 -0.000656 18 Atom 0.000895 -0.000479 -0.000416 19 Atom 0.001704 -0.000863 -0.000841 20 Atom 0.002208 -0.000940 -0.001268 21 Atom -0.017335 0.249396 -0.232061 22 Atom -0.043287 0.465881 -0.422594 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000361 0.000317 -0.000096 2 Atom -0.000428 0.000139 -0.000037 3 Atom -0.000417 -0.000045 0.000029 4 Atom -0.000096 0.000053 -0.000006 5 Atom 0.000240 0.000006 0.000018 6 Atom -0.001905 0.000736 -0.000169 7 Atom -0.001907 -0.000478 0.000244 8 Atom -0.001694 0.001183 -0.000569 9 Atom 0.014203 0.002276 0.003317 10 Atom 0.001627 0.000972 0.001828 11 Atom 0.000365 -0.006028 -0.000812 12 Atom -0.011652 0.003314 0.000659 13 Atom -0.011654 0.007742 -0.006678 14 Atom -0.010888 -0.002786 0.002308 15 Atom 0.000068 -0.000640 -0.000011 16 Atom -0.000198 -0.000721 0.000090 17 Atom 0.000530 -0.001095 -0.000215 18 Atom 0.000153 -0.000346 -0.000040 19 Atom 0.000202 0.000539 -0.000041 20 Atom 0.001020 0.000415 0.000185 21 Atom 0.869535 -0.655375 -0.821027 22 Atom 1.720709 -1.262150 -1.492665 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.277 -0.099 -0.092 0.1309 0.8849 0.4471 1 H(1) Bbb -0.0005 -0.262 -0.094 -0.087 -0.3128 -0.3911 0.8656 Bcc 0.0010 0.539 0.192 0.180 0.9408 -0.2531 0.2256 Baa -0.0006 -0.083 -0.030 -0.028 0.0090 0.3410 0.9400 2 C(13) Bbb -0.0006 -0.082 -0.029 -0.028 0.2512 0.9091 -0.3322 Bcc 0.0012 0.166 0.059 0.055 0.9679 -0.2391 0.0774 Baa -0.0005 -0.252 -0.090 -0.084 -0.1280 -0.4763 0.8699 3 H(1) Bbb -0.0004 -0.236 -0.084 -0.079 0.2991 0.8177 0.4918 Bcc 0.0009 0.488 0.174 0.163 0.9456 -0.3232 -0.0378 Baa -0.0004 -0.204 -0.073 -0.068 -0.0439 0.0449 0.9980 4 H(1) Bbb -0.0004 -0.190 -0.068 -0.063 0.0902 0.9951 -0.0408 Bcc 0.0007 0.394 0.141 0.131 0.9950 -0.0882 0.0477 Baa -0.0014 -0.192 -0.069 -0.064 0.0048 -0.1052 0.9944 5 C(13) Bbb -0.0013 -0.169 -0.060 -0.056 -0.0606 0.9926 0.1052 Bcc 0.0027 0.362 0.129 0.121 0.9982 0.0608 0.0016 Baa -0.0024 -0.318 -0.114 -0.106 0.3164 0.9374 -0.1453 6 C(13) Bbb -0.0019 -0.260 -0.093 -0.087 -0.0699 0.1758 0.9819 Bcc 0.0043 0.579 0.206 0.193 0.9461 -0.3005 0.1211 Baa -0.0016 -0.860 -0.307 -0.287 0.1590 0.0539 0.9858 7 H(1) Bbb -0.0015 -0.794 -0.283 -0.265 0.4635 0.8776 -0.1227 Bcc 0.0031 1.654 0.590 0.552 0.8717 -0.4764 -0.1145 Baa -0.0018 -0.969 -0.346 -0.323 0.1264 0.7612 0.6361 8 H(1) Bbb -0.0017 -0.883 -0.315 -0.295 -0.4319 -0.5350 0.7261 Bcc 0.0035 1.853 0.661 0.618 0.8930 -0.3665 0.2612 Baa -0.0167 -2.245 -0.801 -0.749 0.0468 -0.2698 0.9618 9 C(13) Bbb -0.0091 -1.225 -0.437 -0.408 -0.4603 0.8487 0.2604 Bcc 0.0259 3.470 1.238 1.157 0.8866 0.4549 0.0844 Baa -0.0083 -4.451 -1.588 -1.485 0.0096 -0.6017 0.7987 10 H(1) Bbb -0.0047 -2.523 -0.900 -0.842 -0.1065 0.7936 0.5991 Bcc 0.0131 6.974 2.488 2.326 0.9943 0.0907 0.0565 Baa -0.0054 -2.901 -1.035 -0.968 0.2156 0.8553 0.4711 11 H(1) Bbb -0.0042 -2.260 -0.806 -0.754 0.4392 -0.5158 0.7355 Bcc 0.0097 5.161 1.842 1.722 0.8721 0.0484 -0.4869 Baa -0.0116 -1.558 -0.556 -0.520 -0.3427 -0.3826 0.8580 12 C(13) Bbb -0.0062 -0.826 -0.295 -0.275 0.4395 0.7419 0.5064 Bcc 0.0178 2.384 0.851 0.795 0.8303 -0.5507 0.0860 Baa -0.0104 -5.537 -1.976 -1.847 0.7637 0.4189 -0.4912 13 H(1) Bbb -0.0080 -4.246 -1.515 -1.416 0.1504 0.6246 0.7663 Bcc 0.0183 9.783 3.491 3.263 -0.6278 0.6591 -0.4140 Baa -0.0086 -4.589 -1.637 -1.531 0.6604 0.3670 0.6551 14 H(1) Bbb -0.0069 -3.668 -1.309 -1.224 -0.4616 -0.4898 0.7396 Bcc 0.0155 8.257 2.946 2.754 -0.5923 0.7908 0.1541 Baa -0.0008 -0.111 -0.040 -0.037 0.2707 -0.2309 0.9346 15 C(13) Bbb -0.0008 -0.106 -0.038 -0.035 0.0362 0.9726 0.2298 Bcc 0.0016 0.218 0.078 0.073 0.9620 0.0284 -0.2716 Baa -0.0007 -0.373 -0.133 -0.124 -0.0744 0.9005 -0.4285 16 H(1) Bbb -0.0007 -0.362 -0.129 -0.121 0.3887 0.4218 0.8191 Bcc 0.0014 0.735 0.262 0.245 0.9184 -0.1056 -0.3814 Baa -0.0011 -0.585 -0.209 -0.195 0.3496 0.1218 0.9290 17 H(1) Bbb -0.0011 -0.575 -0.205 -0.192 -0.2108 0.9763 -0.0487 Bcc 0.0022 1.160 0.414 0.387 0.9129 0.1788 -0.3670 Baa -0.0005 -0.268 -0.096 -0.089 0.2038 0.2683 0.9415 18 H(1) Bbb -0.0005 -0.264 -0.094 -0.088 -0.1641 0.9575 -0.2373 Bcc 0.0010 0.532 0.190 0.178 0.9652 0.1061 -0.2391 Baa -0.0010 0.073 0.026 0.024 -0.2030 0.5381 0.8181 19 O(17) Bbb -0.0008 0.060 0.021 0.020 0.0483 0.8399 -0.5405 Bcc 0.0018 -0.132 -0.047 -0.044 0.9780 0.0702 0.1965 Baa -0.0014 -0.721 -0.257 -0.241 0.0358 -0.4810 0.8760 20 H(1) Bbb -0.0012 -0.646 -0.230 -0.215 -0.3044 0.8297 0.4680 Bcc 0.0026 1.367 0.488 0.456 0.9519 0.2833 0.1167 Baa -0.8470 61.289 21.869 20.444 0.0245 0.5867 0.8094 21 O(17) Bbb -0.7511 54.353 19.394 18.130 0.8289 -0.4646 0.3117 Bcc 1.5982 -115.641 -41.264 -38.574 0.5589 0.6633 -0.4977 Baa -1.5427 111.629 39.832 37.235 -0.3700 0.7372 0.5654 22 O(17) Bbb -1.5081 109.122 38.937 36.399 0.7353 -0.1395 0.6632 Bcc 3.0508 -220.751 -78.769 -73.635 0.5678 0.6612 -0.4904 --------------------------------------------------------------------------------- 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 -0.000018190 0.001030215 0.002919180 2 6 -0.001542651 0.000896069 0.000748088 3 1 -0.000657779 0.002543078 -0.001531872 4 1 -0.002792258 -0.001320380 0.000178924 5 6 -0.000837013 0.003535680 -0.002848665 6 6 0.000225249 0.001203029 0.000425375 7 1 -0.000147475 0.002641367 -0.001629793 8 1 0.000163798 0.001164061 0.002798948 9 6 0.000507633 -0.000955892 -0.000430623 10 1 0.000506148 -0.002553650 0.001425093 11 1 0.000279880 -0.001060008 -0.003012105 12 6 -0.003939562 0.004231131 0.001727035 13 1 0.000849729 0.000715584 0.002725366 14 1 0.000627626 0.002612692 -0.001778655 15 6 -0.000379549 -0.000815700 -0.001282916 16 1 -0.000246395 0.001884091 -0.002625245 17 1 0.001676271 -0.001990799 -0.001491292 18 1 -0.002646405 -0.001605285 -0.000628315 19 8 -0.005091068 -0.000755925 0.007954179 20 1 0.005202340 -0.006540779 -0.001895760 21 8 0.001699045 0.010135679 -0.014573999 22 8 0.006560625 -0.014994257 0.012827051 ------------------------------------------------------------------- Cartesian Forces: Max 0.014994257 RMS 0.004074037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020743316 RMS 0.003127982 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 0.00287 0.00290 0.00349 0.00454 Eigenvalues --- 0.00865 0.01142 0.03191 0.03709 0.04281 Eigenvalues --- 0.04708 0.04865 0.04960 0.05387 0.05403 Eigenvalues --- 0.05561 0.05563 0.05669 0.05682 0.06807 Eigenvalues --- 0.08094 0.08777 0.11714 0.12000 0.12530 Eigenvalues --- 0.13796 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16124 0.16371 Eigenvalues --- 0.21917 0.21991 0.22059 0.25000 0.27665 Eigenvalues --- 0.28860 0.28880 0.29286 0.30028 0.33847 Eigenvalues --- 0.33979 0.34098 0.34129 0.34132 0.34160 Eigenvalues --- 0.34272 0.34318 0.34319 0.34347 0.34372 Eigenvalues --- 0.34420 0.36656 0.39371 0.54128 0.60882 RFO step: Lambda=-2.70568277D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02993591 RMS(Int)= 0.00010305 Iteration 2 RMS(Cart)= 0.00015144 RMS(Int)= 0.00000769 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06795 -0.00306 0.00000 -0.00885 -0.00885 2.05910 R2 2.06874 -0.00301 0.00000 -0.00870 -0.00870 2.06004 R3 2.06707 -0.00306 0.00000 -0.00884 -0.00884 2.05823 R4 2.89410 -0.00632 0.00000 -0.02138 -0.02138 2.87272 R5 2.92876 -0.00790 0.00000 -0.02829 -0.02829 2.90047 R6 2.90297 -0.00671 0.00000 -0.02302 -0.02302 2.87995 R7 2.72418 -0.00948 0.00000 -0.02392 -0.02392 2.70025 R8 2.07589 -0.00310 0.00000 -0.00908 -0.00908 2.06682 R9 2.07365 -0.00303 0.00000 -0.00885 -0.00885 2.06481 R10 2.90254 -0.00711 0.00000 -0.02438 -0.02438 2.87816 R11 2.07164 -0.00295 0.00000 -0.00859 -0.00859 2.06306 R12 2.07108 -0.00318 0.00000 -0.00925 -0.00925 2.06183 R13 2.87909 -0.00637 0.00000 -0.02104 -0.02104 2.85805 R14 2.06626 -0.00289 0.00000 -0.00834 -0.00834 2.05792 R15 2.06797 -0.00317 0.00000 -0.00915 -0.00915 2.05881 R16 2.76368 -0.00968 0.00000 -0.02622 -0.02622 2.73746 R17 2.07061 -0.00316 0.00000 -0.00919 -0.00919 2.06143 R18 2.07113 -0.00289 0.00000 -0.00841 -0.00841 2.06272 R19 2.06749 -0.00311 0.00000 -0.00899 -0.00899 2.05850 R20 1.82615 -0.00850 0.00000 -0.01563 -0.01563 1.81052 R21 2.50249 -0.02074 0.00000 -0.03392 -0.03392 2.46857 A1 1.89646 0.00042 0.00000 0.00198 0.00197 1.89844 A2 1.88753 0.00051 0.00000 0.00414 0.00414 1.89167 A3 1.92529 -0.00042 0.00000 -0.00237 -0.00237 1.92292 A4 1.89664 0.00041 0.00000 0.00217 0.00217 1.89881 A5 1.93547 -0.00051 0.00000 -0.00365 -0.00366 1.93181 A6 1.92145 -0.00037 0.00000 -0.00197 -0.00197 1.91948 A7 1.90824 -0.00003 0.00000 -0.00076 -0.00077 1.90747 A8 1.92833 0.00020 0.00000 0.00104 0.00102 1.92935 A9 1.82649 0.00034 0.00000 0.00717 0.00717 1.83366 A10 1.96009 -0.00049 0.00000 -0.00681 -0.00681 1.95328 A11 1.91964 0.00007 0.00000 0.00017 0.00016 1.91980 A12 1.91642 -0.00002 0.00000 0.00018 0.00016 1.91659 A13 1.89100 0.00074 0.00000 0.00094 0.00092 1.89191 A14 1.86749 0.00088 0.00000 0.00412 0.00413 1.87162 A15 2.02019 -0.00279 0.00000 -0.01413 -0.01414 2.00605 A16 1.86576 -0.00029 0.00000 0.00440 0.00438 1.87014 A17 1.90795 0.00081 0.00000 0.00200 0.00196 1.90992 A18 1.90528 0.00079 0.00000 0.00402 0.00402 1.90930 A19 1.93160 0.00024 0.00000 -0.00047 -0.00047 1.93113 A20 1.93701 0.00024 0.00000 -0.00060 -0.00060 1.93641 A21 1.94139 -0.00152 0.00000 -0.00797 -0.00797 1.93342 A22 1.87996 -0.00010 0.00000 0.00338 0.00337 1.88333 A23 1.87832 0.00059 0.00000 0.00306 0.00305 1.88137 A24 1.89331 0.00062 0.00000 0.00312 0.00311 1.89642 A25 1.96148 -0.00035 0.00000 -0.00447 -0.00447 1.95701 A26 1.95925 -0.00016 0.00000 -0.00164 -0.00164 1.95761 A27 1.93926 -0.00086 0.00000 -0.00357 -0.00357 1.93569 A28 1.91969 0.00015 0.00000 0.00100 0.00098 1.92067 A29 1.87146 0.00063 0.00000 0.00349 0.00348 1.87494 A30 1.80453 0.00071 0.00000 0.00628 0.00627 1.81081 A31 1.94034 -0.00072 0.00000 -0.00456 -0.00457 1.93577 A32 1.94974 -0.00087 0.00000 -0.00560 -0.00561 1.94413 A33 1.91824 -0.00042 0.00000 -0.00215 -0.00215 1.91609 A34 1.87971 0.00076 0.00000 0.00393 0.00391 1.88362 A35 1.89153 0.00065 0.00000 0.00452 0.00452 1.89604 A36 1.88224 0.00069 0.00000 0.00452 0.00452 1.88676 A37 1.90887 -0.00193 0.00000 -0.01189 -0.01189 1.89698 A38 1.94745 -0.00357 0.00000 -0.01412 -0.01412 1.93333 D1 1.02585 0.00017 0.00000 0.00207 0.00207 1.02792 D2 -3.09161 -0.00034 0.00000 -0.00636 -0.00637 -3.09798 D3 -1.02986 -0.00007 0.00000 -0.00160 -0.00159 -1.03145 D4 -1.07602 0.00026 0.00000 0.00353 0.00354 -1.07248 D5 1.08971 -0.00025 0.00000 -0.00490 -0.00490 1.08481 D6 -3.13173 0.00001 0.00000 -0.00013 -0.00013 -3.13185 D7 3.10760 0.00031 0.00000 0.00447 0.00447 3.11207 D8 -1.00986 -0.00020 0.00000 -0.00396 -0.00397 -1.01383 D9 1.05189 0.00007 0.00000 0.00081 0.00081 1.05270 D10 1.03070 0.00003 0.00000 -0.01161 -0.01161 1.01909 D11 -0.97535 -0.00045 0.00000 -0.01928 -0.01928 -0.99463 D12 -3.10306 -0.00030 0.00000 -0.01827 -0.01826 -3.12132 D13 -1.11626 0.00013 0.00000 -0.00772 -0.00773 -1.12399 D14 -3.12231 -0.00034 0.00000 -0.01540 -0.01540 -3.13771 D15 1.03317 -0.00019 0.00000 -0.01439 -0.01438 1.01879 D16 3.02705 0.00045 0.00000 -0.00335 -0.00336 3.02369 D17 1.02100 -0.00002 0.00000 -0.01102 -0.01103 1.00997 D18 -1.10671 0.00013 0.00000 -0.01001 -0.01001 -1.11672 D19 -1.13391 0.00019 0.00000 0.00372 0.00373 -1.13019 D20 3.04891 0.00030 0.00000 0.00568 0.00567 3.05458 D21 0.96029 0.00027 0.00000 0.00503 0.00503 0.96532 D22 1.00170 -0.00005 0.00000 -0.00129 -0.00129 1.00041 D23 -1.09867 0.00006 0.00000 0.00066 0.00066 -1.09801 D24 3.09590 0.00002 0.00000 0.00002 0.00002 3.09592 D25 -3.13979 -0.00032 0.00000 -0.00565 -0.00564 3.13775 D26 1.04303 -0.00021 0.00000 -0.00370 -0.00370 1.03933 D27 -1.04559 -0.00025 0.00000 -0.00434 -0.00434 -1.04992 D28 -2.96475 -0.00006 0.00000 0.00056 0.00056 -2.96419 D29 1.27053 -0.00024 0.00000 -0.00253 -0.00254 1.26799 D30 -0.89490 0.00035 0.00000 0.00583 0.00583 -0.88907 D31 0.96242 0.00017 0.00000 0.00480 0.00479 0.96720 D32 -1.12392 -0.00001 0.00000 0.00126 0.00126 -1.12266 D33 3.04955 0.00008 0.00000 0.00312 0.00311 3.05267 D34 3.10290 -0.00022 0.00000 -0.00261 -0.00261 3.10029 D35 1.01656 -0.00040 0.00000 -0.00614 -0.00614 1.01042 D36 -1.09315 -0.00031 0.00000 -0.00428 -0.00428 -1.09743 D37 -1.14502 0.00034 0.00000 0.00608 0.00608 -1.13894 D38 3.05182 0.00016 0.00000 0.00255 0.00256 3.05438 D39 0.94212 0.00024 0.00000 0.00441 0.00441 0.94653 D40 -1.09208 0.00007 0.00000 0.00313 0.00314 -1.08894 D41 1.08283 -0.00013 0.00000 -0.00031 -0.00031 1.08252 D42 3.09400 0.00010 0.00000 0.00423 0.00422 3.09822 D43 1.02648 -0.00018 0.00000 -0.00031 -0.00032 1.02617 D44 -3.08180 -0.00038 0.00000 -0.00376 -0.00376 -3.08556 D45 -1.07063 -0.00014 0.00000 0.00078 0.00077 -1.06985 D46 3.05593 0.00033 0.00000 0.00690 0.00691 3.06284 D47 -1.05235 0.00013 0.00000 0.00346 0.00347 -1.04889 D48 0.95882 0.00037 0.00000 0.00800 0.00800 0.96681 D49 1.31891 -0.00031 0.00000 -0.01878 -0.01878 1.30013 D50 -0.83079 0.00024 0.00000 -0.01333 -0.01332 -0.84411 D51 -2.85913 -0.00052 0.00000 -0.01882 -0.01884 -2.87796 Item Value Threshold Converged? Maximum Force 0.020743 0.000450 NO RMS Force 0.003128 0.000300 NO Maximum Displacement 0.144585 0.001800 NO RMS Displacement 0.029893 0.001200 NO Predicted change in Energy=-1.367105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.822363 -1.157094 -1.504938 2 6 0 2.971908 -0.813874 -0.481643 3 1 0 3.072664 -1.682956 0.168682 4 1 0 3.895856 -0.238388 -0.443906 5 6 0 1.802212 0.052321 -0.042951 6 6 0 0.504039 -0.760484 -0.142421 7 1 0 0.603009 -1.647738 0.489396 8 1 0 0.417950 -1.108016 -1.174743 9 6 0 -0.759435 -0.002371 0.243056 10 1 0 -0.855963 0.910531 -0.347837 11 1 0 -0.738461 0.280580 1.296594 12 6 0 -1.989040 -0.846806 -0.006734 13 1 0 -2.108457 -1.096023 -1.060093 14 1 0 -1.992894 -1.755215 0.594713 15 6 0 2.031697 0.587531 1.365407 16 1 0 2.053428 -0.225645 2.092213 17 1 0 1.242630 1.281365 1.661104 18 1 0 2.982226 1.117895 1.407946 19 8 0 1.772860 1.135854 -0.974019 20 1 0 1.157550 1.797629 -0.655626 21 8 0 -3.188128 -0.150802 0.413037 22 8 0 -3.494519 0.795969 -0.433246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089631 0.000000 3 H 1.772056 1.090127 0.000000 4 H 1.766974 1.089168 1.771916 0.000000 5 C 2.154251 1.520176 2.161023 2.151423 0.000000 6 C 2.718157 2.491646 2.746920 3.444982 1.534862 7 H 3.023844 2.692569 2.490641 3.701373 2.147483 8 H 2.427476 2.662632 3.030322 3.658716 2.131553 9 C 4.149476 3.886728 4.185078 4.711619 2.578145 10 H 4.375390 4.200485 4.735723 4.889686 2.809871 11 H 4.753415 4.257558 4.433095 4.977506 2.881233 12 C 5.048811 4.983736 5.133299 5.932393 3.896580 13 H 4.951223 5.120969 5.357088 6.096475 4.200787 14 H 5.287058 5.166617 5.083955 6.169025 4.251663 15 C 3.450760 2.501905 2.769634 2.725957 1.524003 16 H 3.794516 2.795417 2.619650 3.134741 2.167787 17 H 4.297145 3.460028 3.789926 3.712185 2.174277 18 H 3.699462 2.702293 3.064102 2.470542 2.152436 19 O 2.577002 2.341280 3.307710 2.583926 1.428913 20 H 3.496186 3.184668 4.057291 3.418846 1.958841 21 O 6.388838 6.259885 6.450171 7.136165 5.015245 22 O 6.698207 6.663979 7.045230 7.462416 5.362901 6 7 8 9 10 6 C 0.000000 7 H 1.093712 0.000000 8 H 1.092648 1.759234 0.000000 9 C 1.523055 2.150388 2.149150 0.000000 10 H 2.164276 3.061747 2.526096 1.091724 0.000000 11 H 2.167576 2.483852 3.061534 1.091074 1.764879 12 C 2.498260 2.757962 2.688136 1.512413 2.118595 13 H 2.789238 3.171333 2.529036 2.171206 2.470285 14 H 2.787029 2.600261 3.059741 2.171991 3.047493 15 C 2.534646 2.793738 3.454189 3.065628 3.373146 16 H 2.771326 2.587487 3.758507 3.373638 3.963496 17 H 2.822652 3.218953 3.798851 2.768953 2.928729 18 H 3.474674 3.762065 4.266202 4.075781 4.225810 19 O 2.428490 3.355372 2.628883 3.031394 2.711749 20 H 2.689684 3.672757 3.042904 2.778932 2.221691 21 O 3.783165 4.076685 4.054763 2.439154 2.672891 22 O 4.300650 4.859290 4.413886 2.928381 2.642422 11 12 13 14 15 11 H 0.000000 12 C 2.129227 0.000000 13 H 3.053833 1.089006 0.000000 14 H 2.492127 1.089477 1.785013 0.000000 15 C 2.787962 4.484019 5.085104 4.720144 0.000000 16 H 2.946850 4.597061 5.293004 4.577643 1.090859 17 H 2.249258 4.213608 4.928151 4.563620 1.091544 18 H 3.815365 5.529453 6.075171 5.802407 1.089312 19 O 3.491978 4.361017 4.478092 5.000010 2.416728 20 H 3.115679 4.161145 4.382194 4.910330 2.512577 21 O 2.639626 1.448600 2.056512 2.008913 5.357118 22 O 3.294514 2.268720 2.427702 3.133706 5.815296 16 17 18 19 20 16 H 0.000000 17 H 1.764746 0.000000 18 H 1.770872 1.765504 0.000000 19 O 3.366628 2.691875 2.671450 0.000000 20 H 3.528010 2.375079 2.837218 0.958085 0.000000 21 O 5.504466 4.820829 6.377515 5.309501 4.880916 22 O 6.180725 5.202162 6.741057 5.305962 4.763877 21 22 21 O 0.000000 22 O 1.306310 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 -2.822774 1.150841 -1.495146 2 6 0 -2.966984 0.807717 -0.471055 3 1 0 -3.066653 1.676844 0.179377 4 1 0 -3.889530 0.230290 -0.428932 5 6 0 -1.793491 -0.055823 -0.037293 6 6 0 -0.497505 0.759690 -0.142926 7 1 0 -0.595510 1.646986 0.488982 8 1 0 -0.416801 1.106989 -1.175762 9 6 0 0.769296 0.004410 0.237156 10 1 0 0.865098 -0.908523 -0.353808 11 1 0 0.753665 -0.278161 1.290888 12 6 0 1.995971 0.851347 -0.018500 13 1 0 2.110117 1.100393 -1.072483 14 1 0 2.000607 1.760004 0.582568 15 6 0 -2.015499 -0.590951 1.372294 16 1 0 -2.035682 0.222469 2.098871 17 1 0 -1.223640 -1.282994 1.664707 18 1 0 -2.964700 -1.123311 1.419320 19 8 0 -1.766033 -1.139665 -0.968059 20 1 0 -1.147895 -1.800007 -0.652179 21 8 0 3.198409 0.158053 0.396142 22 8 0 3.502994 -0.788407 -0.451140 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5497151 0.6467643 0.6332477 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 481.4657284466 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 = 481.4512404702 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r047-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000328 -0.001207 -0.000364 Ang= 0.15 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) = -462.045350132 A.U. after 16 cycles NFock= 16 Conv=0.49D-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 0.000129300 -0.000125608 -0.000023474 2 6 0.000496991 -0.000154507 0.000246005 3 1 0.000158817 -0.000028909 -0.000110821 4 1 0.000230122 -0.000206679 -0.000110485 5 6 0.000617658 0.001014197 -0.002069029 6 6 -0.000144702 -0.000150625 0.000464295 7 1 -0.000140657 -0.000176924 -0.000206014 8 1 -0.000115657 -0.000164458 0.000030533 9 6 -0.000058955 -0.000949621 -0.000258071 10 1 -0.000160674 0.000006827 0.000098720 11 1 -0.000120462 -0.000068877 -0.000122398 12 6 -0.002582290 0.000935905 0.002280285 13 1 0.000128047 -0.000365235 -0.000119951 14 1 0.000757433 -0.000404923 -0.000183739 15 6 0.000429577 0.000122327 0.000827847 16 1 -0.000003293 0.000160949 0.000148503 17 1 0.000409752 0.000095466 0.000177434 18 1 -0.000037102 0.000033971 0.000212125 19 8 -0.000592707 -0.000342436 0.001294770 20 1 0.000385845 0.000393962 -0.000713440 21 8 0.000714099 0.002448840 -0.005150445 22 8 -0.000501142 -0.002073643 0.003287350 ------------------------------------------------------------------- Cartesian Forces: Max 0.005150445 RMS 0.001057838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004270537 RMS 0.000724227 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.28D-03 DEPred=-1.37D-03 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 5.0454D-01 3.0813D-01 Trust test= 9.39D-01 RLast= 1.03D-01 DXMaxT set to 3.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00287 0.00290 0.00349 0.00454 Eigenvalues --- 0.00864 0.01142 0.03275 0.03757 0.04324 Eigenvalues --- 0.04754 0.04889 0.04993 0.05392 0.05459 Eigenvalues --- 0.05594 0.05599 0.05688 0.05742 0.06720 Eigenvalues --- 0.08020 0.08636 0.11634 0.11940 0.12430 Eigenvalues --- 0.13778 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16090 0.16218 0.16372 Eigenvalues --- 0.21914 0.22036 0.22287 0.24765 0.28004 Eigenvalues --- 0.28863 0.29155 0.29798 0.32095 0.33873 Eigenvalues --- 0.34002 0.34105 0.34124 0.34135 0.34186 Eigenvalues --- 0.34274 0.34315 0.34337 0.34362 0.34403 Eigenvalues --- 0.35461 0.36804 0.39275 0.53261 0.56618 RFO step: Lambda=-2.16950493D-04 EMin= 2.30828652D-03 Quartic linear search produced a step of -0.06063. Iteration 1 RMS(Cart)= 0.01394823 RMS(Int)= 0.00010519 Iteration 2 RMS(Cart)= 0.00011696 RMS(Int)= 0.00000703 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05910 0.00004 0.00054 -0.00115 -0.00061 2.05849 R2 2.06004 -0.00003 0.00053 -0.00132 -0.00080 2.05925 R3 2.05823 0.00008 0.00054 -0.00105 -0.00051 2.05772 R4 2.87272 0.00108 0.00130 0.00037 0.00167 2.87438 R5 2.90047 0.00238 0.00172 0.00401 0.00572 2.90619 R6 2.87995 0.00153 0.00140 0.00165 0.00305 2.88300 R7 2.70025 -0.00034 0.00145 -0.00422 -0.00277 2.69748 R8 2.06682 0.00001 0.00055 -0.00127 -0.00072 2.06610 R9 2.06481 0.00003 0.00054 -0.00118 -0.00064 2.06416 R10 2.87816 0.00124 0.00148 0.00052 0.00199 2.88015 R11 2.06306 -0.00003 0.00052 -0.00132 -0.00080 2.06226 R12 2.06183 -0.00014 0.00056 -0.00171 -0.00115 2.06068 R13 2.85805 0.00088 0.00128 -0.00026 0.00101 2.85906 R14 2.05792 0.00019 0.00051 -0.00069 -0.00019 2.05774 R15 2.05881 0.00023 0.00055 -0.00067 -0.00012 2.05869 R16 2.73746 -0.00054 0.00159 -0.00513 -0.00354 2.73392 R17 2.06143 -0.00002 0.00056 -0.00138 -0.00082 2.06061 R18 2.06272 -0.00019 0.00051 -0.00172 -0.00121 2.06151 R19 2.05850 -0.00001 0.00054 -0.00131 -0.00076 2.05774 R20 1.81052 -0.00021 0.00095 -0.00260 -0.00165 1.80887 R21 2.46857 -0.00351 0.00206 -0.01025 -0.00819 2.46038 A1 1.89844 -0.00019 -0.00012 -0.00117 -0.00129 1.89715 A2 1.89167 -0.00025 -0.00025 -0.00066 -0.00091 1.89076 A3 1.92292 0.00013 0.00014 0.00035 0.00049 1.92341 A4 1.89881 -0.00027 -0.00013 -0.00109 -0.00123 1.89758 A5 1.93181 0.00016 0.00022 0.00031 0.00054 1.93235 A6 1.91948 0.00039 0.00012 0.00218 0.00230 1.92178 A7 1.90747 -0.00019 0.00005 -0.00214 -0.00209 1.90537 A8 1.92935 -0.00045 -0.00006 -0.00439 -0.00445 1.92490 A9 1.83366 0.00016 -0.00043 0.00074 0.00031 1.83397 A10 1.95328 0.00052 0.00041 0.00268 0.00309 1.95636 A11 1.91980 0.00000 -0.00001 0.00241 0.00240 1.92220 A12 1.91659 -0.00008 -0.00001 0.00057 0.00055 1.91713 A13 1.89191 -0.00047 -0.00006 0.00091 0.00084 1.89275 A14 1.87162 -0.00059 -0.00025 -0.00208 -0.00232 1.86929 A15 2.00605 0.00206 0.00086 0.00810 0.00895 2.01501 A16 1.87014 0.00019 -0.00027 -0.00324 -0.00351 1.86663 A17 1.90992 -0.00061 -0.00012 -0.00084 -0.00098 1.90894 A18 1.90930 -0.00068 -0.00024 -0.00358 -0.00383 1.90548 A19 1.93113 -0.00008 0.00003 0.00035 0.00038 1.93151 A20 1.93641 -0.00015 0.00004 -0.00003 0.00000 1.93642 A21 1.93342 0.00071 0.00048 0.00223 0.00271 1.93613 A22 1.88333 0.00009 -0.00020 -0.00031 -0.00051 1.88282 A23 1.88137 -0.00034 -0.00018 -0.00163 -0.00181 1.87956 A24 1.89642 -0.00026 -0.00019 -0.00074 -0.00093 1.89550 A25 1.95701 -0.00023 0.00027 -0.00292 -0.00267 1.95433 A26 1.95761 -0.00078 0.00010 -0.00544 -0.00537 1.95224 A27 1.93569 0.00125 0.00022 0.00648 0.00670 1.94239 A28 1.92067 0.00004 -0.00006 -0.00404 -0.00413 1.91654 A29 1.87494 -0.00041 -0.00021 0.00045 0.00024 1.87518 A30 1.81081 0.00019 -0.00038 0.00644 0.00607 1.81687 A31 1.93577 0.00020 0.00028 0.00080 0.00107 1.93684 A32 1.94413 0.00041 0.00034 0.00171 0.00205 1.94618 A33 1.91609 0.00015 0.00013 0.00022 0.00035 1.91644 A34 1.88362 -0.00025 -0.00024 -0.00020 -0.00044 1.88319 A35 1.89604 -0.00021 -0.00027 -0.00076 -0.00103 1.89501 A36 1.88676 -0.00035 -0.00027 -0.00190 -0.00218 1.88458 A37 1.89698 0.00158 0.00072 0.00750 0.00822 1.90519 A38 1.93333 0.00427 0.00086 0.01399 0.01485 1.94818 D1 1.02792 -0.00012 -0.00013 -0.00311 -0.00324 1.02468 D2 -3.09798 0.00011 0.00039 -0.00413 -0.00374 -3.10172 D3 -1.03145 -0.00011 0.00010 -0.00527 -0.00518 -1.03662 D4 -1.07248 -0.00007 -0.00021 -0.00208 -0.00230 -1.07478 D5 1.08481 0.00016 0.00030 -0.00310 -0.00280 1.08200 D6 -3.13185 -0.00006 0.00001 -0.00424 -0.00424 -3.13609 D7 3.11207 -0.00009 -0.00027 -0.00234 -0.00261 3.10946 D8 -1.01383 0.00014 0.00024 -0.00336 -0.00311 -1.01694 D9 1.05270 -0.00009 -0.00005 -0.00450 -0.00455 1.04816 D10 1.01909 -0.00033 0.00070 -0.00506 -0.00437 1.01473 D11 -0.99463 -0.00001 0.00117 -0.00066 0.00050 -0.99412 D12 -3.12132 -0.00005 0.00111 0.00017 0.00128 -3.12003 D13 -1.12399 0.00002 0.00047 0.00022 0.00069 -1.12330 D14 -3.13771 0.00034 0.00093 0.00462 0.00556 -3.13215 D15 1.01879 0.00030 0.00087 0.00545 0.00633 1.02512 D16 3.02369 -0.00024 0.00020 -0.00405 -0.00385 3.01984 D17 1.00997 0.00008 0.00067 0.00035 0.00102 1.01099 D18 -1.11672 0.00004 0.00061 0.00119 0.00180 -1.11492 D19 -1.13019 0.00002 -0.00023 -0.01580 -0.01602 -1.14621 D20 3.05458 -0.00008 -0.00034 -0.01723 -0.01758 3.03700 D21 0.96532 -0.00001 -0.00031 -0.01609 -0.01640 0.94893 D22 1.00041 -0.00018 0.00008 -0.01980 -0.01972 0.98069 D23 -1.09801 -0.00028 -0.00004 -0.02124 -0.02128 -1.11929 D24 3.09592 -0.00021 0.00000 -0.02010 -0.02010 3.07582 D25 3.13775 0.00012 0.00034 -0.01450 -0.01415 3.12360 D26 1.03933 0.00002 0.00022 -0.01593 -0.01571 1.02362 D27 -1.04992 0.00009 0.00026 -0.01479 -0.01453 -1.06445 D28 -2.96419 0.00017 -0.00003 0.00637 0.00634 -2.95785 D29 1.26799 0.00031 0.00015 0.00729 0.00744 1.27544 D30 -0.88907 -0.00030 -0.00035 0.00191 0.00155 -0.88752 D31 0.96720 -0.00013 -0.00029 -0.01316 -0.01346 0.95375 D32 -1.12266 -0.00009 -0.00008 -0.01299 -0.01307 -1.13573 D33 3.05267 -0.00014 -0.00019 -0.01353 -0.01372 3.03894 D34 3.10029 0.00025 0.00016 -0.00687 -0.00671 3.09358 D35 1.01042 0.00029 0.00037 -0.00669 -0.00632 1.00411 D36 -1.09743 0.00024 0.00026 -0.00723 -0.00698 -1.10441 D37 -1.13894 -0.00026 -0.00037 -0.01333 -0.01369 -1.15263 D38 3.05438 -0.00023 -0.00016 -0.01315 -0.01330 3.04109 D39 0.94653 -0.00028 -0.00027 -0.01369 -0.01395 0.93257 D40 -1.08894 0.00031 -0.00019 0.00796 0.00776 -1.08119 D41 1.08252 -0.00042 0.00002 -0.00387 -0.00384 1.07868 D42 3.09822 0.00013 -0.00026 0.00488 0.00463 3.10285 D43 1.02617 0.00043 0.00002 0.00869 0.00870 1.03487 D44 -3.08556 -0.00031 0.00023 -0.00313 -0.00289 -3.08845 D45 -1.06985 0.00025 -0.00005 0.00562 0.00557 -1.06428 D46 3.06284 0.00021 -0.00042 0.00706 0.00663 3.06947 D47 -1.04889 -0.00052 -0.00021 -0.00476 -0.00496 -1.05384 D48 0.96681 0.00003 -0.00048 0.00399 0.00350 0.97032 D49 1.30013 0.00006 0.00114 -0.01164 -0.01051 1.28962 D50 -0.84411 -0.00016 0.00081 -0.01233 -0.01153 -0.85564 D51 -2.87796 -0.00011 0.00114 -0.01099 -0.00983 -2.88779 Item Value Threshold Converged? Maximum Force 0.004271 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.059135 0.001800 NO RMS Displacement 0.013940 0.001200 NO Predicted change in Energy=-1.144460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.813817 -1.164063 -1.502135 2 6 0 2.969571 -0.814899 -0.482128 3 1 0 3.072078 -1.680642 0.171660 4 1 0 3.896098 -0.243561 -0.453424 5 6 0 1.803661 0.056980 -0.041560 6 6 0 0.501673 -0.756251 -0.134244 7 1 0 0.602558 -1.643835 0.496146 8 1 0 0.414216 -1.106196 -1.165276 9 6 0 -0.768153 -0.005558 0.249049 10 1 0 -0.864650 0.911330 -0.334851 11 1 0 -0.755085 0.269342 1.304216 12 6 0 -1.995621 -0.849850 -0.014603 13 1 0 -2.101972 -1.095831 -1.070019 14 1 0 -1.994735 -1.763266 0.579108 15 6 0 2.046309 0.593117 1.365985 16 1 0 2.053394 -0.216647 2.096232 17 1 0 1.273924 1.304491 1.661680 18 1 0 3.006958 1.104302 1.405535 19 8 0 1.775283 1.137805 -0.973555 20 1 0 1.169655 1.808675 -0.658276 21 8 0 -3.202296 -0.164676 0.394653 22 8 0 -3.513190 0.793498 -0.430202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089306 0.000000 3 H 1.770633 1.089706 0.000000 4 H 1.765913 1.088899 1.770576 0.000000 5 C 2.155142 1.521058 2.161868 2.153659 0.000000 6 C 2.717250 2.492987 2.748646 3.447730 1.537891 7 H 3.018771 2.692008 2.491019 3.702682 2.150476 8 H 2.423821 2.661088 3.030118 3.657099 2.132199 9 C 4.152022 3.893615 4.190378 4.722853 2.588937 10 H 4.381886 4.207471 4.740538 4.900260 2.817058 11 H 4.761020 4.270792 4.442105 4.998586 2.898861 12 C 5.044023 4.987277 5.138723 5.939065 3.906099 13 H 4.935216 5.113227 5.352995 6.089613 4.200080 14 H 5.273783 5.164296 5.083840 6.170699 4.257504 15 C 3.450052 2.500089 2.765609 2.726169 1.525617 16 H 3.797905 2.800933 2.623923 3.145954 2.169653 17 H 4.298227 3.458749 3.790058 3.707550 2.176680 18 H 3.692875 2.692211 3.046736 2.462323 2.153808 19 O 2.580028 2.341127 3.307089 2.583904 1.427446 20 H 3.500362 3.186513 4.059968 3.418644 1.962330 21 O 6.386721 6.267654 6.458765 7.149311 5.029814 22 O 6.709107 6.679509 7.060408 7.481549 5.381674 6 7 8 9 10 6 C 0.000000 7 H 1.093332 0.000000 8 H 1.092308 1.756374 0.000000 9 C 1.524110 2.150315 2.147024 0.000000 10 H 2.165158 3.061392 2.528936 1.091300 0.000000 11 H 2.168052 2.481212 3.059045 1.090467 1.763716 12 C 2.501909 2.764382 2.682736 1.512950 2.117406 13 H 2.787464 3.172958 2.518011 2.169726 2.469845 14 H 2.784780 2.601360 3.045925 2.168636 3.043991 15 C 2.541138 2.800891 3.458132 3.086609 3.386412 16 H 2.770204 2.588835 3.757078 3.379019 3.962004 17 H 2.840488 3.240652 3.813422 2.807460 2.951984 18 H 3.479803 3.763028 4.268217 4.101306 4.249180 19 O 2.431866 3.357503 2.631502 3.044849 2.725524 20 H 2.701787 3.684306 3.053557 2.805312 2.246826 21 O 3.788018 4.083519 4.049568 2.443680 2.674800 22 O 4.313751 4.872175 4.424217 2.938554 2.652875 11 12 13 14 15 11 H 0.000000 12 C 2.128568 0.000000 13 H 3.052015 1.088908 0.000000 14 H 2.488776 1.089414 1.782299 0.000000 15 C 2.820719 4.508367 5.098519 4.743601 0.000000 16 H 2.958213 4.609890 5.297657 4.591409 1.090426 17 H 2.305686 4.259229 4.961895 4.611640 1.090902 18 H 3.854917 5.555294 6.088523 5.824333 1.088908 19 O 3.513578 4.369219 4.475661 5.003999 2.417351 20 H 3.150483 4.183424 4.394227 4.929832 2.518678 21 O 2.646605 1.446727 2.055001 2.011894 5.391252 22 O 3.300014 2.275156 2.443455 3.140296 5.845894 16 17 18 19 20 16 H 0.000000 17 H 1.763596 0.000000 18 H 1.769535 1.763262 0.000000 19 O 3.366820 2.687677 2.679218 0.000000 20 H 3.531322 2.376398 2.851515 0.957211 0.000000 21 O 5.524522 4.878561 