Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224592/Gau-129232.inp" -scrdir="/scratch/7224592/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 129247. 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 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-rs-r041.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.61012 -2.55629 -0.40053 6 2.07647 -1.62987 -0.04493 1 2.43813 -1.78907 0.97803 1 2.93348 -1.4079 -0.68663 6 1.06863 -0.4843 -0.08737 1 0.67382 -0.3677 -1.10514 6 -0.07596 -0.67425 0.92155 1 0.27936 -0.36439 1.91314 1 -0.29597 -1.74626 0.99091 6 -1.38854 0.05577 0.63031 1 -2.11985 -0.19175 1.40682 6 -1.31903 1.56322 0.43298 1 -0.65846 1.8262 -0.39788 1 -0.92984 2.0385 1.33989 1 -2.3201 1.9558 0.23124 8 1.68304 0.76169 0.30042 8 2.67327 1.10062 -0.71627 1 2.32016 1.95661 -1.0194 8 -1.9152 -0.57278 -0.60416 8 -3.20364 -0.33169 -0.7757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0964 estimate D2E/DX2 ! ! R2 R(2,3) 1.0966 estimate D2E/DX2 ! ! R3 R(2,4) 1.0934 estimate D2E/DX2 ! ! R4 R(2,5) 1.5264 estimate D2E/DX2 ! ! R5 R(5,6) 1.0979 estimate D2E/DX2 ! ! R6 R(5,7) 1.5376 estimate D2E/DX2 ! ! R7 R(5,16) 1.4424 estimate D2E/DX2 ! ! R8 R(7,8) 1.0979 estimate D2E/DX2 ! ! R9 R(7,9) 1.0965 estimate D2E/DX2 ! ! R10 R(7,10) 1.5299 estimate D2E/DX2 ! ! R11 R(10,11) 1.095 estimate D2E/DX2 ! ! R12 R(10,12) 1.5219 estimate D2E/DX2 ! ! R13 R(10,19) 1.482 estimate D2E/DX2 ! ! R14 R(12,13) 1.0935 estimate D2E/DX2 ! ! R15 R(12,14) 1.0954 estimate D2E/DX2 ! ! R16 R(12,15) 1.0941 estimate D2E/DX2 ! ! R17 R(16,17) 1.4591 estimate D2E/DX2 ! ! R18 R(17,18) 0.9743 estimate D2E/DX2 ! ! R19 R(19,20) 1.322 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6717 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3347 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.1376 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5679 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.6494 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.4173 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.0553 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.3682 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.0751 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.7157 estimate D2E/DX2 ! ! A11 A(6,5,16) 108.1006 estimate D2E/DX2 ! ! A12 A(7,5,16) 104.324 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.4724 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.158 estimate D2E/DX2 ! ! A15 A(5,7,10) 117.0522 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.482 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.355 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.8417 estimate D2E/DX2 ! ! A19 A(7,10,11) 109.2767 estimate D2E/DX2 ! ! A20 A(7,10,12) 117.2668 estimate D2E/DX2 ! ! A21 A(7,10,19) 105.1342 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.2641 estimate D2E/DX2 ! ! A23 A(11,10,19) 104.9204 estimate D2E/DX2 ! ! A24 A(12,10,19) 109.167 estimate D2E/DX2 ! ! A25 A(10,12,13) 111.3648 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.7944 estimate D2E/DX2 ! ! A27 A(10,12,15) 109.7272 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.0644 estimate D2E/DX2 ! ! A29 A(13,12,15) 109.0465 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.7891 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.6022 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.0728 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.1533 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -56.8762 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 67.0025 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -176.5549 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -177.0478 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -53.1692 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 63.2734 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 62.7281 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -173.3932 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -56.9506 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 80.3151 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -34.7954 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -156.77 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -156.1743 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 88.7152 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -33.2593 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -40.1096 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -155.2201 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 82.8054 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 65.9035 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -54.9341 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -172.8096 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 178.2519 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -55.3748 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 66.0939 estimate D2E/DX2 ! ! D25 D(8,7,10,11) -58.7729 estimate D2E/DX2 ! ! D26 D(8,7,10,12) 67.6005 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -170.9308 estimate D2E/DX2 ! ! D28 D(9,7,10,11) 56.1132 estimate D2E/DX2 ! ! D29 D(9,7,10,12) -177.5135 estimate D2E/DX2 ! ! D30 D(9,7,10,19) -56.0448 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 59.0468 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -60.6011 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 179.8799 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -175.066 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 65.2861 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -54.233 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -60.3007 estimate D2E/DX2 ! ! D38 D(19,10,12,14) -179.9486 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 60.5324 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 161.8262 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 46.6127 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -71.5572 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 119.9142 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.610115 -2.556287 -0.400530 2 6 0 2.076466 -1.629866 -0.044932 3 1 0 2.438135 -1.789067 0.978031 4 1 0 2.933481 -1.407898 -0.686628 5 6 0 1.068626 -0.484298 -0.087372 6 1 0 0.673818 -0.367697 -1.105141 7 6 0 -0.075955 -0.674250 0.921554 8 1 0 0.279356 -0.364388 1.913135 9 1 0 -0.295966 -1.746256 0.990906 10 6 0 -1.388540 0.055770 0.630307 11 1 0 -2.119854 -0.191752 1.406815 12 6 0 -1.319033 1.563224 0.432975 13 1 0 -0.658461 1.826204 -0.397881 14 1 0 -0.929836 2.038497 1.339885 15 1 0 -2.320101 1.955802 0.231241 16 8 0 1.683042 0.761692 0.300423 17 8 0 2.673266 1.100623 -0.716274 18 1 0 2.320157 1.956609 -1.019396 19 8 0 -1.915197 -0.572783 -0.604157 20 8 0 -3.203639 -0.331688 -0.775695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096444 0.000000 3 H 1.781762 1.096632 0.000000 4 H 1.775372 1.093398 1.778130 0.000000 5 C 2.164351 1.526391 2.170958 2.165601 0.000000 6 H 2.482550 2.164379 3.077777 2.522548 1.097872 7 C 2.851807 2.545626 2.750755 3.490157 1.537556 8 H 3.453750 2.943648 2.750356 3.859023 2.153916 9 H 2.495073 2.591320 2.734466 3.654851 2.148798 10 C 4.108211 3.911979 4.262368 4.749369 2.616181 11 H 4.771812 4.667424 4.848766 5.603366 3.533353 12 C 5.122988 4.685470 5.064707 5.307066 3.188106 13 H 4.934843 4.421405 4.955020 4.841987 2.901321 14 H 5.531043 4.940896 5.111205 5.559641 3.520711 15 H 6.017032 5.680061 6.101029 6.305322 4.187968 16 O 3.391996 2.448183 2.745121 2.691652 1.442353 17 O 3.821384 2.874446 3.358015 2.522155 2.341444 18 H 4.610139 3.724482 4.246613 3.436104 2.897072 19 O 4.050133 4.166957 4.788963 4.920762 3.029537 20 O 5.316184 5.486236 6.085156 6.231405 4.330049 6 7 8 9 10 6 H 0.000000 7 C 2.182573 0.000000 8 H 3.043945 1.097950 0.000000 9 H 2.689669 1.096545 1.758141 0.000000 10 C 2.728447 1.529913 2.145707 2.138001 0.000000 11 H 3.761048 2.155413 2.458124 2.432289 1.095012 12 C 3.172651 2.605809 2.908850 3.508648 1.521903 13 H 2.662402 2.886606 3.319486 3.850013 2.173620 14 H 3.786770 2.874563 2.750385 3.853302 2.155253 15 H 4.018472 3.525606 3.869008 4.287126 2.153412 16 O 2.066316 2.354104 2.416450 3.268492 3.168874 17 O 2.510971 3.659354 3.845888 4.453709 4.404914 18 H 2.849593 4.053401 4.260473 4.959498 4.482091 19 O 2.645004 2.391840 3.346080 2.557963 1.482008 20 O 3.891594 3.574970 4.400242 3.684623 2.328422 11 12 13 14 15 11 H 0.000000 12 C 2.160930 0.000000 13 H 3.076482 1.093543 0.000000 14 H 2.528761 1.095374 1.771593 0.000000 15 H 2.456433 1.094053 1.781471 1.780103 0.000000 16 O 4.073718 3.110061 2.665230 3.088340 4.178019 17 O 5.399235 4.180099 3.424653 4.253204 5.153914 18 H 5.496877 3.937999 3.045563 4.016885 4.805839 19 O 2.056958 2.448179 2.716077 3.401326 2.693618 20 O 2.440804 2.933141 3.358150 3.906870 2.650881 16 17 18 19 20 16 O 0.000000 17 O 1.459140 0.000000 18 H 1.890943 0.974310 0.000000 19 O 3.942894 4.885371 4.950603 0.000000 20 O 5.121832 6.049220 5.983980 1.321981 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.610115 -2.556287 -0.400530 2 6 0 2.076466 -1.629866 -0.044932 3 1 0 2.438135 -1.789067 0.978031 4 1 0 2.933481 -1.407898 -0.686628 5 6 0 1.068626 -0.484298 -0.087372 6 1 0 0.673818 -0.367697 -1.105141 7 6 0 -0.075955 -0.674250 0.921554 8 1 0 0.279356 -0.364388 1.913135 9 1 0 -0.295966 -1.746256 0.990906 10 6 0 -1.388540 0.055770 0.630307 11 1 0 -2.119854 -0.191752 1.406815 12 6 0 -1.319033 1.563224 0.432975 13 1 0 -0.658461 1.826204 -0.397881 14 1 0 -0.929836 2.038497 1.339885 15 1 0 -2.320101 1.955802 0.231241 16 8 0 1.683042 0.761692 0.300423 17 8 0 2.673266 1.100623 -0.716274 18 1 0 2.320157 1.956609 -1.019396 19 8 0 -1.915197 -0.572783 -0.604157 20 8 0 -3.203639 -0.331688 -0.775695 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6618471 0.8684464 0.7631715 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 491.5933785495 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 491.5815577413 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 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) = -497.862184590 A.U. after 20 cycles NFock= 20 Conv=0.21D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37127 -19.32508 -19.32021 -19.31767 -10.36556 Alpha occ. eigenvalues -- -10.35578 -10.31088 -10.29243 -10.28283 -1.29187 Alpha occ. eigenvalues -- -1.22579 -1.02888 -0.99025 -0.88473 -0.85407 Alpha occ. eigenvalues -- -0.80338 -0.72422 -0.68149 -0.62502 -0.61782 Alpha occ. eigenvalues -- -0.59682 -0.59056 -0.57989 -0.53650 -0.53499 Alpha occ. eigenvalues -- -0.50097 -0.49438 -0.49250 -0.48739 -0.47500 Alpha occ. eigenvalues -- -0.46087 -0.44417 -0.42415 -0.40279 -0.37048 Alpha occ. eigenvalues -- -0.36883 -0.35893 Alpha virt. eigenvalues -- 0.02889 0.03209 0.03695 0.04483 0.05084 Alpha virt. eigenvalues -- 0.05439 0.05697 0.06115 0.07716 0.07819 Alpha virt. eigenvalues -- 0.07951 0.08659 0.09972 0.10514 0.11030 Alpha virt. eigenvalues -- 0.11493 0.11737 0.12143 0.12955 0.13403 Alpha virt. eigenvalues -- 0.13502 0.13686 0.13909 0.14719 0.14846 Alpha virt. eigenvalues -- 0.15210 0.15444 0.16261 0.16589 0.17948 Alpha virt. eigenvalues -- 0.18474 0.18818 0.19392 0.19770 0.20443 Alpha virt. eigenvalues -- 0.20712 0.20937 0.21714 0.22118 0.22238 Alpha virt. eigenvalues -- 0.22634 0.23698 0.24354 0.24563 0.24951 Alpha virt. eigenvalues -- 0.25860 0.26227 0.26767 0.26960 0.27712 Alpha virt. eigenvalues -- 0.28060 0.28489 0.28843 0.29208 0.30070 Alpha virt. eigenvalues -- 0.31274 0.31731 0.32133 0.32393 0.33384 Alpha virt. eigenvalues -- 0.33962 0.34286 0.34782 0.35025 0.35495 Alpha virt. eigenvalues -- 0.35935 0.36211 0.36705 0.37475 0.37844 Alpha virt. eigenvalues -- 0.38020 0.38554 0.38795 0.39359 0.39822 Alpha virt. eigenvalues -- 0.40483 0.40900 0.41374 0.41550 0.42131 Alpha virt. eigenvalues -- 0.42682 0.42900 0.43895 0.44132 0.44433 Alpha virt. eigenvalues -- 0.44760 0.45745 0.45791 0.46347 0.46753 Alpha virt. eigenvalues -- 0.47566 0.48270 0.48558 0.49199 0.49475 Alpha virt. eigenvalues -- 0.50233 0.50760 0.51357 0.51630 0.52275 Alpha virt. eigenvalues -- 0.52976 0.53240 0.54230 0.54963 