6.417711 5.323979 4.910878 22 O 6.195976 5.249147 6.780771 5.327451 4.797045 21 22 21 O 0.000000 22 O 1.301975 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 -2.811816 1.177945 -1.485580 2 6 0 -2.965083 0.819073 -0.468570 3 1 0 -3.065909 1.678544 0.193700 4 1 0 -3.891581 0.247539 -0.443035 5 6 0 -1.798160 -0.057036 -0.039219 6 6 0 -0.496340 0.756970 -0.127348 7 1 0 -0.595599 1.638503 0.511729 8 1 0 -0.411396 1.116732 -1.155206 9 6 0 0.774368 0.002582 0.245632 10 1 0 0.869352 -0.908698 -0.347227 11 1 0 0.763879 -0.282373 1.298157 12 6 0 2.001249 0.849283 -0.012978 13 1 0 2.105018 1.105318 -1.066257 14 1 0 2.001899 1.756992 0.589423 15 6 0 -2.037380 -0.606566 1.363741 16 1 0 -2.042600 0.196194 2.101696 17 1 0 -1.264325 -1.320773 1.650729 18 1 0 -2.997969 -1.118051 1.400780 19 8 0 -1.772166 -1.128920 -0.981551 20 1 0 -1.165815 -1.802802 -0.674182 21 8 0 3.208875 0.160167 0.386746 22 8 0 3.517659 -0.790110 -0.447979 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5486756 0.6428803 0.6293041 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.8597450133 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 480.8452697766 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r047-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004645 0.000629 0.000520 Ang= -0.54 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) = -462.045449036 A.U. after 14 cycles NFock= 14 Conv=0.72D-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 0.000056075 -0.000165452 -0.000280725 2 6 0.000054430 -0.000257229 -0.000052095 3 1 0.000061727 -0.000216672 0.000136369 4 1 0.000181998 0.000125998 -0.000018094 5 6 0.000031969 0.000639769 -0.000647803 6 6 -0.000111981 0.000028132 0.000055189 7 1 0.000086826 -0.000211458 0.000131160 8 1 0.000054117 -0.000148853 -0.000348727 9 6 0.000406443 0.000219175 -0.000118541 10 1 0.000100005 0.000379663 -0.000062888 11 1 0.000145013 0.000254103 0.000415754 12 6 -0.000805348 0.000481305 0.000197342 13 1 0.000078517 -0.000239232 -0.000483605 14 1 -0.000259121 -0.000146949 0.000139399 15 6 -0.000138778 -0.000168273 0.000235797 16 1 0.000007890 -0.000141021 0.000212024 17 1 -0.000407886 0.000187093 0.000111718 18 1 0.000218287 0.000180608 0.000058730 19 8 0.000102987 -0.000692353 0.000059463 20 1 -0.000338165 0.000477384 0.000128570 21 8 0.000183753 -0.000290459 -0.000040524 22 8 0.000291242 -0.000295279 0.000171488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805348 RMS 0.000274412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000810668 RMS 0.000230953 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.89D-05 DEPred=-1.14D-04 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 7.54D-02 DXNew= 5.1821D-01 2.2629D-01 Trust test= 8.64D-01 RLast= 7.54D-02 DXMaxT set to 3.08D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00289 0.00305 0.00348 0.00454 Eigenvalues --- 0.00846 0.01139 0.03245 0.03743 0.04309 Eigenvalues --- 0.04757 0.04873 0.04956 0.05298 0.05447 Eigenvalues --- 0.05587 0.05592 0.05673 0.05928 0.06790 Eigenvalues --- 0.08074 0.08746 0.11690 0.11958 0.12494 Eigenvalues --- 0.13932 0.15729 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16035 0.16145 0.16611 Eigenvalues --- 0.21663 0.21925 0.22899 0.26025 0.28495 Eigenvalues --- 0.28886 0.29438 0.30334 0.30666 0.33868 Eigenvalues --- 0.33998 0.34105 0.34130 0.34170 0.34219 Eigenvalues --- 0.34275 0.34317 0.34336 0.34361 0.34440 Eigenvalues --- 0.35567 0.37601 0.39365 0.53452 0.54849 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.13846887D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89458 0.10542 Iteration 1 RMS(Cart)= 0.00962886 RMS(Int)= 0.00002811 Iteration 2 RMS(Cart)= 0.00004661 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05849 0.00031 0.00006 0.00065 0.00072 2.05921 R2 2.05925 0.00026 0.00008 0.00049 0.00057 2.05982 R3 2.05772 0.00022 0.00005 0.00045 0.00050 2.05822 R4 2.87438 0.00063 -0.00018 0.00229 0.00211 2.87650 R5 2.90619 -0.00016 -0.00060 0.00081 0.00021 2.90640 R6 2.88300 0.00054 -0.00032 0.00236 0.00204 2.88504 R7 2.69748 -0.00028 0.00029 -0.00128 -0.00098 2.69650 R8 2.06610 0.00026 0.00008 0.00050 0.00058 2.06667 R9 2.06416 0.00037 0.00007 0.00082 0.00089 2.06505 R10 2.88015 0.00012 -0.00021 0.00083 0.00062 2.88077 R11 2.06226 0.00034 0.00008 0.00071 0.00079 2.06305 R12 2.06068 0.00047 0.00012 0.00095 0.00107 2.06175 R13 2.85906 0.00069 -0.00011 0.00227 0.00216 2.86122 R14 2.05774 0.00051 0.00002 0.00128 0.00130 2.05904 R15 2.05869 0.00020 0.00001 0.00049 0.00050 2.05919 R16 2.73392 -0.00064 0.00037 -0.00236 -0.00198 2.73193 R17 2.06061 0.00025 0.00009 0.00045 0.00054 2.06114 R18 2.06151 0.00044 0.00013 0.00086 0.00099 2.06250 R19 2.05774 0.00028 0.00008 0.00054 0.00062 2.05836 R20 1.80887 0.00059 0.00017 0.00058 0.00075 1.80962 R21 2.46038 -0.00040 0.00086 -0.00248 -0.00162 2.45876 A1 1.89715 -0.00009 0.00014 -0.00064 -0.00050 1.89665 A2 1.89076 -0.00006 0.00010 -0.00059 -0.00049 1.89026 A3 1.92341 0.00017 -0.00005 0.00112 0.00106 1.92448 A4 1.89758 -0.00001 0.00013 -0.00049 -0.00036 1.89722 A5 1.93235 0.00004 -0.00006 0.00034 0.00028 1.93263 A6 1.92178 -0.00004 -0.00024 0.00021 -0.00003 1.92174 A7 1.90537 0.00013 0.00022 0.00021 0.00043 1.90580 A8 1.92490 0.00022 0.00047 0.00085 0.00132 1.92623 A9 1.83397 -0.00003 -0.00003 0.00161 0.00157 1.83554 A10 1.95636 -0.00041 -0.00033 -0.00271 -0.00303 1.95333 A11 1.92220 -0.00001 -0.00025 -0.00048 -0.00073 1.92146 A12 1.91713 0.00012 -0.00006 0.00080 0.00074 1.91787 A13 1.89275 0.00020 -0.00009 -0.00015 -0.00024 1.89251 A14 1.86929 0.00021 0.00025 0.00055 0.00080 1.87009 A15 2.01501 -0.00081 -0.00094 -0.00146 -0.00241 2.01260 A16 1.86663 -0.00013 0.00037 -0.00038 -0.00001 1.86662 A17 1.90894 0.00024 0.00010 0.00009 0.00019 1.90913 A18 1.90548 0.00033 0.00040 0.00141 0.00182 1.90729 A19 1.93151 -0.00002 -0.00004 -0.00017 -0.00021 1.93129 A20 1.93642 -0.00004 0.00000 -0.00082 -0.00082 1.93560 A21 1.93613 -0.00011 -0.00029 0.00047 0.00018 1.93631 A22 1.88282 -0.00009 0.00005 -0.00136 -0.00130 1.88152 A23 1.87956 0.00015 0.00019 0.00115 0.00134 1.88090 A24 1.89550 0.00012 0.00010 0.00075 0.00085 1.89634 A25 1.95433 -0.00013 0.00028 -0.00089 -0.00060 1.95373 A26 1.95224 0.00021 0.00057 -0.00019 0.00038 1.95262 A27 1.94239 0.00013 -0.00071 0.00213 0.00142 1.94381 A28 1.91654 -0.00005 0.00044 -0.00153 -0.00109 1.91545 A29 1.87518 0.00012 -0.00003 0.00153 0.00151 1.87669 A30 1.81687 -0.00028 -0.00064 -0.00100 -0.00164 1.81524 A31 1.93684 0.00008 -0.00011 0.00066 0.00054 1.93738 A32 1.94618 -0.00013 -0.00022 -0.00045 -0.00067 1.94551 A33 1.91644 0.00011 -0.00004 0.00094 0.00090 1.91734 A34 1.88319 -0.00003 0.00005 -0.00076 -0.00071 1.88247 A35 1.89501 -0.00005 0.00011 -0.00016 -0.00006 1.89495 A36 1.88458 0.00002 0.00023 -0.00027 -0.00004 1.88454 A37 1.90519 0.00017 -0.00087 0.00288 0.00201 1.90720 A38 1.94818 -0.00050 -0.00157 0.00170 0.00013 1.94831 D1 1.02468 0.00011 0.00034 -0.00207 -0.00173 1.02296 D2 -3.10172 -0.00017 0.00039 -0.00476 -0.00437 -3.10608 D3 -1.03662 0.00007 0.00055 -0.00248 -0.00193 -1.03855 D4 -1.07478 0.00008 0.00024 -0.00222 -0.00198 -1.07676 D5 1.08200 -0.00020 0.00030 -0.00491 -0.00462 1.07738 D6 -3.13609 0.00004 0.00045 -0.00263 -0.00218 -3.13827 D7 3.10946 0.00010 0.00028 -0.00197 -0.00169 3.10777 D8 -1.01694 -0.00017 0.00033 -0.00466 -0.00433 -1.02127 D9 1.04816 0.00006 0.00048 -0.00237 -0.00189 1.04626 D10 1.01473 0.00004 0.00046 -0.01221 -0.01174 1.00298 D11 -0.99412 -0.00001 -0.00005 -0.01197 -0.01203 -1.00615 D12 -3.12003 -0.00006 -0.00014 -0.01325 -0.01338 -3.13341 D13 -1.12330 -0.00005 -0.00007 -0.01162 -0.01169 -1.13499 D14 -3.13215 -0.00011 -0.00059 -0.01139 -0.01197 3.13906 D15 1.02512 -0.00016 -0.00067 -0.01266 -0.01333 1.01179 D16 3.01984 0.00007 0.00041 -0.01043 -0.01002 3.00982 D17 1.01099 0.00002 -0.00011 -0.01019 -0.01030 1.00069 D18 -1.11492 -0.00003 -0.00019 -0.01147 -0.01166 -1.12658 D19 -1.14621 0.00003 0.00169 0.00726 0.00895 -1.13726 D20 3.03700 0.00010 0.00185 0.00809 0.00994 3.04694 D21 0.94893 0.00009 0.00173 0.00809 0.00982 0.95874 D22 0.98069 0.00007 0.00208 0.00627 0.00835 0.98904 D23 -1.11929 0.00014 0.00224 0.00709 0.00934 -1.10995 D24 3.07582 0.00013 0.00212 0.00710 0.00922 3.08504 D25 3.12360 -0.00013 0.00149 0.00436 0.00586 3.12946 D26 1.02362 -0.00005 0.00166 0.00519 0.00684 1.03046 D27 -1.06445 -0.00007 0.00153 0.00519 0.00672 -1.05773 D28 -2.95785 -0.00004 -0.00067 0.00170 0.00104 -2.95681 D29 1.27544 -0.00018 -0.00078 0.00081 0.00003 1.27546 D30 -0.88752 0.00026 -0.00016 0.00401 0.00385 -0.88367 D31 0.95375 -0.00003 0.00142 0.00079 0.00221 0.95596 D32 -1.13573 0.00012 0.00138 0.00314 0.00452 -1.13121 D33 3.03894 0.00007 0.00145 0.00243 0.00387 3.04282 D34 3.09358 -0.00017 0.00071 -0.00039 0.00032 3.09389 D35 1.00411 -0.00002 0.00067 0.00195 0.00262 1.00673 D36 -1.10441 -0.00007 0.00074 0.00124 0.00198 -1.10243 D37 -1.15263 0.00000 0.00144 0.00000 0.00145 -1.15118 D38 3.04109 0.00014 0.00140 0.00235 0.00375 3.04484 D39 0.93257 0.00009 0.00147 0.00164 0.00311 0.93568 D40 -1.08119 0.00004 -0.00082 0.00236 0.00154 -1.07965 D41 1.07868 0.00003 0.00040 -0.00046 -0.00006 1.07862 D42 3.10285 -0.00011 -0.00049 -0.00047 -0.00096 3.10189 D43 1.03487 0.00004 -0.00092 0.00316 0.00225 1.03712 D44 -3.08845 0.00003 0.00030 0.00035 0.00065 -3.08780 D45 -1.06428 -0.00010 -0.00059 0.00034 -0.00025 -1.06453 D46 3.06947 0.00008 -0.00070 0.00258 0.00188 3.07135 D47 -1.05384 0.00007 0.00052 -0.00024 0.00028 -1.05357 D48 0.97032 -0.00007 -0.00037 -0.00025 -0.00062 0.96970 D49 1.28962 -0.00010 0.00111 -0.00697 -0.00586 1.28376 D50 -0.85564 -0.00009 0.00122 -0.00823 -0.00701 -0.86265 D51 -2.88779 0.00005 0.00104 -0.00668 -0.00565 -2.89344 Item Value Threshold Converged? Maximum Force 0.000811 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.040175 0.001800 NO RMS Displacement 0.009633 0.001200 NO Predicted change in Energy=-1.464155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.823688 -1.172436 -1.496918 2 6 0 2.973737 -0.817957 -0.477484 3 1 0 3.073935 -1.680928 0.180815 4 1 0 3.900172 -0.246055 -0.447069 5 6 0 1.804723 0.056176 -0.045833 6 6 0 0.502666 -0.756634 -0.142961 7 1 0 0.604423 -1.648601 0.481603 8 1 0 0.413496 -1.099947 -1.176571 9 6 0 -0.764970 -0.006203 0.249300 10 1 0 -0.861936 0.914617 -0.329091 11 1 0 -0.745998 0.264134 1.306139 12 6 0 -1.995559 -0.848394 -0.013092 13 1 0 -2.105478 -1.090492 -1.069749 14 1 0 -1.993577 -1.764894 0.576332 15 6 0 2.036339 0.595038 1.363701 16 1 0 2.046217 -0.214223 2.094895 17 1 0 1.255720 1.299946 1.655162 18 1 0 2.992492 1.114843 1.408574 19 8 0 1.780146 1.134683 -0.979821 20 1 0 1.173389 1.807553 -0.669807 21 8 0 -3.199727 -0.166250 0.404808 22 8 0 -3.510404 0.800289 -0.408942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089686 0.000000 3 H 1.770869 1.090007 0.000000 4 H 1.766121 1.089165 1.770810 0.000000 5 C 2.157179 1.522177 2.163284 2.154818 0.000000 6 C 2.719050 2.494365 2.751468 3.449090 1.538001 7 H 3.011050 2.687651 2.487973 3.700207 2.150622 8 H 2.432468 2.668909 3.042691 3.663088 2.133237 9 C 4.157865 3.894238 4.188864 4.722924 2.587338 10 H 4.393567 4.211439 4.742145 4.902933 2.815711 11 H 4.760622 4.264817 4.431875 4.992087 2.894349 12 C 5.052908 4.991040 5.141058 5.942288 3.906592 13 H 4.948319 5.120887 5.360862 6.096609 4.201538 14 H 5.277823 5.165406 5.083616 6.171750 4.257988 15 C 3.453552 2.503045 2.766920 2.731336 1.526698 16 H 3.797862 2.800344 2.621285 3.146386 2.171210 17 H 4.301953 3.461975 3.790147 3.715187 2.177556 18 H 3.701624 2.700608 3.054564 2.473729 2.155660 19 O 2.584408 2.343033 3.308872 2.585492 1.426925 20 H 3.505415 3.189286 4.062651 3.420857 1.963479 21 O 6.396132 6.270153 6.457806 7.151268 5.029620 22 O 6.722801 6.683375 7.061003 7.484178 5.379231 6 7 8 9 10 6 C 0.000000 7 H 1.093637 0.000000 8 H 1.092778 1.756990 0.000000 9 C 1.524440 2.150970 2.148992 0.000000 10 H 2.165609 3.062274 2.530498 1.091718 0.000000 11 H 2.168184 2.482348 3.060881 1.091033 1.763674 12 C 2.503280 2.764952 2.687100 1.514095 2.119708 13 H 2.787976 3.172025 2.521256 2.170837 2.472940 14 H 2.786611 2.602326 3.051036 2.170119 3.046339 15 C 2.539528 2.803996 3.458262 3.074201 3.371598 16 H 2.772140 2.595943 3.762018 3.369313 3.950613 17 H 2.833700 3.239654 3.806250 2.786694 2.927491 18 H 3.479787 3.768125 4.270771 4.088909 4.232751 19 O 2.430920 3.356301 2.626788 3.047946 2.729923 20 H 2.702312 3.687068 3.047590 2.809218 2.248548 21 O 3.788974 4.083482 4.053139 2.444963 2.678087 22 O 4.312712 4.870517 4.426866 2.936174 2.652137 11 12 13 14 15 11 H 0.000000 12 C 2.130608 0.000000 13 H 3.054185 1.089595 0.000000 14 H 2.491189 1.089677 1.782393 0.000000 15 C 2.802537 4.498361 5.090908 4.735974 0.000000 16 H 2.940651 4.602362 5.293335 4.585907 1.090709 17 H 2.280702 4.239015 4.943378 4.595111 1.091425 18 H 3.835428 5.545817 6.082342 5.817765 1.089238 19 O 3.516372 4.372997 4.478568 5.007009 2.418459 20 H 3.157618 4.186593 4.394268 4.934056 2.519927 21 O 2.649229 1.445677 2.055705 2.009946 5.377307 22 O 3.297105 2.273677 2.446536 3.138741 5.826727 16 17 18 19 20 16 H 0.000000 17 H 1.763790 0.000000 18 H 1.769997 1.763928 0.000000 19 O 3.368118 2.691741 2.678545 0.000000 20 H 3.534542 2.381160 2.847569 0.957610 0.000000 21 O 5.511681 4.854290 6.402525 5.329987 4.916792 22 O 6.178549 5.217866 6.759435 5.331758 4.797973 21 22 21 O 0.000000 22 O 1.301117 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 -2.826639 1.197391 -1.461821 2 6 0 -2.970558 0.823641 -0.448404 3 1 0 -3.067693 1.673971 0.226592 4 1 0 -3.896335 0.250409 -0.423477 5 6 0 -1.798376 -0.057380 -0.039974 6 6 0 -0.497563 0.758321 -0.129208 7 1 0 -0.596473 1.638276 0.512616 8 1 0 -0.414594 1.121118 -1.156661 9 6 0 0.772912 0.001813 0.241607 10 1 0 0.867320 -0.907863 -0.354568 11 1 0 0.760213 -0.288393 1.293258 12 6 0 2.001288 0.849935 -0.011898 13 1 0 2.104958 1.111988 -1.064419 14 1 0 2.001930 1.755173 0.594684 15 6 0 -2.021477 -0.622901 1.360461 16 1 0 -2.027831 0.172440 2.106812 17 1 0 -1.238625 -1.332447 1.634133 18 1 0 -2.976931 -1.144344 1.400994 19 8 0 -1.778264 -1.118087 -0.994233 20 1 0 -1.169190 -1.796112 -0.700416 21 8 0 3.208388 0.161160 0.386199 22 8 0 3.515192 -0.789597 -0.447370 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5474441 0.6432877 0.6296246 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.8701042885 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 480.8556210382 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r047-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004420 -0.000758 -0.000214 Ang= -0.51 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) = -462.045461021 A.U. after 14 cycles NFock= 14 Conv=0.47D-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 -0.000029807 -0.000012173 -0.000061282 2 6 -0.000092104 0.000098661 0.000019926 3 1 -0.000031127 -0.000005674 0.000051593 4 1 0.000034988 0.000077837 -0.000000201 5 6 -0.000045043 0.000245292 -0.000059172 6 6 -0.000122673 -0.000149763 0.000076221 7 1 -0.000008105 -0.000045948 0.000048601 8 1 0.000048552 -0.000002275 -0.000048254 9 6 0.000004722 0.000013142 -0.000098727 10 1 -0.000006294 0.000089555 -0.000005200 11 1 -0.000013043 -0.000003616 0.000024985 12 6 -0.000057486 0.000161553 -0.000009693 13 1 0.000033129 -0.000038111 -0.000097295 14 1 -0.000033281 -0.000019076 0.000044305 15 6 0.000044220 -0.000039682 -0.000009450 16 1 -0.000009225 -0.000056582 0.000018892 17 1 0.000000828 0.000044507 -0.000035983 18 1 0.000087541 0.000007120 -0.000017518 19 8 0.000166019 -0.000272462 -0.000040452 20 1 -0.000095692 0.000049694 0.000134807 21 8 0.000141384 -0.000538608 0.000432320 22 8 -0.000017503 0.000396608 -0.000368422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538608 RMS 0.000132486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529114 RMS 0.000079138 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.20D-05 DEPred=-1.46D-05 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 4.78D-02 DXNew= 5.1821D-01 1.4333D-01 Trust test= 8.19D-01 RLast= 4.78D-02 DXMaxT set to 3.08D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00248 0.00287 0.00343 0.00352 0.00454 Eigenvalues --- 0.00798 0.01135 0.03302 0.03736 0.04315 Eigenvalues --- 0.04766 0.04849 0.04918 0.05357 0.05449 Eigenvalues --- 0.05579 0.05588 0.05668 0.06224 0.06779 Eigenvalues --- 0.08093 0.08705 0.11696 0.11960 0.12457 Eigenvalues --- 0.13772 0.15904 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16127 0.16386 0.16922 Eigenvalues --- 0.21515 0.22076 0.23064 0.26170 0.28164 Eigenvalues --- 0.28736 0.29605 0.30002 0.30664 0.33743 Eigenvalues --- 0.33941 0.34033 0.34128 0.34136 0.34197 Eigenvalues --- 0.34264 0.34317 0.34324 0.34354 0.34376 Eigenvalues --- 0.34519 0.37127 0.39287 0.53873 0.57156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.34109042D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81771 0.15957 0.02273 Iteration 1 RMS(Cart)= 0.00490553 RMS(Int)= 0.00000733 Iteration 2 RMS(Cart)= 0.00001631 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05921 0.00007 -0.00012 0.00038 0.00026 2.05947 R2 2.05982 0.00003 -0.00009 0.00025 0.00016 2.05998 R3 2.05822 0.00007 -0.00008 0.00032 0.00024 2.05846 R4 2.87650 -0.00018 -0.00042 0.00020 -0.00022 2.87627 R5 2.90640 0.00010 -0.00017 0.00044 0.00027 2.90667 R6 2.88504 -0.00004 -0.00044 0.00060 0.00016 2.88520 R7 2.69650 -0.00023 0.00024 -0.00084 -0.00059 2.69590 R8 2.06667 0.00006 -0.00009 0.00033 0.00024 2.06691 R9 2.06505 0.00004 -0.00015 0.00038 0.00023 2.06528 R10 2.88077 -0.00003 -0.00016 0.00014 -0.00002 2.88076 R11 2.06305 0.00008 -0.00013 0.00043 0.00030 2.06335 R12 2.06175 0.00002 -0.00017 0.00038 0.00021 2.06197 R13 2.86122 -0.00003 -0.00042 0.00062 0.00021 2.86143 R14 2.05904 0.00010 -0.00023 0.00065 0.00042 2.05946 R15 2.05919 0.00004 -0.00009 0.00025 0.00016 2.05936 R16 2.73193 -0.00015 0.00044 -0.00103 -0.00059 2.73135 R17 2.06114 0.00005 -0.00008 0.00029 0.00021 2.06135 R18 2.06250 0.00002 -0.00015 0.00034 0.00019 2.06269 R19 2.05836 0.00008 -0.00010 0.00038 0.00028 2.05864 R20 1.80962 0.00014 -0.00010 0.00043 0.00033 1.80995 R21 2.45876 0.00053 0.00048 0.00005 0.00053 2.45929 A1 1.89665 0.00004 0.00012 0.00004 0.00017 1.89681 A2 1.89026 0.00003 0.00011 -0.00003 0.00008 1.89034 A3 1.92448 -0.00001 -0.00021 0.00030 0.00010 1.92457 A4 1.89722 0.00005 0.00009 0.00011 0.00020 1.89742 A5 1.93263 -0.00006 -0.00006 -0.00018 -0.00024 1.93239 A6 1.92174 -0.00005 -0.00005 -0.00024 -0.00029 1.92146 A7 1.90580 -0.00002 -0.00003 -0.00009 -0.00012 1.90568 A8 1.92623 -0.00007 -0.00014 -0.00013 -0.00027 1.92595 A9 1.83554 0.00000 -0.00029 0.00001 -0.00029 1.83525 A10 1.95333 0.00011 0.00048 -0.00004 0.00044 1.95377 A11 1.92146 -0.00003 0.00008 -0.00015 -0.00007 1.92139 A12 1.91787 0.00001 -0.00015 0.00042 0.00027 1.91814 A13 1.89251 0.00003 0.00002 0.00055 0.00058 1.89309 A14 1.87009 -0.00006 -0.00009 -0.00065 -0.00075 1.86934 A15 2.01260 0.00000 0.00024 -0.00066 -0.00043 2.01217 A16 1.86662 0.00001 0.00008 0.00003 0.00011 1.86673 A17 1.90913 0.00001 -0.00001 0.00056 0.00055 1.90967 A18 1.90729 0.00001 -0.00024 0.00020 -0.00005 1.90724 A19 1.93129 0.00004 0.00003 0.00016 0.00019 1.93148 A20 1.93560 0.00003 0.00015 -0.00016 -0.00001 1.93559 A21 1.93631 -0.00011 -0.00010 -0.00031 -0.00041 1.93591 A22 1.88152 -0.00003 0.00025 -0.00049 -0.00025 1.88127 A23 1.88090 0.00003 -0.00020 0.00050 0.00029 1.88119 A24 1.89634 0.00003 -0.00013 0.00033 0.00020 1.89654 A25 1.95373 -0.00004 0.00017 -0.00044 -0.00027 1.95346 A26 1.95262 0.00005 0.00005 0.00025 0.00030 1.95292 A27 1.94381 -0.00003 -0.00041 0.00044 0.00003 1.94384 A28 1.91545 0.00000 0.00029 -0.00036 -0.00007 1.91538 A29 1.87669 0.00006 -0.00028 0.00085 0.00057 1.87726 A30 1.81524 -0.00003 0.00016 -0.00073 -0.00057 1.81467 A31 1.93738 -0.00002 -0.00012 0.00011 -0.00002 1.93737 A32 1.94551 -0.00002 0.00008 -0.00026 -0.00018 1.94533 A33 1.91734 -0.00004 -0.00017 0.00005 -0.00012 1.91722 A34 1.88247 0.00004 0.00014 0.00007 0.00021 1.88268 A35 1.89495 0.00002 0.00003 0.00001 0.00004 1.89499 A36 1.88454 0.00002 0.00006 0.00003 0.00008 1.88462 A37 1.90720 -0.00018 -0.00055 -0.00015 -0.00070 1.90650 A38 1.94831 -0.00026 -0.00036 -0.00058 -0.00095 1.94737 D1 1.02296 -0.00004 0.00039 -0.00227 -0.00188 1.02108 D2 -3.10608 0.00003 0.00088 -0.00247 -0.00159 -3.10768 D3 -1.03855 0.00000 0.00047 -0.00205 -0.00158 -1.04013 D4 -1.07676 -0.00005 0.00041 -0.00241 -0.00200 -1.07876 D5 1.07738 0.00003 0.00091 -0.00261 -0.00171 1.07568 D6 -3.13827 -0.00001 0.00049 -0.00219 -0.00169 -3.13996 D7 3.10777 -0.00004 0.00037 -0.00227 -0.00190 3.10587 D8 -1.02127 0.00003 0.00086 -0.00248 -0.00162 -1.02289 D9 1.04626 0.00000 0.00045 -0.00205 -0.00160 1.04466 D10 1.00298 0.00001 0.00224 0.00452 0.00676 1.00975 D11 -1.00615 0.00001 0.00218 0.00455 0.00673 -0.99942 D12 -3.13341 0.00005 0.00241 0.00522 0.00763 -3.12579 D13 -1.13499 0.00004 0.00212 0.00478 0.00690 -1.12809 D14 3.13906 0.00005 0.00206 0.00481 0.00687 -3.13726 D15 1.01179 0.00008 0.00229 0.00548 0.00777 1.01956 D16 3.00982 -0.00002 0.00191 0.00439 0.00631 3.01613 D17 1.00069 -0.00001 0.00185 0.00442 0.00627 1.00696 D18 -1.12658 0.00002 0.00208 0.00509 0.00717 -1.11940 D19 -1.13726 -0.00002 -0.00127 -0.00244 -0.00370 -1.14096 D20 3.04694 -0.00004 -0.00141 -0.00242 -0.00383 3.04311 D21 0.95874 -0.00003 -0.00142 -0.00232 -0.00374 0.95501 D22 0.98904 -0.00002 -0.00107 -0.00268 -0.00375 0.98529 D23 -1.10995 -0.00004 -0.00122 -0.00266 -0.00388 -1.11383 D24 3.08504 -0.00003 -0.00122 -0.00256 -0.00379 3.08125 D25 3.12946 0.00002 -0.00075 -0.00261 -0.00335 3.12610 D26 1.03046 0.00000 -0.00089 -0.00259 -0.00348 1.02698 D27 -1.05773 0.00001 -0.00089 -0.00249 -0.00339 -1.06112 D28 -2.95681 0.00003 -0.00033 0.00124 0.00091 -2.95590 D29 1.27546 0.00006 -0.00017 0.00142 0.00125 1.27671 D30 -0.88367 -0.00006 -0.00074 0.00130 0.00056 -0.88311 D31 0.95596 -0.00005 -0.00010 -0.00470 -0.00479 0.95116 D32 -1.13121 -0.00006 -0.00053 -0.00407 -0.00460 -1.13581 D33 3.04282 -0.00006 -0.00039 -0.00417 -0.00457 3.03825 D34 3.09389 0.00000 0.00010 -0.00400 -0.00391 3.08999 D35 1.00673 -0.00001 -0.00033 -0.00338 -0.00372 1.00301 D36 -1.10243 0.00000 -0.00020 -0.00348 -0.00368 -1.10611 D37 -1.15118 0.00002 0.00005 -0.00354 -0.00349 -1.15467 D38 3.04484 0.00001 -0.00038 -0.00292 -0.00330 3.04154 D39 0.93568 0.00001 -0.00025 -0.00301 -0.00326 0.93242 D40 -1.07965 0.00000 -0.00046 0.00082 0.00037 -1.07928 D41 1.07862 0.00001 0.00010 0.00020 0.00030 1.07893 D42 3.10189 -0.00002 0.00007 -0.00027 -0.00020 3.10169 D43 1.03712 0.00001 -0.00061 0.00115 0.00054 1.03766 D44 -3.08780 0.00001 -0.00005 0.00053 0.00048 -3.08732 D45 -1.06453 -0.00001 -0.00008 0.00006 -0.00003 -1.06456 D46 3.07135 0.00001 -0.00049 0.00101 0.00051 3.07186 D47 -1.05357 0.00002 0.00006 0.00039 0.00045 -1.05312 D48 0.96970 -0.00001 0.00003 -0.00009 -0.00005 0.96965 D49 1.28376 -0.00005 0.00131 -0.00509 -0.00379 1.27997 D50 -0.86265 -0.00002 0.00154 -0.00539 -0.00385 -0.86651 D51 -2.89344 -0.00003 0.00125 -0.00501 -0.00376 -2.89720 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.017524 0.001800 NO RMS Displacement 0.004907 0.001200 NO Predicted change in Energy=-2.521781D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.818334 -1.171323 -1.499347 2 6 0 2.972217 -0.816011 -0.480627 3 1 0 3.076732 -1.678425 0.177874 4 1 0 3.897716 -0.242142 -0.454514 5 6 0 1.803689 0.056199 -0.044216 6 6 0 0.502281 -0.758328 -0.137831 7 1 0 0.604128 -1.647526 0.490877 8 1 0 0.414357 -1.106238 -1.170138 9 6 0 -0.765918 -0.006338 0.249557 10 1 0 -0.860666 0.913855 -0.330502 11 1 0 -0.749744 0.265785 1.306102 12 6 0 -1.996089 -0.848624 -0.015107 13 1 0 -2.102512 -1.092674 -1.071901 14 1 0 -1.996605 -1.764143 0.576002 15 6 0 2.039961 0.594118 1.364997 16 1 0 2.049828 -0.215494 2.095969 17 1 0 1.261535 1.300801 1.658394 18 1 0 2.997540 1.111797 1.407586 19 8 0 1.774729 1.134977 -0.977284 20 1 0 1.168635 1.807093 -0.663823 21 8 0 -3.201009 -0.165665 0.398194 22 8 0 -3.505643 0.802573 -0.416271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089824 0.000000 3 H 1.771156 1.090093 0.000000 4 H 1.766386 1.089292 1.771111 0.000000 5 C 2.157249 1.522059 2.163072 2.154600 0.000000 6 C 2.718160 2.494278 2.752099 3.449017 1.538143 7 H 3.015041 2.691298 2.492528 3.703592 2.151267 8 H 2.427287 2.665015 3.038549 3.659587 2.132887 9 C 4.154844 3.893892 4.191298 4.722373 2.587102 10 H 4.387392 4.207846 4.741462 4.898358 2.813596 11 H 4.760988 4.267983 4.437879 4.995662 2.896084 12 C 5.048344 4.990174 5.143863 5.941199 3.906132 13 H 4.940003 5.116544 5.360002 6.091577 4.199340 14 H 5.276567 5.167651 5.089657 6.174259 4.259173 15 C 3.453565 2.502777 2.765611 2.731521 1.526781 16 H 3.798751 2.801834 2.621791 3.149661 2.171357 17 H 4.301901 3.461610 3.789811 3.714096 2.177578 18 H 3.700677 2.698599 3.050213 2.472020 2.155758 19 O 2.584701 2.342434 3.308297 2.583954 1.426610 20 H 3.505791 3.188596 4.061788 3.419220 1.962864 21 O 6.390971 6.269290 6.461194 7.150165 5.029111 22 O 6.712824 6.677322 7.059464 7.476806 5.374431 6 7 8 9 10 6 C 0.000000 7 H 1.093764 0.000000 8 H 1.092900 1.757264 0.000000 9 C 1.524430 2.151456 2.149038 0.000000 10 H 2.165858 3.062835 2.532084 1.091879 0.000000 11 H 2.168251 2.481596 3.060938 1.091146 1.763738 12 C 2.503012 2.766838 2.685277 1.514204 2.120139 13 H 2.787332 3.174278 2.518822 2.170912 2.473461 14 H 2.786692 2.604738 3.048702 2.170493 3.046930 15 C 2.540091 2.801905 3.458426 3.078589 3.374994 16 H 2.771179 2.591734 3.759741 3.373635 3.954007 17 H 2.836002 3.238505 3.809481 2.793564 2.934139 18 H 3.480230 3.765984 4.270501 4.093272 4.236258 19 O 2.430722 3.356803 2.628849 3.043456 2.722596 20 H 2.702236 3.685972 3.051686 2.804512 2.242106 21 O 3.788526 4.084553 4.051570 2.444820 2.678352 22 O 4.310150 4.869920 4.424735 2.933216 2.648706 11 12 13 14 15 11 H 0.000000 12 C 2.130933 0.000000 13 H 3.054553 1.089817 0.000000 14 H 2.491649 1.089764 1.782603 0.000000 15 C 2.809577 4.502876 5.093508 4.741073 0.000000 16 H 2.948410 4.607271 5.295921 4.591540 1.090821 17 H 2.289238 4.246499 4.949753 4.602275 1.091527 18 H 3.842937 5.550102 6.084248 5.822718 1.089386 19 O 3.513162 4.368012 4.472625 5.004054 2.418503 20 H 3.152207 4.182002 4.390396 4.930480 2.519251 21 O 2.649368 1.445366 2.056021 2.009313 5.383284 22 O 3.293887 2.272914 2.447568 3.138445 5.828387 16 17 18 19 20 16 H 0.000000 17 H 1.764095 0.000000 18 H 1.770234 1.764183 0.000000 19 O 3.368136 2.690291 2.680188 0.000000 20 H 3.533244 2.378582 2.849397 0.957783 0.000000 21 O 5.518715 4.863428 6.408806 5.323681 4.910544 22 O 6.181511 5.222878 6.761173 5.320485 4.787402 21 22 21 O 0.000000 22 O 1.301400 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 -2.819543 1.193165 -1.470000 2 6 0 -2.968693 0.820843 -0.456665 3 1 0 -3.071114 1.672106 0.216511 4 1 0 -3.893562 0.245735 -0.436085 5 6 0 -1.797513 -0.057374 -0.039850 6 6 0 -0.497243 0.759839 -0.125549 7 1 0 -0.597150 1.638379 0.518271 8 1 0 -0.414104 1.124923 -1.152308 9 6 0 0.773288 0.002734 0.243815 10 1 0 0.866333 -0.907611 -0.351848 11 1 0 0.761936 -0.286906 1.295756 12 6 0 2.001555 0.850474 -0.012140 13 1 0 2.103178 1.112135 -1.065186 14 1 0 2.003824 1.756054 0.594083 15 6 0 -2.027196 -0.618838 1.361244 16 1 0 -2.034609 0.178517 2.105595 17 1 0 -1.246880 -1.329551 1.639501 18 1 0 -2.984123 -1.138068 1.399369 19 8 0 -1.771645 -1.120485 -0.990819 20 1 0 -1.163603 -1.797132 -0.691183 21 8 0 3.208859 0.161900 0.384554 22 8 0 3.510814 -0.792392 -0.447186 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5456540 0.6438188 0.6300944 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.9200507006 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 480.9055693178 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r047-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001172 0.000317 0.000033 Ang= 0.14 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) = -462.045463091 A.U. after 13 cycles NFock= 13 Conv=0.89D-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 -0.000001321 0.000017012 0.000028569 2 6 -0.000004900 0.000007512 0.000021783 3 1 -0.000010898 0.000010945 -0.000004229 4 1 -0.000021792 0.000004890 0.000007768 5 6 0.000014746 0.000058961 -0.000012118 6 6 -0.000038363 -0.000071333 -0.000019524 7 1 -0.000003755 0.000038660 -0.000015066 8 1 -0.000011964 0.000011572 0.000023529 9 6 0.000023314 -0.000008765 -0.000006670 10 1 -0.000027217 -0.000075933 0.000014943 11 1 -0.000007512 -0.000017771 -0.000011288 12 6 0.000033073 0.000037428 0.000039369 13 1 0.000013717 0.000011023 0.000039655 14 1 0.000043399 0.000004734 -0.000008116 15 6 0.000005560 -0.000027022 -0.000007750 16 1 -0.000000152 0.000012897 -0.000033302 17 1 0.000002233 -0.000012894 -0.000019919 18 1 -0.000016732 -0.000005927 -0.000004324 19 8 0.000012837 -0.000001398 0.000001759 20 1 0.000040145 -0.000022568 0.000006232 21 8 0.000057744 -0.000256344 0.000150971 22 8 -0.000102161 0.000284319 -0.000192271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284319 RMS 0.000062405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000355948 RMS 0.000041955 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.07D-06 DEPred=-2.52D-06 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 5.1821D-01 8.3680D-02 Trust test= 8.21D-01 RLast= 2.79D-02 DXMaxT set to 3.08D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00253 0.00290 0.00345 0.00411 0.00455 Eigenvalues --- 0.00710 0.01127 0.03442 0.03738 0.04294 Eigenvalues --- 0.04759 0.04894 0.04922 0.05368 0.05451 Eigenvalues --- 0.05580 0.05588 0.05670 0.06221 0.06826 Eigenvalues --- 0.08115 0.08722 0.11701 0.11945 0.12453 Eigenvalues --- 0.13840 0.15879 0.15992 0.16000 0.16000 Eigenvalues --- 0.16006 0.16028 0.16147 0.16198 0.17062 Eigenvalues --- 0.21309 0.22142 0.23044 0.26215 0.28343 Eigenvalues --- 0.28974 0.29631 0.30401 0.31133 0.33884 Eigenvalues --- 0.33971 0.34053 0.34130 0.34172 0.34262 Eigenvalues --- 0.34308 0.34312 0.34352 0.34377 0.34440 Eigenvalues --- 0.35208 0.37548 0.39118 0.52445 0.57348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.23351638D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83670 0.13501 0.02138 0.00691 Iteration 1 RMS(Cart)= 0.00203113 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000214 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 2.05947 -0.00003 -0.00006 0.00004 -0.00002 2.05945 R2 2.05998 -0.00001 -0.00004 0.00005 0.00001 2.05999 R3 2.05846 -0.00002 -0.00005 0.00007 0.00002 2.05848 R4 2.87627 -0.00007 -0.00003 -0.00017 -0.00021 2.87607 R5 2.90667 0.00004 -0.00009 0.00029 0.00020 2.90687 R6 2.88520 -0.00007 -0.00010 -0.00004 -0.00015 2.88505 R7 2.69590 -0.00002 0.00014 -0.00031 -0.00017 2.69574 R8 2.06691 -0.00004 -0.00005 0.00001 -0.00005 2.06687 R9 2.06528 -0.00002 -0.00006 0.00005 -0.00001 2.06528 R10 2.88076 -0.00003 -0.00003 -0.00004 -0.00007 2.88069 R11 2.06335 -0.00007 -0.00007 -0.00004 -0.00010 2.06325 R12 2.06197 -0.00002 -0.00006 0.00007 0.00001 2.06198 R13 2.86143 -0.00009 -0.00010 -0.00007 -0.00018 2.86126 R14 2.05946 -0.00004 -0.00010 0.00010 -0.00001 2.05945 R15 2.05936 -0.00001 -0.00004 0.00006 0.00002 2.05938 R16 2.73135 0.00004 0.00018 -0.00021 -0.00003 2.73132 R17 2.06135 -0.00003 -0.00004 0.00002 -0.00003 2.06132 R18 2.06269 -0.00002 -0.00005 0.00006 0.00001 2.06269 R19 2.05864 -0.00002 -0.00006 0.00008 0.00002 2.05866 R20 1.80995 -0.00004 -0.00006 0.00008 0.00001 1.80996 R21 2.45929 0.00036 0.00002 0.00057 0.00058 2.45987 A1 1.89681 0.00001 0.00000 0.00009 0.00008 1.89690 A2 1.89034 0.00001 0.00001 0.00006 0.00007 1.89041 A3 1.92457 -0.00001 -0.00005 0.00005 0.00000 1.92457 A4 1.89742 0.00001 -0.00001 0.00012 0.00010 1.89753 A5 1.93239 -0.00001 0.00003 -0.00011 -0.00008 1.93231 A6 1.92146 -0.00002 0.00003 -0.00020 -0.00017 1.92129 A7 1.90568 0.00001 0.00002 -0.00004 -0.00001 1.90566 A8 1.92595 0.00000 0.00004 -0.00032 -0.00028 1.92567 A9 1.83525 -0.00002 0.00000 -0.00009 -0.00009 1.83516 A10 1.95377 -0.00003 -0.00001 -0.00010 -0.00011 1.95366 A11 1.92139 0.00004 0.00002 0.00039 0.00041 1.92180 A12 1.91814 0.00000 -0.00007 0.00016 0.00009 1.91824 A13 1.89309 0.00000 -0.00009 0.00001 -0.00009 1.89300 A14 1.86934 0.00001 0.00012 0.00001 0.00012 1.86947 A15 2.01217 0.00000 0.00008 -0.00017 -0.00009 2.01208 A16 1.86673 0.00000 0.00001 0.00007 0.00008 1.86681 A17 1.90967 -0.00001 -0.00009 -0.00009 -0.00018 1.90950 A18 1.90724 0.00000 -0.00002 0.00019 0.00017 1.90741 A19 1.93148 0.00002 -0.00003 0.00019 0.00017 1.93165 A20 1.93559 0.00000 0.00003 0.00001 0.00004 1.93562 A21 1.93591 0.00000 0.00004 -0.00014 -0.00009 1.93581 A22 1.88127 0.00001 0.00008 0.00004 0.00012 1.88139 A23 1.88119 -0.00003 -0.00007 -0.00013 -0.00020 1.88099 A24 1.89654 0.00000 -0.00005 0.00002 -0.00003 1.89651 A25 1.95346 -0.00002 0.00008 -0.00034 -0.00026 1.95320 A26 1.95292 -0.00004 -0.00002 -0.00013 -0.00015 1.95277 A27 1.94384 0.00005 -0.00009 0.00035 0.00026 1.94410 A28 1.91538 0.00001 0.00007 -0.00014 -0.00007 1.91532 A29 1.87726 -0.00001 -0.00014 0.00022 0.00009 1.87735 A30 1.81467 0.00002 0.00010 0.00007 0.00017 1.81484 A31 1.93737 -0.00002 -0.00002 -0.00007 -0.00009 1.93727 A32 1.94533 -0.00002 0.00003 -0.00019 -0.00015 1.94518 A33 1.91722 0.00000 -0.00001 0.00003 0.00002 1.91724 A34 1.88268 0.00002 -0.00001 0.00012 0.00011 1.88279 A35 1.89499 0.00001 0.00000 0.00007 0.00007 1.89506 A36 1.88462 0.00001 0.00000 0.00006 0.00007 1.88469 A37 1.90650 -0.00002 0.00000 -0.00019 -0.00019 1.90631 A38 1.94737 0.00009 0.00005 0.00012 0.00016 1.94753 D1 1.02108 0.00003 0.00038 0.00003 0.00041 1.02148 D2 -3.10768 0.00000 0.00041 -0.00034 0.00007 -3.10760 D3 -1.04013 -0.00001 0.00035 -0.00036 -0.00001 -1.04014 D4 -1.07876 0.00002 0.00040 -0.00004 0.00036 -1.07840 D5 1.07568 -0.00001 0.00043 -0.00041 0.00002 1.07570 D6 -3.13996 -0.00001 0.00037 -0.00043 -0.00006 -3.14003 D7 3.10587 0.00003 0.00038 0.00001 0.00039 3.10626 D8 -1.02289 -0.00001 0.00041 -0.00035 0.00005 -1.02283 D9 1.04466 -0.00001 0.00035 -0.00038 -0.00003 1.04463 D10 1.00975 -0.00001 -0.00074 -0.00202 -0.00276 1.00698 D11 -0.99942 -0.00002 -0.00076 -0.00211 -0.00287 -1.00229 D12 -3.12579 -0.00003 -0.00088 -0.00225 -0.00312 -3.12891 D13 -1.12809 0.00001 -0.00080 -0.00152 -0.00232 -1.13041 D14 -3.13726 0.00000 -0.00082 -0.00161 -0.00243 -3.13969 D15 1.01956 -0.00001 -0.00094 -0.00175 -0.00268 1.01688 D16 3.01613 0.00000 -0.00072 -0.00193 -0.00265 3.01347 D17 1.00696 -0.00001 -0.00074 -0.00203 -0.00277 1.00420 D18 -1.11940 -0.00002 -0.00085 -0.00216 -0.00301 -1.12242 D19 -1.14096 0.00000 0.00046 -0.00073 -0.00027 -1.14123 D20 3.04311 0.00000 0.00047 -0.00071 -0.00024 3.04287 D21 0.95501 0.00000 0.00045 -0.00068 -0.00023 0.95477 D22 0.98529 -0.00001 0.00051 -0.00108 -0.00056 0.98473 D23 -1.11383 -0.00001 0.00052 -0.00105 -0.00053 -1.11436 D24 3.08125 -0.00001 0.00050 -0.00102 -0.00053 3.08073 D25 3.12610 0.00002 0.00048 -0.00053 -0.00005 3.12605 D26 1.02698 0.00002 0.00048 -0.00051 -0.00002 1.02696 D27 -1.06112 0.00002 0.00046 -0.00048 -0.00002 -1.06114 D28 -2.95590 0.00003 -0.00022 0.00155 0.00133 -2.95457 D29 1.27671 0.00000 -0.00026 0.00145 0.00120 1.27791 D30 -0.88311 0.00001 -0.00021 0.00121 0.00100 -0.88211 D31 0.95116 0.00003 0.00081 -0.00057 0.00024 0.95141 D32 -1.13581 0.00001 0.00071 -0.00075 -0.00004 -1.13585 D33 3.03825 0.00001 0.00073 -0.00069 0.00004 3.03829 D34 3.08999 0.00001 0.00068 -0.00075 -0.00007 3.08991 D35 1.00301 -0.00001 0.00058 -0.00093 -0.00036 1.00265 D36 -1.10611 -0.00001 0.00059 -0.00087 -0.00028 -1.10639 D37 -1.15467 0.00001 0.00062 -0.00060 0.00002 -1.15465 D38 3.04154 -0.00001 0.00052 -0.00079 -0.00026 3.04127 D39 0.93242 -0.00001 0.00054 -0.00073 -0.00019 0.93223 D40 -1.07928 0.00001 -0.00016 0.00019 0.00003 -1.07925 D41 1.07893 -0.00002 -0.00002 -0.00034 -0.00037 1.07856 D42 3.10169 0.00001 0.00003 -0.00011 -0.00008 3.10161 D43 1.03766 0.00001 -0.00021 0.00026 0.00005 1.03771 D44 -3.08732 -0.00002 -0.00008 -0.00027 -0.00035 -3.08767 D45 -1.06456 0.00001 -0.00003 -0.00004 -0.00006 -1.06462 D46 3.07186 0.00001 -0.00018 0.00025 0.00006 3.07193 D47 -1.05312 -0.00002 -0.00005 -0.00028 -0.00033 -1.05345 D48 0.96965 0.00001 0.00000 -0.00005 -0.00005 0.96960 D49 1.27997 -0.00001 0.00086 -0.00314 -0.00229 1.27768 D50 -0.86651 -0.00001 0.00091 -0.00309 -0.00218 -0.86869 D51 -2.89720 -0.00002 0.00084 -0.00307 -0.00223 -2.89943 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.009271 0.001800 NO RMS Displacement 0.002031 0.001200 NO Predicted change in Energy=-4.488423D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.819856 -1.172417 -1.497950 2 6 0 2.972476 -0.816438 -0.479283 3 1 0 3.075894 -1.678367 0.180033 4 1 0 3.897982 -0.242604 -0.452310 5 6 0 1.803655 0.056276 -0.045049 6 6 0 0.502181 -0.758279 -0.139269 7 1 0 0.604413 -1.648258 0.488228 8 1 0 0.413724 -1.104784 -1.172000 9 6 0 -0.765766 -0.006949 0.250081 10 1 0 -0.861144 0.914053 -0.328486 11 1 0 -0.749022 0.263439 1.307070 12 6 0 -1.995924 -0.848891 -0.015206 13 1 0 -2.102673 -1.091139 -1.072378 14 1 0 -1.995683 -1.765497 0.574237 15 6 0 2.038599 0.594972 1.364005 16 1 0 2.047156 -0.214217 2.095440 17 1 0 1.260139 1.302244 1.655904 18 1 0 2.996409 1.112182 1.407360 19 8 0 1.776280 1.134302 -0.978900 20 1 0 1.170806 1.807263 -0.666028 21 8 0 -3.200865 -0.167075 0.399861 22 8 0 -3.504998 0.804451 -0.411365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089815 0.000000 3 H 1.771205 1.090098 0.000000 4 H 1.766429 1.089300 1.771187 0.000000 5 C 2.157145 1.521950 2.162924 2.154391 0.000000 6 C 2.718298 2.494263 2.751820 3.448968 1.538249 7 H 3.013224 2.689931 2.490805 3.702442 2.151279 8 H 2.429051 2.666498 3.040418 3.660787 2.133070 9 C 4.155794 3.893803 4.190095 4.722228 2.587088 10 H 4.389849 4.208798 4.741255 4.899232 2.813764 11 H 4.760958 4.266936 4.435179 4.994613 2.896084 12 C 5.049252 4.990132 5.142906 5.941109 3.906023 13 H 4.941560 5.117065 5.360123 6.091991 4.198971 14 H 5.275901 5.166549 5.087621 6.173192 4.258796 15 C 3.453233 2.502382 2.765111 2.730905 1.526704 16 H 3.798377 2.801444 2.621225 3.149190 2.171210 17 H 4.301565 3.461204 3.789354 3.713400 2.177404 18 H 3.700188 2.698068 3.049559 2.471164 2.155711 19 O 2.584457 2.342197 3.308055 2.583561 1.426522 20 H 3.505704 3.188212 4.061379 3.418351 1.962669 21 O 6.392299 6.269347 6.459879 7.150212 5.029220 22 O 6.715092 6.677542 7.058490 7.476772 5.373616 6 7 8 9 10 6 C 0.000000 7 H 1.093740 0.000000 8 H 1.092897 1.757294 0.000000 9 C 1.524395 2.151279 2.149129 0.000000 10 H 2.165907 3.062730 2.532293 1.091825 0.000000 11 H 2.168252 2.481305 3.061014 1.091154 1.763778 12 C 2.502825 2.766620 2.685155 1.514111 2.119869 13 H 2.786889 3.173985 2.518405 2.170642 2.472968 14 H 2.786200 2.604159 3.048136 2.170314 3.046651 15 C 2.540020 2.802848 3.458426 3.076947 3.372661 16 H 2.770717 2.592511 3.759970 3.370585 3.950521 17 H 2.836001 3.240202 3.808838 2.791884 2.930586 18 H 3.480209 3.766494 4.270632 4.092152 4.234752 19 O 2.431084 3.356840 2.628184 3.045464 2.725354 20 H 2.703062 3.686969 3.051098 2.807301 2.245124 21 O 3.788500 4.084342 4.051580 2.444950 2.678362 22 O 4.309716 4.869528 4.424944 2.932452 2.647423 11 12 13 14 15 11 H 0.000000 12 C 2.130835 0.000000 13 H 3.054346 1.089813 0.000000 14 H 2.491544 1.089775 1.782568 0.000000 15 C 2.807844 4.501593 5.092059 4.740357 0.000000 16 H 2.944197 4.604795 5.293878 4.589671 1.090806 17 H 2.288565 4.245225 4.947758 4.602328 1.091531 18 H 3.841702 5.549134 6.083121 5.822037 1.089397 19 O 3.515852 4.369358 4.472986 5.004876 2.418448 20 H 3.156304 4.184126 4.391073 4.932498 2.518680 21 O 2.649510 1.445350 2.056066 2.009434 5.381661 22 O 3.292585 2.273277 2.448819 3.139120 5.824714 16 17 18 19 20 16 H 0.000000 17 H 1.764155 0.000000 18 H 1.770274 1.764236 0.000000 19 O 3.368003 2.690129 2.680194 0.000000 20 H 3.532716 2.377897 2.848667 0.957791 0.000000 21 O 5.515336 4.861800 6.407633 5.326025 4.913822 22 O 6.176421 5.218039 6.758014 5.321917 4.788908 21 22 21 O 0.000000 22 O 1.301709 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 -2.821892 1.195865 -1.465689 2 6 0 -2.969103 0.821684 -0.452766 3 1 0 -3.069996 1.671655 0.222278 4 1 0 -3.893950 0.246553 -0.431393 5 6 0 -1.797347 -0.057462 -0.039942 6 6 0 -0.497089 0.759917 -0.126143 7 1 0 -0.596980 1.638500 0.517581 8 1 0 -0.414102 1.124811 -1.152977 9 6 0 0.773458 0.003030 0.243470 10 1 0 0.866767 -0.907448 -0.351849 11 1 0 0.762236 -0.286120 1.295554 12 6 0 2.001523 0.850763 -0.012927 13 1 0 2.102773 1.111870 -1.066143 14 1 0 2.003408 1.756746 0.592715 15 6 0 -2.024769 -0.621350 1.360463 16 1 0 -2.030395 0.174700 2.106204 17 1 0 -1.244228 -1.332935 1.635861 18 1 0 -2.981887 -1.140190 1.399383 19 8 0 -1.773675 -1.118690 -0.992938 20 1 0 -1.166045 -1.796512 -0.695100 21 8 0 3.209131 0.162860 0.383947 22 8 0 3.510076 -0.793793 -0.445929 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5453871 0.6438972 0.6301040 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.9229613163 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 480.9084774033 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r047-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000539 -0.000146 0.000021 Ang= -0.06 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) = -462.045463584 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 0.000004701 0.000005228 0.000021595 2 6 0.000024982 -0.000030659 0.000002472 3 1 0.000004565 0.000011422 -0.000016605 4 1 -0.000018322 -0.000012937 -0.000002721 5 6 0.000036969 -0.000033994 0.000018152 6 6 -0.000001240 0.000003260 -0.000006982 7 1 0.000003790 0.000026539 -0.000011824 8 1 0.000002446 0.000012193 0.000023993 9 6 0.000000269 0.000000659 -0.000003249 10 1 0.000004625 -0.000025415 0.000011364 11 1 0.000001943 -0.000012200 -0.000025798 12 6 0.000021677 0.000027630 -0.000014944 13 1 -0.000005559 0.000001105 0.000029584 14 1 0.000002519 0.000016608 -0.000006955 15 6 -0.000009242 0.000015445 0.000002245 16 1 -0.000002541 0.000016394 -0.000017241 17 1 0.000014897 -0.000011795 0.000000860 18 1 -0.000023731 -0.000010595 -0.000000393 19 8 -0.000074645 0.000036271 0.000016845 20 1 0.000031162 -0.000015546 -0.000017778 21 8 -0.000014398 -0.000058917 0.000027434 22 8 -0.000004867 0.000039302 -0.000030053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074645 RMS 0.000021101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049237 RMS 0.000013225 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.93D-07 DEPred=-4.49D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 9.52D-03 DXMaxT set to 3.08D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00243 0.00292 0.00345 0.00416 0.00454 Eigenvalues --- 0.00633 0.01107 0.03459 0.03739 0.04435 Eigenvalues --- 0.04750 0.04882 0.04935 0.05338 0.05458 Eigenvalues --- 0.05583 0.05593 0.05669 0.06333 0.07124 Eigenvalues --- 0.08194 0.08738 0.11808 0.11939 0.12464 Eigenvalues --- 0.13858 0.15862 0.15969 0.16000 0.16003 Eigenvalues --- 0.16004 0.16021 0.16147 0.16668 0.17226 Eigenvalues --- 0.21009 0.22144 0.23392 0.26179 0.28410 Eigenvalues --- 0.28922 0.29862 0.30403 0.31771 0.33863 Eigenvalues --- 0.34000 0.34110 0.34154 0.34166 0.34261 Eigenvalues --- 0.34306 0.34335 0.34353 0.34382 0.34493 Eigenvalues --- 0.35425 0.37539 0.39281 0.51424 0.54615 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.94751961D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03163 -0.02769 -0.00343 -0.00086 0.00035 Iteration 1 RMS(Cart)= 0.00044665 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05945 -0.00002 0.00000 -0.00006 -0.00006 2.05940 R2 2.05999 -0.00002 0.00000 -0.00005 -0.00005 2.05994 R3 2.05848 -0.00002 0.00000 -0.00006 -0.00006 2.05842 R4 2.87607 0.00003 -0.00001 0.00008 0.00007 2.87614 R5 2.90687 -0.00003 0.00001 -0.00006 -0.00005 2.90682 R6 2.88505 -0.00001 0.00000 -0.00004 -0.00005 2.88500 R7 2.69574 0.00002 -0.00001 0.00000 -0.00001 2.69573 R8 2.06687 -0.00003 0.00000 -0.00008 -0.00008 2.06679 R9 2.06528 -0.00003 0.00000 -0.00007 -0.00007 2.06521 R10 2.88069 -0.00001 0.00000 -0.00005 -0.00005 2.88064 R11 2.06325 -0.00003 0.00000 -0.00008 -0.00009 2.06316 R12 2.06198 -0.00003 0.00000 -0.00007 -0.00007 2.06191 R13 2.86126 -0.00002 0.00000 -0.00005 -0.00006 2.86120 R14 2.05945 -0.00003 0.00000 -0.00007 -0.00006 2.05938 R15 2.05938 -0.00002 0.00000 -0.00004 -0.00004 2.05933 R16 2.73132 0.00001 0.00000 -0.00002 -0.00002 2.73129 R17 2.06132 -0.00002 0.00000 -0.00007 -0.00007 2.06126 R18 2.06269 -0.00002 0.00000 -0.00005 -0.00004 2.06265 R19 2.05866 -0.00003 0.00000 -0.00007 -0.00006 2.05860 R20 1.80996 -0.00004 0.00000 -0.00006 -0.00005 1.80991 R21 2.45987 0.00005 0.00002 0.00014 0.00017 2.46004 A1 1.89690 -0.00001 0.00000 -0.00003 -0.00003 1.89687 A2 1.89041 0.00000 0.00000 -0.00003 -0.00002 1.89039 A3 1.92457 0.00000 0.00000 0.00000 0.00000 1.92457 A4 1.89753 0.00000 0.00000 0.00000 0.00001 1.89753 A5 1.93231 0.00001 0.00000 0.00008 0.00007 1.93238 A6 1.92129 0.00000 -0.00001 -0.00002 -0.00003 1.92126 A7 1.90566 0.00000 0.00000 0.00004 0.00004 1.90571 A8 1.92567 0.00000 -0.00001 0.00008 0.00007 1.92574 A9 1.83516 0.00002 0.00000 0.00021 0.00020 1.83536 A10 1.95366 0.00000 0.00000 -0.00007 -0.00007 1.95359 A11 1.92180 -0.00002 0.00001 -0.00021 -0.00019 1.92160 A12 1.91824 0.00000 0.00000 -0.00004 -0.00003 1.91820 A13 1.89300 -0.00001 0.00000 -0.00003 -0.00003 1.89297 A14 1.86947 0.00000 0.00000 -0.00005 -0.00005 1.86942 A15 2.01208 0.00000 -0.00001 -0.00001 -0.00002 2.01207 A16 1.86681 0.00000 0.00000 0.00006 0.00006 1.86687 A17 1.90950 0.00000 0.00000 0.00004 0.00003 1.90953 A18 1.90741 0.00000 0.00001 0.00000 0.00000 1.90742 A19 1.93165 0.00000 0.00001 0.00001 0.00001 1.93166 A20 1.93562 -0.00001 0.00000 -0.00006 -0.00006 1.93556 A21 1.93581 0.00001 -0.00001 0.00003 0.00002 1.93584 A22 1.88139 0.00000 0.00000 0.00004 0.00004 1.88143 A23 1.88099 0.00000 0.00000 -0.00002 -0.00002 1.88097 A24 1.89651 0.00000 0.00000 0.00000 0.00000 1.89651 A25 1.95320 0.00000 -0.00001 -0.00001 -0.00001 1.95318 A26 1.95277 -0.00001 0.00000 -0.00010 -0.00010 1.95267 A27 1.94410 0.00004 0.00001 0.00026 0.00027 1.94437 A28 1.91532 0.00000 0.00000 -0.00007 -0.00007 1.91525 A29 1.87735 -0.00002 0.00001 -0.00002 -0.00002 1.87733 A30 1.81484 -0.00001 0.00000 -0.00007 -0.00007 1.81477 A31 1.93727 -0.00001 0.00000 -0.00005 -0.00006 1.93722 A32 1.94518 0.00001 -0.00001 0.00004 0.00003 1.94521 A33 1.91724 0.00000 0.00000 0.00002 0.00002 1.91725 A34 1.88279 0.00000 0.00000 -0.00001 -0.00001 1.88278 A35 1.89506 0.00000 0.00000 0.00001 0.00002 1.89508 A36 1.88469 0.00000 0.00000 0.00000 0.00000 1.88469 A37 1.90631 0.00002 -0.00001 0.00012 0.00011 1.90642 A38 1.94753 -0.00001 0.00000 -0.00002 -0.00003 1.94750 D1 1.02148 0.00000 0.00001 -0.00016 -0.00015 1.02133 D2 -3.10760 0.00000 0.00000 -0.00016 -0.00017 -3.10777 D3 -1.04014 0.00001 -0.00001 -0.00005 -0.00006 -1.04020 D4 -1.07840 0.00000 0.00000 -0.00016 -0.00016 -1.07856 D5 1.07570 0.00000 -0.00001 -0.00017 -0.00018 1.07552 D6 -3.14003 0.00001 -0.00001 -0.00006 -0.00007 -3.14009 D7 3.10626 -0.00001 0.00000 -0.00020 -0.00020 3.10606 D8 -1.02283 0.00000 -0.00001 -0.00021 -0.00021 -1.02305 D9 1.04463 0.00000 -0.00001 -0.00010 -0.00010 1.04453 D10 1.00698 0.00000 -0.00007 -0.00003 -0.00010 1.00689 D11 -1.00229 0.00000 -0.00007 -0.00006 -0.00013 -1.00243 D12 -3.12891 0.00000 -0.00008 -0.00001 -0.00009 -3.12900 D13 -1.13041 -0.00001 -0.00005 -0.00012 -0.00017 -1.13058 D14 -3.13969 -0.00001 -0.00006 -0.00014 -0.00020 -3.13989 D15 1.01688 0.00000 -0.00006 -0.00010 -0.00016 1.01672 D16 3.01347 0.00001 -0.00006 0.00012 0.00006 3.01354 D17 1.00420 0.00001 -0.00007 0.00010 0.00003 1.00422 D18 -1.12242 0.00001 -0.00007 0.00014 0.00007 -1.12235 D19 -1.14123 0.00001 -0.00001 -0.00001 -0.00002 -1.14125 D20 3.04287 0.00001 -0.00001 0.00001 0.00000 3.04287 D21 0.95477 0.00000 -0.00001 -0.00002 -0.00003 0.95474 D22 0.98473 0.00001 -0.00002 0.00005 0.00003 0.98476 D23 -1.11436 0.00001 -0.00002 0.00008 0.00006 -1.11430 D24 3.08073 0.00001 -0.00002 0.00005 0.00003 3.08075 D25 3.12605 -0.00001 -0.00001 -0.00028 -0.00029 3.12576 D26 1.02696 -0.00001 -0.00001 -0.00026 -0.00026 1.02670 D27 -1.06114 -0.00001 -0.00001 -0.00029 -0.00030 -1.06143 D28 -2.95457 0.00000 0.00004 0.00056 0.00060 -2.95397 D29 1.27791 0.00000 0.00004 0.00049 0.00053 1.27844 D30 -0.88211 0.00001 0.00004 0.00074 0.00078 -0.88133 D31 0.95141 0.00000 -0.00001 -0.00056 -0.00056 0.95084 D32 -1.13585 0.00000 -0.00001 -0.00057 -0.00058 -1.13644 D33 3.03829 0.00000 -0.00001 -0.00056 -0.00057 3.03772 D34 3.08991 0.00000 -0.00002 -0.00057 -0.00059 3.08932 D35 1.00265 0.00000 -0.00002 -0.00059 -0.00061 1.00204 D36 -1.10639 0.00000 -0.00002 -0.00057 -0.00059 -1.10698 D37 -1.15465 0.00000 -0.00001 -0.00049 -0.00049 -1.15515 D38 3.04127 0.00000 -0.00001 -0.00050 -0.00052 3.04076 D39 0.93223 0.00000 -0.00001 -0.00048 -0.00050 0.93173 D40 -1.07925 0.00000 0.00000 -0.00010 -0.00010 -1.07935 D41 1.07856 0.00000 -0.00001 -0.00027 -0.00028 1.07828 D42 3.10161 0.00000 -0.00001 -0.00025 -0.00025 3.10135 D43 1.03771 0.00000 0.00000 -0.00009 -0.00008 1.03762 D44 -3.08767 0.00000 -0.00001 -0.00025 -0.00026 -3.08793 D45 -1.06462 0.00000 0.00000 -0.00023 -0.00023 -1.06486 D46 3.07193 0.00000 0.00000 -0.00005 -0.00005 3.07188 D47 -1.05345 0.00000 -0.00001 -0.00022 -0.00022 -1.05367 D48 0.96960 0.00000 0.00000 -0.00019 -0.00020 0.96940 D49 1.27768 0.00000 -0.00009 -0.00094 -0.00103 1.27665 D50 -0.86869 -0.00001 -0.00008 -0.00108 -0.00117 -0.86986 D51 -2.89943 0.00000 -0.00008 -0.00096 -0.00105 -2.90048 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001829 0.001800 NO RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-5.803317D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.819871 -1.172845 -1.497708 2 6 0 2.972547 -0.816537 -0.479196 3 1 0 3.076219 -1.678247 0.180326 4 1 0 3.897932 -0.242548 -0.452537 5 6 0 1.803624 0.056174 -0.045100 6 6 0 0.502212 -0.758452 -0.139114 7 1 0 0.604574 -1.648307 0.488462 8 1 0 0.413716 -1.105020 -1.171782 9 6 0 -0.765711 -0.007136 0.250242 10 1 0 -0.860889 0.914039 -0.327997 11 1 0 -0.749098 0.262834 1.307302 12 6 0 -1.995901 -0.848814 -0.015556 13 1 0 -2.102524 -1.090586 -1.072814 14 1 0 -1.995657 -1.765706 0.573400 15 6 0 2.038439 0.595191 1.363824 16 1 0 2.047024 -0.213852 2.095369 17 1 0 1.259916 1.302425 1.655564 18 1 0 2.996169 1.112483 1.407134 19 8 0 1.775823 1.134054 -0.979098 20 1 0 1.170689 1.807194 -0.666042 21 8 0 -3.201004 -0.167431 0.399710 22 8 0 -3.504478 0.805352 -0.410397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089785 0.000000 3 H 1.771141 1.090073 0.000000 4 H 1.766366 1.089271 1.771146 0.000000 5 C 2.157154 1.521987 2.162991 2.154383 0.000000 6 C 2.718279 2.494310 2.752013 3.448957 1.538223 7 H 3.013052 2.689889 2.490959 3.702411 2.151201 8 H 2.429076 2.666554 3.040675 3.660728 2.132986 9 C 4.155792 3.893813 4.190218 4.722170 2.587029 10 H 4.389909 4.208680 4.741219 4.898937 2.813467 11 H 4.760966 4.266996 4.435191 4.994730 2.896220 12 C 5.049102 4.990138 5.143222 5.941025 3.905928 13 H 4.941384 5.117014 5.360511 6.091747 4.198720 14 H 5.275441 5.166423 5.087836 6.173082 4.258677 15 C 3.453252 2.502450 2.765172 2.731060 1.526678 16 H 3.798310 2.801465 2.621276 3.149366 2.171121 17 H 4.301574 3.461257 3.789418 3.713510 2.177388 18 H 3.700258 2.698132 3.049531 2.471369 2.155676 19 O 2.584719 2.342403 3.308221 2.583727 1.426516 20 H 3.506009 3.188348 4.061487 3.418315 1.962713 21 O 6.392338 6.269493 6.460203 7.150305 5.029330 22 O 6.715124 6.677358 7.058525 7.476332 5.373142 6 7 8 9 10 6 C 0.000000 7 H 1.093696 0.000000 8 H 1.092860 1.757270 0.000000 9 C 1.524370 2.151249 2.149081 0.000000 10 H 2.165860 3.062647 2.532428 1.091780 0.000000 11 H 2.168161 2.481005 3.060885 1.091117 1.763737 12 C 2.502799 2.766892 2.684913 1.514080 2.119793 13 H 2.786890 3.174431 2.518227 2.170578 2.472839 14 H 2.785962 2.604265 3.047498 2.170200 3.046514 15 C 2.539915 2.802769 3.458286 3.076707 3.371947 16 H 2.770550 2.592387 3.759807 3.370267 3.949784 17 H 2.835877 3.240126 3.808639 2.791603 2.929705 18 H 3.480101 3.766384 4.270503 4.091905 4.234024 19 O 2.430892 3.356649 2.627911 3.045158 2.724810 20 H 2.703156 3.686984 3.051192 2.807314 2.244841 21 O 3.788594 4.084519 4.051526 2.445135 2.678670 22 O 4.309598 4.869568 4.425096 2.932136 2.647105 11 12 13 14 15 11 H 0.000000 12 C 2.130782 0.000000 13 H 3.054253 1.089778 0.000000 14 H 2.491485 1.089753 1.782478 0.000000 15 C 2.807850 4.501527 5.091820 4.740521 0.000000 16 H 2.943905 4.604826 5.293845 4.589979 1.090771 17 H 2.288705 4.245093 4.947378 4.602528 1.091508 18 H 3.841731 5.549009 6.082790 5.822149 1.089363 19 O 3.515946 4.368762 4.472067 5.004290 2.418393 20 H 3.156693 4.183874 4.390503 4.932299 2.518392 21 O 2.649660 1.445338 2.056016 2.009356 5.381717 22 O 3.291950 2.273316 2.449255 3.139225 5.823741 16 17 18 19 20 16 H 0.000000 17 H 1.764103 0.000000 18 H 1.770228 1.764191 0.000000 19 O 3.367899 2.689972 2.680264 0.000000 20 H 3.532417 2.377521 2.848343 0.957763 0.000000 21 O 5.515361 4.861837 6.407655 5.325766 4.913926 22 O 6.175500 5.216773 6.756934 5.321000 4.788134 21 22 21 O 0.000000 22 O 1.301797 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 -2.822091 1.196954 -1.464611 2 6 0 -2.969267 0.821851 -0.452055 3 1 0 -3.070428 1.671200 0.223690 4 1 0 -3.893953 0.246494 -0.431274 5 6 0 -1.797324 -0.057449 -0.039956 6 6 0 -0.497188 0.760137 -0.125558 7 1 0 -0.597227 1.638214 0.518758 8 1 0 -0.414253 1.125694 -1.152122 9 6 0 0.773411 0.003138 0.243539 10 1 0 0.866547 -0.907168 -0.351988 11 1 0 0.762407 -0.286207 1.295534 12 6 0 2.001431 0.850848 -0.012961 13 1 0 2.102469 1.112098 -1.066126 14 1 0 2.003286 1.756775 0.592724 15 6 0 -2.024487 -0.622483 1.360001 16 1 0 -2.030147 0.172986 2.106310 17 1 0 -1.243818 -1.334131 1.634777 18 1 0 -2.981488 -1.141492 1.398635 19 8 0 -1.773215 -1.117973 -0.993715 20 1 0 -1.165857 -1.796108 -0.696126 21 8 0 3.209274 0.163229 0.383643 22 8 0 3.509579 -0.794200 -0.445708 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5452508 0.6439698 0.6301510 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.9306770333 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 480.9161927483 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r047-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000266 -0.000009 -0.000015 Ang= -0.03 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) = -462.045463659 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 0.000000261 0.000000079 0.000001928 2 6 -0.000000908 0.000008204 -0.000001733 3 1 -0.000001898 0.000004256 -0.000001770 4 1 -0.000000802 -0.000002951 -0.000000014 5 6 -0.000002875 -0.000017478 0.000025333 6 6 0.000004427 -0.000000331 -0.000006509 7 1 -0.000002024 -0.000000706 -0.000000565 8 1 0.000000653 -0.000000182 0.000002851 9 6 -0.000011874 0.000004203 0.000002574 10 1 0.000006167 -0.000000850 0.000000838 11 1 -0.000000725 -0.000001068 -0.000003173 12 6 0.000017113 -0.000000095 -0.000007121 13 1 -0.000005663 -0.000001506 0.000003586 14 1 -0.000003901 0.000000480 0.000000097 15 6 0.000001001 0.000005373 -0.000004005 16 1 0.000000711 0.000002357 0.000002058 17 1 0.000002724 -0.000003648 0.000000837 18 1 -0.000002851 -0.000000327 0.000002185 19 8 -0.000010324 0.000016096 -0.000018818 20 1 0.000014579 -0.000007017 -0.000001276 21 8 -0.000014645 0.000017498 -0.000013697 22 8 0.000010853 -0.000022388 0.000016394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025333 RMS 0.000008195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029428 RMS 0.000004500 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.50D-08 DEPred=-5.80D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.98D-03 DXMaxT set to 3.08D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00227 0.00288 0.00345 0.00422 0.00447 Eigenvalues --- 0.00564 0.01066 0.03460 0.03738 0.04429 Eigenvalues --- 0.04764 0.04877 0.04932 0.05400 0.05467 Eigenvalues --- 0.05583 0.05590 0.05677 0.06706 0.07312 Eigenvalues --- 0.08173 0.08773 0.11763 0.12010 0.12484 Eigenvalues --- 0.13847 0.15898 0.15984 0.15999 0.16003 Eigenvalues --- 0.16019 0.16127 0.16188 0.16644 0.17254 Eigenvalues --- 0.21034 0.22392 0.23077 0.26103 0.28377 Eigenvalues --- 0.29034 0.30090 0.30294 0.32127 0.33898 Eigenvalues --- 0.34001 0.34118 0.34133 0.34187 0.34237 Eigenvalues --- 0.34294 0.34319 0.34348 0.34366 0.34535 Eigenvalues --- 0.34812 0.37544 0.39438 0.53785 0.57238 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.40958487D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03549 -0.01672 -0.01803 -0.00064 -0.00011 Iteration 1 RMS(Cart)= 0.00022963 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 0.00000 0.00000 -0.00001 -0.00001 2.05938 R2 2.05994 0.00000 0.00000 -0.00002 -0.00002 2.05992 R3 2.05842 0.00000 0.00000 -0.00001 -0.00001 2.05841 R4 2.87614 -0.00001 0.00000 -0.00002 -0.00002 2.87612 R5 2.90682 0.00000 0.00000 0.00000 0.00001 2.90683 R6 2.88500 0.00000 0.00000 0.00001 0.00000 2.88501 R7 2.69573 0.00002 0.00000 0.00004 0.00004 2.69576 R8 2.06679 0.00000 0.00000 -0.00001 -0.00001 2.06678 R9 2.06521 0.00000 0.00000 -0.00001 -0.00002 2.06519 R10 2.88064 0.00000 0.00000 0.00000 0.00000 2.88064 R11 2.06316 0.00000 0.00000 -0.00001 -0.00002 2.06315 R12 2.06191 0.00000 0.00000 -0.00001 -0.00002 2.06189 R13 2.86120 0.00000 -0.00001 -0.00001 -0.00001 2.86119 R14 2.05938 0.00000 0.00000 -0.00001 -0.00001 2.05937 R15 2.05933 0.00000 0.00000 -0.00001 -0.00001 2.05933 R16 2.73129 0.00000 0.00000 0.00000 -0.00001 2.73129 R17 2.06126 0.00000 0.00000 -0.00001 -0.00001 2.06125 R18 2.06265 0.00000 0.00000 -0.00002 -0.00002 2.06263 R19 2.05860 0.00000 0.00000 -0.00001 -0.00001 2.05858 R20 1.80991 -0.00001 0.00000 -0.00003 -0.00003 1.80988 R21 2.46004 -0.00003 0.00002 -0.00003 -0.00002 2.46002 A1 1.89687 0.00000 0.00000 -0.00001 -0.00001 1.89686 A2 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A3 1.92457 0.00000 0.00000 0.00000 0.00000 1.92457 A4 1.89753 0.00000 0.00000 0.00000 0.00000 1.89753 A5 1.93238 0.00000 0.00000 -0.00002 -0.00002 1.93237 A6 1.92126 0.00000 0.00000 0.00003 0.00002 1.92129 A7 1.90571 0.00000 0.00000 -0.00002 -0.00002 1.90569 A8 1.92574 0.00000 0.00000 0.00001 0.00001 1.92575 A9 1.83536 0.00000 0.00001 -0.00005 -0.00005 1.83531 A10 1.95359 0.00000 0.00000 0.00004 0.00004 1.95363 A11 1.92160 0.00000 0.00000 -0.00002 -0.00002 1.92158 A12 1.91820 0.00000 0.00000 0.00003 0.00003 1.91823 A13 1.89297 0.00000 0.00000 0.00002 0.00002 1.89299 A14 1.86942 0.00000 0.00000 -0.00002 -0.00002 1.86940 A15 2.01207 0.00001 0.00000 0.00003 0.00002 2.01209 A16 1.86687 0.00000 0.00000 -0.00001 -0.00001 1.86687 A17 1.90953 0.00000 0.00000 -0.00001 -0.00001 1.90952 A18 1.90742 0.00000 0.00000 0.00000 0.00000 1.90742 A19 1.93166 0.00000 0.00000 -0.00002 -0.00002 1.93164 A20 1.93556 0.00000 0.00000 -0.00001 -0.00001 1.93555 A21 1.93584 0.00000 0.00000 -0.00002 -0.00002 1.93582 A22 1.88143 0.00000 0.00000 0.00000 0.00001 1.88144 A23 1.88097 0.00001 0.00000 0.00006 0.00005 1.88103 A24 1.89651 0.00000 0.00000 0.00000 0.00000 1.89651 A25 1.95318 0.00001 -0.00001 0.00004 0.00004 1.95322 A26 1.95267 0.00000 -0.00001 0.00001 0.00001 1.95268 A27 1.94437 0.00000 0.00001 0.00003 0.00005 1.94442 A28 1.91525 0.00000 0.00000 -0.00002 -0.00002 1.91522 A29 1.87733 0.00000 0.00000 -0.00003 -0.00003 1.87730 A30 1.81477 0.00000 0.00000 -0.00005 -0.00005 1.81472 A31 1.93722 0.00000 0.00000 0.00001 0.00000 1.93722 A32 1.94521 0.00000 0.00000 0.00001 0.00001 1.94522 A33 1.91725 0.00000 0.00000 0.00002 0.00002 1.91728 A34 1.88278 0.00000 0.00000 -0.00002 -0.00002 1.88276 A35 1.89508 0.00000 0.00000 -0.00002 -0.00001 1.89506 A36 1.88469 0.00000 0.00000 0.00000 0.00000 1.88468 A37 1.90642 0.00000 0.00000 0.00001 0.00001 1.90643 A38 1.94750 -0.00001 0.00000 -0.00004 -0.00004 1.94746 D1 1.02133 0.00000 0.00000 -0.00004 -0.00003 1.02130 D2 -3.10777 