0.55006 Alpha virt. eigenvalues -- 0.55666 0.56356 0.56725 0.57301 0.57707 Alpha virt. eigenvalues -- 0.59386 0.60035 0.60299 0.60945 0.61372 Alpha virt. eigenvalues -- 0.61728 0.62437 0.62525 0.64460 0.64704 Alpha virt. eigenvalues -- 0.65628 0.66301 0.66806 0.67716 0.68971 Alpha virt. eigenvalues -- 0.69626 0.70970 0.71374 0.72160 0.72707 Alpha virt. eigenvalues -- 0.73152 0.73843 0.74425 0.75435 0.75920 Alpha virt. eigenvalues -- 0.76241 0.77016 0.77668 0.78669 0.79579 Alpha virt. eigenvalues -- 0.80299 0.80692 0.81153 0.82044 0.82693 Alpha virt. eigenvalues -- 0.83489 0.84168 0.84228 0.85436 0.85800 Alpha virt. eigenvalues -- 0.85891 0.86853 0.86984 0.87720 0.88129 Alpha virt. eigenvalues -- 0.89221 0.89743 0.90533 0.90673 0.91010 Alpha virt. eigenvalues -- 0.91730 0.92357 0.93460 0.93909 0.94809 Alpha virt. eigenvalues -- 0.95216 0.95632 0.96825 0.97098 0.97555 Alpha virt. eigenvalues -- 0.97679 0.98154 0.99108 1.00166 1.00443 Alpha virt. eigenvalues -- 1.00840 1.01868 1.02527 1.02885 1.03569 Alpha virt. eigenvalues -- 1.03940 1.04282 1.05289 1.06012 1.06645 Alpha virt. eigenvalues -- 1.07512 1.08248 1.08855 1.09779 1.10240 Alpha virt. eigenvalues -- 1.11045 1.11917 1.12494 1.13291 1.13404 Alpha virt. eigenvalues -- 1.14654 1.14865 1.16152 1.17162 1.17639 Alpha virt. eigenvalues -- 1.18252 1.18923 1.19426 1.20677 1.21109 Alpha virt. eigenvalues -- 1.21765 1.22484 1.23451 1.24445 1.24763 Alpha virt. eigenvalues -- 1.26206 1.26854 1.27493 1.28834 1.29929 Alpha virt. eigenvalues -- 1.30515 1.31073 1.31643 1.33393 1.34451 Alpha virt. eigenvalues -- 1.34653 1.35241 1.35921 1.36790 1.37851 Alpha virt. eigenvalues -- 1.38098 1.38731 1.38960 1.40642 1.40825 Alpha virt. eigenvalues -- 1.42112 1.43707 1.43787 1.44468 1.45392 Alpha virt. eigenvalues -- 1.46906 1.47364 1.48643 1.49048 1.49469 Alpha virt. eigenvalues -- 1.49921 1.51110 1.52354 1.52626 1.52945 Alpha virt. eigenvalues -- 1.53231 1.54199 1.54748 1.56041 1.56960 Alpha virt. eigenvalues -- 1.57457 1.58104 1.59086 1.59768 1.60563 Alpha virt. eigenvalues -- 1.60720 1.61314 1.62878 1.63784 1.64161 Alpha virt. eigenvalues -- 1.64665 1.65502 1.66077 1.67001 1.67227 Alpha virt. eigenvalues -- 1.68074 1.69580 1.70349 1.71455 1.72128 Alpha virt. eigenvalues -- 1.72563 1.73213 1.74030 1.75126 1.75932 Alpha virt. eigenvalues -- 1.76561 1.77657 1.78697 1.79612 1.79928 Alpha virt. eigenvalues -- 1.81078 1.81963 1.82587 1.84060 1.84485 Alpha virt. eigenvalues -- 1.84961 1.85538 1.86917 1.86939 1.87277 Alpha virt. eigenvalues -- 1.88962 1.90728 1.91919 1.92624 1.94452 Alpha virt. eigenvalues -- 1.94820 1.96305 1.97169 1.97542 1.99038 Alpha virt. eigenvalues -- 2.00083 2.01937 2.02570 2.03729 2.05398 Alpha virt. eigenvalues -- 2.05858 2.07411 2.08477 2.08898 2.09539 Alpha virt. eigenvalues -- 2.09897 2.10053 2.12319 2.12688 2.13169 Alpha virt. eigenvalues -- 2.14557 2.15153 2.16996 2.17222 2.19194 Alpha virt. eigenvalues -- 2.19597 2.20418 2.21926 2.22028 2.23718 Alpha virt. eigenvalues -- 2.23885 2.25097 2.25916 2.27991 2.28497 Alpha virt. eigenvalues -- 2.30311 2.30433 2.32151 2.33192 2.34408 Alpha virt. eigenvalues -- 2.36229 2.37744 2.38706 2.39433 2.40859 Alpha virt. eigenvalues -- 2.42752 2.43048 2.44183 2.46417 2.47055 Alpha virt. eigenvalues -- 2.47855 2.49153 2.50597 2.51453 2.51611 Alpha virt. eigenvalues -- 2.55848 2.57487 2.59797 2.60350 2.62201 Alpha virt. eigenvalues -- 2.63222 2.65278 2.68024 2.68182 2.69430 Alpha virt. eigenvalues -- 2.70680 2.72975 2.73120 2.76060 2.76652 Alpha virt. eigenvalues -- 2.79089 2.80912 2.83162 2.86121 2.88241 Alpha virt. eigenvalues -- 2.89072 2.90696 2.92667 2.93896 2.96931 Alpha virt. eigenvalues -- 2.98863 3.00626 3.02645 3.05008 3.08001 Alpha virt. eigenvalues -- 3.10293 3.11784 3.12325 3.16276 3.19732 Alpha virt. eigenvalues -- 3.20657 3.22211 3.24294 3.24936 3.26505 Alpha virt. eigenvalues -- 3.28358 3.28990 3.29575 3.32038 3.33076 Alpha virt. eigenvalues -- 3.35063 3.37440 3.39484 3.40829 3.43090 Alpha virt. eigenvalues -- 3.44167 3.44988 3.46648 3.48168 3.48975 Alpha virt. eigenvalues -- 3.50140 3.50717 3.51638 3.53486 3.53746 Alpha virt. eigenvalues -- 3.55009 3.56522 3.58275 3.58554 3.59500 Alpha virt. eigenvalues -- 3.61711 3.62846 3.63463 3.64850 3.65614 Alpha virt. eigenvalues -- 3.66840 3.68885 3.69514 3.70710 3.72250 Alpha virt. eigenvalues -- 3.73045 3.75645 3.77083 3.77527 3.78036 Alpha virt. eigenvalues -- 3.79774 3.80368 3.81910 3.82599 3.85551 Alpha virt. eigenvalues -- 3.87198 3.87930 3.90324 3.91431 3.92352 Alpha virt. eigenvalues -- 3.94493 3.95716 3.97091 3.99374 4.00521 Alpha virt. eigenvalues -- 4.01405 4.02562 4.03101 4.04663 4.05082 Alpha virt. eigenvalues -- 4.06439 4.07487 4.08418 4.09492 4.10847 Alpha virt. eigenvalues -- 4.11925 4.12497 4.14723 4.16377 4.17499 Alpha virt. eigenvalues -- 4.18714 4.22556 4.23521 4.24068 4.24517 Alpha virt. eigenvalues -- 4.26414 4.29432 4.29835 4.30567 4.31332 Alpha virt. eigenvalues -- 4.31725 4.33712 4.35376 4.37104 4.39669 Alpha virt. eigenvalues -- 4.40675 4.42023 4.44105 4.47052 4.47764 Alpha virt. eigenvalues -- 4.50201 4.51865 4.52578 4.54719 4.56887 Alpha virt. eigenvalues -- 4.57162 4.59291 4.59666 4.60699 4.61758 Alpha virt. eigenvalues -- 4.63928 4.64988 4.66417 4.66782 4.69320 Alpha virt. eigenvalues -- 4.71673 4.72814 4.73198 4.74718 4.76490 Alpha virt. eigenvalues -- 4.76879 4.79086 4.82798 4.83438 4.86939 Alpha virt. eigenvalues -- 4.88876 4.91384 4.92042 4.93963 4.95745 Alpha virt. eigenvalues -- 4.95981 4.98043 4.98845 5.01742 5.02182 Alpha virt. eigenvalues -- 5.03157 5.07509 5.08816 5.09701 5.12049 Alpha virt. eigenvalues -- 5.12562 5.13537 5.14593 5.15858 5.17441 Alpha virt. eigenvalues -- 5.17812 5.18309 5.20618 5.21607 5.25008 Alpha virt. eigenvalues -- 5.26284 5.26882 5.29047 5.30482 5.31968 Alpha virt. eigenvalues -- 5.34670 5.37522 5.39306 5.42552 5.44944 Alpha virt. eigenvalues -- 5.49801 5.50935 5.52441 5.55105 5.56081 Alpha virt. eigenvalues -- 5.59147 5.61646 5.65565 5.68391 5.73028 Alpha virt. eigenvalues -- 5.74148 5.75461 5.78848 5.83157 5.85549 Alpha virt. eigenvalues -- 5.88348 5.90975 5.93076 5.93331 5.96322 Alpha virt. eigenvalues -- 5.98029 5.98911 6.03483 6.06198 6.10018 Alpha virt. eigenvalues -- 6.14297 6.18863 6.21466 6.23997 6.25486 Alpha virt. eigenvalues -- 6.29031 6.30087 6.36360 6.39153 6.42512 Alpha virt. eigenvalues -- 6.43461 6.45451 6.48285 6.50094 6.55636 Alpha virt. eigenvalues -- 6.56004 6.57367 6.57817 6.61794 6.62898 Alpha virt. eigenvalues -- 6.66937 6.68439 6.69500 6.71729 6.75506 Alpha virt. eigenvalues -- 6.77814 6.78470 6.81815 6.85364 6.87209 Alpha virt. eigenvalues -- 6.89965 6.92738 6.93604 6.95443 7.00282 Alpha virt. eigenvalues -- 7.01700 7.08019 7.09840 7.13999 7.15076 Alpha virt. eigenvalues -- 7.18062 7.21797 7.22473 7.26684 7.32783 Alpha virt. eigenvalues -- 7.35588 7.44415 7.46143 7.53946 7.67875 Alpha virt. eigenvalues -- 7.76099 7.81848 7.92034 8.12489 8.27935 Alpha virt. eigenvalues -- 8.32205 13.16494 14.63642 14.92309 15.43921 Alpha virt. eigenvalues -- 17.21892 17.32947 17.79911 18.21685 18.80815 Beta occ. eigenvalues -- -19.36250 -19.32021 -19.31767 -19.30808 -10.36589 Beta occ. eigenvalues -- -10.35577 -10.31086 -10.29221 -10.28283 -1.26314 Beta occ. eigenvalues -- -1.22578 -1.02839 -0.96445 -0.87415 -0.84726 Beta occ. eigenvalues -- -0.80258 -0.72098 -0.67751 -0.62385 -0.60695 Beta occ. eigenvalues -- -0.58924 -0.57928 -0.55585 -0.53311 -0.51367 Beta occ. eigenvalues -- -0.49878 -0.49360 -0.48897 -0.47473 -0.47190 Beta occ. eigenvalues -- -0.44865 -0.44036 -0.41831 -0.40266 -0.35989 Beta occ. eigenvalues -- -0.35057 Beta virt. eigenvalues -- -0.03519 0.02908 0.03237 0.03715 0.04499 Beta virt. eigenvalues -- 0.05134 0.05464 0.05731 0.06112 0.07713 Beta virt. eigenvalues -- 0.07820 0.08008 0.08674 0.10047 0.10525 Beta virt. eigenvalues -- 0.11077 0.11544 0.11850 0.12220 0.13029 Beta virt. eigenvalues -- 0.13431 0.13615 0.13733 0.13978 0.14850 Beta virt. eigenvalues -- 0.14919 0.15248 0.15567 0.16315 0.16632 Beta virt. eigenvalues -- 0.17970 0.18632 0.18875 0.19457 0.19922 Beta virt. eigenvalues -- 0.20515 0.20912 0.21261 0.21785 0.22223 Beta virt. eigenvalues -- 0.22335 0.22695 0.23774 0.24561 0.24747 Beta virt. eigenvalues -- 0.25067 0.26019 0.26347 0.26844 0.27051 Beta virt. eigenvalues -- 0.27730 0.28101 0.28815 0.28855 0.29256 Beta virt. eigenvalues -- 0.30145 0.31362 0.31774 0.32172 0.32513 Beta virt. eigenvalues -- 0.33392 0.33949 0.34294 0.34863 0.35115 Beta virt. eigenvalues -- 0.35543 0.35975 0.36250 0.36720 0.37505 Beta virt. eigenvalues -- 0.37856 0.38053 0.38582 0.38846 0.39381 Beta virt. eigenvalues -- 0.39854 0.40483 0.40923 0.41387 0.41566 Beta virt. eigenvalues -- 0.42136 0.42737 0.42933 0.43912 0.44165 Beta virt. eigenvalues -- 0.44461 0.44777 0.45768 0.45814 0.46363 Beta virt. eigenvalues -- 0.46784 0.47592 0.48293 0.48583 0.49249 Beta virt. eigenvalues -- 0.49504 0.50241 0.50772 0.51393 0.51660 Beta virt. eigenvalues -- 0.52307 0.53021 0.53304 0.54258 0.55002 Beta virt. eigenvalues -- 0.55013 0.55703 0.56417 0.56743 0.57375 Beta virt. eigenvalues -- 0.57717 0.59431 0.60054 0.60312 0.60995 Beta virt. eigenvalues -- 0.61570 0.61761 0.62501 0.62558 0.64483 Beta virt. eigenvalues -- 0.64772 0.65647 0.66343 0.66841 0.67753 Beta virt. eigenvalues -- 0.69109 0.69653 0.71092 0.71429 0.72225 Beta virt. eigenvalues -- 0.72855 0.73186 0.73901 0.74472 0.75457 Beta virt. eigenvalues -- 0.75956 0.76305 0.77054 0.78022 0.79318 Beta virt. eigenvalues -- 0.79683 0.80314 0.80750 0.81226 0.82069 Beta virt. eigenvalues -- 0.82737 0.83563 0.84219 0.84419 0.85538 Beta virt. eigenvalues -- 0.85847 0.85949 0.86913 0.87105 0.87814 Beta virt. eigenvalues -- 0.88248 0.89293 0.89836 0.90565 0.90749 Beta virt. eigenvalues -- 0.91117 0.91782 0.92395 0.93532 0.93929 Beta virt. eigenvalues -- 0.94839 0.95339 0.95758 0.96883 0.97132 Beta virt. eigenvalues -- 0.97630 0.97706 0.98240 0.99135 1.00196 Beta virt. eigenvalues -- 1.00480 1.00869 1.02058 1.02708 1.03018 Beta virt. eigenvalues -- 1.03698 1.04010 1.04330 1.05322 1.06032 Beta virt. eigenvalues -- 1.06693 1.07578 1.08284 1.08953 1.09813 Beta virt. eigenvalues -- 1.10305 1.11189 1.11979 1.12559 1.13318 Beta virt. eigenvalues -- 1.13440 1.14699 1.14880 1.16226 1.17167 Beta virt. eigenvalues -- 1.17652 1.18288 1.19012 1.19455 1.20707 Beta virt. eigenvalues -- 1.21130 1.21793 1.22499 1.23513 1.24629 Beta virt. eigenvalues -- 1.24815 1.26256 1.26942 1.27516 1.28880 Beta virt. eigenvalues -- 1.30010 1.30558 1.31201 1.31737 1.33464 Beta virt. eigenvalues -- 1.34521 1.34680 1.35280 1.35980 1.36880 Beta virt. eigenvalues -- 1.37921 1.38192 1.38806 1.39279 1.40696 Beta virt. eigenvalues -- 1.40949 1.42196 1.43767 1.43927 1.44565 Beta virt. eigenvalues -- 1.45469 1.46924 1.47447 1.48734 1.49131 Beta virt. eigenvalues -- 1.49563 1.49946 1.51210 1.52415 1.52823 Beta virt. eigenvalues -- 1.53024 1.53293 1.54274 1.54835 1.56114 Beta virt. eigenvalues -- 1.57008 1.57515 1.58182 1.59184 1.59919 Beta virt. eigenvalues -- 1.60638 1.60777 1.61385 1.62947 1.63860 Beta virt. eigenvalues -- 1.64210 1.64711 1.65543 1.66151 1.67023 Beta virt. eigenvalues -- 1.67293 1.68164 1.69593 1.70408 1.71499 Beta virt. eigenvalues -- 1.72188 1.72591 1.73371 1.74103 1.75210 Beta virt. eigenvalues -- 1.76056 1.76629 1.77724 1.78737 1.79674 Beta virt. eigenvalues -- 1.80006 1.81134 1.82020 1.82683 1.84158 Beta virt. eigenvalues -- 1.84564 1.85042 1.85673 1.86987 1.87036 Beta virt. eigenvalues -- 1.87357 1.89066 1.90812 1.92004 1.92780 Beta virt. eigenvalues -- 1.94559 1.94910 1.96415 1.97307 1.97672 Beta virt. eigenvalues -- 1.99160 2.00313 2.02021 2.02762 2.03875 Beta virt. eigenvalues -- 2.05574 2.06226 2.07531 2.08522 2.09082 Beta virt. eigenvalues -- 2.09713 2.10107 2.10897 2.12625 2.13513 Beta virt. eigenvalues -- 2.13820 2.14997 2.15508 2.17350 2.17875 Beta virt. eigenvalues -- 2.19347 2.20099 2.20774 2.22217 2.22661 Beta virt. eigenvalues -- 2.23854 2.24102 2.25425 2.26081 2.28056 Beta virt. eigenvalues -- 2.29069 2.30559 2.30662 2.32438 2.33290 Beta virt. eigenvalues -- 2.34699 2.36346 2.37807 2.39012 2.39658 Beta virt. eigenvalues -- 2.41057 2.42981 2.43291 2.44499 2.46932 Beta virt. eigenvalues -- 2.47186 2.48031 2.49281 2.51041 2.51624 Beta virt. eigenvalues -- 2.51738 2.56047 2.57736 2.60019 2.60497 Beta virt. eigenvalues -- 2.62353 2.63365 2.65507 2.68183 2.68415 Beta virt. eigenvalues -- 2.69641 2.70978 2.73097 2.73323 2.76289 Beta virt. eigenvalues -- 2.76888 2.79240 2.81135 2.83510 2.86397 Beta virt. eigenvalues -- 2.88563 2.89163 2.91018 2.92722 2.94074 Beta virt. eigenvalues -- 2.97287 2.98951 3.00897 3.02781 3.05227 Beta virt. eigenvalues -- 3.08239 3.10351 3.12092 3.12426 3.16412 Beta virt. eigenvalues -- 3.20016 3.21183 3.22561 3.24512 3.25140 Beta virt. eigenvalues -- 3.26768 3.28541 3.29281 3.29660 3.32466 Beta virt. eigenvalues -- 3.33219 3.35410 3.37692 3.39582 3.40954 Beta virt. eigenvalues -- 3.43171 3.44304 3.45102 3.46764 3.48228 Beta virt. eigenvalues -- 3.49017 3.50186 3.50748 3.51718 3.53523 Beta virt. eigenvalues -- 3.53864 3.55058 3.56555 3.58310 3.58629 Beta virt. eigenvalues -- 3.59595 3.61762 3.62892 3.63495 3.64909 Beta virt. eigenvalues -- 3.65681 3.66912 3.68910 3.69581 3.70782 Beta virt. eigenvalues -- 3.72306 3.73089 3.75722 3.77103 3.77568 Beta virt. eigenvalues -- 3.78126 3.79869 3.80413 3.81940 3.82679 Beta virt. eigenvalues -- 3.85598 3.87260 3.87949 3.90444 3.91493 Beta virt. eigenvalues -- 3.92398 3.94599 3.95812 3.97125 3.99500 Beta virt. eigenvalues -- 4.00618 4.01469 4.02662 4.03153 4.04746 Beta virt. eigenvalues -- 4.05289 4.06497 4.07631 4.08511 4.09583 Beta virt. eigenvalues -- 4.10907 4.12007 4.12545 4.14793 4.16506 Beta virt. eigenvalues -- 4.17568 4.18745 4.22648 4.23624 4.24146 Beta virt. eigenvalues -- 4.24592 4.26943 4.29546 4.30290 4.30879 Beta virt. eigenvalues -- 4.31641 4.32076 4.33797 4.35799 4.37240 Beta virt. eigenvalues -- 4.40308 4.40841 4.42440 4.44253 4.47592 Beta virt. eigenvalues -- 4.47816 4.50339 4.51995 4.52610 4.54850 Beta virt. eigenvalues -- 4.57044 4.57812 4.59589 4.60003 4.61247 Beta virt. eigenvalues -- 4.62045 4.64322 4.65004 4.66565 4.67005 Beta virt. eigenvalues -- 4.69551 4.71835 4.73011 4.73484 4.75082 Beta virt. eigenvalues -- 4.76607 4.77249 4.79305 4.82841 4.83602 Beta virt. eigenvalues -- 4.87203 4.89211 4.91512 4.92083 4.94070 Beta virt. eigenvalues -- 4.95767 4.96108 4.98116 4.98911 5.01770 Beta virt. eigenvalues -- 5.02226 5.03340 5.07530 5.08886 5.09773 Beta virt. eigenvalues -- 5.12125 5.12587 5.13684 5.14647 5.15894 Beta virt. eigenvalues -- 5.17514 5.17833 5.18362 5.20655 5.21661 Beta virt. eigenvalues -- 5.25047 5.26313 5.26920 5.29094 5.30618 Beta virt. eigenvalues -- 5.32013 5.34701 5.37566 5.39384 5.42571 Beta virt. eigenvalues -- 5.45007 5.49817 5.50980 5.52501 5.55202 Beta virt. eigenvalues -- 5.56126 5.59319 5.61759 5.65748 5.68441 Beta virt. eigenvalues -- 5.73213 5.74559 5.75805 5.78953 5.83338 Beta virt. eigenvalues -- 5.85631 5.88442 5.91362 5.93147 5.93597 Beta virt. eigenvalues -- 5.96941 5.98566 5.99683 6.03780 6.07719 Beta virt. eigenvalues -- 6.10069 6.14425 6.22298 6.23111 6.26283 Beta virt. eigenvalues -- 6.28194 6.29284 6.31107 6.36619 6.39532 Beta virt. eigenvalues -- 6.43127 6.44499 6.46498 6.48633 6.52012 Beta virt. eigenvalues -- 6.56142 6.56359 6.57428 6.59495 6.63077 Beta virt. eigenvalues -- 6.64063 6.67305 6.69157 6.70653 6.72379 Beta virt. eigenvalues -- 6.77901 6.81007 6.81875 6.83180 6.85573 Beta virt. eigenvalues -- 6.87708 6.91104 6.92825 6.93935 6.99581 Beta virt. eigenvalues -- 7.00563 7.03216 7.08856 7.10073 7.16626 Beta virt. eigenvalues -- 7.17188 7.18701 7.21843 7.23477 7.29319 Beta virt. eigenvalues -- 7.32874 7.37227 7.46193 7.47512 7.53979 Beta virt. eigenvalues -- 7.67887 7.76931 7.82018 7.93267 8.12492 Beta virt. eigenvalues -- 8.28932 8.32208 13.19419 14.64131 14.93276 Beta virt. eigenvalues -- 15.43921 17.21894 17.32942 17.79928 18.21688 Beta virt. eigenvalues -- 18.80821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.354689 0.421201 -0.000917 -0.000684 -0.003525 -0.006229 2 C 0.421201 6.522608 0.400208 0.486169 -0.327425 -0.213867 3 H -0.000917 0.400208 0.377798 0.001429 -0.012797 -0.009377 4 H -0.000684 0.486169 0.001429 0.386322 -0.058358 -0.041158 5 C -0.003525 -0.327425 -0.012797 -0.058358 5.807272 0.267049 6 H -0.006229 -0.213867 -0.009377 -0.041158 0.267049 0.688992 7 C -0.012056 -0.006238 -0.006623 -0.015707 -0.180839 -0.021377 8 H -0.004399 -0.076772 -0.009221 -0.007739 -0.053591 0.025867 9 H -0.007582 -0.009755 -0.007811 0.001630 -0.081632 -0.001071 10 C 0.001925 -0.034752 0.004157 -0.000870 0.093712 0.010671 11 H 0.000590 0.009783 0.001251 0.000542 0.049438 0.000099 12 C 0.000444 0.001161 -0.001079 -0.000133 -0.046465 -0.016534 13 H 0.000222 0.005965 -0.000181 0.000448 0.008203 -0.015768 14 H -0.000023 0.001622 0.000051 0.000175 0.009670 -0.001585 15 H 0.000028 -0.000843 -0.000176 0.000011 -0.010011 0.000349 16 O 0.000253 -0.016073 -0.000804 0.003905 -0.051138 -0.009857 17 O 0.003680 0.013394 0.005494 -0.038678 -0.139818 0.067498 18 H -0.001108 -0.006365 0.000035 0.001979 -0.001900 0.017082 19 O -0.001458 -0.001647 0.000364 -0.000207 -0.017656 -0.012688 20 O 0.000588 -0.000941 -0.000088 -0.000132 -0.013442 0.005237 7 8 9 10 11 12 1 H -0.012056 -0.004399 -0.007582 0.001925 0.000590 0.000444 2 C -0.006238 -0.076772 -0.009755 -0.034752 0.009783 0.001161 3 H -0.006623 -0.009221 -0.007811 0.004157 0.001251 -0.001079 4 H -0.015707 -0.007739 0.001630 -0.000870 0.000542 -0.000133 5 C -0.180839 -0.053591 -0.081632 0.093712 0.049438 -0.046465 6 H -0.021377 0.025867 -0.001071 0.010671 0.000099 -0.016534 7 C 6.050812 0.371394 0.457695 -0.069024 -0.182291 0.079263 8 H 0.371394 0.491188 0.028115 -0.082990 -0.057141 0.040949 9 H 0.457695 0.028115 0.558378 -0.182571 -0.085444 0.045199 10 C -0.069024 -0.082990 -0.182571 5.922301 0.507243 -0.310950 11 H -0.182291 -0.057141 -0.085444 0.507243 0.760930 -0.245012 12 C 0.079263 0.040949 0.045199 -0.310950 -0.245012 6.224607 13 H -0.031826 -0.002947 0.008264 -0.080629 -0.000267 0.335499 14 H -0.012714 -0.003871 0.001088 0.036150 0.006818 0.351886 15 H 0.013444 0.005657 0.003111 -0.056014 -0.055046 0.509101 16 O 0.043833 -0.003584 0.002406 0.034509 0.000482 -0.035967 17 O -0.023148 -0.008416 -0.002371 0.008374 0.000334 0.000809 18 H 0.003708 -0.000069 0.000132 0.002151 0.000166 -0.001929 19 O 0.009458 0.005821 0.016511 -0.058817 -0.073005 0.110602 20 O -0.004585 -0.002344 -0.014277 -0.127649 0.081857 0.011486 13 14 15 16 17 18 1 H 0.000222 -0.000023 0.000028 0.000253 0.003680 -0.001108 2 C 0.005965 0.001622 -0.000843 -0.016073 0.013394 -0.006365 3 H -0.000181 0.000051 -0.000176 -0.000804 0.005494 0.000035 4 H 0.000448 0.000175 0.000011 0.003905 -0.038678 0.001979 5 C 0.008203 0.009670 -0.010011 -0.051138 -0.139818 -0.001900 6 H -0.015768 -0.001585 0.000349 -0.009857 0.067498 0.017082 7 C -0.031826 -0.012714 0.013444 0.043833 -0.023148 0.003708 8 H -0.002947 -0.003871 0.005657 -0.003584 -0.008416 -0.000069 9 H 0.008264 0.001088 0.003111 0.002406 -0.002371 0.000132 10 C -0.080629 0.036150 -0.056014 0.034509 0.008374 0.002151 11 H -0.000267 0.006818 -0.055046 0.000482 0.000334 0.000166 12 C 0.335499 0.351886 0.509101 -0.035967 0.000809 -0.001929 13 H 0.487628 -0.015708 -0.041588 -0.014953 0.000042 -0.000108 14 H -0.015708 0.349272 -0.002496 -0.006830 -0.000716 0.000280 15 H -0.041588 -0.002496 0.438945 -0.001217 0.000152 -0.000136 16 O -0.014953 -0.006830 -0.001217 8.675354 -0.134672 0.016598 17 O 0.000042 -0.000716 0.000152 -0.134672 8.385735 0.180743 18 H -0.000108 0.000280 -0.000136 0.016598 0.180743 0.602945 19 O 0.035147 -0.002188 -0.003435 -0.003584 0.002144 0.000484 20 O 0.000406 0.000119 -0.012496 0.000600 0.000289 0.000106 19 20 1 H -0.001458 0.000588 2 C -0.001647 -0.000941 3 H 0.000364 -0.000088 4 H -0.000207 -0.000132 5 C -0.017656 -0.013442 6 H -0.012688 0.005237 7 C 0.009458 -0.004585 8 H 0.005821 -0.002344 9 H 0.016511 -0.014277 10 C -0.058817 -0.127649 11 H -0.073005 0.081857 12 C 0.110602 0.011486 13 H 0.035147 0.000406 14 H -0.002188 0.000119 15 H -0.003435 -0.012496 16 O -0.003584 0.000600 17 O 0.002144 0.000289 18 H 0.000484 0.000106 19 O 8.446177 -0.254715 20 O -0.254715 8.737461 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002336 0.000942 0.000086 0.000461 0.000743 -0.000776 2 C 0.000942 -0.006687 -0.001272 -0.000262 0.000994 -0.000519 3 H 0.000086 -0.001272 0.000097 -0.000101 0.000826 -0.000089 4 H 0.000461 -0.000262 -0.000101 -0.000156 -0.001126 -0.000853 5 C 0.000743 0.000994 0.000826 -0.001126 -0.007913 -0.010372 6 H -0.000776 -0.000519 -0.000089 -0.000853 -0.010372 0.005457 7 C -0.002136 0.004181 0.000100 0.001436 -0.008377 0.003845 8 H -0.000701 0.000959 0.000177 0.000296 0.005048 0.000916 9 H -0.003171 -0.003831 -0.001090 -0.000120 0.001516 0.004892 10 C 0.001847 0.003798 0.000844 0.000086 0.001584 -0.003882 11 H 0.000287 -0.000341 -0.000072 -0.000013 0.000236 -0.001722 12 C -0.000044 0.001518 0.000315 0.000151 0.010528 0.001784 13 H -0.000020 0.000019 0.000067 0.000092 0.007007 0.000062 14 H -0.000045 -0.000373 -0.000103 -0.000032 -0.003611 0.000073 15 H 0.000036 0.000280 0.000057 0.000007 0.000978 0.000171 16 O 0.000142 0.001456 0.000238 0.000131 0.000815 -0.000281 17 O 0.000004 0.000057 -0.000005 0.000023 -0.000201 0.000051 18 H 0.000024 -0.000061 0.000000 0.000003 0.000078 -0.000202 19 O -0.000291 -0.001634 -0.000213 -0.000041 0.004533 0.000932 20 O 0.000031 0.000213 0.000010 -0.000005 -0.001178 0.000304 7 8 9 10 11 12 1 H -0.002136 -0.000701 -0.003171 0.001847 0.000287 -0.000044 2 C 0.004181 0.000959 -0.003831 0.003798 -0.000341 0.001518 3 H 0.000100 0.000177 -0.001090 0.000844 -0.000072 0.000315 4 H 0.001436 0.000296 -0.000120 0.000086 -0.000013 0.000151 5 C -0.008377 0.005048 0.001516 0.001584 0.000236 0.010528 6 H 0.003845 0.000916 0.004892 -0.003882 -0.001722 0.001784 7 C 0.068187 0.006439 0.021388 -0.051087 -0.057212 0.002746 8 H 0.006439 0.002360 0.008645 -0.015254 -0.005467 -0.005597 9 H 0.021388 0.008645 0.033780 -0.050435 -0.018727 -0.003035 10 C -0.051087 -0.015254 -0.050435 0.037542 0.034588 0.026355 11 H -0.057212 -0.005467 -0.018727 0.034588 0.075001 0.004908 12 C 0.002746 -0.005597 -0.003035 0.026355 0.004908 -0.015270 13 H -0.008431 -0.001755 -0.002420 0.003431 0.008300 -0.007385 14 H 0.006196 0.002314 0.002062 -0.008991 -0.009799 0.010180 15 H 0.002467 -0.000370 0.000155 0.006724 -0.002476 -0.005995 16 O -0.001465 -0.000814 -0.000650 0.000673 0.000468 -0.000588 17 O -0.000007 -0.000052 0.000025 0.000101 0.000012 0.000001 18 H -0.000142 -0.000003 -0.000060 -0.000081 0.000018 0.000048 19 O 0.020451 0.003108 0.018404 -0.009188 -0.029759 -0.015332 20 O -0.006909 -0.000578 -0.003171 -0.000396 0.012459 0.002237 13 14 15 16 17 18 1 H -0.000020 -0.000045 0.000036 0.000142 0.000004 0.000024 2 C 0.000019 -0.000373 0.000280 0.001456 0.000057 -0.000061 3 H 0.000067 -0.000103 0.000057 0.000238 -0.000005 0.000000 4 H 0.000092 -0.000032 0.000007 0.000131 0.000023 0.000003 5 C 0.007007 -0.003611 0.000978 0.000815 -0.000201 0.000078 6 H 0.000062 0.000073 0.000171 -0.000281 0.000051 -0.000202 7 C -0.008431 0.006196 0.002467 -0.001465 -0.000007 -0.000142 8 H -0.001755 0.002314 -0.000370 -0.000814 -0.000052 -0.000003 9 H -0.002420 0.002062 0.000155 -0.000650 0.000025 -0.000060 10 C 0.003431 -0.008991 0.006724 0.000673 0.000101 -0.000081 11 H 0.008300 -0.009799 -0.002476 0.000468 0.000012 0.000018 12 C -0.007385 0.010180 -0.005995 -0.000588 0.000001 0.000048 13 H 0.009996 -0.002328 -0.005869 -0.000081 -0.000111 0.000175 14 H -0.002328 -0.002678 0.005955 0.000262 0.000072 -0.000060 15 H -0.005869 0.005955 -0.003884 -0.000208 -0.000019 0.000004 16 O -0.000081 0.000262 -0.000208 -0.000066 -0.000046 0.000119 17 O -0.000111 0.000072 -0.000019 -0.000046 0.000096 0.000036 18 H 0.000175 -0.000060 0.000004 0.000119 0.000036 0.000052 19 O 0.007980 -0.000175 -0.008389 -0.000005 -0.000047 0.000068 20 O -0.006852 0.001540 0.006818 -0.000013 0.000016 -0.000011 19 20 1 H -0.000291 0.000031 2 C -0.001634 0.000213 3 H -0.000213 0.000010 4 H -0.000041 -0.000005 5 C 0.004533 -0.001178 6 H 0.000932 0.000304 7 C 0.020451 -0.006909 