0.00000 -0.00001 0.00002 0.00001 -3.10776 D3 -1.04020 0.00000 0.00000 0.00002 0.00002 -1.04018 D4 -1.07856 0.00000 0.00000 -0.00001 -0.00001 -1.07858 D5 1.07552 0.00000 -0.00001 0.00004 0.00003 1.07555 D6 -3.14009 0.00000 0.00000 0.00004 0.00004 -3.14005 D7 3.10606 0.00000 0.00000 -0.00002 -0.00002 3.10604 D8 -1.02305 0.00000 -0.00001 0.00003 0.00002 -1.02302 D9 1.04453 0.00000 -0.00001 0.00004 0.00003 1.04456 D10 1.00689 0.00000 -0.00005 -0.00008 -0.00013 1.00675 D11 -1.00243 0.00000 -0.00005 -0.00007 -0.00012 -1.00255 D12 -3.12900 0.00000 -0.00006 -0.00006 -0.00012 -3.12912 D13 -1.13058 0.00000 -0.00005 -0.00012 -0.00016 -1.13074 D14 -3.13989 0.00000 -0.00005 -0.00010 -0.00015 -3.14005 D15 1.01672 0.00000 -0.00005 -0.00010 -0.00015 1.01657 D16 3.01354 0.00000 -0.00004 -0.00017 -0.00021 3.01333 D17 1.00422 0.00000 -0.00005 -0.00015 -0.00020 1.00402 D18 -1.12235 0.00000 -0.00005 -0.00015 -0.00020 -1.12255 D19 -1.14125 0.00000 -0.00001 0.00012 0.00011 -1.14114 D20 3.04287 0.00000 -0.00001 0.00013 0.00012 3.04300 D21 0.95474 0.00000 -0.00001 0.00011 0.00011 0.95485 D22 0.98476 0.00000 -0.00001 0.00013 0.00012 0.98488 D23 -1.11430 0.00000 -0.00001 0.00015 0.00014 -1.11417 D24 3.08075 0.00000 -0.00001 0.00013 0.00012 3.08087 D25 3.12576 0.00000 -0.00001 0.00016 0.00014 3.12591 D26 1.02670 0.00000 -0.00001 0.00017 0.00016 1.02686 D27 -1.06143 0.00000 -0.00001 0.00016 0.00014 -1.06129 D28 -2.95397 0.00000 0.00005 0.00044 0.00049 -2.95348 D29 1.27844 0.00001 0.00004 0.00050 0.00054 1.27899 D30 -0.88133 0.00000 0.00005 0.00044 0.00049 -0.88084 D31 0.95084 0.00000 -0.00002 -0.00021 -0.00023 0.95061 D32 -1.13644 0.00000 -0.00002 -0.00020 -0.00022 -1.13666 D33 3.03772 0.00000 -0.00002 -0.00017 -0.00019 3.03753 D34 3.08932 0.00000 -0.00003 -0.00018 -0.00021 3.08912 D35 1.00204 0.00000 -0.00003 -0.00016 -0.00019 1.00185 D36 -1.10698 0.00000 -0.00003 -0.00014 -0.00016 -1.10715 D37 -1.15515 0.00000 -0.00002 -0.00020 -0.00022 -1.15537 D38 3.04076 0.00000 -0.00003 -0.00018 -0.00021 3.04055 D39 0.93173 0.00000 -0.00002 -0.00016 -0.00018 0.93155 D40 -1.07935 0.00000 0.00000 -0.00013 -0.00013 -1.07949 D41 1.07828 0.00000 -0.00002 -0.00011 -0.00013 1.07815 D42 3.10135 0.00000 -0.00001 -0.00015 -0.00016 3.10119 D43 1.03762 0.00000 0.00000 -0.00013 -0.00013 1.03749 D44 -3.08793 0.00000 -0.00002 -0.00011 -0.00013 -3.08806 D45 -1.06486 0.00000 -0.00001 -0.00015 -0.00016 -1.06502 D46 3.07188 0.00000 0.00000 -0.00010 -0.00010 3.07178 D47 -1.05367 0.00000 -0.00001 -0.00008 -0.00010 -1.05376 D48 0.96940 0.00000 -0.00001 -0.00012 -0.00013 0.96927 D49 1.27665 0.00000 -0.00008 -0.00027 -0.00036 1.27630 D50 -0.86986 0.00000 -0.00009 -0.00033 -0.00042 -0.87028 D51 -2.90048 0.00000 -0.00008 -0.00027 -0.00036 -2.90083 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001060 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-8.495620D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,5) 1.522 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5382 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5267 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4265 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0937 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0929 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5244 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0918 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0911 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5141 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0898 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0898 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4453 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0908 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0915 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9578 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3018 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6824 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3112 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2697 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7205 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7174 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0804 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.1891 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.3368 -DE/DX = 0.0 ! ! A9 A(2,5,19) 105.1585 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.9324 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.0997 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.9049 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.4593 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.1099 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.2829 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.964 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.408 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2869 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.6761 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.8997 -DE/DX = 0.0 ! ! A21 A(6,9,12) 110.9152 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.7981 -DE/DX = 0.0 ! ! A23 A(10,9,12) 107.7717 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.6621 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.9091 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.88 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.404 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.7356 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.563 -DE/DX = 0.0 ! ! A30 A(14,12,21) 103.9788 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.9942 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.4523 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.8506 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.8753 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.5799 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9847 -DE/DX = 0.0 ! ! A37 A(5,19,20) 109.23 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.5838 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 58.518 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.0621 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -59.5989 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -61.797 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 61.6228 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -179.9139 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.9639 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.6162 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 59.847 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 57.6903 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -57.4348 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -179.2784 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -64.7776 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -179.9027 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 58.2537 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 172.6629 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 57.5378 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -64.3058 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -65.3889 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 174.3437 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.7026 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 56.4227 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.8447 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.5142 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.0929 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 58.8255 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.8156 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -169.2499 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 73.2494 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -50.4965 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 54.4793 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -65.113 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 174.0487 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 177.0052 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 57.4128 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -63.4254 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -66.185 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 174.2227 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 53.3844 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -61.8424 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 61.7811 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 177.6945 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 59.4513 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -176.9252 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -61.0118 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 176.0058 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -60.3707 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 55.5427 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 73.1469 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) -49.8392 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -166.1852 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.819871 -1.172845 -1.497708 2 6 0 2.972547 -0.816537 -0.479196 3 1 0 3.076219 -1.678247 0.180326 4 1 0 3.897932 -0.242548 -0.452537 5 6 0 1.803624 0.056174 -0.045100 6 6 0 0.502212 -0.758452 -0.139114 7 1 0 0.604574 -1.648307 0.488462 8 1 0 0.413716 -1.105020 -1.171782 9 6 0 -0.765711 -0.007136 0.250242 10 1 0 -0.860889 0.914039 -0.327997 11 1 0 -0.749098 0.262834 1.307302 12 6 0 -1.995901 -0.848814 -0.015556 13 1 0 -2.102524 -1.090586 -1.072814 14 1 0 -1.995657 -1.765706 0.573400 15 6 0 2.038439 0.595191 1.363824 16 1 0 2.047024 -0.213852 2.095369 17 1 0 1.259916 1.302425 1.655564 18 1 0 2.996169 1.112483 1.407134 19 8 0 1.775823 1.134054 -0.979098 20 1 0 1.170689 1.807194 -0.666042 21 8 0 -3.201004 -0.167431 0.399710 22 8 0 -3.504478 0.805352 -0.410397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089785 0.000000 3 H 1.771141 1.090073 0.000000 4 H 1.766366 1.089271 1.771146 0.000000 5 C 2.157154 1.521987 2.162991 2.154383 0.000000 6 C 2.718279 2.494310 2.752013 3.448957 1.538223 7 H 3.013052 2.689889 2.490959 3.702411 2.151201 8 H 2.429076 2.666554 3.040675 3.660728 2.132986 9 C 4.155792 3.893813 4.190218 4.722170 2.587029 10 H 4.389909 4.208680 4.741219 4.898937 2.813467 11 H 4.760966 4.266996 4.435191 4.994730 2.896220 12 C 5.049102 4.990138 5.143222 5.941025 3.905928 13 H 4.941384 5.117014 5.360511 6.091747 4.198720 14 H 5.275441 5.166423 5.087836 6.173082 4.258677 15 C 3.453252 2.502450 2.765172 2.731060 1.526678 16 H 3.798310 2.801465 2.621276 3.149366 2.171121 17 H 4.301574 3.461257 3.789418 3.713510 2.177388 18 H 3.700258 2.698132 3.049531 2.471369 2.155676 19 O 2.584719 2.342403 3.308221 2.583727 1.426516 20 H 3.506009 3.188348 4.061487 3.418315 1.962713 21 O 6.392338 6.269493 6.460203 7.150305 5.029330 22 O 6.715124 6.677358 7.058525 7.476332 5.373142 6 7 8 9 10 6 C 0.000000 7 H 1.093696 0.000000 8 H 1.092860 1.757270 0.000000 9 C 1.524370 2.151249 2.149081 0.000000 10 H 2.165860 3.062647 2.532428 1.091780 0.000000 11 H 2.168161 2.481005 3.060885 1.091117 1.763737 12 C 2.502799 2.766892 2.684913 1.514080 2.119793 13 H 2.786890 3.174431 2.518227 2.170578 2.472839 14 H 2.785962 2.604265 3.047498 2.170200 3.046514 15 C 2.539915 2.802769 3.458286 3.076707 3.371947 16 H 2.770550 2.592387 3.759807 3.370267 3.949784 17 H 2.835877 3.240126 3.808639 2.791603 2.929705 18 H 3.480101 3.766384 4.270503 4.091905 4.234024 19 O 2.430892 3.356649 2.627911 3.045158 2.724810 20 H 2.703156 3.686984 3.051192 2.807314 2.244841 21 O 3.788594 4.084519 4.051526 2.445135 2.678670 22 O 4.309598 4.869568 4.425096 2.932136 2.647105 11 12 13 14 15 11 H 0.000000 12 C 2.130782 0.000000 13 H 3.054253 1.089778 0.000000 14 H 2.491485 1.089753 1.782478 0.000000 15 C 2.807850 4.501527 5.091820 4.740521 0.000000 16 H 2.943905 4.604826 5.293845 4.589979 1.090771 17 H 2.288705 4.245093 4.947378 4.602528 1.091508 18 H 3.841731 5.549009 6.082790 5.822149 1.089363 19 O 3.515946 4.368762 4.472067 5.004290 2.418393 20 H 3.156693 4.183874 4.390503 4.932299 2.518392 21 O 2.649660 1.445338 2.056016 2.009356 5.381717 22 O 3.291950 2.273316 2.449255 3.139225 5.823741 16 17 18 19 20 16 H 0.000000 17 H 1.764103 0.000000 18 H 1.770228 1.764191 0.000000 19 O 3.367899 2.689972 2.680264 0.000000 20 H 3.532417 2.377521 2.848343 0.957763 0.000000 21 O 5.515361 4.861837 6.407655 5.325766 4.913926 22 O 6.175500 5.216773 6.756934 5.321000 4.788134 21 22 21 O 0.000000 22 O 1.301797 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 -2.822091 1.196954 -1.464611 2 6 0 -2.969267 0.821851 -0.452055 3 1 0 -3.070428 1.671200 0.223690 4 1 0 -3.893953 0.246494 -0.431274 5 6 0 -1.797324 -0.057449 -0.039956 6 6 0 -0.497188 0.760137 -0.125558 7 1 0 -0.597227 1.638214 0.518758 8 1 0 -0.414253 1.125694 -1.152122 9 6 0 0.773411 0.003138 0.243539 10 1 0 0.866547 -0.907168 -0.351988 11 1 0 0.762407 -0.286207 1.295534 12 6 0 2.001431 0.850848 -0.012961 13 1 0 2.102469 1.112098 -1.066126 14 1 0 2.003286 1.756775 0.592724 15 6 0 -2.024487 -0.622483 1.360001 16 1 0 -2.030147 0.172986 2.106310 17 1 0 -1.243818 -1.334131 1.634777 18 1 0 -2.981488 -1.141492 1.398635 19 8 0 -1.773215 -1.117973 -0.993715 20 1 0 -1.165857 -1.796108 -0.696126 21 8 0 3.209274 0.163229 0.383643 22 8 0 3.509579 -0.794200 -0.445708 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5452508 0.6439698 0.6301510 ********************************************************************** 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 -- -19.37632 -19.32354 -19.25495 -10.35534 -10.35359 Alpha occ. eigenvalues -- -10.30250 -10.29520 -10.28331 -10.27621 -1.31046 Alpha occ. eigenvalues -- -1.13377 -0.99154 -0.91788 -0.87126 -0.80117 Alpha occ. eigenvalues -- -0.78169 -0.71770 -0.67244 -0.62236 -0.61322 Alpha occ. eigenvalues -- -0.60117 -0.58624 -0.55923 -0.54667 -0.53722 Alpha occ. eigenvalues -- -0.50179 -0.48873 -0.48033 -0.47256 -0.45849 Alpha occ. eigenvalues -- -0.44667 -0.44171 -0.43301 -0.40945 -0.37369 Alpha occ. eigenvalues -- -0.36900 -0.36015 Alpha virt. eigenvalues -- 0.02672 0.03336 0.03699 0.04050 0.05153 Alpha virt. eigenvalues -- 0.05454 0.05510 0.05883 0.06275 0.07579 Alpha virt. eigenvalues -- 0.08096 0.08261 0.08620 0.10109 0.10722 Alpha virt. eigenvalues -- 0.11057 0.11247 0.11500 0.12056 0.12437 Alpha virt. eigenvalues -- 0.12782 0.13045 0.13688 0.13742 0.14040 Alpha virt. eigenvalues -- 0.14204 0.14961 0.15513 0.16094 0.16408 Alpha virt. eigenvalues -- 0.16934 0.17456 0.17980 0.18715 0.19006 Alpha virt. eigenvalues -- 0.19907 0.20140 0.20371 0.21110 0.21768 Alpha virt. eigenvalues -- 0.22040 0.22658 0.23062 0.23529 0.23744 Alpha virt. eigenvalues -- 0.24500 0.24787 0.24947 0.25658 0.25846 Alpha virt. eigenvalues -- 0.26324 0.26959 0.27493 0.27869 0.28451 Alpha virt. eigenvalues -- 0.28696 0.29066 0.29899 0.30276 0.30863 Alpha virt. eigenvalues -- 0.31061 0.31461 0.31514 0.31757 0.33273 Alpha virt. eigenvalues -- 0.33584 0.34290 0.34630 0.34681 0.35311 Alpha virt. eigenvalues -- 0.36314 0.36494 0.36729 0.37050 0.37506 Alpha virt. eigenvalues -- 0.37683 0.37966 0.38747 0.39013 0.39528 Alpha virt. eigenvalues -- 0.39993 0.40747 0.40956 0.41416 0.41721 Alpha virt. eigenvalues -- 0.42220 0.42442 0.42808 0.43167 0.43546 Alpha virt. eigenvalues -- 0.44310 0.44567 0.44789 0.45211 0.45845 Alpha virt. eigenvalues -- 0.46164 0.46620 0.47164 0.47763 0.48640 Alpha virt. eigenvalues -- 0.49299 0.49528 0.50032 0.50410 0.51526 Alpha virt. eigenvalues -- 0.51963 0.52214 0.52532 0.53203 0.53806 Alpha virt. eigenvalues -- 0.54121 0.54487 0.54783 0.55523 0.55932 Alpha virt. eigenvalues -- 0.56473 0.57250 0.57633 0.58462 0.58858 Alpha virt. eigenvalues -- 0.59418 0.59546 0.60536 0.61217 0.61525 Alpha virt. eigenvalues -- 0.61896 0.62007 0.62786 0.63641 0.64186 Alpha virt. eigenvalues -- 0.65612 0.66432 0.66930 0.67286 0.68074 Alpha virt. eigenvalues -- 0.68776 0.69123 0.70256 0.70831 0.71535 Alpha virt. eigenvalues -- 0.72405 0.73312 0.73647 0.74087 0.74403 Alpha virt. eigenvalues -- 0.75068 0.75316 0.75858 0.76895 0.77097 Alpha virt. eigenvalues -- 0.78695 0.78962 0.79469 0.79834 0.80139 Alpha virt. eigenvalues -- 0.80612 0.81491 0.82399 0.82849 0.83398 Alpha virt. eigenvalues -- 0.84163 0.84483 0.85078 0.85309 0.86120 Alpha virt. eigenvalues -- 0.86631 0.87012 0.87455 0.87728 0.88617 Alpha virt. eigenvalues -- 0.89305 0.90203 0.90787 0.91548 0.91811 Alpha virt. eigenvalues -- 0.91909 0.92982 0.93477 0.94219 0.94569 Alpha virt. eigenvalues -- 0.95244 0.95529 0.96645 0.97079 0.97500 Alpha virt. eigenvalues -- 0.98410 0.98890 0.99388 0.99831 1.00377 Alpha virt. eigenvalues -- 1.01222 1.01509 1.02473 1.03412 1.03751 Alpha virt. eigenvalues -- 1.04462 1.05379 1.06011 1.06505 1.07424 Alpha virt. eigenvalues -- 1.07732 1.08160 1.08593 1.08999 1.09885 Alpha virt. eigenvalues -- 1.10240 1.10876 1.11444 1.11696 1.12436 Alpha virt. eigenvalues -- 1.13416 1.14225 1.15128 1.15393 1.15681 Alpha virt. eigenvalues -- 1.16869 1.17463 1.18725 1.19211 1.19492 Alpha virt. eigenvalues -- 1.20215 1.20535 1.21165 1.21471 1.22419 Alpha virt. eigenvalues -- 1.23691 1.23872 1.24690 1.25699 1.27774 Alpha virt. eigenvalues -- 1.27936 1.28620 1.28921 1.29707 1.30361 Alpha virt. eigenvalues -- 1.31291 1.32669 1.33263 1.33791 1.34771 Alpha virt. eigenvalues -- 1.35179 1.36128 1.36697 1.37497 1.38832 Alpha virt. eigenvalues -- 1.39429 1.39842 1.40722 1.41070 1.41966 Alpha virt. eigenvalues -- 1.42167 1.43632 1.45143 1.45408 1.45532 Alpha virt. eigenvalues -- 1.46761 1.47269 1.48444 1.48673 1.49254 Alpha virt. eigenvalues -- 1.50231 1.51039 1.51781 1.52516 1.53683 Alpha virt. eigenvalues -- 1.53731 1.53999 1.54258 1.55708 1.56359 Alpha virt. eigenvalues -- 1.56876 1.57529 1.57958 1.59374 1.59452 Alpha virt. eigenvalues -- 1.60079 1.60308 1.61252 1.61989 1.63079 Alpha virt. eigenvalues -- 1.63643 1.64183 1.64469 1.64675 1.65520 Alpha virt. eigenvalues -- 1.65909 1.66184 1.66706 1.67194 1.68646 Alpha virt. eigenvalues -- 1.69550 1.69849 1.70108 1.71257 1.72006 Alpha virt. eigenvalues -- 1.72813 1.73299 1.74505 1.74971 1.75534 Alpha virt. eigenvalues -- 1.77018 1.77628 1.78075 1.78960 1.80062 Alpha virt. eigenvalues -- 1.80931 1.81900 1.82438 1.82926 1.83876 Alpha virt. eigenvalues -- 1.85435 1.85815 1.87021 1.87605 1.88325 Alpha virt. eigenvalues -- 1.89022 1.90129 1.90184 1.90656 1.91261 Alpha virt. eigenvalues -- 1.92917 1.93202 1.94183 1.94926 1.96443 Alpha virt. eigenvalues -- 1.97661 1.98312 1.99361 1.99832 2.00703 Alpha virt. eigenvalues -- 2.01063 2.02639 2.03374 2.04300 2.04665 Alpha virt. eigenvalues -- 2.05087 2.06242 2.08756 2.09237 2.09447 Alpha virt. eigenvalues -- 2.10024 2.11149 2.12001 2.13055 2.13484 Alpha virt. eigenvalues -- 2.14650 2.15362 2.16891 2.17519 2.18084 Alpha virt. eigenvalues -- 2.18596 2.19266 2.20331 2.21078 2.21991 Alpha virt. eigenvalues -- 2.22988 2.25067 2.26293 2.26907 2.27159 Alpha virt. eigenvalues -- 2.27519 2.29980 2.30212 2.32225 2.33097 Alpha virt. eigenvalues -- 2.34746 2.35800 2.36478 2.38444 2.39092 Alpha virt. eigenvalues -- 2.39536 2.40531 2.41082 2.42088 2.44745 Alpha virt. eigenvalues -- 2.47213 2.48414 2.49907 2.51448 2.52848 Alpha virt. eigenvalues -- 2.54857 2.56929 2.57920 2.58957 2.60933 Alpha virt. eigenvalues -- 2.62156 2.64361 2.67426 2.68101 2.70243 Alpha virt. eigenvalues -- 2.71633 2.72612 2.74488 2.74843 2.78182 Alpha virt. eigenvalues -- 2.79599 2.82448 2.84190 2.87985 2.90120 Alpha virt. eigenvalues -- 2.90437 2.91827 2.92177 2.93192 2.98052 Alpha virt. eigenvalues -- 3.00166 3.01039 3.02018 3.04348 3.05043 Alpha virt. eigenvalues -- 3.06712 3.09439 3.12503 3.15937 3.17766 Alpha virt. eigenvalues -- 3.20423 3.23598 3.26013 3.26834 3.27612 Alpha virt. eigenvalues -- 3.29410 3.30137 3.32164 3.33161 3.34387 Alpha virt. eigenvalues -- 3.36437 3.37015 3.38017 3.38447 3.39967 Alpha virt. eigenvalues -- 3.41545 3.44124 3.45167 3.45673 3.48232 Alpha virt. eigenvalues -- 3.49762 3.50439 3.50869 3.53047 3.53851 Alpha virt. eigenvalues -- 3.54108 3.55228 3.55596 3.55985 3.57274 Alpha virt. eigenvalues -- 3.58171 3.60544 3.61575 3.62314 3.62726 Alpha virt. eigenvalues -- 3.64347 3.65597 3.66428 3.66858 3.69089 Alpha virt. eigenvalues -- 3.69868 3.70506 3.71959 3.72318 3.74186 Alpha virt. eigenvalues -- 3.74599 3.75861 3.76068 3.76939 3.78012 Alpha virt. eigenvalues -- 3.79258 3.80665 3.81160 3.83032 3.83529 Alpha virt. eigenvalues -- 3.84441 3.85529 3.86882 3.88846 3.89871 Alpha virt. eigenvalues -- 3.91265 3.91813 3.92497 3.93132 3.95169 Alpha virt. eigenvalues -- 3.97340 3.97877 3.99742 4.01581 4.02454 Alpha virt. eigenvalues -- 4.02916 4.04739 4.06113 4.06975 4.07609 Alpha virt. eigenvalues -- 4.08566 4.10547 4.12138 4.12537 4.14273 Alpha virt. eigenvalues -- 4.14655 4.15818 4.17596 4.17870 4.18833 Alpha virt. eigenvalues -- 4.19532 4.23142 4.25107 4.26112 4.27125 Alpha virt. eigenvalues -- 4.28184 4.28447 4.30406 4.32430 4.33597 Alpha virt. eigenvalues -- 4.33910 4.35804 4.36376 4.39478 4.39856 Alpha virt. eigenvalues -- 4.41155 4.42219 4.44083 4.44916 4.45953 Alpha virt. eigenvalues -- 4.49600 4.50346 4.51411 4.52310 4.53020 Alpha virt. eigenvalues -- 4.53433 4.55905 4.56769 4.57661 4.58242 Alpha virt. eigenvalues -- 4.59934 4.60467 4.63537 4.64052 4.64610 Alpha virt. eigenvalues -- 4.66413 4.69216 4.69945 4.72974 4.73558 Alpha virt. eigenvalues -- 4.74165 4.75573 4.77036 4.78303 4.79107 Alpha virt. eigenvalues -- 4.81536 4.82158 4.85049 4.87334 4.89065 Alpha virt. eigenvalues -- 4.90103 4.91373 4.92502 4.94018 4.95167 Alpha virt. eigenvalues -- 4.96498 4.97436 5.00420 5.03150 5.05169 Alpha virt. eigenvalues -- 5.06056 5.06663 5.06876 5.08624 5.09260 Alpha virt. eigenvalues -- 5.10249 5.12202 5.12840 5.14861 5.16195 Alpha virt. eigenvalues -- 5.16597 5.18123 5.19685 5.20769 5.21877 Alpha virt. eigenvalues -- 5.24481 5.25915 5.26323 5.28540 5.29631 Alpha virt. eigenvalues -- 5.31366 5.33307 5.34242 5.36632 5.38515 Alpha virt. eigenvalues -- 5.39530 5.41804 5.42872 5.44077 5.46915 Alpha virt. eigenvalues -- 5.48741 5.49338 5.50641 5.52394 5.55670 Alpha virt. eigenvalues -- 5.57510 5.58689 5.59126 5.61667 5.64095 Alpha virt. eigenvalues -- 5.66442 5.67695 5.71224 5.75277 5.77766 Alpha virt. eigenvalues -- 5.80204 5.84574 5.86149 5.87821 5.88905 Alpha virt. eigenvalues -- 5.89405 5.92051 5.93789 5.95333 5.96867 Alpha virt. eigenvalues -- 5.98323 6.01172 6.05955 6.06114 6.09443 Alpha virt. eigenvalues -- 6.11844 6.16585 6.16969 6.19500 6.20896 Alpha virt. eigenvalues -- 6.24868 6.33113 6.39247 6.42809 6.44969 Alpha virt. eigenvalues -- 6.47926 6.49339 6.57116 6.57635 6.59982 Alpha virt. eigenvalues -- 6.60903 6.63196 6.63809 6.67215 6.68475 Alpha virt. eigenvalues -- 6.70816 6.74391 6.76215 6.77843 6.78111 Alpha virt. eigenvalues -- 6.82166 6.87663 6.91206 6.95123 7.07182 Alpha virt. eigenvalues -- 7.08585 7.10025 7.16897 7.18373 7.23229 Alpha virt. eigenvalues -- 7.23820 7.26231 7.32794 7.37974 7.43526 Alpha virt. eigenvalues -- 7.55024 7.66768 7.75664 7.91885 7.96802 Alpha virt. eigenvalues -- 8.24822 8.33793 13.24258 14.74658 16.75640 Alpha virt. eigenvalues -- 17.34524 17.63706 17.74019 18.13416 18.40126 Alpha virt. eigenvalues -- 19.38994 Beta occ. eigenvalues -- -19.36746 -19.30671 -19.25495 -10.35569 -10.35358 Beta occ. eigenvalues -- -10.30220 -10.29522 -10.28331 -10.27621 -1.28218 Beta occ. eigenvalues -- -1.13376 -0.96342 -0.91346 -0.86542 -0.80114 Beta occ. eigenvalues -- -0.77471 -0.71239 -0.67192 -0.61005 -0.60773 Beta occ. eigenvalues -- -0.58453 -0.56717 -0.54464 -0.54379 -0.52896 Beta occ. eigenvalues -- -0.49264 -0.48573 -0.47433 -0.45940 -0.45394 Beta occ. eigenvalues -- -0.44497 -0.44052 -0.42857 -0.40750 -0.36676 Beta occ. eigenvalues -- -0.35058 Beta virt. eigenvalues -- -0.03357 0.02685 0.03365 0.03697 0.04102 Beta virt. eigenvalues -- 0.05207 0.05483 0.05511 0.05903 0.06324 Beta virt. eigenvalues -- 0.07602 0.08121 0.08351 0.08699 0.10122 Beta virt. eigenvalues -- 0.10770 0.11064 0.11257 0.11522 0.12072 Beta virt. eigenvalues -- 0.12477 0.12801 0.13146 0.13712 0.13852 Beta virt. eigenvalues -- 0.14082 0.14242 0.15050 0.15577 0.16124 Beta virt. eigenvalues -- 0.16431 0.17013 0.17665 0.17988 0.18784 Beta virt. eigenvalues -- 0.19108 0.19948 0.20188 0.20478 0.21249 Beta virt. eigenvalues -- 0.21822 0.22092 0.22829 0.23097 0.23591 Beta virt. eigenvalues -- 0.23831 0.24666 0.24961 0.25174 0.25709 Beta virt. eigenvalues -- 0.26197 0.26354 0.27089 0.27868 0.28070 Beta virt. eigenvalues -- 0.28471 0.28700 0.29193 0.29926 0.30296 Beta virt. eigenvalues -- 0.30880 0.31078 0.31498 0.31549 0.32012 Beta virt. eigenvalues -- 0.33346 0.33606 0.34304 0.34652 0.34717 Beta virt. eigenvalues -- 0.35358 0.36334 0.36512 0.36769 0.37088 Beta virt. eigenvalues -- 0.37523 0.37720 0.37987 0.38779 0.39045 Beta virt. eigenvalues -- 0.39541 0.40019 0.40763 0.40967 0.41432 Beta virt. eigenvalues -- 0.41746 0.42223 0.42488 0.42829 0.43214 Beta virt. eigenvalues -- 0.43551 0.44370 0.44693 0.44822 0.45217 Beta virt. eigenvalues -- 0.45878 0.46222 0.46647 0.47193 0.47767 Beta virt. eigenvalues -- 0.48659 0.49358 0.49549 0.50042 0.50422 Beta virt. eigenvalues -- 0.51538 0.51967 0.52227 0.52576 0.53224 Beta virt. eigenvalues -- 0.53842 0.54135 0.54499 0.54797 0.55589 Beta virt. eigenvalues -- 0.55968 0.56484 0.57355 0.57673 0.58486 Beta virt. eigenvalues -- 0.58887 0.59455 0.59613 0.60561 0.61242 Beta virt. eigenvalues -- 0.61562 0.61931 0.62049 0.62815 0.63665 Beta virt. eigenvalues -- 0.64255 0.65638 0.66489 0.66964 0.67353 Beta virt. eigenvalues -- 0.68106 0.68804 0.69222 0.70308 0.70883 Beta virt. eigenvalues -- 0.71595 0.72513 0.73343 0.73699 0.74092 Beta virt. eigenvalues -- 0.74429 0.75102 0.75692 0.75950 0.76979 Beta virt. eigenvalues -- 0.77262 0.78852 0.79007 0.79503 0.79887 Beta virt. eigenvalues -- 0.80335 0.80681 0.81595 0.82430 0.82859 Beta virt. eigenvalues -- 0.83486 0.84213 0.84507 0.85224 0.85457 Beta virt. eigenvalues -- 0.86275 0.86725 0.87115 0.87490 0.87839 Beta virt. eigenvalues -- 0.88664 0.89456 0.90241 0.90931 0.91595 Beta virt. eigenvalues -- 0.91868 0.92088 0.93120 0.93618 0.94255 Beta virt. eigenvalues -- 0.94652 0.95323 0.95573 0.96710 0.97109 Beta virt. eigenvalues -- 0.97556 0.98450 0.99015 0.99483 0.99867 Beta virt. eigenvalues -- 1.00511 1.01290 1.01596 1.02549 1.03432 Beta virt. eigenvalues -- 1.03823 1.04517 1.05535 1.06128 1.06609 Beta virt. eigenvalues -- 1.07457 1.07776 1.08233 1.08711 1.09090 Beta virt. eigenvalues -- 1.09975 1.10272 1.10895 1.11474 1.11787 Beta virt. eigenvalues -- 1.12480 1.13442 1.14265 1.15149 1.15424 Beta virt. eigenvalues -- 1.15712 1.16905 1.17470 1.18769 1.19218 Beta virt. eigenvalues -- 1.19518 1.20279 1.20580 1.21354 1.21551 Beta virt. eigenvalues -- 1.22462 1.23718 1.23976 1.24707 1.25861 Beta virt. eigenvalues -- 1.27828 1.27955 1.28642 1.28969 1.29708 Beta virt. eigenvalues -- 1.30401 1.31431 1.32769 1.33353 1.33860 Beta virt. eigenvalues -- 1.34781 1.35253 1.36224 1.36714 1.37584 Beta virt. eigenvalues -- 1.38963 1.39445 1.39879 1.40763 1.41145 Beta virt. eigenvalues -- 1.42108 1.42264 1.43659 1.45217 1.45433 Beta virt. eigenvalues -- 1.45636 1.46774 1.47428 1.48518 1.48740 Beta virt. eigenvalues -- 1.49313 1.50333 1.51080 1.51828 1.52568 Beta virt. eigenvalues -- 1.53731 1.53862 1.54056 1.54295 1.55749 Beta virt. eigenvalues -- 1.56402 1.56932 1.57561 1.58002 1.59419 Beta virt. eigenvalues -- 1.59496 1.60132 1.60374 1.61292 1.62038 Beta virt. eigenvalues -- 1.63093 1.63726 1.64211 1.64512 1.64715 Beta virt. eigenvalues -- 1.65578 1.65938 1.66244 1.66813 1.67235 Beta virt. eigenvalues -- 1.68689 1.69613 1.69944 1.70132 1.71303 Beta virt. eigenvalues -- 1.72038 1.72870 1.73338 1.74563 1.75026 Beta virt. eigenvalues -- 1.75563 1.77136 1.77655 1.78093 1.79046 Beta virt. eigenvalues -- 1.80148 1.81027 1.81918 1.82565 1.83064 Beta virt. eigenvalues -- 1.84056 1.85463 1.86018 1.87119 1.87675 Beta virt. eigenvalues -- 1.88478 1.89138 1.90168 1.90253 1.90769 Beta virt. eigenvalues -- 1.91497 1.93027 1.93280 1.94295 1.95025 Beta virt. eigenvalues -- 1.96523 1.97733 1.98398 1.99493 1.99904 Beta virt. eigenvalues -- 2.00840 2.01317 2.02846 2.03467 2.04400 Beta virt. eigenvalues -- 2.05009 2.05250 2.06403 2.09058 2.09395 Beta virt. eigenvalues -- 2.09667 2.10396 2.11861 2.12409 2.13118 Beta virt. eigenvalues -- 2.13671 2.15178 2.15504 2.17156 2.17937 Beta virt. eigenvalues -- 2.18318 2.19322 2.19517 2.20609 2.21415 Beta virt. eigenvalues -- 2.22288 2.23536 2.25604 2.26428 2.27053 Beta virt. eigenvalues -- 2.27543 2.27772 2.30262 2.30577 2.32396 Beta virt. eigenvalues -- 2.33471 2.34905 2.35983 2.36712 2.38943 Beta virt. eigenvalues -- 2.39280 2.39711 2.40729 2.41203 2.42372 Beta virt. eigenvalues -- 2.44823 2.47515 2.48567 2.50043 2.51826 Beta virt. eigenvalues -- 2.53206 2.55022 2.57115 2.58056 2.59246 Beta virt. eigenvalues -- 2.61176 2.62400 2.64438 2.67710 2.68221 Beta virt. eigenvalues -- 2.70433 2.71812 2.72724 2.74751 2.74980 Beta virt. eigenvalues -- 2.78623 2.79892 2.82719 2.84419 2.88361 Beta virt. eigenvalues -- 2.90464 2.90565 2.92125 2.92636 2.93424 Beta virt. eigenvalues -- 2.98352 3.00672 3.01233 3.02091 3.04546 Beta virt. eigenvalues -- 3.05106 3.06798 3.09499 3.12614 3.16579 Beta virt. eigenvalues -- 3.18022 3.20493 3.24085 3.26246 3.27362 Beta virt. eigenvalues -- 3.27770 3.29474 3.30292 3.32232 3.33236 Beta virt. eigenvalues -- 3.34667 3.36513 3.37226 3.38298 3.38520 Beta virt. eigenvalues -- 3.40033 3.41878 3.44193 3.45215 3.45766 Beta virt. eigenvalues -- 3.48266 3.49795 3.50615 3.50964 3.53099 Beta virt. eigenvalues -- 3.53884 3.54140 3.55280 3.55656 3.56042 Beta virt. eigenvalues -- 3.57310 3.58204 3.60614 3.61613 3.62325 Beta