8 H 0.003108 -0.000578 9 H 0.018404 -0.003171 10 C -0.009188 -0.000396 11 H -0.029759 0.012459 12 C -0.015332 0.002237 13 H 0.007980 -0.006852 14 H -0.000175 0.001540 15 H -0.008389 0.006818 16 O -0.000005 -0.000013 17 O -0.000047 0.000016 18 H 0.000068 -0.000011 19 O 0.448764 -0.156606 20 O -0.156606 0.867729 Mulliken charges and spin densities: 1 2 1 H 0.254362 -0.000243 2 C -1.167433 -0.000564 3 H 0.258285 -0.000126 4 H 0.281055 -0.000021 5 C 0.763253 0.002109 6 H 0.266668 -0.000208 7 C -0.463178 0.001672 8 H 0.344094 -0.000327 9 H 0.269985 0.004157 10 C 0.383074 -0.021740 11 H 0.278673 0.010690 12 C -1.052936 0.007526 13 H 0.322149 0.001876 14 H 0.289003 0.000459 15 H 0.212659 -0.003557 16 O -0.499260 0.000087 17 O -0.320869 0.000005 18 H 0.185206 0.000005 19 O -0.197308 0.282560 20 O -0.407481 0.715639 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.373732 -0.000954 5 C 1.029921 0.001901 7 C 0.150900 0.005502 10 C 0.661747 -0.011049 12 C -0.229125 0.006305 16 O -0.499260 0.000087 17 O -0.135663 0.000010 19 O -0.197308 0.282560 20 O -0.407481 0.715639 Electronic spatial extent (au): = 1543.9312 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8890 Y= 0.6488 Z= 1.1799 Tot= 1.6135 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.3495 YY= -49.4825 ZZ= -53.5488 XY= -2.2171 XZ= -6.0803 YZ= -3.5036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5559 YY= 7.3111 ZZ= 3.2448 XY= -2.2171 XZ= -6.0803 YZ= -3.5036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6670 YYY= 14.1105 ZZZ= -3.0821 XYY= 6.8321 XXY= 5.1783 XXZ= 6.6914 XZZ= 2.5959 YZZ= 4.9254 YYZ= -7.5280 XYZ= -3.0042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1404.0887 YYYY= -405.8165 ZZZZ= -197.4668 XXXY= 0.9305 XXXZ= -29.7935 YYYX= 49.3919 YYYZ= -13.9912 ZZZX= -0.6879 ZZZY= -4.9086 XXYY= -263.9651 XXZZ= -247.5767 YYZZ= -98.6594 XXYZ= -19.1040 YYXZ= -14.1612 ZZXY= 11.1571 N-N= 4.915815577413D+02 E-N=-2.149919556684D+03 KE= 4.946867180376D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.01203 -0.00429 -0.00401 2 C(13) 0.00017 0.18942 0.06759 0.06318 3 H(1) 0.00001 0.03341 0.01192 0.01114 4 H(1) 0.00000 -0.01565 -0.00558 -0.00522 5 C(13) -0.00010 -0.10745 -0.03834 -0.03584 6 H(1) 0.00012 0.52761 0.18826 0.17599 7 C(13) 0.00065 0.72528 0.25880 0.24193 8 H(1) -0.00018 -0.79796 -0.28473 -0.26617 9 H(1) -0.00007 -0.32224 -0.11498 -0.10749 10 C(13) -0.00957 -10.75412 -3.83734 -3.58719 11 H(1) 0.00266 11.89169 4.24325 3.96664 12 C(13) 0.00464 5.21566 1.86108 1.73976 13 H(1) -0.00019 -0.87010 -0.31047 -0.29023 14 H(1) -0.00020 -0.89076 -0.31784 -0.29712 15 H(1) -0.00020 -0.89892 -0.32076 -0.29985 16 O(17) 0.00026 -0.15503 -0.05532 -0.05171 17 O(17) -0.00006 0.03354 0.01197 0.01119 18 H(1) 0.00000 -0.00566 -0.00202 -0.00189 19 O(17) 0.03985 -24.15464 -8.61898 -8.05712 20 O(17) 0.03835 -23.24967 -8.29606 -7.75526 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001855 -0.000483 -0.001372 2 Atom 0.002263 -0.000964 -0.001299 3 Atom 0.001328 -0.000706 -0.000622 4 Atom 0.001544 -0.000730 -0.000814 5 Atom 0.005206 -0.002897 -0.002310 6 Atom 0.008078 -0.004167 -0.003911 7 Atom 0.006289 -0.005590 -0.000699 8 Atom 0.001338 -0.002365 0.001027 9 Atom 0.002649 -0.002334 -0.000315 10 Atom -0.000127 -0.003407 0.003534 11 Atom -0.006675 -0.009294 0.015968 12 Atom -0.009513 0.021181 -0.011668 13 Atom 0.000642 0.003684 -0.004326 14 Atom -0.001333 0.000846 0.000487 15 Atom -0.004452 0.009007 -0.004554 16 Atom 0.002407 -0.001282 -0.001125 17 Atom 0.001725 -0.000737 -0.000988 18 Atom 0.001231 -0.000366 -0.000865 19 Atom -0.728569 0.843742 -0.115174 20 Atom -1.327347 1.638409 -0.311061 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001639 0.000184 -0.000102 2 Atom -0.001029 0.000469 -0.000145 3 Atom -0.000593 0.000741 -0.000209 4 Atom -0.000425 -0.000019 -0.000005 5 Atom -0.000205 0.001895 -0.000247 6 Atom 0.000153 -0.001656 -0.000152 7 Atom 0.000572 0.007389 -0.000098 8 Atom 0.000218 0.003463 0.000065 9 Atom -0.004139 0.005834 -0.003365 10 Atom 0.002639 0.011366 0.007283 11 Atom 0.000105 0.007188 0.004668 12 Atom -0.000624 0.003707 0.006191 13 Atom 0.007008 0.000317 0.000568 14 Atom 0.002394 0.002956 0.003581 15 Atom 0.003575 0.002564 0.007894 16 Atom 0.001213 0.001178 0.000179 17 Atom 0.000675 -0.000147 0.000029 18 Atom 0.001004 -0.000147 -0.000078 19 Atom 0.454828 -0.254206 -1.021762 20 Atom 0.816294 -0.508327 -1.934935 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0014 -0.738 -0.263 -0.246 0.0067 0.1245 0.9922 1 H(1) Bbb -0.0013 -0.708 -0.253 -0.236 0.4602 0.8805 -0.1136 Bcc 0.0027 1.446 0.516 0.482 0.8878 -0.4573 0.0514 Baa -0.0014 -0.183 -0.065 -0.061 -0.0978 0.1068 0.9895 2 C(13) Bbb -0.0013 -0.170 -0.060 -0.057 0.2884 0.9546 -0.0746 Bcc 0.0026 0.352 0.126 0.117 0.9525 -0.2781 0.1242 Baa -0.0009 -0.468 -0.167 -0.156 -0.1011 0.6075 0.7879 3 H(1) Bbb -0.0009 -0.460 -0.164 -0.153 0.3845 0.7542 -0.5323 Bcc 0.0017 0.928 0.331 0.310 0.9176 -0.2491 0.3098 Baa -0.0008 -0.437 -0.156 -0.146 0.1045 0.5429 0.8333 4 H(1) Bbb -0.0008 -0.428 -0.153 -0.143 0.1441 0.8208 -0.5528 Bcc 0.0016 0.865 0.309 0.289 0.9840 -0.1778 -0.0075 Baa -0.0030 -0.408 -0.145 -0.136 -0.1083 0.8214 0.5600 5 C(13) Bbb -0.0026 -0.353 -0.126 -0.118 -0.2073 -0.5696 0.7954 Bcc 0.0057 0.760 0.271 0.254 0.9723 -0.0300 0.2320 Baa -0.0043 -2.286 -0.816 -0.762 0.0785 0.7512 0.6554 6 H(1) Bbb -0.0040 -2.145 -0.766 -0.716 0.1101 -0.6599 0.7432 Bcc 0.0083 4.431 1.581 1.478 0.9908 0.0138 -0.1345 Baa -0.0059 -0.791 -0.282 -0.264 -0.3394 0.7981 0.4978 7 C(13) Bbb -0.0051 -0.682 -0.244 -0.228 -0.4135 -0.6019 0.6831 Bcc 0.0110 1.473 0.526 0.491 0.8449 0.0260 0.5343 Baa -0.0024 -1.302 -0.464 -0.434 -0.3991 0.8330 0.3831 8 H(1) Bbb -0.0022 -1.182 -0.422 -0.394 -0.5641 -0.5525 0.6136 Bcc 0.0047 2.484 0.886 0.828 0.7228 0.0288 0.6905 Baa -0.0049 -2.621 -0.935 -0.874 -0.3813 0.4454 0.8101 9 H(1) Bbb -0.0047 -2.488 -0.888 -0.830 0.5818 0.7966 -0.1641 Bcc 0.0096 5.109 1.823 1.704 0.7184 -0.4087 0.5629 Baa -0.0111 -1.494 -0.533 -0.498 -0.5944 -0.4347 0.6765 10 C(13) Bbb -0.0048 -0.649 -0.232 -0.217 -0.5598 0.8277 0.0400 Bcc 0.0160 2.143 0.765 0.715 0.5773 0.3550 0.7353 Baa -0.0107 -5.727 -2.044 -1.910 0.4587 0.8461 -0.2714 11 H(1) Bbb -0.0080 -4.295 -1.532 -1.433 0.8470 -0.5087 -0.1546 Bcc 0.0188 10.022 3.576 3.343 0.2689 0.1589 0.9500 Baa -0.0153 -2.047 -0.730 -0.683 -0.5476 -0.1493 0.8233 12 C(13) Bbb -0.0071 -0.946 -0.338 -0.316 0.8367 -0.0996 0.5385 Bcc 0.0223 2.994 1.068 0.999 0.0016 0.9838 0.1794 Baa -0.0050 -2.681 -0.957 -0.894 0.7637 -0.6250 0.1614 13 H(1) Bbb -0.0043 -2.315 -0.826 -0.772 -0.1548 0.0654 0.9858 Bcc 0.0094 4.996 1.783 1.667 0.6267 0.7779 0.0468 Baa -0.0035 -1.891 -0.675 -0.631 0.7348 0.1405 -0.6636 14 H(1) Bbb -0.0026 -1.394 -0.497 -0.465 -0.5067 0.7641 -0.3993 Bcc 0.0062 3.286 1.172 1.096 0.4509 0.6297 0.6326 Baa -0.0084 -4.486 -1.601 -1.496 -0.2628 -0.3531 0.8979 15 H(1) Bbb -0.0053 -2.804 -1.000 -0.935 0.9365 -0.3174 0.1493 Bcc 0.0137 7.290 2.601 2.432 0.2323 0.8801 0.4140 Baa -0.0017 0.126 0.045 0.042 -0.3692 0.7973 0.4774 16 O(17) Bbb -0.0014 0.099 0.035 0.033 -0.0872 -0.5412 0.8364 Bcc 0.0031 -0.224 -0.080 -0.075 0.9252 0.2671 0.2694 Baa -0.0010 0.074 0.027 0.025 0.1576 -0.4521 0.8780 17 O(17) Bbb -0.0009 0.063 0.023 0.021 -0.1956 0.8571 0.4765 Bcc 0.0019 -0.138 -0.049 -0.046 0.9679 0.2468 -0.0466 Baa -0.0009 -0.468 -0.167 -0.156 -0.0468 0.2399 0.9697 18 H(1) Bbb -0.0008 -0.453 -0.161 -0.151 -0.4359 0.8685 -0.2359 Bcc 0.0017 0.921 0.329 0.307 0.8988 0.4337 -0.0639 Baa -0.8536 61.763 22.039 20.602 0.9295 -0.3380 -0.1477 19 O(17) Bbb -0.7552 54.645 19.499 18.228 0.2981 0.4523 0.8406 Bcc 1.6087 -116.408 -41.537 -38.830 0.2173 0.8253 -0.5212 Baa -1.5396 111.402 39.751 37.160 0.9691 -0.1164 0.2176 20 O(17) Bbb -1.5023 108.708 38.790 36.261 -0.1213 0.5433 0.8307 Bcc 3.0419 -220.110 -78.541 -73.421 0.2149 0.8314 -0.5124 --------------------------------------------------------------------------------- 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 0.001275718 0.003677251 0.001328222 2 6 -0.000866979 0.000409131 0.000147317 3 1 -0.001683560 0.000954136 -0.003386191 4 1 -0.003243752 -0.000472264 0.002115632 5 6 0.001905689 0.004619210 0.002479986 6 1 0.000792033 -0.000479394 0.002988575 7 6 -0.000055523 0.000013704 -0.000837387 8 1 -0.000983412 -0.000663205 -0.003632275 9 1 0.000745902 0.003808767 -0.000549832 10 6 -0.001846968 -0.001772580 -0.005357735 11 1 0.002596396 0.000958129 -0.002065119 12 6 0.000417500 -0.001085527 0.000447422 13 1 -0.001725239 -0.001591922 0.002506284 14 1 -0.001158962 -0.002253069 -0.003117708 15 1 0.003350070 -0.001813907 0.000757856 16 8 0.007707652 -0.003277201 -0.013064238 17 8 -0.015979747 0.005998907 0.008103792 18 1 0.003769413 -0.010718646 0.003654201 19 8 -0.015716063 0.006544478 0.003590936 20 8 0.020699833 -0.002855998 0.003890262 ------------------------------------------------------------------- Cartesian Forces: Max 0.020699833 RMS 0.005332912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021200346 RMS 0.003931229 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00269 0.00370 0.00417 0.00476 0.00512 Eigenvalues --- 0.00607 0.01132 0.03115 0.03672 0.04152 Eigenvalues --- 0.04721 0.04768 0.04998 0.05636 0.05638 Eigenvalues --- 0.05697 0.05810 0.07500 0.08139 0.09033 Eigenvalues --- 0.12700 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16337 0.17458 Eigenvalues --- 0.19406 0.19439 0.22005 0.25000 0.25000 Eigenvalues --- 0.28737 0.29431 0.29759 0.30184 0.33910 Eigenvalues --- 0.33919 0.34057 0.34067 0.34078 0.34199 Eigenvalues --- 0.34240 0.34341 0.34348 0.34406 0.34423 Eigenvalues --- 0.37072 0.39264 0.52506 0.61440 RFO step: Lambda=-3.80360011D-03 EMin= 2.69150767D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04927371 RMS(Int)= 0.00088950 Iteration 2 RMS(Cart)= 0.00098294 RMS(Int)= 0.00002269 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00002269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07198 -0.00408 0.00000 -0.01184 -0.01184 2.06014 R2 2.07233 -0.00385 0.00000 -0.01119 -0.01119 2.06115 R3 2.06622 -0.00388 0.00000 -0.01115 -0.01115 2.05507 R4 2.88446 -0.00641 0.00000 -0.02126 -0.02126 2.86320 R5 2.07468 -0.00311 0.00000 -0.00906 -0.00906 2.06562 R6 2.90556 -0.00749 0.00000 -0.02571 -0.02571 2.87985 R7 2.72565 -0.00918 0.00000 -0.02315 -0.02315 2.70251 R8 2.07482 -0.00379 0.00000 -0.01104 -0.01104 2.06378 R9 2.07217 -0.00391 0.00000 -0.01134 -0.01134 2.06083 R10 2.89112 -0.00765 0.00000 -0.02565 -0.02565 2.86546 R11 2.06927 -0.00342 0.00000 -0.00986 -0.00986 2.05941 R12 2.87598 -0.00672 0.00000 -0.02198 -0.02198 2.85400 R13 2.80059 -0.00957 0.00000 -0.02755 -0.02755 2.77304 R14 2.06650 -0.00333 0.00000 -0.00957 -0.00957 2.05693 R15 2.06996 -0.00397 0.00000 -0.01148 -0.01148 2.05847 R16 2.06746 -0.00386 0.00000 -0.01110 -0.01110 2.05636 R17 2.75738 -0.01758 0.00000 -0.04693 -0.04693 2.71045 R18 1.84118 -0.01192 0.00000 -0.02254 -0.02254 1.81864 R19 2.49818 -0.02120 0.00000 -0.03429 -0.03429 2.46389 A1 1.89668 0.00053 0.00000 0.00246 0.00245 1.89913 A2 1.89080 0.00046 0.00000 0.00314 0.00314 1.89394 A3 1.92226 -0.00054 0.00000 -0.00352 -0.00353 1.91874 A4 1.89487 0.00057 0.00000 0.00393 0.00393 1.89880 A5 1.93120 -0.00068 0.00000 -0.00430 -0.00431 1.92689 A6 1.92714 -0.00030 0.00000 -0.00139 -0.00140 1.92575 A7 1.92083 0.00026 0.00000 0.00324 0.00323 1.92405 A8 1.96119 -0.00052 0.00000 -0.00382 -0.00382 1.95737 A9 1.93863 0.00050 0.00000 0.00312 0.00311 1.94174 A10 1.93235 -0.00002 0.00000 -0.00254 -0.00254 1.92982 A11 1.88671 0.00000 0.00000 0.00269 0.00267 1.88938 A12 1.82080 -0.00024 0.00000 -0.00274 -0.00273 1.81806 A13 1.89320 0.00061 0.00000 -0.00291 -0.00300 1.89020 A14 1.88771 0.00114 0.00000 0.00764 0.00769 1.89540 A15 2.04295 -0.00335 0.00000 -0.01704 -0.01708 2.02586 A16 1.85846 -0.00027 0.00000 0.00644 0.00642 1.86488 A17 1.89115 0.00103 0.00000 0.00066 0.00054 1.89169 A18 1.88219 0.00106 0.00000 0.00735 0.00738 1.88957 A19 1.90724 0.00066 0.00000 0.00474 0.00476 1.91200 A20 2.04669 -0.00217 0.00000 -0.01437 -0.01438 2.03231 A21 1.83494 0.00068 0.00000 -0.00017 -0.00024 1.83470 A22 1.92447 0.00077 0.00000 0.00588 0.00590 1.93037 A23 1.83121 -0.00006 0.00000 0.00747 0.00746 1.83867 A24 1.90532 0.00031 0.00000 -0.00159 -0.00165 1.90367 A25 1.94368 -0.00101 0.00000 -0.00676 -0.00677 1.93691 A26 1.91627 -0.00056 0.00000 -0.00366 -0.00367 1.91261 A27 1.91510 -0.00029 0.00000 -0.00099 -0.00099 1.91411 A28 1.88608 0.00062 0.00000 0.00226 0.00224 1.88832 A29 1.90322 0.00072 0.00000 0.00480 0.00480 1.90802 A30 1.89873 0.00058 0.00000 0.00470 0.00470 1.90343 A31 1.87801 -0.00208 0.00000 -0.00819 -0.00819 1.86982 A32 1.74660 -0.00074 0.00000 -0.00449 -0.00449 1.74211 A33 1.95745 -0.00375 0.00000 -0.01478 -0.01478 1.94267 D1 -0.99268 0.00016 0.00000 0.00058 0.00059 -0.99208 D2 1.16941 -0.00004 0.00000 -0.00305 -0.00305 1.16637 D3 -3.08147 -0.00034 0.00000 -0.00688 -0.00688 -3.08834 D4 -3.09007 0.00028 0.00000 0.00257 0.00257 -3.08750 D5 -0.92798 0.00008 0.00000 -0.00106 -0.00107 -0.92904 D6 1.10433 -0.00022 0.00000 -0.00489 -0.00490 1.09943 D7 1.09481 0.00021 0.00000 0.00136 0.00137 1.09618 D8 -3.02628 0.00001 0.00000 -0.00227 -0.00227 -3.02856 D9 -0.99398 -0.00029 0.00000 -0.00610 -0.00611 -1.00008 D10 1.40176 0.00041 0.00000 0.00022 0.00020 1.40196 D11 -0.60729 -0.00019 0.00000 -0.00983 -0.00983 -0.61713 D12 -2.73615 -0.00015 0.00000 -0.01371 -0.01368 -2.74983 D13 -2.72576 0.00036 0.00000 -0.00022 -0.00025 -2.72600 D14 1.54837 -0.00023 0.00000 -0.01027 -0.01027 1.53810 D15 -0.58048 -0.00019 0.00000 -0.01416 -0.01412 -0.59461 D16 -0.70004 0.00023 0.00000 0.00022 0.00020 -0.69985 D17 -2.70910 -0.00037 0.00000 -0.00982 -0.00983 -2.71893 D18 1.44523 -0.00033 0.00000 -0.01371 -0.01368 1.43155 D19 1.15023 0.00063 0.00000 0.02080 0.02081 1.17104 D20 -0.95878 0.00000 0.00000 0.01317 0.01316 -0.94562 D21 -3.01610 0.00013 0.00000 0.01623 0.01623 -2.99987 D22 3.11108 0.00063 0.00000 0.02969 0.02968 3.14076 D23 -0.96647 0.00053 0.00000 0.03043 0.03040 -0.93607 D24 1.15356 0.00008 0.00000 0.01916 0.01915 1.17271 D25 -1.02578 -0.00014 0.00000 0.01396 0.01396 -1.01182 D26 1.17985 -0.00025 0.00000 0.01469 0.01468 1.19453 D27 -2.98331 -0.00069 0.00000 0.00343 0.00344 -2.97987 D28 0.97936 0.00061 0.00000 0.02561 0.02562 1.00498 D29 -3.09819 0.00051 0.00000 0.02634 0.02634 -3.07185 D30 -0.97817 0.00006 0.00000 0.01508 0.01510 -0.96307 D31 1.03056 -0.00014 0.00000 -0.00371 -0.00368 1.02688 D32 -1.05769 0.00010 0.00000 0.00017 0.00018 -1.05751 D33 3.13950 -0.00008 0.00000 -0.00274 -0.00272 3.13677 D34 -3.05548 -0.00032 0.00000 -0.00367 -0.00367 -3.05915 D35 1.13946 -0.00008 0.00000 0.00020 0.00019 1.13965 D36 -0.94654 -0.00026 0.00000 -0.00271 -0.00271 -0.94925 D37 -1.05245 0.00021 0.00000 0.00765 0.00765 -1.04480 D38 -3.14069 0.00045 0.00000 0.01153 0.01151 -3.12919 D39 1.05649 0.00027 0.00000 0.00862 0.00861 1.06510 D40 2.82440 0.00120 0.00000 0.02895 0.02897 2.85337 D41 0.81354 0.00020 0.00000 0.02055 0.02055 0.83409 D42 -1.24891 -0.00081 0.00000 0.01045 0.01044 -1.23847 D43 2.09290 -0.00082 0.00000 -0.09234 -0.09234 2.00056 Item Value Threshold Converged? Maximum Force 0.021200 0.000450 NO RMS Force 0.003931 0.000300 NO Maximum Displacement 0.258786 0.001800 NO RMS Displacement 0.049086 0.001200 NO Predicted change in Energy=-1.951198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.605061 -2.527338 -0.399727 2 6 0 2.063705 -1.606032 -0.040103 3 1 0 2.420170 -1.764872 0.978405 4 1 0 2.914062 -1.372335 -0.676445 5 6 0 1.053218 -0.477637 -0.076112 6 1 0 0.657017 -0.356951 -1.087686 7 6 0 -0.079719 -0.688881 0.921015 8 1 0 0.272194 -0.385280 1.909286 9 1 0 -0.298966 -1.755664 0.977482 10 6 0 -1.372429 0.047038 0.626731 11 1 0 -2.105152 -0.179017 1.401110 12 6 0 -1.264284 1.538709 0.416627 13 1 0 -0.596275 1.768151 -0.411567 14 1 0 -0.864346 2.006020 1.315649 15 1 0 -2.249477 1.951838 0.209630 16 8 0 1.645112 0.761253 0.323904 17 8 0 2.597699 1.120148 -0.686546 18 1 0 2.183213 1.919510 -1.026259 19 8 0 -1.895878 -0.572722 -0.596071 20 8 0 -3.155046 -0.283746 -0.772055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090178 0.000000 3 H 1.773416 1.090713 0.000000 4 H 1.767508 1.087498 1.771028 0.000000 5 C 2.147215 1.515143 2.153494 2.150261 0.000000 6 H 2.466303 2.153231 3.059359 2.508859 1.093079 7 C 2.821837 2.521741 2.722221 3.461460 1.523952 8 H 3.420013 2.915453 2.717280 3.826192 2.135493 9 H 2.473359 2.576835 2.719151 3.634001 2.138180 10 C 4.067736 3.870959 4.217878 4.699669 2.579348 11 H 4.745873 4.636037 4.813746 5.561722 3.499523 12 C 5.043046 4.601468 4.980405 5.208412 3.111150 13 H 4.826722 4.312609 4.849042 4.717550 2.806585 14 H 5.439836 4.843394 5.012125 5.445923 3.432579 15 H 5.940690 5.596816 6.017520 6.204626 4.109963 16 O 3.367502 2.431411 2.722203 2.676402 1.430104 17 O 3.791009 2.852210 3.335703 2.512501 2.304554 18 H 4.527831 3.662818 4.201130 3.390096 2.815312 19 O 4.014430 4.129785 4.746415 4.876613 2.996091 20 O 5.275505 5.433191 6.028339 6.166704 4.269827 6 7 8 9 10 6 H 0.000000 7 C 2.165141 0.000000 8 H 3.021711 1.092107 0.000000 9 H 2.671183 1.090542 1.752836 0.000000 10 C 2.687208 1.516338 2.129938 2.127224 0.000000 11 H 3.722277 2.143090 2.439788 2.434663 1.089792 12 C 3.089965 2.572890 2.879329 3.478403 1.510273 13 H 2.558112 2.842466 3.282966 3.799358 2.154695 14 H 3.697863 2.834408 2.713382 3.818936 2.137842 15 H 3.932079 3.491034 3.835333 4.259068 2.138095 16 O 2.054092 2.331195 2.390163 3.246763 3.115664 17 O 2.471636 3.609073 3.796397 4.407942 4.317196 18 H 2.741409 3.964397 4.193027 4.866527 4.345241 19 O 2.608738 2.369277 3.318507 2.534866 1.467428 20 O 3.825809 3.533873 4.352687 3.658499 2.289922 11 12 13 14 15 11 H 0.000000 12 C 2.151012 0.000000 13 H 3.058427 1.088478 0.000000 14 H 2.514217 1.089298 1.764006 0.000000 15 H 2.445608 1.088177 1.775586 1.773359 0.000000 16 O 4.013597 3.012909 2.564874 2.971596 4.074111 17 O 5.306878 4.038204 3.270626 4.096255 4.998996 18 H 5.355933 3.756616 2.850669 3.844429 4.601871 19 O 2.046346 2.425409 2.683784 3.371741 2.673498 20 O 2.415760 2.882584 3.299628 3.853420 2.604150 16 17 18 19 20 16 O 0.000000 17 O 1.434307 0.000000 18 H 1.858508 0.962383 0.000000 19 O 3.894156 4.802731 4.799507 0.000000 20 O 5.033356 5.922188 5.780655 1.303834 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.607453 -2.524870 -0.448709 2 6 0 2.067167 -1.607688 -0.080027 3 1 0 2.430275 -1.779267 0.934057 4 1 0 2.913175 -1.364561 -0.718628 5 6 0 1.055008 -0.480315 -0.094971 6 1 0 0.652258 -0.347031 -1.102369 7 6 0 -0.071320 -0.706073 0.906451 8 1 0 0.286445 -0.414864 1.896350 9 1 0 -0.288821 -1.773801 0.950414 10 6 0 -1.366822 0.031826 0.629933 11 1 0 -2.094336 -0.205291 1.405914 12 6 0 -1.261944 1.526252 0.438580 13 1 0 -0.599488 1.767367 -0.390757 14 1 0 -0.856932 1.982383 1.341065 15 1 0 -2.248963 1.940678 0.243198 16 8 0 1.647814 0.754083 0.317389 17 8 0 2.593521 1.127404 -0.694296 18 1 0 2.175857 1.930542 -1.020955 19 8 0 -1.897193 -0.572701 -0.597503 20 8 0 -3.157824 -0.283198 -0.761762 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7106409 0.8998392 0.7886948 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 497.9486070465 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 497.9365759748 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.22D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.009263 -0.001909 -0.000916 Ang= -1.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864049046 A.U. after 17 cycles NFock= 17 Conv=0.53D-08 -V/T= 2.0057 = 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 0.000165951 -0.000045603 0.000042676 2 6 0.000325184 -0.000228027 -0.000685216 3 1 -0.000049960 -0.000001679 -0.000005757 4 1 0.000167841 -0.000312542 0.000013888 5 6 -0.000181026 0.001784522 0.003356597 6 1 -0.000045038 -0.000170774 -0.000455491 7 6 -0.000141039 -0.000760345 0.000963661 8 1 0.000238389 -0.000406183 0.000058534 9 1 -0.000054301 0.000114997 0.000118384 10 6 0.000325731 -0.002123728 -0.002767273 11 1 -0.000175299 0.000214088 0.000043554 12 6 -0.000646001 0.001114769 0.000616625 13 1 -0.000504077 0.000194296 0.000111354 14 1 0.000091289 0.000181259 -0.000319023 15 1 0.000153034 0.000203364 -0.000008370 16 8 0.004935485 -0.002806398 -0.005049449 17 8 -0.004317280 0.002263182 0.004208498 18 1 0.001810285 -0.000028142 -0.001492464 19 8 -0.005426334 0.002486564 0.002456227 20 8 0.003327164 -0.001673621 -0.001206955 ------------------------------------------------------------------- Cartesian Forces: Max 0.005426334 RMS 0.001797662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005435272 RMS 0.001167857 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.86D-03 DEPred=-1.95D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 5.0454D-01 4.8529D-01 Trust test= 9.56D-01 RLast= 1.62D-01 DXMaxT set to 4.85D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00271 0.00370 0.00417 0.00476 0.00516 Eigenvalues --- 0.00606 0.01130 0.03229 0.03758 0.04165 Eigenvalues --- 0.04761 0.04914 0.05034 0.05669 0.05692 Eigenvalues --- 0.05727 0.05837 0.07497 0.08037 0.08856 Eigenvalues --- 0.12559 0.15717 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16135 0.16302 0.17257 Eigenvalues --- 0.19389 0.19449 0.22265 0.24085 0.25062 Eigenvalues --- 0.28943 0.29491 0.29995 0.31151 0.33889 Eigenvalues --- 0.33926 0.34060 0.34073 0.34118 0.34214 Eigenvalues --- 0.34237 0.34343 0.34397 0.34407 0.35492 Eigenvalues --- 0.37122 0.40005 0.52459 0.58551 RFO step: Lambda=-7.27548292D-04 EMin= 2.71114090D-03 Quartic linear search produced a step of -0.03684. Iteration 1 RMS(Cart)= 0.05128866 RMS(Int)= 0.00074290 Iteration 2 RMS(Cart)= 0.00118068 RMS(Int)= 0.00001373 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00001372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06014 -0.00005 0.00044 -0.00280 -0.00236 2.05778 R2 2.06115 -0.00002 0.00041 -0.00258 -0.00217 2.05898 R3 2.05507 0.00006 0.00041 -0.00236 -0.00194 2.05313 R4 2.86320 0.00083 0.00078 -0.00212 -0.00133 2.86187 R5 2.06562 0.00042 0.00033 -0.00086 -0.00052 2.06510 R6 2.87985 0.00220 0.00095 0.00153 0.00248 2.88233 R7 2.70251 -0.00014 0.00085 -0.00556 -0.00471 2.69780 R8 2.06378 0.00002 0.00041 -0.00244 -0.00203 2.06175 R9 2.06083 -0.00010 0.00042 -0.00282 -0.00241 2.05842 R10 2.86546 0.00293 0.00095 0.00378 0.00472 2.87019 R11 2.05941 0.00010 0.00036 -0.00193 -0.00157 2.05784 R12 2.85400 0.00155 0.00081 -0.00002 0.00079 2.85479 R13 2.77304 -0.00063 0.00102 -0.00798 -0.00696 2.76607 R14 2.05693 -0.00035 0.00035 -0.00314 -0.00279 2.05414 R15 2.05847 -0.00015 0.00042 -0.00301 -0.00259 2.05588 R16 2.05636 -0.00006 0.00041 -0.00267 -0.00226 2.05410 R17 2.71045 -0.00302 0.00173 -0.01839 -0.01666 2.69379 R18 1.81864 -0.00028 0.00083 -0.00558 -0.00475 1.81390 R19 2.46389 -0.00342 0.00126 -0.01306 -0.01180 2.45209 A1 1.89913 -0.00008 -0.00009 -0.00059 -0.00068 1.89844 A2 1.89394 -0.00028 -0.00012 -0.00055 -0.00066 1.89327 A3 1.91874 0.00017 0.00013 0.00009 0.00021 1.91895 A4 1.89880 -0.00014 -0.00014 0.00026 0.00012 1.89891 A5 1.92689 -0.00017 0.00016 -0.00222 -0.00206 1.92483 A6 1.92575 0.00050 0.00005 0.00299 0.00304 1.92879 A7 1.92405 0.00003 -0.00012 -0.00559 -0.00573 1.91833 A8 1.95737 -0.00028 0.00014 -0.00126 -0.00113 1.95624 A9 1.94174 -0.00091 -0.00011 -0.00252 -0.00265 1.93909 A10 1.92982 -0.00027 0.00009 -0.00338 -0.00331 1.92650 A11 1.88938 -0.00002 -0.00010 0.00172 0.00161 1.89100 A12 1.81806 0.00151 0.00010 0.01197 0.01207 1.83014 A13 1.89020 -0.00101 0.00011 -0.00260 -0.00254 1.88766 A14 1.89540 -0.00053 -0.00028 -0.00225 -0.00252 1.89288 A15 2.02586 0.00249 0.00063 0.00849 0.00911 2.03497 A16 1.86488 0.00023 -0.00024 -0.00295 -0.00318 1.86170 A17 1.89169 -0.00015 -0.00002 0.00518 0.00515 1.89684 A18 1.88957 -0.00117 -0.00027 -0.00671 -0.00697 1.88261 A19 1.91200 -0.00048 -0.00018 -0.00468 -0.00484 1.90715 A20 2.03231 0.00109 0.00053 0.00533 0.00582 2.03812 A21 1.83470 0.00023 0.00001 0.00700 0.00697 1.84167 A22 1.93037 -0.00055 -0.00022 -0.00701 -0.00721 1.92315 A23 1.83867 -0.00010 -0.00027 -0.00382 -0.00408 1.83459 A24 1.90367 -0.00025 0.00006 0.00315 0.00314 1.90681 A25 1.93691 0.00027 0.00025 -0.00018 0.00007 1.93699 A26 1.91261 0.00036 0.00014 0.00184 0.00197 1.91458 A27 1.91411 0.00020 0.00004 