virt. eigenvalues -- 3.62752 3.64365 3.65618 3.66463 3.66900 Beta virt. eigenvalues -- 3.69119 3.69883 3.70540 3.71992 3.72374 Beta virt. eigenvalues -- 3.74214 3.74620 3.75890 3.76195 3.76989 Beta virt. eigenvalues -- 3.78043 3.79277 3.80738 3.81171 3.83087 Beta virt. eigenvalues -- 3.83571 3.84495 3.85568 3.86920 3.88891 Beta virt. eigenvalues -- 3.89907 3.91324 3.91922 3.92537 3.93157 Beta virt. eigenvalues -- 3.95195 3.97425 3.97953 3.99782 4.01700 Beta virt. eigenvalues -- 4.02474 4.02973 4.04919 4.06245 4.07033 Beta virt. eigenvalues -- 4.07713 4.08607 4.10602 4.12168 4.12589 Beta virt. eigenvalues -- 4.14407 4.14730 4.15922 4.17674 4.17945 Beta virt. eigenvalues -- 4.18874 4.19572 4.23380 4.25328 4.26419 Beta virt. eigenvalues -- 4.27699 4.28370 4.28609 4.30453 4.32537 Beta virt. eigenvalues -- 4.33745 4.34836 4.36029 4.37746 4.39871 Beta virt. eigenvalues -- 4.40438 4.41295 4.42365 4.44116 4.45000 Beta virt. eigenvalues -- 4.45985 4.49715 4.50442 4.51611 4.52715 Beta virt. eigenvalues -- 4.53182 4.53726 4.56021 4.56809 4.57806 Beta virt. eigenvalues -- 4.58334 4.60079 4.60685 4.63637 4.64103 Beta virt. eigenvalues -- 4.64717 4.66758 4.69791 4.70396 4.73201 Beta virt. eigenvalues -- 4.73665 4.74184 4.76037 4.77199 4.78387 Beta virt. eigenvalues -- 4.79162 4.81629 4.82513 4.85186 4.87393 Beta virt. eigenvalues -- 4.89088 4.90197 4.91404 4.92649 4.94164 Beta virt. eigenvalues -- 4.95198 4.96520 4.97476 5.00581 5.03218 Beta virt. eigenvalues -- 5.05260 5.06136 5.06696 5.06931 5.08678 Beta virt. eigenvalues -- 5.09366 5.10285 5.12231 5.12909 5.14908 Beta virt. eigenvalues -- 5.16262 5.16629 5.18141 5.19722 5.20823 Beta virt. eigenvalues -- 5.21934 5.24524 5.25932 5.26384 5.28589 Beta virt. eigenvalues -- 5.29666 5.31392 5.33333 5.34267 5.36649 Beta virt. eigenvalues -- 5.38540 5.39546 5.41849 5.42908 5.44114 Beta virt. eigenvalues -- 5.46941 5.48792 5.49552 5.50662 5.52415 Beta virt. eigenvalues -- 5.55820 5.57548 5.58733 5.59195 5.61771 Beta virt. eigenvalues -- 5.64186 5.66719 5.67740 5.71400 5.75484 Beta virt. eigenvalues -- 5.77840 5.80298 5.84614 5.86845 5.88678 Beta virt. eigenvalues -- 5.89306 5.90303 5.92251 5.94052 5.95365 Beta virt. eigenvalues -- 5.97168 5.98779 6.01195 6.05973 6.07112 Beta virt. eigenvalues -- 6.09485 6.12256 6.16780 6.18361 6.21378 Beta virt. eigenvalues -- 6.24398 6.28333 6.33617 6.39478 6.44896 Beta virt. eigenvalues -- 6.46133 6.49280 6.50254 6.57553 6.59206 Beta virt. eigenvalues -- 6.60710 6.61055 6.63608 6.64783 6.67572 Beta virt. eigenvalues -- 6.70198 6.70909 6.76565 6.78155 6.80908 Beta virt. eigenvalues -- 6.81362 6.83661 6.89168 6.94649 6.98321 Beta virt. eigenvalues -- 7.07282 7.08715 7.14014 7.18128 7.19080 Beta virt. eigenvalues -- 7.24564 7.25966 7.26748 7.34061 7.38181 Beta virt. eigenvalues -- 7.46491 7.55060 7.66779 7.76640 7.93156 Beta virt. eigenvalues -- 7.96812 8.25860 8.33797 13.27204 14.76072 Beta virt. eigenvalues -- 16.75641 17.34524 17.63724 17.74020 18.13419 Beta virt. eigenvalues -- 18.40131 19.38998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.388569 0.477803 0.015286 0.000472 -0.051239 -0.043476 2 C 0.477803 7.066004 0.447643 0.435659 -0.731598 0.022767 3 H 0.015286 0.447643 0.367787 -0.008341 -0.105043 0.012314 4 H 0.000472 0.435659 -0.008341 0.399009 -0.035772 -0.007267 5 C -0.051239 -0.731598 -0.105043 -0.035772 6.300706 -0.506246 6 C -0.043476 0.022767 0.012314 -0.007267 -0.506246 6.585796 7 H -0.002158 0.019764 -0.006598 0.005514 -0.011352 0.339092 8 H -0.037459 -0.159287 -0.008516 -0.010403 -0.132952 0.467109 9 C 0.007585 -0.001321 0.001733 0.001863 0.086271 -0.085390 10 H 0.001566 0.011079 0.001758 -0.000913 -0.091642 0.039382 11 H 0.000349 -0.007379 0.001137 -0.001566 0.008387 -0.071110 12 C -0.001355 -0.016558 -0.000009 0.000197 -0.049585 -0.018279 13 H 0.000297 0.002156 -0.000021 0.000191 0.007088 -0.003150 14 H -0.000306 -0.002534 0.000136 -0.000179 0.003910 -0.018125 15 C 0.003083 -0.070213 -0.011027 -0.021724 -0.195992 -0.100672 16 H -0.002886 -0.038918 -0.003016 -0.001074 0.033987 -0.008349 17 H 0.002439 0.018598 -0.000739 0.002224 -0.060417 -0.071112 18 H -0.002992 -0.018444 -0.001122 -0.015811 -0.094048 0.029890 19 O 0.014711 0.015575 0.006394 0.007624 -0.800198 0.318584 20 H -0.005787 -0.058980 -0.003328 -0.001377 0.115189 -0.052262 21 O 0.000026 0.000561 -0.000020 0.000048 -0.007955 0.001929 22 O 0.000027 0.000560 -0.000007 0.000069 0.006124 -0.016840 7 8 9 10 11 12 1 H -0.002158 -0.037459 0.007585 0.001566 0.000349 -0.001355 2 C 0.019764 -0.159287 -0.001321 0.011079 -0.007379 -0.016558 3 H -0.006598 -0.008516 0.001733 0.001758 0.001137 -0.000009 4 H 0.005514 -0.010403 0.001863 -0.000913 -0.001566 0.000197 5 C -0.011352 -0.132952 0.086271 -0.091642 0.008387 -0.049585 6 C 0.339092 0.467109 -0.085390 0.039382 -0.071110 -0.018279 7 H 0.725002 -0.170230 -0.044230 -0.001130 -0.096349 -0.015254 8 H -0.170230 0.845731 -0.221599 0.004419 0.076888 -0.029883 9 C -0.044230 -0.221599 6.100092 0.315482 0.253203 -0.220737 10 H -0.001130 0.004419 0.315482 0.549610 0.017555 -0.059253 11 H -0.096349 0.076888 0.253203 0.017555 0.849134 -0.067956 12 C -0.015254 -0.029883 -0.220737 -0.059253 -0.067956 6.147104 13 H -0.002467 -0.009396 0.003291 -0.032293 -0.001122 0.380174 14 H -0.021639 0.005010 0.008518 0.016322 0.006605 0.314432 15 C -0.009515 0.019785 -0.018610 -0.015145 -0.022605 0.001536 16 H -0.020489 0.011064 0.000920 -0.001599 0.004831 0.004233 17 H 0.009795 -0.015157 0.022574 -0.016080 -0.052968 0.004156 18 H 0.001269 0.007263 -0.000485 0.001679 0.007770 -0.002980 19 O 0.007899 -0.007043 -0.019801 0.036330 0.004052 0.011579 20 H -0.007029 0.021516 0.000188 -0.028944 0.003177 -0.000178 21 O 0.005683 -0.001087 0.078716 -0.005842 -0.039770 -0.067520 22 O -0.001471 -0.002553 0.012932 -0.024159 -0.034708 -0.028502 13 14 15 16 17 18 1 H 0.000297 -0.000306 0.003083 -0.002886 0.002439 -0.002992 2 C 0.002156 -0.002534 -0.070213 -0.038918 0.018598 -0.018444 3 H -0.000021 0.000136 -0.011027 -0.003016 -0.000739 -0.001122 4 H 0.000191 -0.000179 -0.021724 -0.001074 0.002224 -0.015811 5 C 0.007088 0.003910 -0.195992 0.033987 -0.060417 -0.094048 6 C -0.003150 -0.018125 -0.100672 -0.008349 -0.071112 0.029890 7 H -0.002467 -0.021639 -0.009515 -0.020489 0.009795 0.001269 8 H -0.009396 0.005010 0.019785 0.011064 -0.015157 0.007263 9 C 0.003291 0.008518 -0.018610 0.000920 0.022574 -0.000485 10 H -0.032293 0.016322 -0.015145 -0.001599 -0.016080 0.001679 11 H -0.001122 0.006605 -0.022605 0.004831 -0.052968 0.007770 12 C 0.380174 0.314432 0.001536 0.004233 0.004156 -0.002980 13 H 0.438687 -0.041087 -0.000379 -0.000123 0.000033 -0.000062 14 H -0.041087 0.438728 0.001152 0.000478 -0.000997 0.000015 15 C -0.000379 0.001152 6.481137 0.377519 0.394396 0.489087 16 H -0.000123 0.000478 0.377519 0.368022 -0.001157 -0.013281 17 H 0.000033 -0.000997 0.394396 -0.001157 0.465529 -0.043294 18 H -0.000062 0.000015 0.489087 -0.013281 -0.043294 0.482079 19 O -0.001944 0.000893 0.060005 -0.001311 0.002667 -0.007710 20 H -0.000344 0.000046 0.018005 -0.002591 0.016595 0.002037 21 O -0.070478 0.044688 0.001385 0.000137 0.001175 -0.000123 22 O 0.034049 -0.000011 0.000499 0.000049 0.000979 -0.000024 19 20 21 22 1 H 0.014711 -0.005787 0.000026 0.000027 2 C 0.015575 -0.058980 0.000561 0.000560 3 H 0.006394 -0.003328 -0.000020 -0.000007 4 H 0.007624 -0.001377 0.000048 0.000069 5 C -0.800198 0.115189 -0.007955 0.006124 6 C 0.318584 -0.052262 0.001929 -0.016840 7 H 0.007899 -0.007029 0.005683 -0.001471 8 H -0.007043 0.021516 -0.001087 -0.002553 9 C -0.019801 0.000188 0.078716 0.012932 10 H 0.036330 -0.028944 -0.005842 -0.024159 11 H 0.004052 0.003177 -0.039770 -0.034708 12 C 0.011579 -0.000178 -0.067520 -0.028502 13 H -0.001944 -0.000344 -0.070478 0.034049 14 H 0.000893 0.000046 0.044688 -0.000011 15 C 0.060005 0.018005 0.001385 0.000499 16 H -0.001311 -0.002591 0.000137 0.000049 17 H 0.002667 0.016595 0.001175 0.000979 18 H -0.007710 0.002037 -0.000123 -0.000024 19 O 9.195587 0.081043 -0.000218 -0.000778 20 H 0.081043 0.754824 0.000530 0.000469 21 O -0.000218 0.000530 8.563536 -0.286286 22 O -0.000778 0.000469 -0.286286 8.682304 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000214 0.000933 -0.000129 0.000157 -0.000745 0.000861 2 C 0.000933 0.012758 -0.000624 0.000671 -0.005312 0.001974 3 H -0.000129 -0.000624 0.000284 0.000153 -0.000377 0.000620 4 H 0.000157 0.000671 0.000153 0.000046 -0.000892 0.000683 5 C -0.000745 -0.005312 -0.000377 -0.000892 0.013929 -0.008388 6 C 0.000861 0.001974 0.000620 0.000683 -0.008388 0.039925 7 H 0.000780 0.011844 -0.000449 -0.000361 0.001358 0.020312 8 H -0.001480 -0.015372 0.000020 0.000268 0.005907 -0.032803 9 C -0.000039 0.001745 0.000081 -0.000497 0.011221 0.008082 10 H -0.000163 -0.002068 -0.000013 0.000028 -0.005161 -0.002035 11 H -0.000320 -0.003811 -0.000133 -0.000062 -0.010955 -0.031026 12 C 0.000041 -0.000648 0.000157 -0.000106 0.001488 -0.000686 13 H 0.000084 0.000551 -0.000004 0.000018 0.001034 0.001070 14 H -0.000071 -0.000509 -0.000039 -0.000015 -0.001462 -0.005698 15 C -0.000070 -0.000628 0.000311 0.000045 -0.000842 0.004462 16 H -0.000074 -0.001269 0.000106 -0.000032 -0.001566 -0.001078 17 H 0.000170 0.002935 0.000019 -0.000030 0.000319 0.005046 18 H -0.000073 -0.000984 -0.000036 -0.000084 0.001675 -0.002418 19 O -0.000064 -0.001475 0.000044 -0.000046 -0.001347 0.001245 20 H -0.000052 -0.000827 -0.000017 -0.000020 -0.001781 0.001597 21 O 0.000002 -0.000077 0.000019 -0.000020 -0.000338 -0.001985 22 O 0.000016 0.000177 0.000003 0.000006 0.000945 0.000483 7 8 9 10 11 12 1 H 0.000780 -0.001480 -0.000039 -0.000163 -0.000320 0.000041 2 C 0.011844 -0.015372 0.001745 -0.002068 -0.003811 -0.000648 3 H -0.000449 0.000020 0.000081 -0.000013 -0.000133 0.000157 4 H -0.000361 0.000268 -0.000497 0.000028 -0.000062 -0.000106 5 C 0.001358 0.005907 0.011221 -0.005161 -0.010955 0.001488 6 C 0.020312 -0.032803 0.008082 -0.002035 -0.031026 -0.000686 7 H 0.072186 -0.047616 -0.007769 -0.004625 -0.023823 -0.012175 8 H -0.047616 0.065526 -0.018663 0.007683 0.016272 0.017921 9 C -0.007769 -0.018663 0.107025 -0.012388 -0.074266 0.020221 10 H -0.004625 0.007683 -0.012388 0.009550 0.005104 0.002627 11 H -0.023823 0.016272 -0.074266 0.005104 0.090996 0.022749 12 C -0.012175 0.017921 0.020221 0.002627 0.022749 -0.086170 13 H 0.005642 -0.007134 0.006230 -0.001697 -0.011739 0.007599 14 H -0.007382 0.004584 -0.014911 0.000917 0.009794 0.020151 15 C -0.003141 0.002029 -0.002511 -0.000872 0.000140 -0.000375 16 H -0.005279 0.002202 0.002846 0.000618 0.003127 0.000380 17 H 0.000806 -0.001120 -0.003502 -0.000530 -0.002877 -0.001546 18 H 0.001451 -0.000664 0.000480 -0.000419 -0.000441 0.000137 19 O -0.001469 0.002067 -0.001417 0.001032 0.001030 0.000078 20 H -0.001671 0.002990 -0.003931 0.001469 0.002769 -0.000556 21 O -0.000641 -0.000149 -0.018283 -0.000862 0.034293 -0.023225 22 O 0.000510 -0.000144 0.007845 0.005788 -0.018373 0.019113 13 14 15 16 17 18 1 H 0.000084 -0.000071 -0.000070 -0.000074 0.000170 -0.000073 2 C 0.000551 -0.000509 -0.000628 -0.001269 0.002935 -0.000984 3 H -0.000004 -0.000039 0.000311 0.000106 0.000019 -0.000036 4 H 0.000018 -0.000015 0.000045 -0.000032 -0.000030 -0.000084 5 C 0.001034 -0.001462 -0.000842 -0.001566 0.000319 0.001675 6 C 0.001070 -0.005698 0.004462 -0.001078 0.005046 -0.002418 7 H 0.005642 -0.007382 -0.003141 -0.005279 0.000806 0.001451 8 H -0.007134 0.004584 0.002029 0.002202 -0.001120 -0.000664 9 C 0.006230 -0.014911 -0.002511 0.002846 -0.003502 0.000480 10 H -0.001697 0.000917 -0.000872 0.000618 -0.000530 -0.000419 11 H -0.011739 0.009794 0.000140 0.003127 -0.002877 -0.000441 12 C 0.007599 0.020151 -0.000375 0.000380 -0.001546 0.000137 13 H 0.003184 -0.005212 -0.000192 -0.000089 0.000146 -0.000008 14 H -0.005212 0.007371 0.000280 0.000104 0.000010 0.000022 15 C -0.000192 0.000280 0.002607 -0.000582 0.000334 0.000049 16 H -0.000089 0.000104 -0.000582 0.004804 -0.003125 -0.001815 17 H 0.000146 0.000010 0.000334 -0.003125 0.003753 0.001959 18 H -0.000008 0.000022 0.000049 -0.001815 0.001959 0.001582 19 O -0.000033 0.000012 -0.000226 0.000569 -0.001298 -0.000341 20 H -0.000083 0.000047 -0.000522 0.000336 -0.001227 -0.000110 21 O 0.007459 -0.006437 0.000189 0.000046 -0.000494 0.000068 22 O -0.011464 0.002733 -0.000282 -0.000053 0.000182 -0.000024 19 20 21 22 1 H -0.000064 -0.000052 0.000002 0.000016 2 C -0.001475 -0.000827 -0.000077 0.000177 3 H 0.000044 -0.000017 0.000019 0.000003 4 H -0.000046 -0.000020 -0.000020 0.000006 5 C -0.001347 -0.001781 -0.000338 0.000945 6 C 0.001245 0.001597 -0.001985 0.000483 7 H -0.001469 -0.001671 -0.000641 0.000510 8 H 0.002067 0.002990 -0.000149 -0.000144 9 C -0.001417 -0.003931 -0.018283 0.007845 10 H 0.001032 0.001469 -0.000862 0.005788 11 H 0.001030 0.002769 0.034293 -0.018373 12 C 0.000078 -0.000556 -0.023225 0.019113 13 H -0.000033 -0.000083 0.007459 -0.011464 14 H 0.000012 0.000047 -0.006437 0.002733 15 C -0.000226 -0.000522 0.000189 -0.000282 16 H 0.000569 0.000336 0.000046 -0.000053 17 H -0.001298 -0.001227 -0.000494 0.000182 18 H -0.000341 -0.000110 0.000068 -0.000024 19 O 0.001082 0.000714 -0.000001 0.000036 20 H 0.000714 0.001202 0.000007 -0.000345 21 O -0.000001 0.000007 0.456650 -0.157552 22 O 0.000036 -0.000345 -0.157552 0.854762 Mulliken charges and spin densities: 1 2 1 H 0.235447 -0.000023 2 C -1.412937 -0.000018 3 H 0.293599 -0.000006 4 H 0.251556 -0.000091 5 C 2.312378 -0.001291 6 C -0.814586 0.000243 7 H 0.295893 -0.001512 8 H 0.346781 0.002326 9 C -0.281194 0.007597 10 H 0.281817 0.003982 11 H 0.162445 0.008447 12 C -0.285360 -0.012827 13 H 0.296901 -0.004640 14 H 0.243944 0.004289 15 C -1.381705 0.000203 16 H 0.293556 0.000176 17 H 0.320760 -0.000071 18 H 0.179286 0.000004 19 O -0.923941 0.000191 20 H 0.147200 -0.000011 21 O -0.219116 0.288670 22 O -0.342722 0.704361 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.632335 -0.000138 5 C 2.312378 -0.001291 6 C -0.171912 0.001057 9 C 0.163068 0.020027 12 C 0.255485 -0.013177 15 C -0.588104 0.000312 19 O -0.776741 0.000180 21 O -0.219116 0.288670 22 O -0.342722 0.704361 Electronic spatial extent (au): = 1849.7906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7492 Y= 1.8124 Z= 1.5111 Tot= 2.9373 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.4524 YY= -53.5136 ZZ= -57.7459 XY= 2.7730 XZ= -3.0154 YZ= -1.6519 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2151 YY= 6.7237 ZZ= 2.4914 XY= 2.7730 XZ= -3.0154 YZ= -1.6519 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.1775 YYY= -9.7311 ZZZ= -1.1481 XYY= 7.7669 XXY= 17.7740 XXZ= 4.8692 XZZ= 10.1354 YZZ= 2.6231 YYZ= 0.3085 XYZ= 1.8251 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1980.8950 YYYY= -263.6269 ZZZZ= -247.5704 XXXY= 44.3733 XXXZ= -10.2746 YYYX= 8.2293 YYYZ= 13.4575 ZZZX= 0.8084 ZZZY= 1.4524 XXYY= -356.2281 XXZZ= -350.8603 YYZZ= -85.2573 XXYZ= -12.7295 YYXZ= -1.3425 ZZXY= -5.3767 N-N= 4.809161927483D+02 E-N=-2.041747040877D+03 KE= 4.593159127898D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00299 0.00107 0.00100 2 C(13) 0.00003 0.03901 0.01392 0.01301 3 H(1) 0.00000 -0.01190 -0.00425 -0.00397 4 H(1) 0.00002 0.10856 0.03874 0.03621 5 C(13) 0.00052 0.58294 0.20801 0.19445 6 C(13) -0.00090 -1.00727 -0.35942 -0.33599 7 H(1) 0.00012 0.52699 0.18804 0.17578 8 H(1) 0.00000 0.01133 0.00404 0.00378 9 C(13) 0.00632 7.10870 2.53656 2.37121 10 H(1) -0.00012 -0.51526 -0.18386 -0.17187 11 H(1) -0.00022 -0.96447 -0.34415 -0.32171 12 C(13) -0.01104 -12.41580 -4.43027 -4.14147 13 H(1) 0.00335 14.97925 5.34497 4.99654 14 H(1) 0.00021 0.94761 0.33813 0.31609 15 C(13) 0.00001 0.00807 0.00288 0.00269 16 H(1) 0.00000 0.00556 0.00198 0.00185 17 H(1) 0.00000 -0.00563 -0.00201 -0.00188 18 H(1) 0.00000 -0.01654 -0.00590 -0.00552 19 O(17) 0.00000 -0.00177 -0.00063 -0.00059 20 H(1) 0.00000 -0.01086 -0.00388 -0.00362 21 O(17) 0.04054 -24.57758 -8.76989 -8.19820 22 O(17) 0.03946 -23.91911 -8.53493 -7.97856 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000861 -0.000422 -0.000439 2 Atom 0.001162 -0.000524 -0.000638 3 Atom 0.000801 -0.000321 -0.000480 4 Atom 0.000753 -0.000358 -0.000395 5 Atom 0.002811 -0.001306 -0.001505 6 Atom 0.003689 -0.001821 -0.001868 7 Atom 0.002061 -0.000456 -0.001604 8 Atom 0.002524 -0.001087 -0.001437 9 Atom 0.019242 -0.002233 -0.017009 10 Atom 0.013388 -0.006081 -0.007306 11 Atom 0.006394 -0.005252 -0.001142 12 Atom 0.010707 0.000263 -0.010970 13 Atom 0.000948 0.003128 -0.004076 14 Atom 0.000191 0.007080 -0.007271 15 Atom 0.001521 -0.000836 -0.000685 16 Atom 0.001113 -0.000716 -0.000397 17 Atom 0.001724 -0.001014 -0.000710 18 Atom 0.000933 -0.000498 -0.000436 19 Atom 0.001748 -0.000872 -0.000875 20 Atom 0.002291 -0.000982 -0.001309 21 Atom -0.048450 0.193092 -0.144642 22 Atom -0.087431 0.342882 -0.255452 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000382 0.000319 -0.000101 2 Atom -0.000452 0.000128 -0.000034 3 Atom -0.000431 -0.000061 0.000036 4 Atom -0.000099 0.000052 -0.000005 5 Atom 0.000270 0.000023 0.000018 6 Atom -0.001925 0.000762 -0.000166 7 Atom -0.001980 -0.000519 0.000259 8 Atom -0.001769 0.001227 -0.000603 9 Atom 0.015320 0.002189 0.003380 10 Atom 0.001644 0.001017 0.001921 11 Atom 0.000401 -0.006258 -0.000842 12 Atom -0.013047 0.003678 0.000517 13 Atom -0.011810 0.007896 -0.006830 14 Atom -0.011145 -0.002873 0.002444 15 Atom 0.000086 -0.000681 -0.000016 16 Atom -0.000195 -0.000776 0.000091 17 Atom 0.000597 -0.001147 -0.000244 18 Atom 0.000169 -0.000361 -0.000044 19 Atom 0.000194 0.000575 -0.000040 20 Atom 0.001055 0.000475 0.000205 21 Atom 0.844494 -0.706691 -0.862543 22 Atom 1.626474 -1.317103 -1.540290 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.285 -0.102 -0.095 0.1186 0.8552 0.5046 1 H(1) Bbb -0.0005 -0.270 -0.097 -0.090 -0.3197 -0.4483 0.8348 Bcc 0.0010 0.556 0.198 0.185 0.9401 -0.2604 0.2202 Baa -0.0006 -0.087 -0.031 -0.029 -0.0286 0.1638 0.9861 2 C(13) Bbb -0.0006 -0.086 -0.031 -0.029 0.2510 0.9561 -0.1516 Bcc 0.0013 0.172 0.062 0.058 0.9676 -0.2432 0.0685 Baa -0.0005 -0.262 -0.094 -0.087 -0.1246 -0.4949 0.8600 3 H(1) Bbb -0.0005 -0.245 -0.087 -0.082 0.3004 0.8073 0.5081 Bcc 0.0010 0.507 0.181 0.169 0.9457 -0.3216 -0.0481 Baa -0.0004 -0.212 -0.076 -0.071 -0.0437 0.0198 0.9988 4 H(1) Bbb -0.0004 -0.196 -0.070 -0.065 0.0891 0.9959 -0.0159 Bcc 0.0008 0.408 0.145 0.136 0.9951 -0.0883 0.0453 Baa -0.0015 -0.202 -0.072 -0.067 0.0005 -0.0912 0.9958 5 C(13) Bbb -0.0013 -0.177 -0.063 -0.059 -0.0655 0.9937 0.0911 Bcc 0.0028 0.380 0.135 0.127 0.9979 0.0653 0.0055 Baa -0.0024 -0.327 -0.117 -0.109 0.3130 0.9386 -0.1452 6 C(13) Bbb -0.0020 -0.262 -0.094 -0.087 -0.0726 0.1760 0.9817 Bcc 0.0044 0.589 0.210 0.197 0.9470 -0.2967 0.1232 Baa -0.0017 -0.895 -0.319 -0.299 0.1834 0.0895 0.9790 7 H(1) Bbb -0.0015 -0.822 -0.293 -0.274 0.4567 0.8741 -0.1655 Bcc 0.0032 1.717 0.613 0.573 0.8705 -0.4775 -0.1194 Baa -0.0019 -1.013 -0.362 -0.338 0.1046 0.7301 0.6753 8 H(1) Bbb -0.0017 -0.915 -0.327 -0.305 -0.4396 -0.5752 0.6899 Bcc 0.0036 1.928 0.688 0.643 0.8921 -0.3690 0.2608 Baa -0.0178 -2.389 -0.852 -0.797 0.0499 -0.2586 0.9647 9 C(13) Bbb -0.0097 -1.300 -0.464 -0.434 -0.4677 0.8474 0.2513 Bcc 0.0275 3.689 1.316 1.230 0.8825 0.4638 0.0786 Baa -0.0087 -4.648 -1.658 -1.550 0.0070 -0.5928 0.8053 10 H(1) Bbb -0.0049 -2.604 -0.929 -0.869 -0.1049 0.8005 0.5901 Bcc 0.0136 7.252 2.588 2.419 0.9945 0.0886 0.0565 Baa -0.0056 -2.988 -1.066 -0.997 0.2099 0.8640 0.4577 11 H(1) Bbb -0.0044 -2.331 -0.832 -0.777 0.4489 -0.5011 0.7399 Bcc 0.0100 5.319 1.898 1.774 0.8686 0.0501 -0.4930 Baa -0.0127 -1.705 -0.608 -0.569 -0.3488 -0.3850 0.8544 12 C(13) Bbb -0.0071 -0.950 -0.339 -0.317 0.4368 0.7398 0.5117 Bcc 0.0198 2.655 0.947 0.886 0.8292 -0.5517 0.0899 Baa -0.0106 -5.630 -2.009 -1.878 0.7637 0.4106 -0.4982 13 H(1) Bbb -0.0081 -4.316 -1.540 -1.440 0.1579 0.6295 0.7608 Bcc 0.0186 9.946 3.549 3.318 -0.6260 0.6597 -0.4159 Baa -0.0088 -4.694 -1.675 -1.566 0.6576 0.3597 0.6620 14 H(1) Bbb -0.0071 -3.781 -1.349 -1.261 -0.4675 -0.4942 0.7329 Bcc 0.0159 8.475 3.024 2.827 -0.5908 0.7914 0.1568 Baa -0.0009 -0.118 -0.042 -0.039 0.2741 -0.1982 0.9411 15 C(13) Bbb -0.0008 -0.112 -0.040 -0.037 0.0220 0.9796 0.1999 Bcc 0.0017 0.230 0.082 0.077 0.9615 0.0341 -0.2728 Baa -0.0007 -0.396 -0.141 -0.132 -0.0866 0.8977 -0.4320 16 H(1) Bbb -0.0007 -0.385 -0.137 -0.128 0.3903 0.4296 0.8143 Bcc 0.0015 0.780 0.278 0.260 0.9166 -0.0981 -0.3875 Baa -0.0012 -0.623 -0.222 -0.208 0.3167 0.2325 0.9196 17 H(1) Bbb -0.0011 -0.607 -0.217 -0.202 -0.2598 0.9537 -0.1516 Bcc 0.0023 1.229 0.439 0.410 0.9122 0.1909 -0.3625 Baa -0.0005 -0.280 -0.100 -0.094 0.2038 0.2595 0.9440 18 H(1) Bbb -0.0005 -0.276 -0.098 -0.092 -0.1681 0.9592 -0.2274 Bcc 0.0010 0.556 0.198 0.186 0.9645 0.1124 -0.2392 Baa -0.0010 0.075 0.027 0.025 -0.2103 0.4601 0.8626 19 O(17) Bbb -0.0008 0.061 0.022 0.020 0.0364 0.8854 -0.4633 Bcc 0.0019 -0.136 -0.049 -0.045 0.9770 0.0660 0.2030 Baa -0.0014 -0.752 -0.268 -0.251 0.0261 -0.4847 0.8743 20 H(1) Bbb -0.0013 -0.672 -0.240 -0.224 -0.3088 0.8279 0.4682 Bcc 0.0027 1.424 0.508 0.475 0.9508 0.2821 0.1281 Baa -0.8554 61.894 22.085 20.645 0.0753 0.5966 0.7990 21 O(17) Bbb -0.7715 55.827 19.921 18.622 0.8323 -0.4789 0.2792 Bcc 1.6269 -117.721 -42.006 -39.267 0.5493 0.6439 -0.5326 Baa -1.5319 110.848 39.553 36.975 -0.3273 0.7530 0.5709 22 O(17) Bbb -1.4897 107.791 38.463 35.955 0.7623 -0.1466 0.6305 Bcc 3.0216 -218.639 -78.016 -72.930 0.5584 0.6415 -0.5260 --------------------------------------------------------------------------------- 1\1\GINC-NODE355\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M047\\0,2\H,2.81987137 49,-1.1728445431,-1.4977076332\C,2.9725469432,-0.8165370426,-0.4791958 406\H,3.0762188779,-1.6782467918,0.1803255351\H,3.8979320421,-0.242548 1355,-0.4525369484\C,1.8036243612,0.0561742071,-0.0451004001\C,0.50221 19392,-0.7584519994,-0.1391139934\H,0.6045736579,-1.6483069946,0.48846 22783\H,0.4137162328,-1.1050201315,-1.1717818298\C,-0.7657112225,-0.00 71360382,0.2502419253\H,-0.8608890608,0.9140390166,-0.3279973154\H,-0. 7490978772,0.262834225,1.3073018414\C,-1.9959013383,-0.8488138409,-0.0 155561152\H,-2.102523969,-1.0905860554,-1.0728142768\H,-1.9956568886,- 1.7657063307,0.5733996153\C,2.0384393449,0.5951914397,1.3638243851\H,2 .047023553,-0.2138516026,2.0953686621\H,1.2599161834,1.3024247485,1.65 55636723\H,2.9961690799,1.1124831034,1.4071342989\O,1.775823417,1.1340 537517,-0.9790981208\H,1.1706891152,1.8071936097,-0.6660417367\O,-3.20 1004125,-0.1674312864,0.3997099969\O,-3.5044776415,0.805351691,-0.4103 970004\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0454637\S2=0.754588 \S2-1=0.\S2A=0.750014\RMSD=3.356e-09\RMSF=8.195e-06\Dipole=0.6904141,- 0.7244998,0.5778389\Quadrupole=-6.8239913,4.94885,1.8751413,2.0379495, 2.3247376,1.2725999\PG=C01 [X(C6H13O3)]\\@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 4 days 2 hours 4 minutes 44.0 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 17:17:08 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-r047-avtz.chk" ---- M047 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.8198713749,-1.1728445431,-1.4977076332 C,0,2.9725469432,-0.8165370426,-0.4791958406 H,0,3.0762188779,-1.6782467918,0.1803255351 H,0,3.8979320421,-0.2425481355,-0.4525369484 C,0,1.8036243612,0.0561742071,-0.0451004001 C,0,0.5022119392,-0.7584519994,-0.1391139934 H,0,0.6045736579,-1.6483069946,0.4884622783 H,0,0.4137162328,-1.1050201315,-1.1717818298 C,0,-0.7657112225,-0.0071360382,0.2502419253 H,0,-0.8608890608,0.9140390166,-0.3279973154 H,0,-0.7490978772,0.262834225,1.3073018414 C,0,-1.9959013383,-0.8488138409,-0.0155561152 H,0,-2.102523969,-1.0905860554,-1.0728142768 H,0,-1.9956568886,-1.7657063307,0.5733996153 C,0,2.0384393449,0.5951914397,1.3638243851 H,0,2.047023553,-0.2138516026,2.0953686621 H,0,1.2599161834,1.3024247485,1.6555636723 H,0,2.9961690799,1.1124831034,1.4071342989 O,0,1.775823417,1.1340537517,-0.9790981208 H,0,1.1706891152,1.8071936097,-0.6660417367 O,0,-3.201004125,-0.1674312864,0.3997099969 O,0,-3.5044776415,0.805351691,-0.4103970004 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.522 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5382 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5267 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4265 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0937 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0929 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5244 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0918 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0911 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5141 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0898 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0898 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4453 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0908 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0915 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0894 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9578 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3018 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6824 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3112 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.2697 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7205 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.7174 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0804 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.1891 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.3368 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 105.1585 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.9324 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.0997 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.9049 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.4593 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.1099 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.2829 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.964 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.408 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.2869 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.6761 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.8997 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 110.9152 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.7981 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 107.7717 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.6621 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.9091 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.88 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 111.404 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.7356 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.563 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 103.9788 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.9942 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.4523 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.8506 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 107.8753 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.5799 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.9847 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 109.23 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.5838 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 58.518 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -178.0621 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -59.5989 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -61.797 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 61.6228 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -179.9139 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 177.9639 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -58.6162 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 59.847 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 57.6903 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -57.4348 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -179.2784 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -64.7776 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -179.9027 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 58.2537 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 172.6629 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 57.5378 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -64.3058 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -65.3889 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 174.3437 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 54.7026 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 56.4227 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -63.8447 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.5142 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 179.0929 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 58.8255 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -60.8156 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -169.2499 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 73.2494 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -50.4965 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 54.4793 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -65.113 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 174.0487 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 177.0052 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 57.4128 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -63.4254 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -66.185 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 174.2227 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 53.3844 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -61.8424 