0.00074 0.00078 1.91489 A28 1.88832 -0.00026 -0.00008 -0.00060 -0.00068 1.88764 A29 1.90802 -0.00036 -0.00018 -0.00202 -0.00219 1.90582 A30 1.90343 -0.00023 -0.00017 0.00019 0.00001 1.90344 A31 1.86982 0.00544 0.00030 0.01900 0.01931 1.88913 A32 1.74211 0.00423 0.00017 0.02432 0.02448 1.76659 A33 1.94267 0.00468 0.00054 0.01462 0.01516 1.95783 D1 -0.99208 -0.00008 -0.00002 -0.00027 -0.00029 -0.99238 D2 1.16637 -0.00061 0.00011 -0.00965 -0.00953 1.15684 D3 -3.08834 0.00052 0.00025 0.00292 0.00316 -3.08518 D4 -3.08750 0.00002 -0.00009 0.00182 0.00172 -3.08577 D5 -0.92904 -0.00051 0.00004 -0.00756 -0.00752 -0.93656 D6 1.09943 0.00062 0.00018 0.00501 0.00518 1.10461 D7 1.09618 -0.00002 -0.00005 0.00099 0.00094 1.09711 D8 -3.02856 -0.00055 0.00008 -0.00839 -0.00830 -3.03686 D9 -1.00008 0.00059 0.00022 0.00418 0.00439 -0.99569 D10 1.40196 -0.00019 -0.00001 0.05833 0.05833 1.46029 D11 -0.61713 0.00035 0.00036 0.06438 0.06475 -0.55238 D12 -2.74983 0.00055 0.00050 0.06902 0.06952 -2.68031 D13 -2.72600 -0.00055 0.00001 0.04768 0.04770 -2.67830 D14 1.53810 -0.00001 0.00038 0.05374 0.05412 1.59222 D15 -0.59461 0.00019 0.00052 0.05837 0.05889 -0.53572 D16 -0.69985 0.00011 -0.00001 0.05460 0.05459 -0.64526 D17 -2.71893 0.00066 0.00036 0.06066 0.06101 -2.65792 D18 1.43155 0.00086 0.00050 0.06529 0.06578 1.49733 D19 1.17104 -0.00011 -0.00077 0.00881 0.00804 1.17908 D20 -0.94562 0.00043 -0.00048 0.01619 0.01572 -0.92990 D21 -2.99987 0.00000 -0.00060 0.01323 0.01262 -2.98724 D22 3.14076 0.00006 -0.00109 0.02488 0.02377 -3.11866 D23 -0.93607 -0.00024 -0.00112 0.01541 0.01425 -0.92182 D24 1.17271 0.00028 -0.00071 0.02785 0.02715 1.19986 D25 -1.01182 0.00036 -0.00051 0.03147 0.03097 -0.98085 D26 1.19453 0.00006 -0.00054 0.02199 0.02146 1.21599 D27 -2.97987 0.00057 -0.00013 0.03444 0.03435 -2.94552 D28 1.00498 -0.00006 -0.00094 0.02718 0.02624 1.03122 D29 -3.07185 -0.00036 -0.00097 0.01771 0.01672 -3.05513 D30 -0.96307 0.00015 -0.00056 0.03016 0.02962 -0.93345 D31 1.02688 0.00054 0.00014 0.02741 0.02755 1.05443 D32 -1.05751 0.00047 -0.00001 0.02708 0.02708 -1.03043 D33 3.13677 0.00039 0.00010 0.02526 0.02537 -3.12105 D34 -3.05915 0.00029 0.00014 0.01909 0.01922 -3.03993 D35 1.13965 0.00021 -0.00001 0.01876 0.01875 1.15840 D36 -0.94925 0.00014 0.00010 0.01694 0.01704 -0.93221 D37 -1.04480 -0.00030 -0.00028 0.01237 0.01208 -1.03272 D38 -3.12919 -0.00037 -0.00042 0.01204 0.01161 -3.11758 D39 1.06510 -0.00044 -0.00032 0.01022 0.00990 1.07500 D40 2.85337 -0.00049 -0.00107 0.01453 0.01345 2.86682 D41 0.83409 -0.00001 -0.00076 0.01840 0.01764 0.85173 D42 -1.23847 0.00082 -0.00038 0.02710 0.02673 -1.21174 D43 2.00056 -0.00018 0.00340 -0.05537 -0.05197 1.94860 Item Value Threshold Converged? Maximum Force 0.005435 0.000450 NO RMS Force 0.001168 0.000300 NO Maximum Displacement 0.136910 0.001800 NO RMS Displacement 0.051351 0.001200 NO Predicted change in Energy=-3.824106D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.550032 -2.508993 -0.452158 2 6 0 2.042547 -1.616283 -0.069714 3 1 0 2.399457 -1.817963 0.939788 4 1 0 2.895657 -1.394795 -0.704979 5 6 0 1.071562 -0.454118 -0.060912 6 1 0 0.674257 -0.293450 -1.066175 7 6 0 -0.066396 -0.665118 0.932549 8 1 0 0.281169 -0.353699 1.918737 9 1 0 -0.274221 -1.732421 0.997191 10 6 0 -1.373635 0.046666 0.630297 11 1 0 -2.090264 -0.166313 1.422083 12 6 0 -1.296821 1.535019 0.383131 13 1 0 -0.663059 1.755344 -0.472076 14 1 0 -0.874118 2.030142 1.254773 15 1 0 -2.293512 1.928251 0.200088 16 8 0 1.712440 0.747869 0.366388 17 8 0 2.658993 1.127191 -0.629694 18 1 0 2.255663 1.926484 -0.975830 19 8 0 -1.912703 -0.613059 -0.559960 20 8 0 -3.167170 -0.338563 -0.746259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088929 0.000000 3 H 1.771034 1.089566 0.000000 4 H 1.765237 1.086469 1.769334 0.000000 5 C 2.145814 1.514436 2.150530 2.151050 0.000000 6 H 2.460209 2.148264 3.053579 2.505602 1.092804 7 C 2.816048 2.521287 2.722046 3.462323 1.525265 8 H 3.446222 2.941174 2.754914 3.847507 2.133967 9 H 2.455927 2.553270 2.675662 3.613793 2.136533 10 C 4.031244 3.863381 4.220054 4.699748 2.589893 11 H 4.717275 4.626877 4.808134 5.558144 3.504176 12 C 5.015607 4.613800 5.021437 5.229213 3.124592 13 H 4.804450 4.341667 4.913338 4.758370 2.838959 14 H 5.421611 4.853619 5.061958 5.457291 3.418808 15 H 5.906555 5.606953 6.050226 6.228102 4.131286 16 O 3.362074 2.426596 2.717402 2.671861 1.427614 17 O 3.805673 2.867095 3.347322 2.534185 2.311707 18 H 4.521682 3.663014 4.208462 3.393207 2.811839 19 O 3.949268 4.109842 4.721839 4.873650 3.029876 20 O 5.200890 5.406610 6.001560 6.154283 4.295335 6 7 8 9 10 6 H 0.000000 7 C 2.163701 0.000000 8 H 3.011287 1.091031 0.000000 9 H 2.688443 1.089269 1.748879 0.000000 10 C 2.680963 1.518837 2.135122 2.123317 0.000000 11 H 3.721582 2.141142 2.430118 2.435413 1.088963 12 C 3.054331 2.580001 2.900930 3.478354 1.510691 13 H 2.517723 2.861400 3.324998 3.804529 2.154002 14 H 3.630888 2.832079 2.730977 3.818783 2.138614 15 H 3.917529 3.496013 3.845781 4.255987 2.138134 16 O 2.052902 2.341223 2.381549 3.239841 3.175720 17 O 2.479498 3.616727 3.787028 4.407707 4.360872 18 H 2.727108 3.968661 4.180476 4.866283 4.391488 19 O 2.655328 2.374688 3.320283 2.522363 1.463742 20 O 3.854990 3.541163 4.358150 3.653986 2.293485 11 12 13 14 15 11 H 0.000000 12 C 2.145578 0.000000 13 H 3.052460 1.087003 0.000000 14 H 2.516231 1.087926 1.761268 0.000000 15 H 2.433471 1.086982 1.772026 1.771277 0.000000 16 O 4.051022 3.110552 2.713121 3.020552 4.179547 17 O 5.332765 4.103730 3.384590 4.104803 5.085031 18 H 5.386731 3.823632 2.966816 3.844719 4.698700 19 O 2.039511 2.425484 2.679303 3.370226 2.679728 20 O 2.427160 2.878201 3.275697 3.856551 2.607163 16 17 18 19 20 16 O 0.000000 17 O 1.425492 0.000000 18 H 1.867023 0.959872 0.000000 19 O 3.981445 4.892211 4.898724 0.000000 20 O 5.121417 6.008843 5.881348 1.297591 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.506089 -2.531000 -0.463611 2 6 0 2.013609 -1.642075 -0.092125 3 1 0 2.375817 -1.840683 0.916099 4 1 0 2.864525 -1.437100 -0.735818 5 6 0 1.058451 -0.466857 -0.084865 6 1 0 0.655335 -0.308676 -1.088207 7 6 0 -0.074280 -0.654701 0.919162 8 1 0 0.285303 -0.340329 1.900090 9 1 0 -0.295925 -1.718560 0.993873 10 6 0 -1.374193 0.072311 0.621596 11 1 0 -2.087281 -0.124780 1.420658 12 6 0 -1.279333 1.557517 0.362076 13 1 0 -0.649508 1.762579 -0.499810 14 1 0 -0.843064 2.053663 1.226421 15 1 0 -2.272072 1.962747 0.183783 16 8 0 1.718834 0.729652 0.327862 17 8 0 2.662427 1.088365 -0.678610 18 1 0 2.267140 1.890315 -1.027867 19 8 0 -1.931570 -0.589327 -0.559128 20 8 0 -3.183676 -0.299359 -0.737708 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7364616 0.8839872 0.7733951 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 496.6180700145 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 496.6060683977 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.25D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.010969 -0.000096 0.005970 Ang= 1.43 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) = -497.864266877 A.U. after 16 cycles NFock= 16 Conv=0.33D-08 -V/T= 2.0057 = 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 -0.000212888 -0.000748203 -0.000256388 2 6 0.000214263 -0.000414091 -0.000362777 3 1 0.000358720 -0.000234543 0.000711589 4 1 0.000685478 0.000129693 -0.000402810 5 6 -0.000059196 0.000091023 -0.000188213 6 1 -0.000266505 0.000209843 -0.000948442 7 6 -0.000251530 0.000264887 -0.000342808 8 1 -0.000169133 0.000281768 0.000635240 9 1 -0.000119278 -0.000728439 0.000228217 10 6 -0.000272919 -0.000466269 0.000127009 11 1 -0.000441701 -0.000069500 0.000985501 12 6 0.000483687 0.000036976 0.000796949 13 1 0.000725077 0.000374036 -0.001111088 14 1 0.000271891 0.000335588 0.000585531 15 1 -0.000400899 0.000433953 -0.000386229 16 8 -0.000317963 0.001292678 -0.000132437 17 8 0.000596787 -0.002188093 0.001488152 18 1 -0.001166554 0.001863149 -0.000922326 19 8 0.001782605 -0.000796183 -0.000198695 20 8 -0.001439942 0.000331728 -0.000305974 ------------------------------------------------------------------- Cartesian Forces: Max 0.002188093 RMS 0.000718988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002373134 RMS 0.000655483 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.18D-04 DEPred=-3.82D-04 R= 5.70D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 8.1616D-01 6.6162D-01 Trust test= 5.70D-01 RLast= 2.21D-01 DXMaxT set to 6.62D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00334 0.00368 0.00417 0.00472 0.00501 Eigenvalues --- 0.00602 0.01127 0.03219 0.03754 0.04224 Eigenvalues --- 0.04741 0.04948 0.05101 0.05666 0.05687 Eigenvalues --- 0.05723 0.05813 0.07521 0.08059 0.08965 Eigenvalues --- 0.12707 0.14602 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16045 0.16717 0.17589 Eigenvalues --- 0.19404 0.19811 0.21687 0.25019 0.25828 Eigenvalues --- 0.28885 0.29929 0.30242 0.30824 0.33918 Eigenvalues --- 0.33922 0.34061 0.34073 0.34127 0.34214 Eigenvalues --- 0.34271 0.34343 0.34405 0.34722 0.36109 Eigenvalues --- 0.36966 0.40000 0.54117 0.59186 RFO step: Lambda=-1.49039307D-04 EMin= 3.34257704D-03 Quartic linear search produced a step of -0.28316. Iteration 1 RMS(Cart)= 0.04030887 RMS(Int)= 0.00065942 Iteration 2 RMS(Cart)= 0.00083001 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05778 0.00080 0.00067 0.00070 0.00136 2.05914 R2 2.05898 0.00082 0.00061 0.00082 0.00143 2.06041 R3 2.05313 0.00080 0.00055 0.00087 0.00142 2.05455 R4 2.86187 0.00164 0.00038 0.00358 0.00396 2.86583 R5 2.06510 0.00100 0.00015 0.00196 0.00211 2.06721 R6 2.88233 0.00053 -0.00070 0.00297 0.00227 2.88460 R7 2.69780 0.00055 0.00133 -0.00091 0.00042 2.69822 R8 2.06175 0.00060 0.00058 0.00044 0.00101 2.06276 R9 2.05842 0.00075 0.00068 0.00056 0.00124 2.05966 R10 2.87019 -0.00062 -0.00134 0.00131 -0.00003 2.87016 R11 2.05784 0.00102 0.00044 0.00149 0.00193 2.05977 R12 2.85479 0.00124 -0.00022 0.00364 0.00342 2.85821 R13 2.76607 0.00049 0.00197 -0.00190 0.00007 2.76614 R14 2.05414 0.00137 0.00079 0.00159 0.00238 2.05651 R15 2.05588 0.00073 0.00073 0.00042 0.00116 2.05704 R16 2.05410 0.00059 0.00064 0.00029 0.00093 2.05503 R17 2.69379 -0.00086 0.00472 -0.00892 -0.00420 2.68959 R18 1.81390 0.00237 0.00134 0.00123 0.00258 1.81647 R19 2.45209 0.00151 0.00334 -0.00345 -0.00011 2.45198 A1 1.89844 -0.00015 0.00019 -0.00087 -0.00068 1.89776 A2 1.89327 -0.00011 0.00019 -0.00071 -0.00052 1.89275 A3 1.91895 0.00023 -0.00006 0.00133 0.00127 1.92022 A4 1.89891 -0.00012 -0.00003 -0.00085 -0.00089 1.89803 A5 1.92483 0.00012 0.00058 -0.00045 0.00013 1.92496 A6 1.92879 0.00002 -0.00086 0.00150 0.00064 1.92943 A7 1.91833 -0.00042 0.00162 -0.00238 -0.00075 1.91758 A8 1.95624 0.00089 0.00032 0.00345 0.00378 1.96002 A9 1.93909 0.00081 0.00075 0.00253 0.00329 1.94238 A10 1.92650 0.00005 0.00094 -0.00143 -0.00049 1.92601 A11 1.89100 -0.00003 -0.00046 -0.00233 -0.00279 1.88821 A12 1.83014 -0.00135 -0.00342 0.00011 -0.00332 1.82682 A13 1.88766 0.00088 0.00072 -0.00063 0.00008 1.88774 A14 1.89288 0.00064 0.00071 0.00359 0.00431 1.89719 A15 2.03497 -0.00208 -0.00258 -0.00232 -0.00491 2.03006 A16 1.86170 -0.00034 0.00090 -0.00092 -0.00001 1.86169 A17 1.89684 0.00004 -0.00146 -0.00217 -0.00364 1.89320 A18 1.88261 0.00096 0.00197 0.00253 0.00451 1.88712 A19 1.90715 0.00061 0.00137 0.00016 0.00152 1.90868 A20 2.03812 -0.00152 -0.00165 -0.00438 -0.00602 2.03211 A21 1.84167 -0.00010 -0.00197 0.00068 -0.00129 1.84039 A22 1.92315 0.00037 0.00204 -0.00088 0.00115 1.92431 A23 1.83459 -0.00002 0.00116 0.00229 0.00344 1.83803 A24 1.90681 0.00079 -0.00089 0.00294 0.00206 1.90887 A25 1.93699 0.00004 -0.00002 0.00006 0.00004 1.93703 A26 1.91458 -0.00005 -0.00056 0.00103 0.00047 1.91505 A27 1.91489 0.00040 -0.00022 0.00220 0.00198 1.91687 A28 1.88764 -0.00003 0.00019 -0.00065 -0.00045 1.88719 A29 1.90582 -0.00030 0.00062 -0.00286 -0.00224 1.90359 A30 1.90344 -0.00008 0.00000 0.00015 0.00014 1.90358 A31 1.88913 -0.00025 -0.00547 0.00890 0.00343 1.89256 A32 1.76659 -0.00018 -0.00693 0.01126 0.00432 1.77092 A33 1.95783 0.00016 -0.00429 0.00814 0.00384 1.96168 D1 -0.99238 -0.00005 0.00008 -0.00003 0.00005 -0.99233 D2 1.15684 0.00034 0.00270 -0.00118 0.00151 1.15835 D3 -3.08518 -0.00026 -0.00090 0.00281 0.00192 -3.08326 D4 -3.08577 -0.00008 -0.00049 0.00049 0.00001 -3.08577 D5 -0.93656 0.00031 0.00213 -0.00066 0.00147 -0.93509 D6 1.10461 -0.00029 -0.00147 0.00334 0.00188 1.10649 D7 1.09711 -0.00002 -0.00027 0.00088 0.00061 1.09773 D8 -3.03686 0.00037 0.00235 -0.00027 0.00207 -3.03478 D9 -0.99569 -0.00023 -0.00124 0.00372 0.00249 -0.99320 D10 1.46029 0.00033 -0.01652 -0.02568 -0.04220 1.41808 D11 -0.55238 -0.00007 -0.01833 -0.02615 -0.04448 -0.59686 D12 -2.68031 -0.00038 -0.01968 -0.03072 -0.05041 -2.73072 D13 -2.67830 0.00045 -0.01351 -0.02736 -0.04087 -2.71917 D14 1.59222 0.00005 -0.01532 -0.02782 -0.04315 1.54907 D15 -0.53572 -0.00026 -0.01668 -0.03240 -0.04907 -0.58479 D16 -0.64526 -0.00029 -0.01546 -0.03071 -0.04617 -0.69142 D17 -2.65792 -0.00069 -0.01728 -0.03118 -0.04845 -2.70637 D18 1.49733 -0.00100 -0.01863 -0.03575 -0.05437 1.44296 D19 1.17908 -0.00025 -0.00228 0.00187 -0.00040 1.17868 D20 -0.92990 -0.00021 -0.00445 0.00477 0.00032 -0.92958 D21 -2.98724 0.00043 -0.00357 0.00747 0.00390 -2.98335 D22 -3.11866 0.00028 -0.00673 0.01682 0.01009 -3.10857 D23 -0.92182 0.00011 -0.00404 0.01226 0.00822 -0.91360 D24 1.19986 0.00009 -0.00769 0.01378 0.00609 1.20595 D25 -0.98085 -0.00001 -0.00877 0.01256 0.00379 -0.97706 D26 1.21599 -0.00017 -0.00608 0.00800 0.00193 1.21791 D27 -2.94552 -0.00020 -0.00973 0.00952 -0.00021 -2.94572 D28 1.03122 0.00012 -0.00743 0.01169 0.00427 1.03548 D29 -3.05513 -0.00005 -0.00474 0.00713 0.00240 -3.05273 D30 -0.93345 -0.00007 -0.00839 0.00865 0.00027 -0.93319 D31 1.05443 -0.00020 -0.00780 0.00371 -0.00409 1.05033 D32 -1.03043 -0.00016 -0.00767 0.00381 -0.00386 -1.03429 D33 -3.12105 -0.00028 -0.00718 0.00163 -0.00555 -3.12660 D34 -3.03993 -0.00026 -0.00544 -0.00040 -0.00584 -3.04577 D35 1.15840 -0.00022 -0.00531 -0.00030 -0.00561 1.15279 D36 -0.93221 -0.00034 -0.00483 -0.00248 -0.00730 -0.93951 D37 -1.03272 0.00037 -0.00342 0.00354 0.00013 -1.03259 D38 -3.11758 0.00041 -0.00329 0.00364 0.00036 -3.11722 D39 1.07500 0.00029 -0.00280 0.00146 -0.00134 1.07366 D40 2.86682 0.00074 -0.00381 0.01499 0.01119 2.87801 D41 0.85173 0.00011 -0.00499 0.01353 0.00853 0.86026 D42 -1.21174 -0.00070 -0.00757 0.01186 0.00428 -1.20745 D43 1.94860 -0.00034 0.01471 -0.06398 -0.04926 1.89933 Item Value Threshold Converged? Maximum Force 0.002373 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.163424 0.001800 NO RMS Displacement 0.040275 0.001200 NO Predicted change in Energy=-1.038676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.598035 -2.519915 -0.422882 2 6 0 2.064243 -1.608876 -0.048721 3 1 0 2.417734 -1.788096 0.967021 4 1 0 2.918177 -1.375221 -0.679792 5 6 0 1.063494 -0.469518 -0.063976 6 1 0 0.670991 -0.332951 -1.075881 7 6 0 -0.079497 -0.689234 0.923643 8 1 0 0.266819 -0.394231 1.915892 9 1 0 -0.298324 -1.755815 0.973234 10 6 0 -1.375376 0.045699 0.628022 11 1 0 -2.097746 -0.164023 1.416861 12 6 0 -1.266759 1.537032 0.400461 13 1 0 -0.622035 1.755767 -0.448536 14 1 0 -0.839802 2.012953 1.281439 15 1 0 -2.253441 1.954574 0.214131 16 8 0 1.667504 0.756598 0.348973 17 8 0 2.610935 1.149603 -0.641572 18 1 0 2.169183 1.906431 -1.036591 19 8 0 -1.919041 -0.590356 -0.573023 20 8 0 -3.165213 -0.288229 -0.771439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089650 0.000000 3 H 1.771805 1.090324 0.000000 4 H 1.766098 1.087220 1.770000 0.000000 5 C 2.149110 1.516532 2.153037 2.153921 0.000000 6 H 2.463459 2.150394 3.056470 2.508596 1.093920 7 C 2.824648 2.527223 2.728652 3.468088 1.526465 8 H 3.429363 2.926740 2.733067 3.837918 2.135472 9 H 2.475715 2.578315 2.716256 3.636375 2.141241 10 C 4.065457 3.876413 4.226749 4.707864 2.586966 11 H 4.753280 4.643025 4.819702 5.569778 3.504232 12 C 5.034258 4.603703 4.995293 5.211703 3.109988 13 H 4.817762 4.323976 4.878828 4.731771 2.817940 14 H 5.421683 4.829125 5.015812 5.426652 3.405193 15 H 5.938072 5.604433 6.032768 6.215486 4.117721 16 O 3.366916 2.431262 2.724022 2.677161 1.427837 17 O 3.813024 2.873944 3.354843 2.543736 2.312951 18 H 4.505041 3.652983 4.210198 3.384898 2.795293 19 O 4.014419 4.144735 4.755411 4.901641 3.028076 20 O 5.271664 5.441841 6.036649 6.180419 4.291309 6 7 8 9 10 6 H 0.000000 7 C 2.165241 0.000000 8 H 3.019573 1.091568 0.000000 9 H 2.676376 1.089927 1.749829 0.000000 10 C 2.689662 1.518821 2.132827 2.127126 0.000000 11 H 3.729370 2.142997 2.427590 2.443057 1.089985 12 C 3.071042 2.576736 2.894506 3.479767 1.512500 13 H 2.535394 2.855740 3.317088 3.802293 2.156579 14 H 3.652769 2.829822 2.724275 3.819921 2.141000 15 H 3.930548 3.495591 3.842471 4.262125 2.141520 16 O 2.051917 2.339378 2.396156 3.250601 3.137255 17 O 2.479914 3.615196 3.797226 4.417334 4.326794 18 H 2.694616 3.954309 4.198713 4.851807 4.335569 19 O 2.650923 2.373543 3.318305 2.525060 1.463778 20 O 3.848525 3.543409 4.360255 3.662888 2.296413 11 12 13 14 15 11 H 0.000000 12 C 2.148765 0.000000 13 H 3.056636 1.088261 0.000000 14 H 2.517932 1.088538 1.762493 0.000000 15 H 2.441158 1.087475 1.772043 1.772267 0.000000 16 O 4.020576 3.036714 2.622279 2.955420 4.102090 17 O 5.304190 4.033912 3.294964 4.043628 5.004234 18 H 5.339746 3.742629 2.856467 3.799816 4.596327 19 O 2.042873 2.428770 2.683658 3.373574 2.684792 20 O 2.437943 2.882543 3.278711 3.862290 2.613971 16 17 18 19 20 16 O 0.000000 17 O 1.423268 0.000000 18 H 1.869113 0.961236 0.000000 19 O 3.940517 4.853127 4.812735 0.000000 20 O 5.069728 5.953831 5.774307 1.297533 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.581953 -2.529033 -0.477670 2 6 0 2.056615 -1.623743 -0.100198 3 1 0 2.420129 -1.814051 0.909974 4 1 0 2.904845 -1.388356 -0.738278 5 6 0 1.061351 -0.479505 -0.094155 6 1 0 0.658660 -0.331695 -1.100462 7 6 0 -0.072013 -0.702867 0.903688 8 1 0 0.286396 -0.418726 1.894812 9 1 0 -0.295514 -1.768800 0.945821 10 6 0 -1.367382 0.040978 0.628858 11 1 0 -2.082244 -0.172568 1.423489 12 6 0 -1.253918 1.533815 0.413873 13 1 0 -0.617300 1.757305 -0.439989 14 1 0 -0.815185 1.999508 1.294531 15 1 0 -2.240491 1.957793 0.242062 16 8 0 1.675765 0.739825 0.323514 17 8 0 2.610399 1.137451 -0.673504 18 1 0 2.168135 1.900014 -1.056746 19 8 0 -1.927043 -0.581317 -0.572048 20 8 0 -3.173783 -0.271391 -0.754204 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7139228 0.8932844 0.7807839 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 497.2821822015 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 497.2701193925 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.010637 -0.000886 -0.003669 Ang= -1.29 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) = -497.864360672 A.U. after 16 cycles NFock= 16 Conv=0.58D-08 -V/T= 2.0057 = 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 -0.000127267 -0.000263027 -0.000093112 2 6 -0.000223080 0.000025826 0.000166151 3 1 0.000172729 -0.000106138 0.000276120 4 1 0.000175515 0.000208023 -0.000158487 5 6 -0.000175321 -0.000255820 -0.000480889 6 1 -0.000297098 -0.000138983 -0.000334409 7 6 0.000467761 0.000309272 -0.000295803 8 1 -0.000004059 0.000096826 0.000338715 9 1 0.000107975 -0.000320674 -0.000176196 10 6 -0.000376392 0.000284627 -0.000002955 11 1 -0.000184165 0.000008644 0.000292523 12 6 -0.000230645 0.000120051 0.000068252 13 1 0.000078553 0.000075571 -0.000198616 14 1 0.000165699 0.000044422 0.000139709 15 1 -0.000332237 0.000087801 -0.000088887 16 8 0.000251290 0.000465946 0.000676717 17 8 0.000789991 -0.001259976 0.000433385 18 1 -0.000787867 0.000904930 -0.000417848 19 8 0.001874940 -0.000885582 -0.000231267 20 8 -0.001346323 0.000598262 0.000086897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001874940 RMS 0.000474885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001418782 RMS 0.000300532 Search for a local minimum. Step number 4 out of a maximum of 105 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= -9.38D-05 DEPred=-1.04D-04 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 1.1127D+00 4.5604D-01 Trust test= 9.03D-01 RLast= 1.52D-01 DXMaxT set to 6.62D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00361 0.00369 0.00417 0.00439 0.00497 Eigenvalues --- 0.00600 0.01136 0.03385 0.03786 0.04196 Eigenvalues --- 0.04744 0.05029 0.05252 0.05658 0.05680 Eigenvalues --- 0.05720 0.05793 0.07573 0.08011 0.08938 Eigenvalues --- 0.12635 0.15589 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16015 0.16167 0.16718 0.17421 Eigenvalues --- 0.19462 0.20418 0.24152 0.25535 0.26112 Eigenvalues --- 0.29290 0.29323 0.30056 0.31521 0.33787 Eigenvalues --- 0.33925 0.34054 0.34070 0.34077 0.34208 Eigenvalues --- 0.34222 0.34350 0.34403 0.34705 0.35002 Eigenvalues --- 0.36626 0.39674 0.52796 0.59919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.54473738D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84933 0.15067 Iteration 1 RMS(Cart)= 0.00998146 RMS(Int)= 0.00004791 Iteration 2 RMS(Cart)= 0.00007143 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05914 0.00031 -0.00021 0.00116 0.00095 2.06009 R2 2.06041 0.00033 -0.00022 0.00123 0.00101 2.06143 R3 2.05455 0.00028 -0.00021 0.00109 0.00087 2.05542 R4 2.86583 0.00010 -0.00060 0.00148 0.00088 2.86671 R5 2.06721 0.00040 -0.00032 0.00154 0.00123 2.06843 R6 2.88460 -0.00027 -0.00034 -0.00013 -0.00047 2.88413 R7 2.69822 0.00040 -0.00006 0.00103 0.00097 2.69919 R8 2.06276 0.00033 -0.00015 0.00111 0.00095 2.06372 R9 2.05966 0.00028 -0.00019 0.00108 0.00089 2.06055 R10 2.87016 0.00045 0.00000 0.00097 0.00097 2.87113 R11 2.05977 0.00033 -0.00029 0.00136 0.00107 2.06085 R12 2.85821 0.00031 -0.00051 0.00177 0.00126 2.85947 R13 2.76614 0.00005 -0.00001 0.00031 0.00030 2.76644 R14 2.05651 0.00022 -0.00036 0.00128 0.00092 2.05744 R15 2.05704 0.00020 -0.00017 0.00086 0.00068 2.05772 R16 2.05503 0.00035 -0.00014 0.00112 0.00098 2.05601 R17 2.68959 -0.00011 0.00063 -0.00103 -0.00040 2.68919 R18 1.81647 0.00125 -0.00039 0.00272 0.00233 1.81880 R19 2.45198 0.00142 0.00002 0.00206 0.00208 2.45406 A1 1.89776 -0.00005 0.00010 -0.00009 0.00001 1.89777 A2 1.89275 0.00009 0.00008 0.00018 0.00026 1.89300 A3 1.92022 0.00004 -0.00019 0.00066 0.00047 1.92069 A4 1.89803 0.00001 0.00013 -0.00041 -0.00028 1.89775 A5 1.92496 0.00016 -0.00002 0.00093 0.00091 1.92586 A6 1.92943 -0.00025 -0.00010 -0.00127 -0.00137 1.92806 A7 1.91758 0.00001 0.00011 0.00005 0.00016 1.91774 A8 1.96002 -0.00002 -0.00057 0.00018 -0.00039 1.95963 A9 1.94238 -0.00015 -0.00050 -0.00017 -0.00067 1.94171 A10 1.92601 -0.00003 0.00007 -0.00014 -0.00007 1.92594 A11 1.88821 0.00022 0.00042 0.00220 0.00262 1.89083 A12 1.82682 -0.00002 0.00050 -0.00210 -0.00160 1.82522 A13 1.88774 -0.00001 -0.00001 0.00167 0.00166 1.88941 A14 1.89719 -0.00037 -0.00065 -0.00176 -0.00240 1.89478 A15 2.03006 0.00050 0.00074 0.00001 0.00075 2.03081 A16 1.86169 0.00010 0.00000 0.00026 0.00026 1.86195 A17 1.89320 -0.00016 0.00055 -0.00039 0.00016 1.89337 A18 1.88712 -0.00010 -0.00068 0.00023 -0.00045 1.88667 A19 1.90868 -0.00015 -0.00023 0.00011 -0.00012 1.90856 A20 2.03211 0.00067 0.00091 0.00062 0.00153 2.03364 A21 1.84039 -0.00044 0.00019 -0.00248 -0.00228 1.83810 A22 1.92431 -0.00026 -0.00017 -0.00030 -0.00047 1.92384 A23 1.83803 0.00020 -0.00052 0.00184 0.00132 1.83935 A24 1.90887 -0.00006 -0.00031 0.00028 -0.00003 1.90884 A25 1.93703 0.00006 -0.00001 0.00018 0.00017 1.93720 A26 1.91505 -0.00004 -0.00007 -0.00001 -0.00008 1.91497 A27 1.91687 -0.00007 -0.00030 0.00027 -0.00003 1.91684 A28 1.88719 -0.00001 0.00007 -0.00018 -0.00011 1.88708 A29 1.90359 -0.00002 0.00034 -0.00086 -0.00052 1.90307 A30 1.90358 0.00008 -0.00002 0.00060 0.00058 1.90416 A31 1.89256 -0.00064 -0.00052 -0.00153 -0.00205 1.89051 A32 1.77092 -0.00043 -0.00065 -0.00149 -0.00214 1.76878 A33 1.96168 -0.00099 -0.00058 -0.00234 -0.00292 1.95876 D1 -0.99233 0.00011 -0.00001 0.00210 0.00209 -0.99024 D2 1.15835 0.00006 -0.00023 0.00207 0.00184 1.16019 D3 -3.08326 -0.00007 -0.00029 -0.00057 -0.00086 -3.08412 D4 -3.08577 0.00004 0.00000 0.00120 0.00120 -3.08457 D5 -0.93509 0.00000 -0.00022 0.00117 0.00095 -0.93414 D6 1.10649 -0.00014 -0.00028 -0.00147 -0.00175 1.10474 D7 1.09773 0.00008 -0.00009 0.00194 