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 61.7811 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 177.6945 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 59.4513 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -176.9252 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -61.0118 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 176.0058 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -60.3707 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 55.5427 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) 73.1469 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) -49.8392 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -166.1852 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 2.819871 -1.172845 -1.497708 2 6 0 2.972547 -0.816537 -0.479196 3 1 0 3.076219 -1.678247 0.180326 4 1 0 3.897932 -0.242548 -0.452537 5 6 0 1.803624 0.056174 -0.045100 6 6 0 0.502212 -0.758452 -0.139114 7 1 0 0.604574 -1.648307 0.488462 8 1 0 0.413716 -1.105020 -1.171782 9 6 0 -0.765711 -0.007136 0.250242 10 1 0 -0.860889 0.914039 -0.327997 11 1 0 -0.749098 0.262834 1.307302 12 6 0 -1.995901 -0.848814 -0.015556 13 1 0 -2.102524 -1.090586 -1.072814 14 1 0 -1.995657 -1.765706 0.573400 15 6 0 2.038439 0.595191 1.363824 16 1 0 2.047024 -0.213852 2.095369 17 1 0 1.259916 1.302425 1.655564 18 1 0 2.996169 1.112483 1.407134 19 8 0 1.775823 1.134054 -0.979098 20 1 0 1.170689 1.807194 -0.666042 21 8 0 -3.201004 -0.167431 0.399710 22 8 0 -3.504478 0.805352 -0.410397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089785 0.000000 3 H 1.771141 1.090073 0.000000 4 H 1.766366 1.089271 1.771146 0.000000 5 C 2.157154 1.521987 2.162991 2.154383 0.000000 6 C 2.718279 2.494310 2.752013 3.448957 1.538223 7 H 3.013052 2.689889 2.490959 3.702411 2.151201 8 H 2.429076 2.666554 3.040675 3.660728 2.132986 9 C 4.155792 3.893813 4.190218 4.722170 2.587029 10 H 4.389909 4.208680 4.741219 4.898937 2.813467 11 H 4.760966 4.266996 4.435191 4.994730 2.896220 12 C 5.049102 4.990138 5.143222 5.941025 3.905928 13 H 4.941384 5.117014 5.360511 6.091747 4.198720 14 H 5.275441 5.166423 5.087836 6.173082 4.258677 15 C 3.453252 2.502450 2.765172 2.731060 1.526678 16 H 3.798310 2.801465 2.621276 3.149366 2.171121 17 H 4.301574 3.461257 3.789418 3.713510 2.177388 18 H 3.700258 2.698132 3.049531 2.471369 2.155676 19 O 2.584719 2.342403 3.308221 2.583727 1.426516 20 H 3.506009 3.188348 4.061487 3.418315 1.962713 21 O 6.392338 6.269493 6.460203 7.150305 5.029330 22 O 6.715124 6.677358 7.058525 7.476332 5.373142 6 7 8 9 10 6 C 0.000000 7 H 1.093696 0.000000 8 H 1.092860 1.757270 0.000000 9 C 1.524370 2.151249 2.149081 0.000000 10 H 2.165860 3.062647 2.532428 1.091780 0.000000 11 H 2.168161 2.481005 3.060885 1.091117 1.763737 12 C 2.502799 2.766892 2.684913 1.514080 2.119793 13 H 2.786890 3.174431 2.518227 2.170578 2.472839 14 H 2.785962 2.604265 3.047498 2.170200 3.046514 15 C 2.539915 2.802769 3.458286 3.076707 3.371947 16 H 2.770550 2.592387 3.759807 3.370267 3.949784 17 H 2.835877 3.240126 3.808639 2.791603 2.929705 18 H 3.480101 3.766384 4.270503 4.091905 4.234024 19 O 2.430892 3.356649 2.627911 3.045158 2.724810 20 H 2.703156 3.686984 3.051192 2.807314 2.244841 21 O 3.788594 4.084519 4.051526 2.445135 2.678670 22 O 4.309598 4.869568 4.425096 2.932136 2.647105 11 12 13 14 15 11 H 0.000000 12 C 2.130782 0.000000 13 H 3.054253 1.089778 0.000000 14 H 2.491485 1.089753 1.782478 0.000000 15 C 2.807850 4.501527 5.091820 4.740521 0.000000 16 H 2.943905 4.604826 5.293845 4.589979 1.090771 17 H 2.288705 4.245093 4.947378 4.602528 1.091508 18 H 3.841731 5.549009 6.082790 5.822149 1.089363 19 O 3.515946 4.368762 4.472067 5.004290 2.418393 20 H 3.156693 4.183874 4.390503 4.932299 2.518392 21 O 2.649660 1.445338 2.056016 2.009356 5.381717 22 O 3.291950 2.273316 2.449255 3.139225 5.823741 16 17 18 19 20 16 H 0.000000 17 H 1.764103 0.000000 18 H 1.770228 1.764191 0.000000 19 O 3.367899 2.689972 2.680264 0.000000 20 H 3.532417 2.377521 2.848343 0.957763 0.000000 21 O 5.515361 4.861837 6.407655 5.325766 4.913926 22 O 6.175500 5.216773 6.756934 5.321000 4.788134 21 22 21 O 0.000000 22 O 1.301797 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 -2.822091 1.196954 -1.464611 2 6 0 -2.969267 0.821851 -0.452055 3 1 0 -3.070428 1.671200 0.223690 4 1 0 -3.893953 0.246494 -0.431274 5 6 0 -1.797324 -0.057449 -0.039956 6 6 0 -0.497188 0.760137 -0.125558 7 1 0 -0.597227 1.638214 0.518758 8 1 0 -0.414253 1.125694 -1.152122 9 6 0 0.773411 0.003138 0.243539 10 1 0 0.866547 -0.907168 -0.351988 11 1 0 0.762407 -0.286207 1.295534 12 6 0 2.001431 0.850848 -0.012961 13 1 0 2.102469 1.112098 -1.066126 14 1 0 2.003286 1.756775 0.592724 15 6 0 -2.024487 -0.622483 1.360001 16 1 0 -2.030147 0.172986 2.106310 17 1 0 -1.243818 -1.334131 1.634777 18 1 0 -2.981488 -1.141492 1.398635 19 8 0 -1.773215 -1.117973 -0.993715 20 1 0 -1.165857 -1.796108 -0.696126 21 8 0 3.209274 0.163229 0.383643 22 8 0 3.509579 -0.794200 -0.445708 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5452508 0.6439698 0.6301510 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.9306770333 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 480.9161927483 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r047-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) = -462.045463659 A.U. after 2 cycles NFock= 2 Conv=0.19D-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 0.13991487D+03 **** Warning!!: The largest beta MO coefficient is 0.14210388D+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= 6.63D+01 1.14D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 7.34D+00 2.74D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 4.98D-01 7.66D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 7.25D-03 8.28D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 8.70D-05 7.96D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.05D-06 7.99D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.04D-08 7.84D-06. 39 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 9.32D-11 8.45D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 8.64D-13 6.23D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 5.54D-14 1.16D-08. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.52D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 510 with 69 vectors. Isotropic polarizability for W= 0.000000 89.63 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 -- -19.37632 -19.32354 -19.25495 -10.35534 -10.35359 Alpha occ. eigenvalues -- -10.30250 -10.29520 -10.28331 -10.27621 -1.31046 Alpha occ. eigenvalues -- -1.13377 -0.99154 -0.91788 -0.87126 -0.80117 Alpha occ. eigenvalues -- -0.78169 -0.71770 -0.67244 -0.62236 -0.61322 Alpha occ. eigenvalues -- -0.60117 -0.58624 -0.55923 -0.54667 -0.53722 Alpha occ. eigenvalues -- -0.50179 -0.48873 -0.48033 -0.47256 -0.45849 Alpha occ. eigenvalues -- -0.44667 -0.44171 -0.43301 -0.40945 -0.37369 Alpha occ. eigenvalues -- -0.36900 -0.36015 Alpha virt. eigenvalues -- 0.02672 0.03336 0.03699 0.04050 0.05153 Alpha virt. eigenvalues -- 0.05454 0.05510 0.05883 0.06275 0.07579 Alpha virt. eigenvalues -- 0.08096 0.08261 0.08620 0.10109 0.10722 Alpha virt. eigenvalues -- 0.11057 0.11247 0.11500 0.12056 0.12437 Alpha virt. eigenvalues -- 0.12782 0.13045 0.13688 0.13742 0.14040 Alpha virt. eigenvalues -- 0.14204 0.14961 0.15513 0.16094 0.16408 Alpha virt. eigenvalues -- 0.16934 0.17456 0.17980 0.18715 0.19006 Alpha virt. eigenvalues -- 0.19907 0.20140 0.20371 0.21110 0.21768 Alpha virt. eigenvalues -- 0.22040 0.22658 0.23062 0.23529 0.23744 Alpha virt. eigenvalues -- 0.24500 0.24787 0.24947 0.25658 0.25846 Alpha virt. eigenvalues -- 0.26324 0.26959 0.27493 0.27869 0.28451 Alpha virt. eigenvalues -- 0.28696 0.29066 0.29899 0.30276 0.30863 Alpha virt. eigenvalues -- 0.31061 0.31461 0.31514 0.31757 0.33273 Alpha virt. eigenvalues -- 0.33584 0.34290 0.34630 0.34681 0.35311 Alpha virt. eigenvalues -- 0.36314 0.36494 0.36729 0.37050 0.37506 Alpha virt. eigenvalues -- 0.37683 0.37966 0.38747 0.39013 0.39528 Alpha virt. eigenvalues -- 0.39993 0.40747 0.40956 0.41416 0.41721 Alpha virt. eigenvalues -- 0.42220 0.42442 0.42808 0.43167 0.43546 Alpha virt. eigenvalues -- 0.44310 0.44567 0.44789 0.45211 0.45845 Alpha virt. eigenvalues -- 0.46164 0.46620 0.47164 0.47763 0.48640 Alpha virt. eigenvalues -- 0.49299 0.49528 0.50032 0.50410 0.51526 Alpha virt. eigenvalues -- 0.51963 0.52214 0.52532 0.53203 0.53806 Alpha virt. eigenvalues -- 0.54121 0.54487 0.54783 0.55523 0.55932 Alpha virt. eigenvalues -- 0.56473 0.57250 0.57633 0.58462 0.58858 Alpha virt. eigenvalues -- 0.59418 0.59546 0.60536 0.61217 0.61525 Alpha virt. eigenvalues -- 0.61896 0.62007 0.62786 0.63641 0.64186 Alpha virt. eigenvalues -- 0.65612 0.66432 0.66930 0.67286 0.68074 Alpha virt. eigenvalues -- 0.68776 0.69123 0.70256 0.70831 0.71535 Alpha virt. eigenvalues -- 0.72405 0.73312 0.73647 0.74087 0.74403 Alpha virt. eigenvalues -- 0.75068 0.75316 0.75858 0.76895 0.77097 Alpha virt. eigenvalues -- 0.78695 0.78962 0.79469 0.79834 0.80139 Alpha virt. eigenvalues -- 0.80612 0.81491 0.82399 0.82849 0.83398 Alpha virt. eigenvalues -- 0.84163 0.84483 0.85078 0.85309 0.86120 Alpha virt. eigenvalues -- 0.86631 0.87012 0.87455 0.87728 0.88617 Alpha virt. eigenvalues -- 0.89305 0.90203 0.90787 0.91548 0.91811 Alpha virt. eigenvalues -- 0.91909 0.92982 0.93477 0.94219 0.94569 Alpha virt. eigenvalues -- 0.95244 0.95529 0.96645 0.97079 0.97500 Alpha virt. eigenvalues -- 0.98410 0.98890 0.99388 0.99831 1.00377 Alpha virt. eigenvalues -- 1.01222 1.01509 1.02473 1.03412 1.03751 Alpha virt. eigenvalues -- 1.04462 1.05379 1.06011 1.06505 1.07424 Alpha virt. eigenvalues -- 1.07732 1.08160 1.08593 1.08999 1.09885 Alpha virt. eigenvalues -- 1.10240 1.10876 1.11444 1.11696 1.12436 Alpha virt. eigenvalues -- 1.13416 1.14225 1.15128 1.15393 1.15681 Alpha virt. eigenvalues -- 1.16869 1.17463 1.18725 1.19211 1.19492 Alpha virt. eigenvalues -- 1.20215 1.20535 1.21165 1.21471 1.22419 Alpha virt. eigenvalues -- 1.23691 1.23872 1.24690 1.25699 1.27774 Alpha virt. eigenvalues -- 1.27936 1.28620 1.28921 1.29707 1.30361 Alpha virt. eigenvalues -- 1.31291 1.32669 1.33263 1.33791 1.34771 Alpha virt. eigenvalues -- 1.35179 1.36128 1.36697 1.37497 1.38832 Alpha virt. eigenvalues -- 1.39429 1.39842 1.40722 1.41070 1.41966 Alpha virt. eigenvalues -- 1.42167 1.43632 1.45143 1.45408 1.45532 Alpha virt. eigenvalues -- 1.46761 1.47269 1.48444 1.48673 1.49254 Alpha virt. eigenvalues -- 1.50231 1.51039 1.51781 1.52516 1.53683 Alpha virt. eigenvalues -- 1.53731 1.53999 1.54258 1.55708 1.56359 Alpha virt. eigenvalues -- 1.56876 1.57528 1.57958 1.59374 1.59452 Alpha virt. eigenvalues -- 1.60079 1.60308 1.61252 1.61989 1.63079 Alpha virt. eigenvalues -- 1.63643 1.64183 1.64469 1.64675 1.65520 Alpha virt. eigenvalues -- 1.65909 1.66184 1.66706 1.67194 1.68646 Alpha virt. eigenvalues -- 1.69550 1.69849 1.70108 1.71257 1.72006 Alpha virt. eigenvalues -- 1.72813 1.73299 1.74505 1.74971 1.75534 Alpha virt. eigenvalues -- 1.77018 1.77628 1.78075 1.78960 1.80062 Alpha virt. eigenvalues -- 1.80931 1.81900 1.82438 1.82926 1.83876 Alpha virt. eigenvalues -- 1.85435 1.85815 1.87021 1.87605 1.88325 Alpha virt. eigenvalues -- 1.89022 1.90129 1.90184 1.90656 1.91261 Alpha virt. eigenvalues -- 1.92917 1.93202 1.94183 1.94926 1.96443 Alpha virt. eigenvalues -- 1.97661 1.98312 1.99361 1.99832 2.00703 Alpha virt. eigenvalues -- 2.01063 2.02639 2.03374 2.04300 2.04665 Alpha virt. eigenvalues -- 2.05087 2.06242 2.08756 2.09237 2.09447 Alpha virt. eigenvalues -- 2.10024 2.11149 2.12001 2.13055 2.13484 Alpha virt. eigenvalues -- 2.14650 2.15362 2.16891 2.17519 2.18084 Alpha virt. eigenvalues -- 2.18596 2.19266 2.20331 2.21078 2.21991 Alpha virt. eigenvalues -- 2.22988 2.25067 2.26293 2.26907 2.27159 Alpha virt. eigenvalues -- 2.27519 2.29980 2.30212 2.32225 2.33097 Alpha virt. eigenvalues -- 2.34746 2.35800 2.36478 2.38444 2.39092 Alpha virt. eigenvalues -- 2.39536 2.40531 2.41082 2.42088 2.44745 Alpha virt. eigenvalues -- 2.47213 2.48414 2.49907 2.51448 2.52848 Alpha virt. eigenvalues -- 2.54857 2.56929 2.57920 2.58957 2.60933 Alpha virt. eigenvalues -- 2.62156 2.64361 2.67426 2.68101 2.70243 Alpha virt. eigenvalues -- 2.71633 2.72612 2.74488 2.74843 2.78182 Alpha virt. eigenvalues -- 2.79599 2.82448 2.84190 2.87985 2.90120 Alpha virt. eigenvalues -- 2.90437 2.91827 2.92177 2.93192 2.98052 Alpha virt. eigenvalues -- 3.00166 3.01039 3.02018 3.04348 3.05043 Alpha virt. eigenvalues -- 3.06712 3.09439 3.12503 3.15937 3.17766 Alpha virt. eigenvalues -- 3.20423 3.23598 3.26013 3.26834 3.27612 Alpha virt. eigenvalues -- 3.29410 3.30137 3.32164 3.33161 3.34387 Alpha virt. eigenvalues -- 3.36437 3.37015 3.38017 3.38447 3.39967 Alpha virt. eigenvalues -- 3.41545 3.44124 3.45167 3.45673 3.48232 Alpha virt. eigenvalues -- 3.49762 3.50439 3.50869 3.53047 3.53851 Alpha virt. eigenvalues -- 3.54108 3.55228 3.55596 3.55985 3.57274 Alpha virt. eigenvalues -- 3.58171 3.60544 3.61575 3.62314 3.62726 Alpha virt. eigenvalues -- 3.64347 3.65597 3.66428 3.66858 3.69089 Alpha virt. eigenvalues -- 3.69868 3.70506 3.71959 3.72318 3.74186 Alpha virt. eigenvalues -- 3.74599 3.75861 3.76068 3.76939 3.78012 Alpha virt. eigenvalues -- 3.79258 3.80665 3.81160 3.83032 3.83529 Alpha virt. eigenvalues -- 3.84441 3.85529 3.86882 3.88846 3.89871 Alpha virt. eigenvalues -- 3.91265 3.91813 3.92497 3.93132 3.95169 Alpha virt. eigenvalues -- 3.97340 3.97877 3.99742 4.01581 4.02454 Alpha virt. eigenvalues -- 4.02916 4.04739 4.06113 4.06975 4.07609 Alpha virt. eigenvalues -- 4.08566 4.10547 4.12138 4.12537 4.14273 Alpha virt. eigenvalues -- 4.14655 4.15818 4.17596 4.17870 4.18833 Alpha virt. eigenvalues -- 4.19532 4.23142 4.25107 4.26112 4.27125 Alpha virt. eigenvalues -- 4.28184 4.28447 4.30406 4.32430 4.33597 Alpha virt. eigenvalues -- 4.33910 4.35804 4.36376 4.39478 4.39856 Alpha virt. eigenvalues -- 4.41155 4.42219 4.44083 4.44916 4.45953 Alpha virt. eigenvalues -- 4.49600 4.50346 4.51411 4.52310 4.53020 Alpha virt. eigenvalues -- 4.53433 4.55905 4.56769 4.57661 4.58242 Alpha virt. eigenvalues -- 4.59934 4.60467 4.63537 4.64052 4.64610 Alpha virt. eigenvalues -- 4.66413 4.69216 4.69945 4.72974 4.73558 Alpha virt. eigenvalues -- 4.74165 4.75573 4.77036 4.78303 4.79107 Alpha virt. eigenvalues -- 4.81536 4.82158 4.85049 4.87334 4.89065 Alpha virt. eigenvalues -- 4.90103 4.91373 4.92502 4.94018 4.95167 Alpha virt. eigenvalues -- 4.96498 4.97436 5.00420 5.03150 5.05169 Alpha virt. eigenvalues -- 5.06056 5.06663 5.06876 5.08624 5.09260 Alpha virt. eigenvalues -- 5.10249 5.12202 5.12840 5.14861 5.16195 Alpha virt. eigenvalues -- 5.16597 5.18123 5.19685 5.20769 5.21877 Alpha virt. eigenvalues -- 5.24481 5.25915 5.26323 5.28540 5.29631 Alpha virt. eigenvalues -- 5.31366 5.33307 5.34242 5.36632 5.38515 Alpha virt. eigenvalues -- 5.39530 5.41804 5.42872 5.44077 5.46915 Alpha virt. eigenvalues -- 5.48741 5.49338 5.50641 5.52394 5.55670 Alpha virt. eigenvalues -- 5.57510 5.58689 5.59126 5.61667 5.64095 Alpha virt. eigenvalues -- 5.66442 5.67695 5.71224 5.75277 5.77766 Alpha virt. eigenvalues -- 5.80204 5.84574 5.86149 5.87821 5.88905 Alpha virt. eigenvalues -- 5.89405 5.92051 5.93789 5.95333 5.96867 Alpha virt. eigenvalues -- 5.98323 6.01172 6.05955 6.06114 6.09443 Alpha virt. eigenvalues -- 6.11844 6.16585 6.16969 6.19500 6.20896 Alpha virt. eigenvalues -- 6.24868 6.33113 6.39247 6.42809 6.44969 Alpha virt. eigenvalues -- 6.47926 6.49339 6.57116 6.57635 6.59982 Alpha virt. eigenvalues -- 6.60903 6.63196 6.63809 6.67215 6.68475 Alpha virt. eigenvalues -- 6.70816 6.74391 6.76215 6.77843 6.78111 Alpha virt. eigenvalues -- 6.82166 6.87663 6.91206 6.95123 7.07182 Alpha virt. eigenvalues -- 7.08585 7.10025 7.16897 7.18373 7.23229 Alpha virt. eigenvalues -- 7.23820 7.26231 7.32794 7.37974 7.43526 Alpha virt. eigenvalues -- 7.55024 7.66768 7.75664 7.91885 7.96802 Alpha virt. eigenvalues -- 8.24822 8.33793 13.24258 14.74658 16.75640 Alpha virt. eigenvalues -- 17.34524 17.63706 17.74019 18.13416 18.40126 Alpha virt. eigenvalues -- 19.38994 Beta occ. eigenvalues -- -19.36746 -19.30671 -19.25495 -10.35569 -10.35358 Beta occ. eigenvalues -- -10.30220 -10.29522 -10.28331 -10.27621 -1.28218 Beta occ. eigenvalues -- -1.13376 -0.96342 -0.91346 -0.86542 -0.80114 Beta occ. eigenvalues -- -0.77471 -0.71239 -0.67192 -0.61005 -0.60773 Beta occ. eigenvalues -- -0.58453 -0.56717 -0.54464 -0.54379 -0.52896 Beta occ. eigenvalues -- -0.49264 -0.48573 -0.47433 -0.45940 -0.45394 Beta occ. eigenvalues -- -0.44497 -0.44052 -0.42857 -0.40750 -0.36676 Beta occ. eigenvalues -- -0.35058 Beta virt. eigenvalues -- -0.03357 0.02685 0.03365 0.03697 0.04102 Beta virt. eigenvalues -- 0.05207 0.05483 0.05511 0.05903 0.06324 Beta virt. eigenvalues -- 0.07602 0.08121 0.08351 0.08699 0.10122 Beta virt. eigenvalues -- 0.10770 0.11064 0.11257 0.11522 0.12072 Beta virt. eigenvalues -- 0.12477 0.12801 0.13146 0.13712 0.13852 Beta virt. eigenvalues -- 0.14082 0.14242 0.15050 0.15577 0.16124 Beta virt. eigenvalues -- 0.16431 0.17013 0.17665 0.17988 0.18784 Beta virt. eigenvalues -- 0.19108 0.19948 0.20188 0.20478 0.21249 Beta virt. eigenvalues -- 0.21822 0.22092 0.22829 0.23097 0.23591 Beta virt. eigenvalues -- 0.23831 0.24666 0.24961 0.25174 0.25709 Beta virt. eigenvalues -- 0.26197 0.26354 0.27089 0.27868 0.28070 Beta virt. eigenvalues -- 0.28471 0.28700 0.29193 0.29926 0.30296 Beta virt. eigenvalues -- 0.30880 0.31078 0.31498 0.31549 0.32012 Beta virt. eigenvalues -- 0.33346 0.33606 0.34304 0.34652 0.34717 Beta virt. eigenvalues -- 0.35358 0.36334 0.36512 0.36769 0.37088 Beta virt. eigenvalues -- 0.37523 0.37720 0.37987 0.38779 0.39045 Beta virt. eigenvalues -- 0.39541 0.40019 0.40763 0.40967 0.41432 Beta virt. eigenvalues -- 0.41746 0.42223 0.42488 0.42829 0.43214 Beta virt. eigenvalues -- 0.43551 0.44370 0.44693 0.44822 0.45217 Beta virt. eigenvalues -- 0.45878 0.46222 0.46647 0.47193 0.47767 Beta virt. eigenvalues -- 0.48659 0.49358 0.49549 0.50042 0.50422 Beta virt. eigenvalues -- 0.51538 0.51967 0.52227 0.52576 0.53224 Beta virt. eigenvalues -- 0.53842 0.54135 0.54499 0.54797 0.55589 Beta virt. eigenvalues -- 0.55968 0.56484 0.57355 0.57673 0.58486 Beta virt. eigenvalues -- 0.58887 0.59455 0.59613 0.60561 0.61242 Beta virt. eigenvalues -- 0.61562 0.61931 0.62049 0.62815 0.63665 Beta virt. eigenvalues -- 0.64255 0.65638 0.66489 0.66964 0.67353 Beta virt. eigenvalues -- 0.68106 0.68804 0.69222 0.70308 0.70883 Beta virt. eigenvalues -- 0.71595 0.72513 0.73343 0.73699 0.74092 Beta virt. eigenvalues -- 0.74429 0.75102 0.75692 0.75950 0.76979 Beta virt. eigenvalues -- 0.77262 0.78852 0.79007 0.79503 0.79887 Beta virt. eigenvalues -- 0.80335 0.80681 0.81595 0.82430 0.82859 Beta virt. eigenvalues -- 0.83486 0.84213 0.84507 0.85224 0.85457 Beta virt. eigenvalues -- 0.86275 0.86725 0.87115 0.87490 0.87839 Beta virt. eigenvalues -- 0.88664 0.89456 0.90241 0.90931 0.91595 Beta virt. eigenvalues -- 0.91868 0.92088 0.93120 0.93618 0.94255 Beta virt. eigenvalues -- 0.94652 0.95323 0.95573 0.96710 0.97109 Beta virt. eigenvalues -- 0.97556 0.98450 0.99015 0.99483 0.99867 Beta virt. eigenvalues -- 1.00511 1.01290 1.01596 1.02549 1.03432 Beta virt. eigenvalues -- 1.03823 1.04517 1.05535 1.06128 1.06609 Beta virt. eigenvalues -- 1.07457 1.07776 1.08233 1.08711 1.09090 Beta virt. eigenvalues -- 1.09975 1.10272 1.10895 1.11474 1.11787 Beta virt. eigenvalues -- 1.12480 1.13442 1.14265 1.15149 1.15424 Beta virt. eigenvalues -- 1.15712 1.16905 1.17470 1.18769 1.19218 Beta virt. eigenvalues -- 1.19518 1.20279 1.20580 1.21354 1.21551 Beta virt. eigenvalues -- 1.22462 1.23718 1.23976 1.24707 1.25861 Beta virt. eigenvalues -- 1.27828 1.27955 1.28642 1.28969 1.29708 Beta virt. eigenvalues -- 1.30401 1.31431 1.32769 1.33353 1.33860 Beta virt. eigenvalues -- 1.34781 1.35253 1.36224 1.36714 1.37584 Beta virt. eigenvalues -- 1.38963 1.39445 1.39879 1.40763 1.41145 Beta virt. eigenvalues -- 1.42108 1.42264 1.43659 1.45217 1.45433 Beta virt. eigenvalues -- 1.45636 1.46774 1.47428 1.48518 1.48740 Beta virt. eigenvalues -- 1.49313 1.50333 1.51080 1.51828 1.52568 Beta virt. eigenvalues -- 1.53731 1.53862 1.54056 1.54295 1.55749 Beta virt. eigenvalues -- 1.56402 1.56932 1.57561 1.58002 1.59419 Beta virt. eigenvalues -- 1.59496 1.60132 1.60374 1.61292 1.62038 Beta virt. eigenvalues -- 1.63093 1.63726 1.64211 1.64512 1.64715 Beta virt. eigenvalues -- 1.65578 1.65938 1.66244 1.66813 1.67235 Beta virt. eigenvalues -- 1.68689 1.69613 1.69944 1.70132 1.71303 Beta virt. eigenvalues -- 1.72038 1.72870 1.73338 1.74563 1.75026 Beta virt. eigenvalues -- 1.75563 1.77136 1.77655 1.78093 1.79046 Beta virt. eigenvalues -- 1.80148 1.81027 1.81918 1.82565 1.83064 Beta virt. eigenvalues -- 1.84056 1.85463 1.86018 1.87119 1.87675 Beta virt. eigenvalues -- 1.88478 1.89138 1.90168 1.90253 1.90769 Beta virt. eigenvalues -- 1.91497 1.93027 1.93280 1.94295 1.95025 Beta virt. eigenvalues -- 1.96523 1.97733 1.98398 1.99493 1.99904 Beta virt. eigenvalues -- 2.00840 2.01317 2.02846 2.03467 2.04400 Beta virt. eigenvalues -- 2.05009 2.05250 2.06403 2.09058 2.09395 Beta virt. eigenvalues -- 2.09667 2.10396 2.11861 2.12409 2.13118 Beta virt. eigenvalues -- 2.13671 2.15178 2.15504 2.17156 2.17937 Beta virt. eigenvalues -- 2.18318 2.19322 2.19517 2.20609 2.21415 Beta virt. eigenvalues -- 2.22288 2.23536 2.25604 2.26428 2.27053 Beta virt. eigenvalues -- 2.27543 2.27772 2.30262 2.30577 2.32396 Beta virt. eigenvalues -- 2.33471 2.34905 2.35983 2.36712 2.38943 Beta virt. eigenvalues -- 2.39280 2.39711 2.40729 2.41203 2.42372 Beta virt. eigenvalues -- 2.44823 2.47515 2.48567 2.50043 2.51826 Beta virt. eigenvalues -- 2.53206 2.55022 2.57115 2.58056 2.59246 Beta virt. eigenvalues -- 2.61176 2.62400 2.64438 2.67710 2.68221 Beta virt. eigenvalues -- 2.70433 2.71812 2.72724 2.74751 2.74980 Beta virt. eigenvalues -- 2.78623 2.79892 2.82719 2.84419 2.88361 Beta virt. eigenvalues -- 2.90464 2.90565 2.92125 2.92636 2.93424 Beta virt. eigenvalues -- 2.98352 3.00672 3.01233 3.02091 3.04546 Beta virt. eigenvalues -- 3.05106 3.06798 3.09499 3.12614 3.16579 Beta virt. eigenvalues -- 3.18022 3.20493 3.24085 3.26246 3.27362 Beta virt. eigenvalues -- 3.27770 3.29474 3.30292 3.32232 3.33236 Beta virt. eigenvalues -- 3.34667 3.36513 3.37226 3.38298 3.38520 Beta virt. eigenvalues -- 3.40033 3.41878 3.44193 3.45215 3.45766 Beta virt. eigenvalues -- 3.48266 3.49795 3.50615 3.50964 3.53099 Beta virt. eigenvalues -- 3.53884 3.54140 3.55280 3.55656 3.56042 Beta virt. eigenvalues -- 3.57310 3.58204 3.60614 3.61613 3.62325 Beta virt. eigenvalues -- 3.62752 3.64365 3.65618 3.66463 3.66900 Beta virt. eigenvalues -- 3.69119 3.69883 3.70540 3.71992 3.72374 Beta virt. eigenvalues -- 3.74214 3.74620 3.75890 3.76195 3.76989 Beta virt. eigenvalues -- 3.78043 3.79277 3.80738 3.81171 3.83087 Beta virt. eigenvalues -- 3.83571 3.84495 3.85568 3.86920 3.88891 Beta virt. eigenvalues -- 3.89907 3.91324 3.91922 3.92537 3.93157 Beta virt. eigenvalues -- 3.95195 3.97425 3.97953 3.99782 4.01700 Beta virt. eigenvalues -- 4.02474 4.02973 4.04919 4.06245 4.07033 Beta virt. eigenvalues -- 4.07713 4.08607 4.10602 4.12168 4.12589 Beta virt. eigenvalues -- 4.14407 4.14730 4.15922 4.17674 4.17945 Beta virt. eigenvalues -- 4.18874 4.19572 4.23380 4.25328 4.26419 Beta virt. eigenvalues -- 4.27699 4.28370 4.28609 4.30453 4.32537 Beta virt. eigenvalues -- 4.33745 4.34836 4.36029 4.37746 4.39871 Beta virt. eigenvalues -- 4.40438 4.41295 4.42365 4.44116 4.45000 Beta virt. eigenvalues -- 4.45985 4.49715 4.50442 4.51611 4.52715 Beta virt. eigenvalues -- 4.53182 4.53726 4.56021 4.56809 4.57806 Beta virt. eigenvalues -- 4.58334 4.60079 4.60685 4.63637 4.64103 Beta virt. eigenvalues -- 4.64717 4.66758 4.69791 4.70396 4.73201 Beta virt. eigenvalues -- 4.73665 4.74184 4.76037 4.77199 4.78387 Beta virt. eigenvalues -- 4.79162 4.81629 4.82513 4.85186 4.87393 Beta virt. eigenvalues -- 4.89088 4.90197 4.91404 4.92649 4.94164 Beta virt. eigenvalues -- 4.95198 4.96520 4.97476 5.00581 5.03218 Beta virt. eigenvalues -- 5.05260 5.06136 5.06696 5.06931 5.08678 Beta virt. eigenvalues -- 5.09366 5.10285 5.12231 5.12909 5.14908 Beta virt. eigenvalues -- 5.16262 5.16629 5.18141 5.19722 5.20823 Beta virt. eigenvalues -- 5.21934 5.24524 5.25932 5.26384 5.28589 Beta virt. eigenvalues -- 5.29666 5.31392 5.33333 5.34267 5.36649 Beta virt. eigenvalues -- 5.38540 5.39546 5.41849 5.42908 5.44114 Beta virt. eigenvalues -- 5.46941 5.48792 5.49552 5.50662 5.52415 Beta virt. eigenvalues -- 5.55820 5.57548 5.58733 5.59195 5.61771 Beta virt. eigenvalues -- 5.64186 5.66719 5.67740 5.71400 5.75484 Beta virt. eigenvalues -- 5.77840 5.80298 5.84614 5.86845 5.88678 Beta virt. eigenvalues -- 5.89306 5.90303 5.92251 5.94052 5.95365 Beta virt. eigenvalues -- 5.97168 5.98779 6.01195 6.05973 6.07112 Beta virt. eigenvalues -- 6.09485 6.12256 6.16780 6.18361 6.21378 Beta virt. eigenvalues -- 6.24398 6.28333 6.33617 6.39478 6.44896 Beta virt. eigenvalues -- 6.46133 6.49280 6.50254 6.57553 6.59206 Beta virt. eigenvalues -- 6.60710 6.61055 6.63608 6.64783 6.67572 Beta virt. eigenvalues -- 6.70198 6.70909 6.76565 6.78155 6.80908 Beta virt. eigenvalues -- 6.81362 6.83661 6.89168 6.94649 6.98321 Beta virt. eigenvalues -- 7.07282 7.08715 7.14014 7.18128 7.19080 Beta virt. eigenvalues -- 7.24564 7.25966 7.26748 7.34061 7.38181 Beta virt. eigenvalues -- 7.46491 7.55060 7.66779 7.76640 7.93156 Beta virt. eigenvalues -- 7.96812 8.25860 8.33797 13.27204 14.76072 Beta virt. eigenvalues -- 16.75641 17.34524 17.63724 17.74020 18.13419 Beta virt. eigenvalues -- 18.40131 19.38998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.388569 0.477802 0.015285 0.000472 -0.051238 -0.043476 2 C 0.477802 7.066003 0.447643 0.435660 -0.731597 0.022767 3 H 0.015285 0.447643 0.367786 -0.008341 -0.105043 0.012314 4 H 0.000472 0.435660 -0.008341 0.399009 -0.035773 -0.007267 5 C -0.051238 -0.731597 -0.105043 -0.035773 6.300707 -0.506246 6 C -0.043476 0.022767 0.012314 -0.007267 -0.506246 6.585797 7 H -0.002158 0.019765 -0.006598 0.005514 -0.011353 0.339093 8 H -0.037459 -0.159286 -0.008516 -0.010403 -0.132952 0.467108 9 C 0.007585 -0.001321 0.001733 0.001863 0.086270 -0.085390 10 H 0.001566 0.011079 0.001758 -0.000913 -0.091640 0.039381 11 H 0.000349 -0.007379 0.001137 -0.001566 0.008389 -0.071111 12 C -0.001355 -0.016558 -0.000009 0.000197 -0.049588 -0.018278 13 H 0.000297 0.002156 -0.000021 0.000191 0.007088 -0.003150 14 H -0.000306 -0.002534 0.000136 -0.000179 0.003911 -0.018125 15 C 0.003083 -0.070214 -0.011027 -0.021724 -0.195993 -0.100672 16 H -0.002886 -0.038917 -0.003016 -0.001074 0.033986 -0.008349 17 H 0.002439 0.018598 -0.000739 0.002224 -0.060417 -0.071111 18 H -0.002992 -0.018444 -0.001122 -0.015811 -0.094047 0.029890 19 O 0.014711 0.015575 0.006394 0.007624 -0.800198 0.318584 20 H -0.005787 -0.058979 -0.003328 -0.001377 0.115188 -0.052261 21 O 0.000026 0.000561 -0.000020 0.000048 -0.007955 0.001929 22 O 0.000027 0.000560 -0.000007 0.000069 0.006124 -0.016840 7 8 9 10 11 12 1 H -0.002158 -0.037459 0.007585 0.001566 0.000349 -0.001355 2 C 0.019765 -0.159286 -0.001321 0.011079 -0.007379 -0.016558 3 H -0.006598 -0.008516 0.001733 0.001758 0.001137 -0.000009 4 H 0.005514 -0.010403 0.001863 -0.000913 -0.001566 0.000197 5 C -0.011353 -0.132952 0.086270 -0.091640 0.008389 -0.049588 6 C 0.339093 0.467108 -0.085390 0.039381 -0.071111 -0.018278 7 H 0.725001 -0.170230 -0.044230 -0.001130 -0.096348 -0.015255 8 H -0.170230 0.845729 -0.221598 0.004419 0.076888 -0.029883 9 C -0.044230 -0.221598 6.100090 0.315482 0.253203 -0.220735 10 H -0.001130 0.004419 0.315482 0.549609 0.017555 -0.059252 11 H -0.096348 0.076888 0.253203 0.017555 0.849134 -0.067956 12 C -0.015255 -0.029883 -0.220735 -0.059252 -0.067956 6.147101 13 H -0.002467 -0.009396 0.003291 -0.032293 -0.001122 0.380174 14 H -0.021639 0.005010 0.008518 0.016322 0.006605 0.314432 15 C -0.009515 0.019785 -0.018610 -0.015145 -0.022606 0.001536 16 H -0.020489 0.011064 0.000920 -0.001599 0.004831 0.004233 17 H 0.009795 -0.015157 0.022574 -0.016080 -0.052968 0.004156 18 H 0.001269 0.007263 -0.000485 0.001679 0.007770 -0.002980 19 O 0.007900 -0.007043 -0.019801 0.036330 0.004052 0.011579 20 H -0.007029 0.021516 0.000188 -0.028944 0.003177 -0.000178 21 O 0.005683 -0.001087 0.078715 -0.005842 -0.039770 -0.067519 22 O -0.001471 -0.002553 0.012932 -0.024159 -0.034708 -0.028502 13 14 15 16 17 18 1 H 0.000297 -0.000306 0.003083 -0.002886 0.002439 -0.002992 2 C 0.002156 -0.002534 -0.070214 -0.038917 0.018598 -0.018444 3 H -0.000021 0.000136 -0.011027 -0.003016 -0.000739 -0.001122 4 H 0.000191 -0.000179 -0.021724 -0.001074 0.002224 -0.015811 5 C 0.007088 0.003911 -0.195993 0.033986 -0.060417 -0.094047 6 C -0.003150 -0.018125 -0.100672 -0.008349 -0.071111 0.029890 7 H -0.002467 -0.021639 -0.009515 -0.020489 0.009795 0.001269 8 H -0.009396 0.005010 0.019785 0.011064 -0.015157 0.007263 9 C 0.003291 0.008518 -0.018610 0.000920 0.022574 -0.000485 10 H -0.032293 0.016322 -0.015145 -0.001599 -0.016080 0.001679 11 H -0.001122 0.006605 -0.022606 0.004831 -0.052968 0.007770 12 C 0.380174 0.314432 0.001536 0.004233 0.004156 -0.002980 13 H 0.438687 -0.041087 -0.000379 -0.000123 0.000033 -0.000062 14 H -0.041087 0.438728 0.001152 0.000478 -0.000997 0.000015 15 C -0.000379 0.001152 6.481137 0.377519 0.394396 0.489087 16 H -0.000123 0.000478 0.377519 0.368022 -0.001157 -0.013281 17 H 0.000033 -0.000997 0.394396 -0.001157 0.465528 -0.043294 18 H -0.000062 0.000015 0.489087 -0.013281 -0.043294 0.482079 19 O -0.001943 0.000893 0.060004 -0.001311 0.002667 -0.007710 20 H -0.000344 0.000046 0.018005 -0.002591 0.016595 0.002038 21 O -0.070478 0.044688 0.001385 0.000137 0.001175 -0.000123 22 O 0.034049 -0.000011 0.000499 0.000049 0.000979 -0.000024 19 20 21 22 1 H 0.014711 -0.005787 0.000026 0.000027 2 C 0.015575 -0.058979 0.000561 0.000560 3 H 0.006394 -0.003328 -0.000020 -0.000007 4 H 0.007624 -0.001377 0.000048 0.000069 5 C -0.800198 0.115188 -0.007955 0.006124 6 C 0.318584 -0.052261 0.001929 -0.016840 7 H 0.007900 -0.007029 0.005683 -0.001471 8 H -0.007043 0.021516 -0.001087 -0.002553 9 C -0.019801 0.000188 0.078715 0.012932 10 H 0.036330 -0.028944 -0.005842 -0.024159 11 H 0.004052 0.003177 -0.039770 -0.034708 12 C 0.011579 -0.000178 -0.067519 -0.028502 13 H -0.001943 -0.000344 -0.070478 0.034049 14 H 0.000893 0.000046 0.044688 -0.000011 15 C 0.060004 0.018005 0.001385 0.000499 16 H -0.001311 -0.002591 0.000137 0.000049 17 H 0.002667 0.016595 0.001175 0.000979 18 H -0.007710 0.002038 -0.000123 -0.000024 19 O 9.195586 0.081043 -0.000218 -0.000778 20 H 0.081043 0.754824 0.000530 0.000469 21 O -0.000218 0.000530 8.563536 -0.286286 22 O -0.000778 0.000469 -0.286286 8.682304 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000214 0.000933 -0.000129 0.000157 -0.000745 0.000861 2 C 0.000933 0.012758 -0.000624 0.000671 -0.005312 0.001974 3 H -0.000129 -0.000624 0.000284 0.000153 -0.000377 0.000620 4 H 0.000157 0.000671 0.000153 0.000046 -0.000892 0.000683 5 C -0.000745 -0.005312 -0.000377 -0.000892 0.013929 -0.008388 6 C 0.000861 0.001974 0.000620 0.000683 -0.008388 0.039925 7 H 0.000780 0.011844 -0.000449 -0.000361 0.001358 0.020313 8 H -0.001480 -0.015372 0.000020 0.000268 0.005907 -0.032803 9 C -0.000039 0.001745 0.000081 -0.000497 0.011221 0.008082 10 H -0.000163 -0.002068 -0.000013 0.000028 -0.005161 -0.002035 11 H -0.000320 -0.003811 -0.000133 -0.000062 -0.010955 -0.031026 12 C 0.000041 -0.000648 0.000157 -0.000106 0.001488 -0.000686 13 H 0.000084 0.000551 -0.000004 0.000018 0.001034 0.001070 14 H -0.000071 -0.000509 -0.000039 -0.000015 -0.001463 -0.005698 15 C -0.000070 -0.000628 0.000311 0.000045 -0.000841 0.004462 16 H -0.000074 -0.001269 0.000106 -0.000032 -0.001566 -0.001078 17 H 0.000170 0.002935 0.000019 -0.000030 0.000319 0.005046 18 H -0.000073 -0.000984 -0.000036 -0.000084 0.001675 -0.002418 19 O -0.000064 -0.001475 0.000044 -0.000046 -0.001347 0.001245 20 H -0.000052 -0.000827 -0.000017 -0.000020 -0.001781 0.001596 21 O 0.000002 -0.000077 0.000019 -0.000020 -0.000338 -0.001985 22 O 0.000016 0.000177 0.000003 0.000006 0.000945 0.000483 7 8 9 10 11 12 1 H 0.000780 -0.001480 -0.000039 -0.000163 -0.000320 0.000041 2 C 0.011844 -0.015372 0.001745 -0.002068 -0.003811 -0.000648 3 H -0.000449 0.000020 0.000081 -0.000013 -0.000133 0.000157 4 H -0.000361 0.000268 -0.000497 0.000028 -0.000062 -0.000106 5 C 0.001358 0.005907 0.011221 -0.005161 -0.010955 0.001488 6 C 0.020313 -0.032803 0.008082 -0.002035 -0.031026 -0.000686 7 H 0.072185 -0.047616 -0.007769 -0.004625 -0.023823 -0.012175 8 H -0.047616 0.065526 -0.018663 0.007683 0.016272 0.017921 9 C -0.007769 -0.018663 0.107025 -0.012388 -0.074266 0.020221 10 H -0.004625 0.007683 -0.012388 0.009550 0.005104 0.002627 11 H -0.023823 0.016272 -0.074266 0.005104 0.090996 0.022749 12 C -0.012175 0.017921 0.020221 0.002627 0.022749 -0.086170 13 H 0.005642 -0.007134 0.006230 -0.001697 -0.011739 0.007599 14 H -0.007382 0.004584 -0.014911 0.000917 0.009794 0.020151 15 C -0.003141 0.002029 -0.002511 -0.000871 0.000140 -0.000375 16 H -0.005279 0.002202 0.002846 0.000618 0.003127 0.000380 17 H 0.000806 -0.001120 -0.003502 -0.000530 -0.002877 -0.001546 18 H 0.001451 -0.000664 0.000480 -0.000419 -0.000441 0.000137 19 O -0.001469 0.002067 -0.001417 0.001032 0.001030 0.000078 20 H -0.001671 0.002990 -0.003931 0.001469 0.002769 -0.000556 21 O -0.000641 -0.000149 -0.018283 -0.000862 0.034293 -0.023225 22 O 0.000510 -0.000144 0.007845 0.005788 -0.018373 0.019113 13 14 15 16 17 18 1 H 0.000084 -0.000071 -0.000070 -0.000074 0.000170 -0.000073 2 C 0.000551 -0.000509 -0.000628 -0.001269 0.002935 -0.000984 3 H -0.000004 -0.000039 0.000311 0.000106 0.000019 -0.000036 4 H 0.000018 -0.000015 0.000045 -0.000032 -0.000030 -0.000084 5 C 0.001034 -0.001463 -0.000841 -0.001566 0.000319 0.001675 6 C 0.001070 -0.005698 0.004462 -0.001078 0.005046 -0.002418 7 H 0.005642 -0.007382 -0.003141 -0.005279 0.000806 0.001451 8 H -0.007134 0.004584 0.002029 0.002202 -0.001120 -0.000664 9 C 0.006230 -0.014911 -0.002511 0.002846 -0.003502 0.000480 10 H -0.001697 0.000917 -0.000871 0.000618 -0.000530 -0.000419 11 H -0.011739 0.009794 0.000140 0.003127 -0.002877 -0.000441 12 C 0.007599 0.020151 -0.000375 0.000380 -0.001546 0.000137 13 H 0.003184 -0.005212 -0.000192 -0.000089 0.000146 -0.000008 14 H -0.005212 0.007371 0.000280 0.000104 0.000010 0.000022 15 C -0.000192 0.000280 0.002607 -0.000582 0.000334 0.000049 16 H -0.000089 0.000104 -0.000582 0.004804 -0.003125 -0.001815 17 H 0.000146 0.000010 0.000334 -0.003125 0.003753 0.001959 18 H -0.000008 0.000022 0.000049 -0.001815 0.001959 0.001582 19 O -0.000033 0.000012 -0.000226 0.000569 -0.001298 -0.000341 20 H -0.000083 0.000047 -0.000522 0.000336 -0.001227 -0.000110 21 O 0.007459 -0.006437 0.000189 0.000046 -0.000494 0.000068 22 O -0.011464 0.002733 -0.000282 -0.000053 0.000182 -0.000024 19 20 21 22 1 H -0.000064 -0.000052 0.000002 0.000016 2 C -0.001475 -0.000827 -0.000077 0.000177 3 H 0.000044 -0.000017 0.000019 0.000003 4 H -0.000046 -0.000020 -0.000020 0.000006 5 C -0.001347 -0.001781 -0.000338 0.000945 6 C 0.001245 0.001596 -0.001985 0.000483 7 H -0.001469 -0.001671 -0.000641 0.000510 8 H 0.002067 0.002990 -0.000149 -0.000144 9 C -0.001417 -0.003931 -0.018283 0.007845 10 H 0.001032 0.001469 -0.000862 0.005788 11 H 0.001030 0.002769 0.034293 -0.018373 12 C 0.000078 -0.000556 -0.023225 0.019113 13 H -0.000033 -0.000083 0.007459 -0.011464 14 H 0.000012 0.000047 -0.006437 0.002733 15 C -0.000226 -0.000522 0.000189 -0.000282 16 H 0.000569 0.000336 0.000046 -0.000053 17 H -0.001298 -0.001227 -0.000494 0.000182 18 H -0.000341 -0.000110 0.000068 -0.000024 19 O 0.001082 0.000714 -0.000001 0.000036 20 H 0.000714 0.001202 0.000007 -0.000345 21 O -0.000001 0.000007 0.456650 -0.157552 22 O 0.000036 -0.000345 -0.157552 0.854761 Mulliken charges and spin densities: 1 2 1 H 0.235447 -0.000023 2 C -1.412937 -0.000018 3 H 0.293599 -0.000006 4 H 0.251556 -0.000091 5 C 2.312378 -0.001291 6 C -0.814586 0.000243 7 H 0.295893 -0.001512 8 H 0.346781 0.002326 9 C -0.281194 0.007597 10 H 0.281816 0.003982 11 H 0.162446 0.008447 12 C -0.285359 -0.012827 13 H 0.296901 -0.004640 14 H 0.243944 0.004289 15 C -1.381706 0.000203 16 H 0.293556 0.000176 17 H 0.320760 -0.000071 18 H 0.179286 0.000004 19 O -0.923940 0.000191 20 H 0.147200 -0.000011 21 O -0.219116 0.288670 22 O -0.342722 0.704361 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.632335 -0.000138 5 C 2.312378 -0.001291 6 C -0.171913 0.001057 9 C 0.163068 0.020027 12 C 0.255485 -0.013177 15 C -0.588104 0.000312 19 O -0.776741 0.000180 21 O -0.219116 0.288670 22 O -0.342722 0.704361 APT charges: 1 1 H -0.004313 2 C 0.004438 3 H -0.001070 4 H -0.011885 5 C 0.511987 6 C 0.030423 7 H -0.026250 8 H -0.024930 9 C 0.001843 10 H -0.003455 11 H -0.012248 12 C 0.419931 13 H -0.016175 14 H -0.012823 15 C -0.026842 16 H -0.001658 17 H -0.015788 18 H -0.006256 19 O -0.626475 20 H 0.240010 21 O -0.310565 22 O -0.107898 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.012831 5 C 0.511987 6 C -0.020757 9 C -0.013860 12 C 0.390932 15 C -0.050544 19 O -0.386465 21 O -0.310565 22 O -0.107898 Electronic spatial extent (au): = 1849.7906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7492 Y= 1.8124 Z= 1.5111 Tot= 2.9373 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.4524 YY= -53.5136 ZZ= -57.7459 XY= 2.7730 XZ= -3.0154 YZ= -1.6519 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2151 YY= 6.7237 ZZ= 2.4914 XY= 2.7730 XZ= -3.0154 YZ= -1.6519 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.1775 YYY= -9.7311 ZZZ= -1.1481 XYY= 7.7669 XXY= 17.7740 XXZ= 4.8692 XZZ= 10.1354 YZZ= 2.6231 YYZ= 0.3085 XYZ= 1.8251 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1980.8950 YYYY= -263.6269 ZZZZ= -247.5704 XXXY= 44.3733 XXXZ= -10.2746 YYYX= 8.2293 YYYZ= 13.4575 ZZZX= 0.8084 ZZZY= 1.4524 XXYY= -356.2281 XXZZ= -350.8603 YYZZ= -85.2573 XXYZ= -12.7295 YYXZ= -1.3425 ZZXY= -5.3767 N-N= 4.809161927483D+02 E-N=-2.041747040834D+03 KE= 4.593159127829D+02 Exact polarizability: 102.916 -4.771 85.337 -1.993 1.010 80.649 Approx polarizability: 93.085 -4.599 96.238 -1.156 4.672 91.715 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00299 0.00107 0.00100 2 C(13) 0.00003 0.03901 0.01392 0.01301 3 H(1) 0.00000 -0.01190 -0.00425 -0.00397 4 H(1) 0.00002 0.10856 0.03874 0.03621 5 C(13) 0.00052 0.58295 0.20801 0.19445 6 C(13) -0.00090 -1.00728 -0.35942 -0.33599 7 H(1) 0.00012 0.52699 0.18804 0.17579 8 H(1) 0.00000 0.01133 0.00404 0.00378 9 C(13) 0.00632 7.10873 2.53657 2.37122 10 H(1) -0.00012 -0.51528 -0.18386 -0.17188 11 H(1) -0.00022 -0.96448 -0.34415 -0.32171 12 C(13) -0.01104 -12.41581 -4.43027 -4.14147 13 H(1) 0.00335 14.97921 5.34495 4.99653 14 H(1) 0.00021 0.94762 0.33813 0.31609 15 C(13) 0.00001 0.00807 0.00288 0.00269 16 H(1) 0.00000 0.00556 0.00198 0.00185 17 H(1) 0.00000 -0.00563 -0.00201 -0.00188 18 H(1) 0.00000 -0.01654 -0.00590 -0.00552 19 O(17) 0.00000 -0.00177 -0.00063 -0.00059 20 H(1) 0.00000 -0.01086 -0.00388 -0.00362 21 O(17) 0.04054 -24.57757 -8.76989 -8.19820 22 O(17) 0.03946 -23.91911 -8.53493 -7.97856 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000861 -0.000422 -0.000439 2 Atom 0.001162 -0.000524 -0.000638 3 Atom 0.000801 -0.000321 -0.000480 4 Atom 0.000753 -0.000358 -0.000395 5 Atom 0.002811 -0.001306 -0.001505 6 Atom 0.003689 -0.001821 -0.001867 7 Atom 0.002061 -0.000456 -0.001604 8 Atom 0.002524 -0.001087 -0.001437 9 Atom 0.019242 -0.002233 -0.017009 10 Atom 0.013388 -0.006081 -0.007306 11 Atom 0.006394 -0.005252 -0.001142 12 Atom 0.010707 0.000263 -0.010970 13 Atom 0.000948 0.003128 -0.004076 14 Atom 0.000191 0.007080 -0.007271 15 Atom 0.001521 -0.000836 -0.000685 16 Atom 0.001113 -0.000716 -0.000397 17 Atom 0.001724 -0.001014 -0.000710 18 Atom 0.000933 -0.000498 -0.000436 19 Atom 0.001748 -0.000872 -0.000875 20 Atom 0.002291 -0.000982 -0.001309 21 Atom -0.048450 0.193093 -0.144643 22 Atom -0.087431 0.342882 -0.255451 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000382 0.000319 -0.000101 2 Atom -0.000452 0.000128 -0.000034 3 Atom -0.000431 -0.000061 0.000036 4 Atom -0.000099 0.000052 -0.000005 5 Atom 0.000270 0.000023 0.000018 6 Atom -0.001925 0.000762 -0.000166 7 Atom -0.001980 -0.000519 0.000259 8 Atom -0.001769 0.001227 -0.000603 9 Atom 0.015320 0.002189 0.003380 10 Atom 0.001644 0.001017 0.001921 11 Atom 0.000401 -0.006258 -0.000842 12 Atom -0.013047 0.003678 0.000517 13 Atom -0.011810 0.007896 -0.006830 14 Atom -0.011145 -0.002873 0.002444 15 Atom 0.000086 -0.000681 -0.000016 16 Atom -0.000195 -0.000776 0.000091 17 Atom 0.000597 -0.001147 -0.000244 18 Atom 0.000169 -0.000361 -0.000044 19 Atom 0.000194 0.000575 -0.000040 20 Atom 0.001055 0.000475 0.000205 21 Atom 0.844494 -0.706690 -0.862543 22 Atom 1.626474 -1.317103 -1.540290 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.285 -0.102 -0.095 0.1186 0.8552 0.5046 1 H(1) Bbb -0.0005 -0.270 -0.097 -0.090 -0.3197 -0.4483 0.8348 Bcc 0.0010 0.556 0.198 0.185 0.9401 -0.2604 0.2202 Baa -0.0006 -0.087 -0.031 -0.029 -0.0286 0.1638 0.9861 2 C(13) Bbb -0.0006 -0.086 -0.031 -0.029 0.2510 0.9561 -0.1515 Bcc 0.0013 0.172 0.062 0.058 0.9676 -0.2432 0.0685 Baa -0.0005 -0.262 -0.094 -0.087 -0.1246 -0.4949 0.8600 3 H(1) Bbb -0.0005 -0.245 -0.087 -0.082 0.3004 0.8073 0.5081 Bcc 0.0010 0.507 0.181 0.169 0.9457 -0.3216 -0.0481 Baa -0.0004 -0.212 -0.076 -0.071 -0.0437 0.0198 0.9988 4 H(1) Bbb -0.0004 -0.196 -0.070 -0.065 0.0891 0.9959 -0.0159 Bcc 0.0008 0.408 0.145 0.136 0.9951 -0.0883 0.0453 Baa -0.0015 -0.202 -0.072 -0.067 0.0005 -0.0912 0.9958 5 C(13) Bbb -0.0013 -0.177 -0.063 -0.059 -0.0655 0.9937 0.0911 Bcc 0.0028 0.380 0.135 0.127 0.9979 0.0653 0.0055 Baa -0.0024 -0.327 -0.117 -0.109 0.3130 0.9386 -0.1452 6 C(13) Bbb -0.0020 -0.262 -0.094 -0.087 -0.0726 0.1760 0.9817 Bcc 0.0044 0.589 0.210 0.197 0.9470 -0.2967 0.1232 Baa -0.0017 -0.895 -0.319 -0.299 0.1834 0.0895 0.9790 7 H(1) Bbb -0.0015 -0.822 -0.293 -0.274 0.4567 0.8741 -0.1655 Bcc 0.0032 1.717 0.613 0.573 0.8705 -0.4775 -0.1194 Baa -0.0019 -1.013 -0.362 -0.338 0.1046 0.7301 0.6753 8 H(1) Bbb -0.0017 -0.915 -0.327 -0.305 -0.4396 -0.5752 0.6899 Bcc 0.0036 1.928 0.688 0.643 0.8921 -0.3690 0.2608 Baa -0.0178 -2.389 -0.852 -0.797 0.0499 -0.2586 0.9647 9 C(13) Bbb -0.0097 -1.300 -0.464 -0.434 -0.4677 0.8474 0.2513 Bcc 0.0275 3.689 1.316 1.230 0.8825 0.4638 0.0786 Baa -0.0087 -4.648 -1.658 -1.550 0.0070 -0.5928 0.8053 10 H(1) Bbb -0.0049 -2.604 -0.929 -0.869 -0.1049 0.8005 0.5901 Bcc 0.0136 7.252 2.588 2.419 0.9945 0.0886 0.0565 Baa -0.0056 -2.988 -1.066 -0.997 0.2099 0.8640 0.4577 11 H(1) Bbb -0.0044 -2.331 -0.832 -0.777 0.4489 -0.5011 0.7399 Bcc 0.0100 5.319 1.898 1.774 0.8686 0.0501 -0.4930 Baa -0.0127 -1.705 -0.608 -0.569 -0.3488 -0.3850 0.8544 12 C(13) Bbb -0.0071 -0.950 -0.339 -0.317 0.4368 0.7398 0.5117 Bcc 0.0198 2.655 0.947 0.886 0.8292 -0.5517 0.0899 Baa -0.0106 -5.630 -2.009 -1.878 0.7637 0.4106 -0.4982 13 H(1) Bbb -0.0081 -4.316 -1.540 -1.440 0.1579 0.6295 0.7608 Bcc 0.0186 9.946 3.549 3.318 -0.6260 0.6597 -0.4159 Baa -0.0088 -4.694 -1.675 -1.566 0.6576 0.3597 0.6620 14 H(1) Bbb -0.0071 -3.781 -1.349 -1.261 -0.4675 -0.4942 0.7329 Bcc 0.0159 8.475 3.024 2.827 -0.5908 0.7914 0.1568 Baa -0.0009 -0.118 -0.042 -0.039 0.2741 -0.1982 0.9411 15 C(13) Bbb -0.0008 -0.112 -0.040 -0.037 0.0220 0.9796 0.1999 Bcc 0.0017 0.230 0.082 0.077 0.9615 0.0341 -0.2728 Baa -0.0007 -0.396 -0.141 -0.132 -0.0866 0.8977 -0.4320 16 H(1) Bbb -0.0007 -0.385 -0.137 -0.128 0.3903 0.4296 0.8143 Bcc 0.0015 0.780 0.278 0.260 0.9166 -0.0981 -0.3875 Baa -0.0012 -0.623 -0.222 -0.208 0.3167 0.2325 0.9196 17 H(1) Bbb -0.0011 -0.607 -0.217 -0.202 -0.2598 0.9537 -0.1516 Bcc 0.0023 1.229 0.439 0.410 0.9122 0.1909 -0.3625 Baa -0.0005 -0.280 -0.100 -0.094 0.2038 0.2595 0.9440 18 H(1) Bbb -0.0005 -0.276 -0.098 -0.092 -0.1681 0.9592 -0.2274 Bcc 0.0010 0.556 0.198 0.186 0.9645 0.1124 -0.2392 Baa -0.0010 0.075 0.027 0.025 -0.2103 0.4601 0.8626 19 O(17) Bbb -0.0008 0.061 0.022 0.020 0.0364 0.8854 -0.4633 Bcc 0.0019 -0.136 -0.049 -0.045 0.9770 0.0660 0.2030 Baa -0.0014 -0.752 -0.268 -0.251 0.0261 -0.4847 0.8743 20 H(1) Bbb -0.0013 -0.672 -0.240 -0.224 -0.3088 0.8279 0.4682 Bcc 0.0027 1.424 0.508 0.475 0.9508 0.2821 0.1281 Baa -0.8554 61.894 22.085 20.645 0.0753 0.5966 0.7990 21 O(17) Bbb -0.7715 55.827 19.921 18.622 0.8323 -0.4789 0.2792 Bcc 1.6269 -117.721 -42.006 -39.267 0.5493 0.6439 -0.5326 Baa -1.5319 110.848 39.553 36.975 -0.3273 0.7530 0.5709 22 O(17) Bbb -1.4897 107.791 38.463 35.955 0.7623 -0.1466 0.6305 Bcc 3.0216 -218.639 -78.016 -72.930 0.5584 0.6415 -0.5260 --------------------------------------------------------------------------------- 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 --- -11.8811 -5.5303 -0.0011 -0.0006 0.0008 2.7349 Low frequencies --- 37.7288 64.0817 106.8068 Diagonal vibrational polarizability: 42.9544194 19.9194452 57.1518485 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 -- 37.5695 64.0665 106.7907 Red. masses -- 3.8160 5.0081 3.0464 Frc consts -- 0.0032 0.0121 0.0205 IR Inten -- 2.3318 1.3592 3.5613 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.13 -0.18 0.09 -0.09 -0.11 0.12 0.07 -0.03 2 6 0.04 -0.01 -0.14 0.02 -0.09 -0.12 0.03 0.06 -0.05 3 1 0.03 0.07 -0.24 -0.11 -0.09 -0.14 0.02 0.06 -0.04 4 1 0.02 0.03 -0.11 0.06 -0.16 -0.20 0.00 0.11 -0.12 5 6 -0.01 0.00 0.01 0.04 0.00 0.01 -0.04 0.00 0.02 6 6 0.01 -0.03 0.02 -0.01 0.09 0.16 -0.01 -0.04 0.12 7 1 0.03 -0.04 0.05 -0.11 0.07 0.18 -0.02 -0.04 0.11 8 1 0.03 0.00 0.03 0.05 0.13 0.17 0.05 -0.04 0.12 9 6 0.00 -0.07 -0.01 0.00 0.14 0.21 -0.02 -0.04 0.18 10 1 0.04 0.04 -0.16 -0.03 0.07 0.32 -0.10 -0.17 0.36 11 1 -0.06 -0.24 -0.06 0.04 0.27 0.25 0.06 0.18 0.24 12 6 0.00 -0.01 0.20 0.01 0.07 0.03 -0.03 -0.11 -0.13 13 1 0.01 0.25 0.26 -0.13 0.03 0.01 -0.12 -0.39 -0.21 14 1 0.00 -0.15 0.42 0.16 0.08 0.01 -0.01 0.06 -0.37 15 6 -0.11 0.13 0.04 -0.06 -0.03 -0.02 -0.16 -0.03 -0.01 16 1 -0.16 0.20 -0.03 -0.25 -0.04 -0.02 -0.25 -0.04 0.00 17 1 -0.13 0.15 0.16 -0.01 0.06 0.07 -0.16 -0.01 0.04 18 1 -0.11 0.14 0.02 -0.01 -0.15 -0.14 -0.15 -0.05 -0.11 19 8 0.03 -0.08 0.10 0.23 0.01 0.00 -0.01 0.03 -0.01 20 1 -0.01 -0.07 0.20 0.20 0.02 0.09 -0.09 -0.02 0.04 21 8 0.00 -0.11 0.04 0.03 -0.01 -0.14 0.01 0.03 -0.05 22 8 0.04 0.15 -0.24 -0.26 -0.14 -0.09 0.20 0.08 -0.04 4 5 6 A A A Frequencies -- 129.6740 148.2764 226.5399 Red. masses -- 2.2336 4.2213 1.0617 Frc consts -- 0.0221 0.0547 0.0321 IR Inten -- 1.6953 1.6004 6.3290 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.08 0.06 -0.22 -0.17 -0.01 -0.20 -0.39 -0.17 2 6 -0.03 -0.02 0.03 -0.13 -0.12 0.01 0.01 0.02 0.01 3 1 -0.07 -0.08 0.11 -0.22 -0.10 -0.03 0.34 0.29 -0.28 4 1 0.00 -0.07 -0.02 -0.05 -0.24 0.08 -0.08 0.19 0.48 5 6 0.01 0.00 -0.04 -0.01 0.05 0.02 0.00 0.00 -0.01 6 6 0.00 0.00 -0.13 -0.08 0.18 0.04 0.00 0.00 -0.01 7 1 -0.06 0.15 -0.36 -0.08 0.09 0.16 -0.01 0.01 -0.04 8 1 0.08 -0.26 -0.22 -0.15 0.30 0.08 0.01 -0.03 -0.02 9 6 -0.03 0.09 0.18 -0.07 0.11 -0.11 0.00 0.02 0.03 10 1 0.02 -0.07 0.43 -0.19 0.13 -0.15 0.00 -0.01 0.06 11 1 -0.13 0.37 0.25 -0.02 0.06 -0.12 -0.01 0.06 0.04 12 6 0.01 -0.01 0.06 0.03 -0.05 -0.12 0.00 0.01 0.01 13 1 -0.01 -0.10 0.04 0.19 -0.20 -0.14 0.00 0.00 0.01 14 1 0.10 0.04 -0.01 0.09 0.02 -0.23 0.01 0.01 0.00 15 6 0.11 0.01 -0.02 0.05 0.02 0.02 0.02 -0.03 -0.02 16 1 0.29 0.00 -0.01 -0.12 0.02 0.01 -0.20 -0.03 -0.03 17 1 0.06 -0.08 -0.12 0.17 0.16 0.06 0.14 0.13 0.05 18 1 0.05 0.12 0.10 0.14 -0.15 -0.01 0.12 -0.22 -0.09 19 8 -0.06 -0.02 -0.03 0.16 0.06 0.01 -0.01 0.01 -0.02 20 1 0.05 0.04 -0.12 0.07 0.03 0.13 -0.21 -0.12 0.10 21 8 -0.03 -0.09 0.05 -0.13 -0.20 0.12 0.00 0.00 0.01 22 8 0.01 0.04 -0.09 0.15 0.01 -0.02 -0.01 0.00 -0.01 7 8 9 A A A Frequencies -- 261.7913 282.3579 289.5586 Red. masses -- 1.5530 1.2328 1.7329 Frc consts -- 0.0627 0.0579 0.0856 IR Inten -- 16.0822 47.5327 37.9959 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.11 -0.08 -0.17 -0.30 -0.15 0.14 0.06 0.02 2 6 0.06 0.02 -0.03 -0.05 -0.05 -0.04 0.09 0.04 0.00 3 1 0.15 0.11 -0.13 0.05 0.11 -0.22 0.12 0.03 0.03 4 1 0.02 0.09 0.07 -0.06 -0.03 0.22 0.06 0.10 -0.03 5 6 0.03 0.00 0.00 -0.02 0.01 0.00 0.04 0.00 0.01 6 6 0.00 0.01 0.04 -0.01 0.01 0.04 0.03 -0.04 -0.01 7 1 0.02 -0.03 0.09 -0.02 -0.04 0.11 0.07 -0.04 -0.01 8 1 0.02 0.06 0.06 0.00 0.09 0.07 0.04 -0.05 -0.01 9 6 -0.04 -0.05 0.01 0.00 -0.01 0.02 -0.02 -0.07 0.00 10 1 -0.09 -0.04 -0.01 0.02 0.00 0.00 0.01 -0.08 0.02 11 1 -0.02 -0.06 0.01 0.00 -0.04 0.01 -0.01 -0.04 0.01 12 6 -0.08 -0.04 -0.03 0.01 -0.01 0.02 -0.09 -0.04 -0.04 13 1 -0.09 -0.09 -0.04 -0.01 0.01 0.02 -0.08 -0.11 -0.06 14 1 -0.12 -0.01 -0.07 0.02 -0.02 0.03 -0.15 0.00 -0.10 15 6 0.08 0.00 0.00 0.00 0.02 0.02 0.06 0.02 0.02 16 1 0.57 -0.05 0.06 0.23 0.01 0.03 -0.23 0.07 -0.03 17 1 -0.13 -0.32 -0.22 -0.11 -0.13 -0.09 0.22 0.24 0.14 18 1 -0.11 0.37 0.20 -0.09 0.20 0.11 0.20 -0.23 -0.05 19 8 0.08 0.01 -0.01 -0.04 0.02 -0.01 0.03 0.00 0.01 20 1 -0.23 -0.17 0.21 0.51 0.35 -0.40 0.57 0.32 -0.34 21 8 -0.08 0.01 0.01 0.05 0.01 -0.02 -0.12 0.00 0.03 22 8 -0.04 0.03 0.00 0.03 -0.02 0.01 -0.06 0.05 -0.01 10 11 12 A A A Frequencies -- 300.2690 352.6155 398.8994 Red. masses -- 2.9650 2.2320 2.6182 Frc consts -- 0.1575 0.1635 0.2455 IR Inten -- 19.3998 0.7129 2.7076 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 0.01 -0.04 -0.22 0.00 0.12 -0.14 -0.03 0.07 2 6 0.13 0.08 -0.03 -0.02 0.01 0.15 0.00 -0.09 0.07 3 1 0.26 0.13 -0.07 0.15 0.01 0.17 0.02 -0.13 0.13 4 1 0.03 0.25 -0.04 -0.04 0.05 0.36 0.03 -0.14 0.16 5 6 0.00 -0.06 0.04 0.02 0.00 0.01 0.03 -0.08 -0.05 6 6 -0.02 0.01 0.02 0.02 -0.03 -0.12 0.05 -0.08 0.09 7 1 -0.09 -0.02 0.04 0.09 0.11 -0.30 -0.01 -0.19 0.22 8 1 -0.11 0.05 0.03 -0.02 -0.26 -0.20 0.08 0.10 0.15 9 6 0.06 0.16 -0.06 0.00 -0.02 -0.03 0.11 0.00 0.02 10 1 0.11 0.15 -0.04 0.04 -0.04 0.01 0.15 -0.01 0.04 11 1 0.13 0.16 -0.06 -0.07 0.02 -0.02 0.22 0.02 0.03 12 6 0.09 0.12 -0.09 -0.01 -0.01 0.00 0.06 0.05 -0.07 13 1 0.22 0.01 -0.10 0.00 0.01 0.00 0.13 -0.11 -0.10 14 1 0.16 0.16 -0.15 -0.03 -0.01 0.01 0.05 0.13 -0.18 15 6 -0.09 -0.13 0.00 -0.18 0.01 -0.01 -0.05 0.15 0.03 16 1 0.10 -0.23 0.11 -0.09 0.00 0.00 0.00 0.36 -0.20 17 1 -0.24 -0.34 -0.11 -0.38 -0.18 0.07 -0.11 0.16 0.26 18 1 -0.20 0.07 -0.05 -0.30 0.23 -0.13 -0.10 0.26 0.16 19 8 -0.08 -0.10 0.08 0.17 0.02 0.00 -0.04 0.00 -0.16 20 1 0.23 0.09 -0.12 0.26 0.10 0.03 -0.21 -0.16 -0.16 21 8 -0.07 -0.08 0.08 0.00 0.01 0.00 -0.04 -0.02 0.07 22 8 -0.04 0.02 -0.02 0.00 0.00 0.00 -0.08 0.05 -0.02 13 14 15 A A A Frequencies -- 435.7527 475.6085 545.1004 Red. masses -- 2.5626 2.8961 3.0002 Frc consts -- 0.2867 0.3860 0.5252 IR Inten -- 4.6394 8.9726 2.1970 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.27 0.15 0.37 -0.12 -0.02 0.06 -0.21 0.03 2 6 0.04 0.08 0.09 0.12 -0.03 -0.03 0.17 -0.16 0.06 3 1 0.33 -0.03 0.27 0.12 0.03 -0.11 0.02 -0.15 0.02 4 1 -0.08 0.28 0.16 0.04 0.10 -0.19 0.29 -0.35 0.11 5 6 -0.01 -0.08 -0.12 -0.02 -0.11 0.10 0.19 0.03 0.01 6 6 -0.10 0.06 0.04 -0.10 -0.04 -0.03 0.09 0.15 -0.03 7 1 -0.25 -0.11 0.24 -0.12 0.08 -0.20 0.03 0.09 0.04 8 1 -0.05 0.31 0.14 -0.22 -0.24 -0.11 0.10 0.22 0.00 9 6 -0.09 0.06 0.02 -0.07 0.07 -0.03 -0.06 0.03 0.00 10 1 -0.13 0.08 -0.01 -0.05 0.07 -0.03 -0.17 0.04 -0.02 11 1 -0.12 0.02 0.01 -0.08 0.05 -0.03 -0.17 0.02 0.00 12 6 -0.04 0.00 0.04 -0.04 0.05 0.03 -0.08 -0.03 0.03 13 1 -0.10 0.10 0.06 -0.06 0.22 0.07 -0.15 0.06 0.04 14 1 0.03 -0.05 0.12 0.04 -0.05 0.17 -0.06 -0.07 0.09 15 6 0.03 0.08 -0.06 -0.02 -0.01 0.20 -0.04 0.02 -0.05 16 1 0.05 0.21 -0.20 -0.01 0.15 0.03 -0.19 -0.03 -0.01 17 1 0.04 0.13 0.04 0.00 0.06 0.34 -0.23 -0.12 0.13 18 1 0.03 0.08 0.06 -0.02 0.01 0.34 -0.12 0.15 -0.39 19 8 0.03 -0.17 -0.03 0.03 0.11 -0.15 -0.14 0.01 0.03 20 1 0.17 -0.05 -0.01 -0.12 -0.07 -0.23 -0.16 -0.09 -0.17 21 8 0.02 0.00 -0.06 -0.02 -0.02 -0.06 -0.06 0.01 -0.05 22 8 0.08 -0.05 0.02 0.09 -0.05 0.02 0.04 -0.02 0.02 16 17 18 A A A Frequencies -- 578.6713 760.6030 783.1756 Red. masses -- 3.5493 1.1542 3.7491 Frc consts -- 0.7003 0.3934 1.3549 IR Inten -- 4.0825 2.3247 1.7442 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.02 -0.02 -0.01 0.02 -0.01 -0.19 0.17 -0.04 2 6 -0.06 0.02 -0.01 -0.01 0.01 -0.01 -0.14 0.10 -0.06 3 1 -0.12 0.01 -0.01 -0.03 0.01 -0.01 -0.09 0.08 -0.02 4 1 -0.01 -0.07 0.05 -0.01 0.01 -0.02 -0.17 0.15 -0.04 5 6 0.00 0.05 -0.02 0.01 0.00 -0.01 0.02 0.01 -0.03 6 6 0.08 -0.12 0.05 0.01 -0.01 -0.06 0.20 0.19 -0.03 7 1 0.11 -0.08 0.01 0.08 -0.24 0.27 0.23 0.23 -0.08 8 1 0.15 -0.15 0.05 -0.09 0.37 0.06 0.35 0.14 -0.04 9 6 0.12 0.00 0.05 0.01 -0.02 -0.06 0.06 0.00 0.04 10 1 0.30 0.01 0.06 0.05 -0.32 0.41 -0.05 0.12 -0.16 11 1 0.29 0.02 0.06 -0.10 0.50 0.09 0.00 -0.19 -0.02 12 6 -0.09 0.19 -0.02 0.01 -0.02 -0.02 -0.01 -0.04 0.02 13 1 -0.21 0.55 0.06 0.11 0.23 0.06 -0.14 -0.07 0.00 14 1 0.04 -0.03 0.32 -0.12 -0.16 0.19 0.02 -0.01 -0.02 15 6 0.01 0.02 -0.07 -0.01 -0.02 0.05 -0.03 -0.10 0.23 16 1 0.04 -0.03 -0.01 -0.03 -0.04 0.07 -0.08 -0.10 0.24 17 1 0.04 0.02 -0.15 -0.03 -0.04 0.06 -0.08 -0.12 0.31 18 1 0.03 0.00 -0.06 -0.02 0.00 0.01 -0.05 -0.07 0.19 19 8 0.01 0.01 0.04 0.01 0.01 0.00 -0.01 -0.16 -0.13 20 1 0.01 0.04 0.10 -0.01 0.00 0.02 0.02 -0.13 -0.11 21 8 -0.22 -0.07 -0.11 0.00 0.00 0.00 -0.07 0.01 -0.04 22 8 0.14 -0.09 0.05 -0.01 0.01 0.00 0.01 0.00 0.01 19 20 21 A A A Frequencies -- 862.1980 930.0030 947.8165 Red. masses -- 1.4703 2.1918 1.5265 Frc consts -- 0.6440 1.1169 0.8080 IR Inten -- 2.8623 9.9812 0.8774 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.02 0.02 -0.20 -0.05 -0.08 0.31 -0.21 0.02 2 6 0.01 -0.02 0.01 -0.01 0.12 0.01 -0.10 0.05 0.06 3 1 0.07 -0.02 0.01 -0.41 0.17 -0.12 -0.25 0.26 -0.23 4 1 -0.04 0.06 -0.01 0.23 -0.27 0.06 -0.16 0.14 -0.25 5 6 -0.04 -0.02 0.03 0.11 0.09 0.05 0.04 -0.06 0.07 6 6 0.01 0.08 0.10 -0.07 -0.08 0.07 0.00 0.00 -0.01 7 1 0.06 0.32 -0.23 -0.16 0.01 -0.07 0.00 -0.03 0.03 8 1 0.02 -0.32 -0.05 -0.07 -0.24 0.02 -0.06 0.03 0.00 9 6 0.02 -0.01 -0.02 -0.07 0.01 -0.02 0.02 0.01 0.00 10 1 -0.32 -0.12 0.10 -0.21 -0.02 0.02 0.04 0.02 0.00 11 1 0.28 0.15 0.03 0.11 0.06 0.00 -0.06 -0.01 -0.01 12 6 0.06 -0.08 -0.07 -0.05 0.05 -0.06 0.04 -0.04 0.02 13 1 0.19 0.37 0.06 0.11 0.17 -0.01 -0.02 -0.05 0.01 14 1 -0.14 -0.32 0.29 -0.15 -0.03 0.06 0.08 -0.02 0.00 15 6 -0.02 0.01 -0.06 0.06 0.04 0.04 0.08 -0.04 -0.08 16 1 0.08 0.08 -0.13 -0.13 -0.14 0.23 -0.07 0.23 -0.37 17 1 0.06 0.08 -0.09 -0.11 -0.13 0.05 -0.15 -0.10 0.39 18 1 0.00 -0.01 0.11 0.01 0.10 -0.36 -0.08 0.25 -0.22 19 8 -0.01 -0.03 -0.01 0.01 -0.10 -0.08 0.01 0.00 0.02 20 1 0.03 -0.01 -0.04 0.03 -0.10 -0.11 0.01 -0.02 -0.04 21 8 -0.02 0.02 0.00 0.07 -0.02 0.05 -0.03 0.01 -0.02 22 8 -0.02 0.03 0.01 0.00 -0.01 -0.02 0.00 0.01 0.01 22 23 24 A A A Frequencies -- 957.7040 982.2882 1012.9236 Red. masses -- 3.3163 2.0951 1.3968 Frc consts -- 1.7921 1.1910 0.8444 IR Inten -- 17.0160 31.7290 0.2652 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 0.09 -0.06 0.39 -0.32 0.05 -0.24 -0.05 -0.09 2 6 0.04 0.04 -0.03 0.05 -0.02 0.11 0.05 0.09 0.00 3 1 -0.10 -0.04 0.05 -0.16 0.15 -0.15 -0.33 0.08 -0.05 4 1 0.19 -0.20 0.15 0.07 -0.07 -0.13 0.30 -0.33 0.12 5 6 0.05 0.03 -0.03 -0.10 0.09 0.11 0.01 -0.01 0.00 6 6 -0.09 -0.10 -0.02 0.00 0.03 -0.02 0.06 -0.02 0.02 7 1 -0.35 -0.18 0.04 0.25 0.01 0.06 0.11 -0.01 0.01 8 1 -0.10 0.00 0.02 -0.16 0.10 -0.01 -0.09 -0.04 0.01 9 6 0.00 0.06 0.02 0.03 -0.02 -0.01 -0.02 0.06 -0.04 10 1 -0.05 0.12 -0.09 0.22 -0.04 0.05 0.00 0.03 0.01 11 1 -0.07 -0.14 -0.03 -0.15 0.04 0.00 -0.14 0.12 -0.03 12 6 0.25 -0.19 0.06 0.03 -0.01 0.05 -0.03 -0.03 0.03 13 1 0.09 -0.03 0.07 -0.07 -0.16 0.00 -0.04 -0.10 0.01 14 1 0.45 -0.23 0.12 0.12 0.08 -0.08 -0.01 0.02 -0.04 15 6 0.01 0.03 0.05 -0.05 0.09 -0.04 -0.06 -0.08 -0.04 16 1 -0.05 -0.15 0.24 0.07 -0.13 0.19 0.18 0.21 -0.34 17 1 -0.02 -0.05 -0.07 0.13 0.13 -0.45 0.13 0.16 0.05 18 1 0.04 -0.04 -0.12 0.07 -0.12 0.02 -0.03 -0.10 0.49 19 8 0.01 0.01 0.00 0.01 -0.11 -0.11 0.00 -0.01 0.01 20 1 -0.01 0.00 0.01 0.05 0.00 0.06 0.04 0.05 0.07 21 8 -0.17 0.08 -0.11 -0.04 0.01 -0.03 0.00 0.00 0.00 22 8 -0.02 0.06 0.05 0.01 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1064.5398 1071.8798 1097.2321 Red. masses -- 1.9973 2.6084 1.9284 Frc consts -- 1.3336 1.7657 1.3679 IR Inten -- 12.3657 8.9698 2.8218 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.22 0.01 -0.10 0.04 -0.02 0.28 -0.21 0.04 2 6 -0.07 -0.02 -0.07 0.00 0.02 -0.02 -0.02 -0.01 0.08 3 1 0.20 -0.11 0.11 -0.04 -0.01 0.01 -0.08 0.13 -0.13 4 1 -0.22 0.22 0.03 0.03 -0.02 0.04 -0.06 0.04 -0.16 5 6 0.05 -0.05 0.09 0.02 -0.03 0.02 -0.03 -0.02 -0.05 6 6 0.11 -0.08 0.09 -0.10 0.06 -0.02 0.12 -0.11 -0.04 7 1 0.35 0.00 0.02 -0.34 0.07 -0.07 -0.21 -0.24 0.08 8 1 -0.16 -0.21 0.03 -0.33 0.04 -0.05 0.46 0.11 0.06 9 6 -0.05 0.12 -0.10 0.26 0.09 -0.03 -0.03 0.16 0.02 10 1 -0.02 0.03 0.04 0.35 0.08 -0.01 -0.28 0.26 -0.18 11 1 -0.27 0.25 -0.06 0.43 0.10 -0.02 0.15 -0.03 -0.04 12 6 -0.03 -0.04 0.07 -0.16 -0.15 0.06 -0.06 -0.08 -0.04 13 1 -0.03 -0.18 0.03 -0.24 -0.20 0.05 0.01 0.12 0.02 14 1 0.03 0.05 -0.08 -0.34 -0.14 0.03 -0.15 -0.19 0.12 15 6 0.00 0.07 -0.03 0.00 0.03 0.00 -0.03 0.03 0.02 16 1 0.00 -0.08 0.11 -0.01 -0.05 0.07 0.01 -0.10 0.15 17 1 0.03 0.02 -0.23 0.00 0.00 -0.08 0.04 0.03 -0.17 18 1 0.05 -0.02 -0.16 0.01 0.01 -0.08 0.03 -0.09 0.04 19 8 0.01 0.00 0.01 0.00 0.01 0.00 0.01 0.02 0.01 20 1 -0.09 -0.24 -0.36 -0.04 -0.07 -0.08 0.04 0.10 0.12 21 8 0.00 0.01 -0.02 0.02 0.00 0.01 0.04 0.00 0.02 22 8 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1144.5215 1210.0082 1244.7617 Red. masses -- 1.7090 2.0476 3.0018 Frc consts -- 1.3190 1.7663 2.7403 IR Inten -- 35.8866 11.4129 6.3833 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.02 -0.02 -0.10 0.12 -0.01 0.09 -0.20 -0.01 2 6 -0.04 0.05 0.01 0.01 -0.01 -0.05 -0.01 0.03 0.07 3 1 -0.16 0.10 -0.06 0.10 -0.10 0.09 -0.18 0.16 -0.13 4 1 -0.02 0.02 -0.04 0.00 0.01 0.10 0.04 -0.06 -0.16 5 6 0.09 -0.10 0.06 -0.03 0.05 0.10 0.03 -0.12 -0.18 6 6 0.00 0.05 -0.08 0.00 -0.02 -0.05 -0.01 0.05 0.10 7 1 -0.25 -0.07 0.04 0.30 -0.09 0.10 -0.06 0.21 -0.14 8 1 -0.05 0.17 -0.04 -0.22 0.12 -0.01 0.17 -0.22 0.01 9 6 0.00 -0.07 0.07 0.00 0.04 0.08 -0.01 -0.05 -0.10 10 1 -0.14 -0.02 -0.04 0.17 0.18 -0.12 0.24 -0.18 0.14 11 1 -0.03 -0.18 0.04 -0.12 -0.18 0.01 -0.06 0.23 -0.03 12 6 0.03 0.05 -0.05 -0.05 -0.04 -0.13 -0.06 0.02 0.02 13 1 -0.03 0.13 -0.03 -0.38 0.27 -0.09 -0.12 -0.14 -0.03 14 1 0.01 -0.01 0.03 0.41 -0.28 0.22 0.49 0.02 0.01 15 6 -0.08 0.04 -0.03 0.02 -0.02 -0.03 -0.01 0.05 0.04 16 1 0.14 -0.03 0.04 -0.01 0.08 -0.13 -0.02 -0.14 0.23 17 1 0.14 0.15 -0.35 0.00 0.00 0.07 -0.04 -0.05 -0.08 18 1 0.05 -0.18 0.17 -0.02 0.06 -0.02 0.06 -0.11 -0.02 19 8 0.03 0.02 0.05 0.00 -0.02 -0.02 0.00 0.03 0.04 20 1 -0.12 -0.38 -0.56 0.00 0.00 0.02 -0.02 0.00 -0.02 21 8 0.00 -0.01 0.01 0.08 -0.09 -0.01 0.06 -0.13 -0.10 22 8 0.00 0.00 0.00 -0.05 0.11 0.07 -0.04 0.14 0.11 31 32 33 A A A Frequencies -- 1262.1450 1273.5773 1296.2077 Red. masses -- 2.6765 1.3456 1.7804 Frc consts -- 2.5121 1.2860 1.7624 IR Inten -- 39.7277 2.3549 34.1167 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 0.13 0.13 -0.05 0.01 -0.02 0.07 -0.07 0.01 2 6 -0.08 -0.09 0.01 0.02 0.01 -0.02 -0.02 0.01 0.03 3 1 0.28 0.05 -0.09 -0.01 -0.06 0.07 0.00 0.08 -0.06 4 1 -0.28 0.26 -0.11 0.07 -0.07 0.09 0.00 -0.02 -0.10 5 6 0.22 0.23 -0.01 -0.06 0.01 0.07 0.06 0.00 -0.09 6 6 -0.05 -0.06 0.01 -0.04 0.00 -0.05 -0.08 0.01 0.03 7 1 -0.30 -0.07 -0.02 0.21 -0.04 0.05 0.44 0.09 0.00 8 1 -0.04 -0.05 0.01 0.42 0.13 0.03 0.12 -0.05 0.02 9 6 -0.01 0.00 -0.03 -0.06 0.01 -0.01 -0.08 0.03 0.01 10 1 0.02 -0.04 0.04 0.07 0.01 0.01 0.69 0.09 0.02 11 1 0.21 0.07 -0.01 0.60 0.04 0.01 0.11 -0.06 -0.01 12 6 -0.02 0.00 0.03 -0.04 -0.01 0.06 -0.01 -0.07 -0.06 13 1 0.12 -0.11 0.02 0.42 -0.16 0.07 -0.06 0.19 0.00 14 1 0.11 0.03 -0.02 0.10 0.06 -0.04 0.24 -0.15 0.08 15 6 -0.09 -0.08 -0.01 0.01 -0.02 -0.01 -0.02 0.00 0.02 16 1 0.21 0.04 -0.11 -0.02 0.07 -0.10 0.03 -0.03 0.05 17 1 0.15 0.22 0.09 0.02 0.01 0.00 0.01 0.01 0.00 18 1 -0.06 -0.08 0.41 -0.04 0.08 -0.06 0.01 -0.05 0.08 19 8 -0.02 -0.04 -0.02 0.02 -0.01 0.01 0.00 0.00 0.03 20 1 0.01 0.00 0.01 -0.05 -0.17 -0.24 -0.07 -0.14 -0.16 21 8 0.01 -0.03 -0.04 0.01 -0.02 -0.05 -0.01 0.09 0.09 22 8 -0.01 0.03 0.03 -0.01 0.03 0.03 0.01 -0.07 -0.07 34 35 36 A A A Frequencies -- 1335.0151 1350.9968 1356.2568 Red. masses -- 1.2128 1.2175 1.4189 Frc consts -- 1.2735 1.3092 1.5377 IR Inten -- 3.9154 3.6300 20.9672 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.02 0.00 -0.12 0.04 0.00 0.15 -0.14 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 0.03 3 1 -0.03 0.03 -0.04 -0.09 0.06 -0.08 0.15 0.04 0.01 4 1 -0.03 0.04 -0.04 -0.07 0.10 -0.08 0.10 -0.17 -0.10 5 6 0.04 -0.04 -0.01 0.06 -0.08 -0.01 -0.03 0.06 -0.12 6 6 0.01 0.01 0.00 0.03 0.01 -0.04 -0.05 -0.04 -0.01 7 1 0.14 0.00 0.04 0.27 -0.07 0.10 0.54 -0.01 0.04 8 1 -0.26 -0.03 -0.03 -0.46 0.02 -0.07 -0.29 0.04 -0.01 9 6 -0.01 0.01 0.07 -0.05 -0.01 0.02 0.06 0.03 0.04 10 1 0.31 0.14 -0.07 -0.27 -0.01 -0.01 -0.43 0.04 -0.05 11 1 -0.21 -0.17 0.02 0.54 0.00 0.03 0.02 -0.07 0.01 12 6 -0.02 -0.01 -0.03 -0.01 0.01 0.03 0.02 0.01 0.02 13 1 0.70 0.00 0.05 -0.05 -0.03 0.02 -0.07 -0.05 0.00 14 1 -0.38 -0.04 0.03 0.27 0.05 -0.02 -0.25 0.04 -0.02 15 6 -0.01 0.02 0.00 -0.02 0.02 0.01 0.01 -0.01 0.01 16 1 0.03 -0.03 0.05 0.07 -0.04 0.06 -0.08 -0.05 0.06 17 1 -0.02 -0.01 -0.02 0.00 0.01 -0.05 -0.06 -0.05 0.12 18 1 0.04 -0.07 0.02 0.03 -0.07 -0.05 -0.01 0.02 0.12 19 8 -0.01 0.01 -0.01 -0.02 0.01 -0.02 0.02 0.00 0.04 20 1 0.02 0.10 0.15 0.07 0.22 0.30 -0.06 -0.22 -0.32 21 8 0.00 -0.03 -0.06 0.00 0.02 0.01 0.00 -0.02 -0.02 22 8 0.00 0.02 0.03 0.00 -0.01 -0.01 0.00 0.01 0.01 37 38 39 A A A Frequencies -- 1397.4217 1415.4396 1426.3775 Red. masses -- 1.3533 1.4161 1.5711 Frc consts -- 1.5571 1.6716 1.8834 IR Inten -- 10.9737 24.0346 11.7472 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 -0.12 -0.03 -0.18 0.10 0.04 -0.29 0.14 0.05 2 6 -0.02 0.02 -0.01 0.05 -0.04 0.03 0.09 -0.06 0.04 3 1 0.15 -0.07 0.12 -0.14 0.10 -0.17 -0.26 0.11 -0.23 4 1 0.09 -0.15 0.04 -0.08 0.15 -0.11 -0.13 0.27 -0.14 5 6 -0.06 0.03 -0.01 -0.02 0.04 -0.05 -0.09 0.07 -0.05 6 6 0.08 0.01 0.00 -0.02 -0.02 0.01 0.10 0.00 0.01 7 1 -0.30 -0.04 0.01 0.05 0.03 -0.05 -0.26 -0.05 0.02 8 1 -0.31 -0.05 -0.05 -0.03 0.03 0.02 -0.35 -0.07 -0.05 9 6 0.02 -0.03 0.01 0.08 -0.01 0.01 -0.08 0.00 0.00 10 1 -0.05 0.00 -0.04 -0.23 0.01 -0.05 0.26 0.03 0.01 11 1 -0.03 0.04 0.02 -0.25 0.03 0.01 0.24 0.00 0.01 12 6 -0.10 -0.01 -0.01 -0.08 -0.01 -0.01 0.05 0.00 0.00 13 1 0.39 0.03 0.05 0.31 0.03 0.04 -0.15 -0.03 -0.02 14 1 0.52 -0.02 0.01 0.37 -0.02 0.01 -0.22 -0.01 0.02 15 6 0.03 0.01 -0.05 -0.01 -0.04 0.10 0.03 -0.02 0.00 16 1 -0.16 -0.17 0.15 0.05 0.31 -0.28 -0.23 -0.01 0.00 17 1 -0.13 -0.07 0.21 0.16 0.00 -0.32 0.00 -0.04 0.00 18 1 0.02 0.03 0.26 -0.07 0.05 -0.36 -0.07 0.17 0.11 19 8 0.01 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 20 1 -0.02 -0.09 -0.14 -0.01 -0.06 -0.09 -0.06 -0.19 -0.26 21 8 -0.01 0.04 0.02 -0.01 0.03 0.01 0.00 -0.01 -0.01 22 8 0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.01 0.01 40 41 42 A A A Frequencies -- 1429.6746 1478.6998 1488.8219 Red. masses -- 1.3181 1.0814 1.0772 Frc consts -- 1.5874 1.3932 1.4068 IR Inten -- 11.9947 0.0368 0.7310 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 -0.20 -0.05 -0.01 -0.26 -0.11 -0.04 -0.30 -0.13 2 6 -0.07 0.05 -0.01 0.03 0.01 -0.01 0.02 0.02 0.00 3 1 0.32 -0.08 0.20 -0.22 -0.20 0.22 -0.16 -0.21 0.24 4 1 0.15 -0.29 0.01 -0.12 0.23 0.04 -0.10 0.19 -0.03 5 6 -0.01 0.01 -0.03 -0.01 0.02 -0.01 0.00 0.02 -0.02 6 6 0.08 0.01 0.01 0.02 -0.06 0.02 0.00 0.03 -0.01 7 1 -0.20 0.00 -0.02 -0.01 0.28 -0.43 0.00 -0.16 0.23 8 1 -0.30 -0.01 -0.03 -0.13 0.47 0.18 0.01 -0.26 -0.10 9 6 -0.07 -0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 10 1 0.19 0.01 0.01 0.01 -0.06 0.10 0.00 -0.02 0.05 11 1 0.17 -0.01 0.01 0.03 -0.12 -0.03 -0.02 -0.06 -0.02 12 6 0.03 0.00 0.00 0.00 0.01 0.00 -0.01 -0.05 0.02 13 1 -0.07 -0.02 -0.01 0.02 -0.08 -0.02 0.00 0.42 0.12 14 1 -0.12 -0.01 0.01 0.01 -0.05 0.08 0.00 0.23 -0.38 15 6 -0.01 -0.03 0.09 -0.02 0.00 -0.01 -0.02 -0.02 0.00 16 1 0.08 0.27 -0.24 0.24 -0.04 0.04 0.18 -0.08 0.07 17 1 0.14 0.01 -0.29 -0.03 0.06 0.19 0.14 0.20 0.13 18 1 -0.06 0.03 -0.36 0.05 -0.11 -0.11 -0.07 0.10 -0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.02 -0.02 -0.01 -0.03 -0.03 -0.01 -0.02 -0.03 21 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 43 44 45 A A A Frequencies -- 1490.3703 1497.7628 1504.9259 Red. masses -- 1.0747 1.0579 1.0828 Frc consts -- 1.4065 1.3983 1.4449 IR Inten -- 1.9268 4.1852 3.7284 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.24 0.10 0.38 0.06 0.06 -0.09 0.21 0.08 2 6 -0.01 -0.02 0.00 0.01 -0.01 -0.04 0.00 -0.02 0.02 3 1 0.08 0.14 -0.18 -0.38 -0.10 0.04 0.15 0.17 -0.20 4 1 0.06 -0.12 0.08 -0.08 0.16 0.51 0.09 -0.15 -0.09 5 6 -0.01 0.00 0.01 0.00 0.02 -0.03 -0.06 0.01 0.00 6 6 0.01 -0.02 0.01 0.00 0.02 0.00 0.02 0.02 0.00 7 1 -0.03 0.12 -0.19 0.02 -0.11 0.16 -0.07 -0.08 0.12 8 1 -0.04 0.21 0.08 -0.03 -0.18 -0.07 0.00 -0.13 -0.05 9 6 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 10 1 0.01 -0.14 0.24 0.00 0.04 -0.05 0.01 -0.07 0.12 11 1 0.04 -0.26 -0.08 0.03 0.06 0.02 0.00 -0.13 -0.04 12 6 -0.01 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.45 0.13 -0.02 -0.06 -0.02 0.01 -0.09 -0.03 14 1 0.01 0.25 -0.41 -0.01 -0.03 0.05 0.01 -0.05 0.08 15 6 0.01 0.02 0.00 0.00 0.02 0.02 -0.03 0.01 -0.01 16 1 -0.08 0.09 -0.08 0.07 0.16 -0.14 0.57 -0.05 0.06 17 1 -0.16 -0.20 -0.07 -0.23 -0.26 -0.02 -0.07 0.11 0.41 18 1 0.10 -0.16 0.08 0.17 -0.32 -0.01 0.11 -0.26 -0.32 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 20 1 0.00 0.00 0.01 -0.02 -0.05 -0.05 -0.02 -0.06 -0.09 21 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1509.6211 1519.3487 3038.1534 Red. masses -- 1.0946 1.0571 1.0583 Frc consts -- 1.4698 1.4378 5.7557 IR Inten -- 6.0863 8.0075 18.0018 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.07 0.03 0.34 0.28 0.14 0.01 0.02 -0.06 2 6 0.00 -0.01 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 3 1 0.05 0.06 -0.07 -0.17 0.09 -0.17 -0.01 0.05 0.04 4 1 0.03 -0.05 -0.03 0.04 -0.07 0.43 -0.04 -0.03 0.00 5 6 -0.01 0.00 0.00 -0.01 -0.04 -0.03 0.00 0.00 0.00 6 6 0.00 -0.02 0.01 0.01 -0.01 0.01 0.00 0.06 -0.01 7 1 -0.01 0.09 -0.14 0.04 0.06 -0.08 0.07 -0.58 -0.44 8 1 -0.02 0.15 0.06 -0.08 0.09 0.03 -0.05 -0.19 0.58 9 6 -0.01 -0.07 0.03 0.00 0.00 0.01 0.00 -0.01 0.00 10 1 0.05 0.31 -0.52 -0.01 0.00 0.00 -0.01 0.11 0.08 11 1 0.01 0.58 0.19 -0.01 -0.02 0.00 0.00 0.02 -0.10 12 6 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 0.21 0.06 0.02 0.02 0.01 0.00 0.00 -0.02 14 1 -0.04 0.12 -0.20 0.00 0.01 -0.01 0.00 0.01 0.01 15 6 -0.01 0.01 -0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 16 1 0.16 -0.01 0.02 0.03 -0.19 0.18 0.00 0.09 0.08 17 1 -0.05 0.00 0.12 0.31 0.35 0.07 0.08 -0.07 0.03 18 1 0.06 -0.11 -0.07 -0.22 0.37 -0.11 -0.09 -0.05 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 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 -- 3046.0978 3055.7976 3057.9486 Red. masses -- 1.0370 1.0359 1.0580 Frc consts -- 5.6689 5.6990 5.8288 IR Inten -- 12.6105 15.4539 13.1509 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.04 0.13 -0.09 -0.19 0.53 0.00 -0.01 0.03 2 6 -0.01 0.01 0.00 -0.04 0.03 -0.01 0.00 0.00 0.00 3 1 0.01 -0.11 -0.09 0.05 -0.44 -0.36 0.00 -0.02 -0.02 4 1 0.10 0.07 0.00 0.44 0.29 -0.01 0.03 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 7 1 -0.01 0.11 0.08 0.01 -0.08 -0.06 0.01 -0.11 -0.08 8 1 0.01 0.03 -0.10 -0.01 -0.03 0.09 -0.01 -0.02 0.07 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 10 1 0.00 0.02 0.02 0.00 0.04 0.03 0.05 -0.58 -0.40 11 1 0.00 0.02 -0.07 0.00 0.01 -0.03 -0.01 -0.16 0.63 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 13 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.03 -0.13 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.07 15 6 0.00 0.02 -0.04 0.00 -0.01 0.01 0.00 0.00 -0.01 16 1 0.00 0.41 0.37 0.00 -0.09 -0.08 0.00 0.06 0.06 17 1 0.45 -0.40 0.14 -0.11 0.10 -0.04 0.02 -0.02 0.01 18 1 -0.42 -0.22 0.01 0.09 0.05 0.00 -0.05 -0.03 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3077.2099 3080.7119 3107.5231 Red. masses -- 1.0578 1.1018 1.1046 Frc consts -- 5.9017 6.1610 6.2850 IR Inten -- 26.5220 9.3844 14.5987 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.01 0.01 -0.04 0.01 0.02 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 3 1 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.03 -0.03 4 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.01 -0.02 -0.08 0.00 -0.01 -0.03 7 1 0.01 -0.09 -0.07 -0.05 0.46 0.33 -0.03 0.20 0.14 8 1 0.01 0.02 -0.05 -0.05 -0.24 0.67 -0.02 -0.09 0.24 9 6 0.00 0.01 -0.01 0.00 0.01 0.03 0.00 -0.03 -0.08 10 1 0.01 -0.09 -0.06 0.02 -0.24 -0.15 -0.05 0.48 0.31 11 1 0.00 -0.04 0.14 0.01 0.06 -0.22 -0.01 -0.17 0.61 12 6 0.01 0.06 -0.03 0.00 0.01 -0.01 0.00 0.01 0.03 13 1 -0.07 -0.16 0.69 -0.01 -0.03 0.12 0.02 0.05 -0.20 14 1 0.00 -0.54 -0.38 0.00 -0.04 -0.03 0.00 -0.20 -0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 16 1 0.00 0.02 0.02 0.00 -0.04 -0.03 0.00 0.07 0.07 17 1 -0.01 0.01 0.00 0.02 -0.01 0.01 -0.08 0.07 -0.03 18 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.08 -0.05 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3117.6604 3132.4032 3134.6772 Red. masses -- 1.1012 1.1028 1.1028 Frc consts -- 6.3062 6.3751 6.3843 IR Inten -- 26.1862 6.1406 22.2024 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.02 0.05 0.02 0.05 -0.11 -0.10 -0.26 0.69 2 6 0.00 0.00 -0.01 0.02 0.03 0.03 0.03 0.00 -0.08 3 1 0.00 0.03 0.03 0.04 -0.30 -0.24 -0.04 0.43 0.33 4 1 0.01 0.01 0.00 -0.24 -0.15 0.01 -0.18 -0.12 -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 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.03 8 1 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.02 0.05 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.04 0.14 0.00 0.00 0.01 0.00 0.00 0.01 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.01 -0.04 0.00 0.00 -0.02 0.01 0.01 -0.05 14 1 0.00 -0.06 -0.04 0.00 -0.02 -0.01 0.00 -0.05 -0.03 15 6 -0.06 0.06 0.02 -0.06 -0.05 -0.03 -0.01 -0.02 -0.01 16 1 -0.01 -0.44 -0.41 -0.01 0.32 0.30 0.00 0.14 0.13 17 1 0.52 -0.47 0.18 0.10 -0.11 0.03 -0.01 0.00 0.00 18 1 0.21 0.13 0.00 0.64 0.34 -0.02 0.19 0.10 -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 58 59 60 A A A Frequencies -- 3139.2840 3141.5077 3892.6812 Red. masses -- 1.1025 1.1101 1.0661 Frc consts -- 6.4018 6.4551 9.5184 IR Inten -- 35.2819 23.6229 16.5226 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.08 -0.24 0.00 -0.01 0.02 0.00 0.00 0.00 2 6 -0.05 -0.07 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 3 1 -0.05 0.33 0.28 -0.01 0.06 0.05 0.00 0.00 0.00 4 1 0.64 0.40 -0.02 0.04 0.03 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 -0.01 0.00 0.00 0.00 7 1 0.00 0.02 0.01 -0.01 0.05 0.03 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.02 0.06 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 -0.01 0.19 0.12 0.00 0.00 0.00 11 1 0.00 0.01 -0.02 -0.01 -0.07 0.23 0.00 0.00 0.00 12 6 0.00 0.00 0.01 0.01 -0.04 -0.08 0.00 0.00 0.00 13 1 0.01 0.02 -0.07 -0.07 -0.15 0.60 0.00 0.00 0.00 14 1 0.00 -0.06 -0.04 0.01 0.57 0.38 0.00 0.00 0.00 15 6 -0.03 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.17 0.16 0.00 0.03 0.02 0.00 0.00 0.00 17 1 0.03 -0.04 0.01 0.02 -0.02 0.01 0.00 0.00 0.00 18 1 0.29 0.15 -0.01 0.06 0.03 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 -0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.63 -0.71 0.30 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 -- 509.058822802.524632863.98207 X 0.99997 -0.00130 -0.00741 Y -0.00060 0.96790 -0.25134 Z 0.00750 0.25134 0.96787 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17015 0.03091 0.03024 Rotational constants (GHZ): 3.54525 0.64397 0.63015 Zero-point vibrational energy 500981.2 (Joules/Mol) 119.73738 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.05 92.18 153.65 186.57 213.34 (Kelvin) 325.94 376.66 406.25 416.61 432.02 507.33 573.93 626.95 684.29 784.28 832.58 1094.34 1126.81 1240.51 1338.07 1363.69 1377.92 1413.29 1457.37 1531.63 1542.19 1578.67 1646.71 1740.93 1790.93 1815.94 1832.39 1864.95 1920.79 1943.78 1951.35 2010.58 2036.50 2052.24 2056.98 2127.52 2142.08 2144.31 2154.94 2165.25 2172.01 2186.00 4371.22 4382.65 4396.61 4399.70 4427.41 4432.45 4471.03 4485.61 4506.82 4510.10 4516.72 4519.92 5600.69 Zero-point correction= 0.190814 (Hartree/Particle) Thermal correction to Energy= 0.201907 Thermal correction to Enthalpy= 0.202851 Thermal correction to Gibbs Free Energy= 0.153001 Sum of electronic and zero-point Energies= -461.854650 Sum of electronic and thermal Energies= -461.843557 Sum of electronic and thermal Enthalpies= -461.842613 Sum of electronic and thermal Free Energies= -461.892463 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.698 39.610 104.919 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.792 Vibrational 124.921 33.649 33.179 Vibration 1 0.594 1.982 5.383 Vibration 2 0.597 1.971 4.328 Vibration 3 0.606 1.944 3.326 Vibration 4 0.612 1.924 2.951 Vibration 5 0.618 1.905 2.694 Vibration 6 0.650 1.801 1.906 Vibration 7 0.669 1.743 1.650 Vibration 8 0.681 1.706 1.519 Vibration 9 0.686 1.693 1.477 Vibration 10 0.693 1.673 1.415 Vibration 11 0.729 1.570 1.154 Vibration 12 0.765 1.472 0.967 Vibration 13 0.796 1.392 0.840 Vibration 14 0.832 1.304 0.722 Vibration 15 0.900 1.150 0.554 Vibration 16 0.935 1.077 0.488 Q Log10(Q) Ln(Q) Total Bot 0.421491D-70 -70.375212 -162.044914 Total V=0 0.247054D+18 17.392792 40.048383 Vib (Bot) 0.482627D-84 -84.316388 -194.145658 Vib (Bot) 1 0.550822D+01 0.741011 1.706242 Vib (Bot) 2 0.322168D+01 0.508083 1.169904 Vib (Bot) 3 0.191917D+01 0.283113 0.651893 Vib (Bot) 4 0.157227D+01 0.196526 0.452518 Vib (Bot) 5 0.136818D+01 0.136144 0.313484 Vib (Bot) 6 0.870728D+00 -0.060118 -0.138426 Vib (Bot) 7 0.741278D+00 -0.130019 -0.299379 Vib (Bot) 8 0.680065D+00 -0.167449 -0.385566 Vib (Bot) 9 0.660590D+00 -0.180068 -0.414623 Vib (Bot) 10 0.633259D+00 -0.198419 -0.456876 Vib (Bot) 11 0.522341D+00 -0.282046 -0.649434 Vib (Bot) 12 0.447180D+00 -0.349518 -0.804794 Vib (Bot) 13 0.398056D+00 -0.400056 -0.921162 Vib (Bot) 14 0.352969D+00 -0.452263 -1.041374 Vib (Bot) 15 0.289249D+00 -0.538728 -1.240468 Vib (Bot) 16 0.263681D+00 -0.578920 -1.333014 Vib (V=0) 0.282889D+04 3.451616 7.947638 Vib (V=0) 1 0.603087D+01 0.780380 1.796891 Vib (V=0) 2 0.376025D+01 0.575217 1.324486 Vib (V=0) 3 0.248323D+01 0.395017 0.909561 Vib (V=0) 4 0.214985D+01 0.332409 0.765400 Vib (V=0) 5 0.195668D+01 0.291521 0.671251 Vib (V=0) 6 0.150408D+01 0.177270 0.408178 Vib (V=0) 7 0.139414D+01 0.144308 0.332280 Vib (V=0) 8 0.134409D+01 0.128429 0.295718 Vib (V=0) 9 0.132848D+01 0.123355 0.284035 Vib (V=0) 10 0.130686D+01 0.116228 0.267624 Vib (V=0) 11 0.122308D+01 0.087454 0.201370 Vib (V=0) 12 0.117080D+01 0.068482 0.157686 Vib (V=0) 13 0.113910D+01 0.056562 0.130238 Vib (V=0) 14 0.111204D+01 0.046119 0.106192 Vib (V=0) 15 0.107764D+01 0.032473 0.074771 Vib (V=0) 16 0.106527D+01 0.027459 0.063226 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.723586D+06 5.859490 13.491975 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000255 0.000000081 0.000001931 2 6 -0.000000918 0.000008197 -0.000001738 3 1 -0.000001894 0.000004253 -0.000001770 4 1 -0.000000795 -0.000002951 -0.000000014 5 6 -0.000002889 -0.000017485 0.000025331 6 6 0.000004442 -0.000000325 -0.000006510 7 1 -0.000002024 -0.000000711 -0.000000562 8 1 0.000000650 -0.000000183 0.000002848 9 6 -0.000011878 0.000004207 0.000002571 10 1 0.000006165 -0.000000852 0.000000840 11 1 -0.000000727 -0.000001068 -0.000003173 12 6 0.000017131 -0.000000083 -0.000007120 13 1 -0.000005665 -0.000001511 0.000003575 14 1 -0.000003898 0.000000469 0.000000101 15 6 0.000000989 0.000005388 -0.000003995 16 1 0.000000710 0.000002358 0.000002057 17 1 0.000002730 -0.000003653 0.000000834 18 1 -0.000002853 -0.000000326 0.000002185 19 8 -0.000010328 0.000016099 -0.000018814 20 1 0.000014579 -0.000007023 -0.000001277 21 8 -0.000014634 0.000017499 -0.000013704 22 8 0.000010853 -0.000022381 0.000016406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025331 RMS 0.000008196 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029429 RMS 0.000004499 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 --- 0.00123 0.00174 0.00279 0.00282 0.00345 Eigenvalues --- 0.00419 0.00435 0.03367 0.03822 0.03838 Eigenvalues --- 0.03940 0.04371 0.04450 0.04504 0.04561 Eigenvalues --- 0.04570 0.04635 0.05746 0.06456 0.06937 Eigenvalues --- 0.07185 0.07619 0.09597 0.09820 0.12110 Eigenvalues --- 0.12314 0.12568 0.12879 0.13817 0.14024 Eigenvalues --- 0.14456 0.14985 0.16044 0.16370 0.18266 Eigenvalues --- 0.19213 0.21752 0.23179 0.26482 0.27396 Eigenvalues --- 0.28414 0.29597 0.30289 0.32249 0.33016 Eigenvalues --- 0.33139 0.33553 0.33664 0.33871 0.34072 Eigenvalues --- 0.34189 0.34256 0.34366 0.34613 0.34670 Eigenvalues --- 0.34739 0.35170 0.37354 0.53744 0.54545 Angle between quadratic step and forces= 77.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035929 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 0.00000 0.00000 0.00000 0.00000 2.05939 R2 2.05994 0.00000 0.00000 -0.00001 -0.00001 2.05993 R3 2.05842 0.00000 0.00000 -0.00001 -0.00001 2.05842 R4 2.87614 -0.00001 0.00000 -0.00002 -0.00002 2.87612 R5 2.90682 0.00000 0.00000 -0.00001 -0.00001 2.90681 R6 2.88500 0.00000 0.00000 -0.00003 -0.00003 2.88497 R7 2.69573 0.00002 0.00000 0.00010 0.00010 2.69582 R8 2.06679 0.00000 0.00000 0.00000 0.00000 2.06679 R9 2.06521 0.00000 0.00000 -0.00001 -0.00001 2.06520 R10 2.88064 0.00000 0.00000 0.00001 0.00001 2.88065 R11 2.06316 0.00000 0.00000 -0.00002 -0.00002 2.06315 R12 2.06191 0.00000 0.00000 -0.00001 -0.00001 2.06191 R13 2.86120 0.00000 0.00000 -0.00002 -0.00002 2.86117 R14 2.05938 0.00000 0.00000 -0.00001 -0.00001 2.05938 R15 2.05933 0.00000 0.00000 0.00000 0.00000 2.05933 R16 2.73129 0.00000 0.00000 0.00004 0.00004 2.73133 R17 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R18 2.06265 0.00000 0.00000 -0.00001 -0.00001 2.06264 R19 2.05860 0.00000 0.00000 0.00000 0.00000 2.05859 R20 1.80991 -0.00001 0.00000 -0.00003 -0.00003 1.80988 R21 2.46004 -0.00003 0.00000 -0.00006 -0.00006 2.45998 A1 1.89687 0.00000 0.00000 -0.00002 -0.00002 1.89685 A2 1.89039 0.00000 0.00000 0.00000 0.00000 1.89039 A3 1.92457 0.00000 0.00000 -0.00002 -0.00002 1.92455 A4 1.89753 0.00000 0.00000 0.00001 0.00001 1.89754 A5 1.93238 0.00000 0.00000 -0.00001 -0.00001 1.93238 A6 1.92126 0.00000 0.00000 0.00004 0.00004 1.92131 A7 1.90571 0.00000 0.00000 0.00000 0.00000 1.90570 A8 1.92574 0.00000 0.00000 0.00003 0.00003 1.92577 A9 1.83536 0.00000 0.00000 -0.00003 -0.00003 1.83533 A10 1.95359 0.00000 0.00000 0.00006 0.00006 1.95365 A11 1.92160 0.00000 0.00000 -0.00008 -0.00008 1.92152 A12 1.91820 0.00000 0.00000 0.00002 0.00002 1.91822 A13 1.89297 0.00000 0.00000 0.00005 0.00005 1.89302 A14 1.86942 0.00000 0.00000 -0.00004 -0.00004 1.86938 A15 2.01207 0.00001 0.00000 -0.00001 -0.00001 2.01206 A16 1.86687 0.00000 0.00000 -0.00001 -0.00001 1.86686 A17 1.90953 0.00000 0.00000 0.00001 0.00001 1.90954 A18 1.90742 0.00000 0.00000 0.00000 0.00000 1.90742 A19 1.93166 0.00000 0.00000 -0.00007 -0.00007 1.93159 A20 1.93556 0.00000 0.00000 -0.00001 -0.00001 1.93556 A21 1.93584 0.00000 0.00000 -0.00002 -0.00002 1.93581 A22 1.88143 0.00000 0.00000 0.00002 0.00002 1.88145 A23 1.88097 0.00001 0.00000 0.00011 0.00011 1.88108 A24 1.89651 0.00000 0.00000 -0.00002 -0.00002 1.89649 A25 1.95318 0.00001 0.00000 0.00006 0.00006 1.95324 A26 1.95267 0.00000 0.00000 0.00002 0.00002 1.95269 A27 1.94437 0.00000 0.00000 0.00002 0.00002 1.94439 A28 1.91525 0.00000 0.00000 -0.00002 -0.00002 1.91523 A29 1.87733 0.00000 0.00000 -0.00005 -0.00005 1.87728 A30 1.81477 0.00000 0.00000 -0.00005 -0.00005 1.81472 A31 1.93722 0.00000 0.00000 -0.00001 -0.00001 1.93721 A32 1.94521 0.00000 0.00000 0.00003 0.00003 1.94524 A33 1.91725 0.00000 0.00000 0.00003 0.00003 1.91728 A34 1.88278 0.00000 0.00000 -0.00005 -0.00005 1.88273 A35 1.89508 0.00000 0.00000 -0.00003 -0.00003 1.89505 A36 1.88469 0.00000 0.00000 0.00002 0.00002 1.88471 A37 1.90642 0.00000 0.00000 -0.00001 -0.00001 1.90641 A38 1.94750 -0.00001 0.00000 -0.00002 -0.00002 1.94749 D1 1.02133 0.00000 0.00000 0.00018 0.00018 1.02151 D2 -3.10777 0.00000 0.00000 0.00027 0.00027 -3.10750 D3 -1.04020 0.00000 0.00000 0.00029 0.00029 -1.03991 D4 -1.07856 0.00000 0.00000 0.00022 0.00022 -1.07834 D5 1.07552 0.00000 0.00000 0.00031 0.00031 1.07583 D6 -3.14009 0.00000 0.00000 0.00033 0.00033 -3.13976 D7 3.10606 0.00000 0.00000 0.00019 0.00019 3.10624 D8 -1.02305 0.00000 0.00000 0.00028 0.00028 -1.02277 D9 1.04453 0.00000 0.00000 0.00030 0.00030 1.04483 D10 1.00689 0.00000 0.00000 -0.00002 -0.00002 1.00687 D11 -1.00243 0.00000 0.00000 -0.00001 -0.00001 -1.00243 D12 -3.12900 0.00000 0.00000 0.00003 0.00003 -3.12897 D13 -1.13058 0.00000 0.00000 -0.00009 -0.00009 -1.13067 D14 -3.13989 0.00000 0.00000 -0.00008 -0.00008 -3.13998 D15 1.01672 0.00000 0.00000 -0.00005 -0.00005 1.01667 D16 3.01354 0.00000 0.00000 -0.00010 -0.00010 3.01344 D17 1.00422 0.00000 0.00000 -0.00009 -0.00009 1.00413 D18 -1.12235 0.00000 0.00000 -0.00006 -0.00006 -1.12240 D19 -1.14125 0.00000 0.00000 0.00022 0.00022 -1.14103 D20 3.04287 0.00000 0.00000 0.00026 0.00026 3.04314 D21 0.95474 0.00000 0.00000 0.00020 0.00020 0.95494 D22 0.98476 0.00000 0.00000 0.00028 0.00028 0.98504 D23 -1.11430 0.00000 0.00000 0.00032 0.00032 -1.11398 D24 3.08075 0.00000 0.00000 0.00025 0.00025 3.08101 D25 3.12576 0.00000 0.00000 0.00023 0.00023 3.12599 D26 1.02670 0.00000 0.00000 0.00027 0.00027 1.02697 D27 -1.06143 0.00000 0.00000 0.00020 0.00020 -1.06123 D28 -2.95397 0.00000 0.00000 0.00173 0.00173 -2.95223 D29 1.27844 0.00001 0.00000 0.00180 0.00180 1.28024 D30 -0.88133 0.00000 0.00000 0.00176 0.00176 -0.87957 D31 0.95084 0.00000 0.00000 -0.00044 -0.00044 0.95040 D32 -1.13644 0.00000 0.00000 -0.00041 -0.00041 -1.13684 D33 3.03772 0.00000 0.00000 -0.00036 -0.00036 3.03736 D34 3.08932 0.00000 0.00000 -0.00037 -0.00037 3.08895 D35 1.00204 0.00000 0.00000 -0.00034 -0.00034 1.00171 D36 -1.10698 0.00000 0.00000 -0.00029 -0.00029 -1.10728 D37 -1.15515 0.00000 0.00000 -0.00038 -0.00038 -1.15553 D38 3.04076 0.00000 0.00000 -0.00035 -0.00035 3.04041 D39 0.93173 0.00000 0.00000 -0.00031 -0.00031 0.93143 D40 -1.07935 0.00000 0.00000 -0.00030 -0.00030 -1.07965 D41 1.07828 0.00000 0.00000 -0.00026 -0.00026 1.07803 D42 3.10135 0.00000 0.00000 -0.00030 -0.00030 3.10106 D43 1.03762 0.00000 0.00000 -0.00033 -0.00033 1.03729 D44 -3.08793 0.00000 0.00000 -0.00029 -0.00029 -3.08821 D45 -1.06486 0.00000 0.00000 -0.00033 -0.00033 -1.06518 D46 3.07188 0.00000 0.00000 -0.00026 -0.00026 3.07162 D47 -1.05367 0.00000 0.00000 -0.00022 -0.00022 -1.05389 D48 0.96940 0.00000 0.00000 -0.00026 -0.00026 0.96914 D49 1.27665 0.00000 0.00000 -0.00027 -0.00027 1.27639 D50 -0.86986 0.00000 0.00000 -0.00032 -0.00032 -0.87018 D51 -2.90048 0.00000 0.00000 -0.00026 -0.00026 -2.90074 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001792 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-1.853685D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,5) 1.522 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5382 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5267 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4265 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0937 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0929 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5244 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0918 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0911 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5141 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0898 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0898 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4453 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0908 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0915 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9578 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3018 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6824 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3112 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2697 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7205 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7174 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0804 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.1891 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.3368 -DE/DX = 0.0 ! ! A9 A(2,5,19) 105.1585 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.9324 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.0997 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.9049 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.4593 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.1099 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.2829 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.964 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.408 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2869 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.6761 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.8997 -DE/DX = 0.0 ! ! A21 A(6,9,12) 110.9152 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.7981 -DE/DX = 0.0 ! ! A23 A(10,9,12) 107.7717 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.6621 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.9091 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.88 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.404 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.7356 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.563 -DE/DX = 0.0 ! ! A30 A(14,12,21) 103.9788 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.9942 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.4523 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.8506 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.8753 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.5799 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9847 -DE/DX = 0.0 ! ! A37 A(5,19,20) 109.23 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.5838 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 58.518 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.0621 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -59.5989 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -61.797 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 61.6228 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -179.9139 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.9639 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.6162 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 59.847 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 57.6903 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -57.4348 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -179.2784 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -64.7776 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -179.9027 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 58.2537 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 172.6629 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 57.5378 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -64.3058 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -65.3889 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 174.3437 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.7026 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 56.4227 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.8447 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.5142 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.0929 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 58.8255 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.8156 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -169.2499 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 73.2494 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -50.4965 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 54.4793 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -65.113 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 174.0487 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 177.0052 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 57.4128 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -63.4254 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -66.185 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 174.2227 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 53.3844 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -61.8424 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 61.7811 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 177.6945 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 59.4513 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -176.9252 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -61.0118 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 176.0058 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -60.3707 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 55.5427 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 73.1469 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) -49.8392 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 09:08:23 2018.