0.00184 1.09957 D8 -3.03478 0.00004 -0.00031 0.00191 0.00160 -3.03319 D9 -0.99320 -0.00010 -0.00037 -0.00073 -0.00111 -0.99431 D10 1.41808 -0.00006 0.00636 0.00505 0.01141 1.42949 D11 -0.59686 0.00002 0.00670 0.00478 0.01149 -0.58538 D12 -2.73072 0.00008 0.00759 0.00587 0.01347 -2.71725 D13 -2.71917 -0.00008 0.00616 0.00513 0.01129 -2.70788 D14 1.54907 -0.00001 0.00650 0.00486 0.01137 1.56044 D15 -0.58479 0.00005 0.00739 0.00595 0.01335 -0.57144 D16 -0.69142 0.00014 0.00696 0.00649 0.01345 -0.67798 D17 -2.70637 0.00022 0.00730 0.00622 0.01352 -2.69285 D18 1.44296 0.00028 0.00819 0.00732 0.01551 1.45846 D19 1.17868 0.00001 0.00006 -0.00191 -0.00185 1.17683 D20 -0.92958 -0.00004 -0.00005 -0.00329 -0.00334 -0.93292 D21 -2.98335 -0.00010 -0.00059 -0.00308 -0.00367 -2.98701 D22 -3.10857 -0.00017 -0.00152 0.00106 -0.00045 -3.10902 D23 -0.91360 -0.00013 -0.00124 0.00125 0.00001 -0.91358 D24 1.20595 -0.00012 -0.00092 0.00013 -0.00078 1.20517 D25 -0.97706 0.00004 -0.00057 0.00297 0.00240 -0.97466 D26 1.21791 0.00009 -0.00029 0.00316 0.00287 1.22078 D27 -2.94572 0.00010 0.00003 0.00204 0.00207 -2.94366 D28 1.03548 0.00004 -0.00064 0.00319 0.00255 1.03803 D29 -3.05273 0.00008 -0.00036 0.00338 0.00302 -3.04972 D30 -0.93319 0.00009 -0.00004 0.00226 0.00222 -0.93096 D31 1.05033 -0.00006 0.00062 0.00196 0.00258 1.05291 D32 -1.03429 -0.00005 0.00058 0.00208 0.00266 -1.03164 D33 -3.12660 -0.00009 0.00084 0.00118 0.00202 -3.12458 D34 -3.04577 0.00005 0.00088 0.00236 0.00324 -3.04253 D35 1.15279 0.00005 0.00085 0.00247 0.00332 1.15611 D36 -0.93951 0.00002 0.00110 0.00158 0.00268 -0.93684 D37 -1.03259 0.00011 -0.00002 0.00457 0.00455 -1.02805 D38 -3.11722 0.00011 -0.00005 0.00468 0.00463 -3.11259 D39 1.07366 0.00008 0.00020 0.00378 0.00398 1.07764 D40 2.87801 -0.00022 -0.00169 0.00747 0.00578 2.88379 D41 0.86026 0.00005 -0.00129 0.00762 0.00634 0.86660 D42 -1.20745 0.00028 -0.00065 0.00682 0.00618 -1.20128 D43 1.89933 -0.00014 0.00742 -0.03779 -0.03037 1.86897 Item Value Threshold Converged? Maximum Force 0.001419 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.027535 0.001800 NO RMS Displacement 0.009999 0.001200 NO Predicted change in Energy=-1.953296D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.588554 -2.516096 -0.435470 2 6 0 2.060149 -1.609802 -0.055121 3 1 0 2.414735 -1.798511 0.959096 4 1 0 2.914631 -1.375384 -0.685964 5 6 0 1.065793 -0.464158 -0.061562 6 1 0 0.671449 -0.319294 -1.072298 7 6 0 -0.075961 -0.683429 0.927199 8 1 0 0.269029 -0.385659 1.919639 9 1 0 -0.291001 -1.751209 0.977901 10 6 0 -1.375134 0.046069 0.629948 11 1 0 -2.096458 -0.163765 1.420499 12 6 0 -1.274223 1.537662 0.396210 13 1 0 -0.633436 1.756403 -0.456383 14 1 0 -0.845959 2.018977 1.274066 15 1 0 -2.263934 1.950008 0.211353 16 8 0 1.678067 0.755183 0.360940 17 8 0 2.624793 1.146047 -0.627001 18 1 0 2.174531 1.891873 -1.036090 19 8 0 -1.914578 -0.597843 -0.569004 20 8 0 -3.161168 -0.294881 -0.770693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090155 0.000000 3 H 1.772659 1.090861 0.000000 4 H 1.767046 1.087683 1.770637 0.000000 5 C 2.150241 1.516999 2.154503 2.153697 0.000000 6 H 2.464258 2.151406 3.058380 2.509272 1.094569 7 C 2.825977 2.527070 2.729101 3.467670 1.526214 8 H 3.438961 2.933652 2.742781 3.842907 2.136856 9 H 2.472933 2.571971 2.706215 3.631221 2.139596 10 C 4.059958 3.874584 4.227757 4.706829 2.587788 11 H 4.749462 4.641751 4.820389 5.569220 3.505220 12 C 5.031912 4.607414 5.005527 5.215691 3.113280 13 H 4.815799 4.329867 4.892069 4.738098 2.823855 14 H 5.423675 4.835311 5.030362 5.431891 3.406561 15 H 5.933475 5.607222 6.041560 6.219400 4.121863 16 O 3.368019 2.431511 2.724302 2.676643 1.428349 17 O 3.810743 2.870639 3.351156 2.538719 2.311484 18 H 4.487127 3.638284 4.202071 3.368279 2.780268 19 O 3.996181 4.133593 4.745487 4.892802 3.026216 20 O 5.254144 5.431686 6.028580 6.171710 4.289373 6 7 8 9 10 6 H 0.000000 7 C 2.165457 0.000000 8 H 3.019608 1.092073 0.000000 9 H 2.679553 1.090397 1.750780 0.000000 10 C 2.686938 1.519335 2.133768 2.127587 0.000000 11 H 3.728207 2.143782 2.427737 2.444493 1.090554 12 C 3.064383 2.578959 2.898556 3.481632 1.513164 13 H 2.527962 2.859696 3.323906 3.804967 2.157655 14 H 3.643550 2.831292 2.728046 3.822302 2.141793 15 H 3.926062 3.497807 3.845709 4.263691 2.142468 16 O 2.054739 2.338134 2.390910 3.246516 3.145989 17 O 2.482149 3.613390 3.792245 4.412669 4.334662 18 H 2.673916 3.943526 4.189800 4.838084 4.333913 19 O 2.649232 2.372017 3.317606 2.521740 1.463936 20 O 3.844544 3.542924 4.360319 3.662831 2.295203 11 12 13 14 15 11 H 0.000000 12 C 2.149439 0.000000 13 H 3.057803 1.088748 0.000000 14 H 2.519831 1.088900 1.763112 0.000000 15 H 2.440925 1.087993 1.772534 1.773349 0.000000 16 O 4.026682 3.054429 2.648303 2.966763 4.121814 17 O 5.310185 4.050019 3.319292 4.052429 5.024822 18 H 5.338709 3.751114 2.870381 3.804778 4.610798 19 O 2.044413 2.429419 2.682626 3.374404 2.687480 20 O 2.439697 2.877575 3.270472 3.859426 2.609400 16 17 18 19 20 16 O 0.000000 17 O 1.423057 0.000000 18 H 1.868217 0.962470 0.000000 19 O 3.950010 4.863168 4.810163 0.000000 20 O 5.079511 5.964417 5.772522 1.298634 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.565818 -2.529264 -0.477275 2 6 0 2.047420 -1.626878 -0.100186 3 1 0 2.412579 -1.820366 0.909368 4 1 0 2.895959 -1.396137 -0.740338 5 6 0 1.060193 -0.475094 -0.092220 6 1 0 0.655047 -0.325213 -1.097940 7 6 0 -0.071344 -0.689827 0.909201 8 1 0 0.286990 -0.396731 1.898299 9 1 0 -0.292410 -1.756382 0.959749 10 6 0 -1.369324 0.048449 0.628888 11 1 0 -2.082708 -0.158940 1.427249 12 6 0 -1.261868 1.539981 0.397697 13 1 0 -0.629677 1.756933 -0.461744 14 1 0 -0.820457 2.016394 1.271706 15 1 0 -2.251077 1.958910 0.225383 16 8 0 1.684895 0.739354 0.326160 17 8 0 2.622496 1.126878 -0.671748 18 1 0 2.172156 1.876518 -1.073722 19 8 0 -1.926643 -0.589050 -0.565306 20 8 0 -3.173584 -0.277871 -0.751734 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7189786 0.8916505 0.7794800 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 497.1115864711 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 497.0995229948 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003121 0.000178 0.000549 Ang= 0.36 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) = -497.864378840 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0057 = 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 -0.000013278 0.000041958 0.000011682 2 6 -0.000045377 0.000011485 -0.000028077 3 1 -0.000034327 0.000021739 -0.000032871 4 1 -0.000034203 0.000040333 0.000024202 5 6 -0.000106901 -0.000322378 0.000263452 6 1 -0.000011682 0.000003814 0.000021294 7 6 0.000064358 -0.000042107 0.000034710 8 1 0.000019823 -0.000015200 -0.000059669 9 1 -0.000066374 0.000010240 0.000014746 10 6 -0.000014325 0.000131043 -0.000039642 11 1 0.000030074 0.000010247 -0.000063203 12 6 0.000018090 -0.000038370 0.000143649 13 1 -0.000089944 0.000010176 -0.000024679 14 1 0.000021051 -0.000058806 -0.000026038 15 1 0.000043484 -0.000044315 -0.000034122 16 8 0.000095595 -0.000063235 -0.000106460 17 8 0.000018411 0.000206830 0.000034599 18 1 0.000138964 0.000138253 -0.000128007 19 8 0.000527325 -0.000188559 0.000107430 20 8 -0.000560763 0.000146850 -0.000112996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560763 RMS 0.000133847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000627210 RMS 0.000111333 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.82D-05 DEPred=-1.95D-05 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 5.28D-02 DXNew= 1.1127D+00 1.5826D-01 Trust test= 9.30D-01 RLast= 5.28D-02 DXMaxT set to 6.62D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00359 0.00369 0.00414 0.00457 0.00548 Eigenvalues --- 0.00603 0.01130 0.03376 0.03780 0.04190 Eigenvalues --- 0.04749 0.05042 0.05258 0.05643 0.05679 Eigenvalues --- 0.05719 0.05787 0.07565 0.08018 0.08947 Eigenvalues --- 0.12691 0.15400 0.15983 0.16000 0.16000 Eigenvalues --- 0.16009 0.16088 0.16207 0.16729 0.17485 Eigenvalues --- 0.19493 0.20346 0.24304 0.25331 0.25798 Eigenvalues --- 0.29145 0.29991 0.31015 0.31722 0.33883 Eigenvalues --- 0.33971 0.34055 0.34069 0.34127 0.34214 Eigenvalues --- 0.34304 0.34401 0.34598 0.34706 0.36136 Eigenvalues --- 0.37861 0.40723 0.51089 0.58023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.05559795D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87528 0.08592 0.03881 Iteration 1 RMS(Cart)= 0.00316263 RMS(Int)= 0.00001629 Iteration 2 RMS(Cart)= 0.00001510 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06009 -0.00003 -0.00017 0.00020 0.00003 2.06012 R2 2.06143 -0.00004 -0.00018 0.00019 0.00001 2.06144 R3 2.05542 -0.00003 -0.00016 0.00019 0.00002 2.05544 R4 2.86671 -0.00017 -0.00026 -0.00015 -0.00041 2.86630 R5 2.06843 -0.00002 -0.00023 0.00034 0.00011 2.06854 R6 2.88413 -0.00003 -0.00003 -0.00025 -0.00028 2.88385 R7 2.69919 0.00029 -0.00014 0.00085 0.00072 2.69991 R8 2.06372 -0.00005 -0.00016 0.00013 -0.00002 2.06369 R9 2.06055 0.00000 -0.00016 0.00028 0.00012 2.06067 R10 2.87113 0.00002 -0.00012 0.00008 -0.00004 2.87109 R11 2.06085 -0.00007 -0.00021 0.00017 -0.00003 2.06081 R12 2.85947 -0.00014 -0.00029 -0.00002 -0.00031 2.85915 R13 2.76644 0.00004 -0.00004 0.00014 0.00010 2.76654 R14 2.05744 -0.00003 -0.00021 0.00028 0.00007 2.05751 R15 2.05772 -0.00004 -0.00013 0.00012 -0.00002 2.05771 R16 2.05601 -0.00005 -0.00016 0.00015 -0.00001 2.05600 R17 2.68919 0.00026 0.00021 0.00030 0.00051 2.68970 R18 1.81880 0.00010 -0.00039 0.00084 0.00044 1.81925 R19 2.45406 0.00059 -0.00026 0.00135 0.00109 2.45515 A1 1.89777 0.00002 0.00002 0.00012 0.00014 1.89791 A2 1.89300 0.00005 -0.00001 0.00036 0.00034 1.89335 A3 1.92069 -0.00003 -0.00011 0.00004 -0.00006 1.92063 A4 1.89775 0.00003 0.00007 0.00003 0.00010 1.89785 A5 1.92586 -0.00002 -0.00012 0.00009 -0.00003 1.92584 A6 1.92806 -0.00005 0.00015 -0.00062 -0.00048 1.92759 A7 1.91774 0.00001 0.00001 -0.00005 -0.00004 1.91769 A8 1.95963 -0.00003 -0.00010 0.00010 0.00000 1.95963 A9 1.94171 -0.00002 -0.00004 0.00017 0.00012 1.94183 A10 1.92594 -0.00002 0.00003 -0.00026 -0.00024 1.92571 A11 1.89083 -0.00002 -0.00022 0.00026 0.00004 1.89087 A12 1.82522 0.00007 0.00033 -0.00021 0.00012 1.82534 A13 1.88941 -0.00004 -0.00021 0.00020 -0.00001 1.88939 A14 1.89478 0.00006 0.00013 0.00015 0.00028 1.89506 A15 2.03081 0.00000 0.00010 -0.00033 -0.00024 2.03057 A16 1.86195 0.00000 -0.00003 0.00021 0.00018 1.86212 A17 1.89337 0.00004 0.00012 0.00000 0.00012 1.89349 A18 1.88667 -0.00006 -0.00012 -0.00017 -0.00029 1.88638 A19 1.90856 0.00000 -0.00004 0.00001 -0.00004 1.90852 A20 2.03364 0.00001 0.00004 -0.00003 0.00002 2.03366 A21 1.83810 0.00000 0.00033 -0.00061 -0.00027 1.83783 A22 1.92384 -0.00001 0.00001 -0.00013 -0.00011 1.92373 A23 1.83935 -0.00001 -0.00030 0.00046 0.00017 1.83951 A24 1.90884 0.00003 -0.00008 0.00033 0.00025 1.90910 A25 1.93720 0.00003 -0.00002 0.00013 0.00011 1.93731 A26 1.91497 -0.00004 -0.00001 -0.00014 -0.00015 1.91481 A27 1.91684 -0.00003 -0.00007 -0.00016 -0.00023 1.91660 A28 1.88708 0.00002 0.00003 0.00025 0.00028 1.88736 A29 1.90307 -0.00004 0.00015 -0.00066 -0.00051 1.90256 A30 1.90416 0.00006 -0.00008 0.00060 0.00052 1.90469 A31 1.89051 0.00063 0.00012 0.00149 0.00161 1.89212 A32 1.76878 0.00037 0.00010 0.00129 0.00139 1.77017 A33 1.95876 0.00003 0.00021 -0.00071 -0.00050 1.95826 D1 -0.99024 0.00000 -0.00026 0.00153 0.00127 -0.98897 D2 1.16019 -0.00003 -0.00029 0.00122 0.00093 1.16112 D3 -3.08412 0.00003 0.00003 0.00113 0.00116 -3.08295 D4 -3.08457 0.00000 -0.00015 0.00130 0.00115 -3.08342 D5 -0.93414 -0.00003 -0.00018 0.00099 0.00082 -0.93332 D6 1.10474 0.00003 0.00015 0.00090 0.00105 1.10578 D7 1.09957 0.00001 -0.00025 0.00161 0.00135 1.10092 D8 -3.03319 -0.00002 -0.00028 0.00130 0.00102 -3.03217 D9 -0.99431 0.00004 0.00004 0.00121 0.00125 -0.99306 D10 1.42949 0.00001 0.00021 0.00053 0.00075 1.43024 D11 -0.58538 0.00000 0.00029 0.00011 0.00040 -0.58498 D12 -2.71725 0.00003 0.00028 0.00046 0.00073 -2.71652 D13 -2.70788 -0.00001 0.00018 0.00034 0.00052 -2.70736 D14 1.56044 -0.00002 0.00026 -0.00009 0.00017 1.56061 D15 -0.57144 0.00002 0.00024 0.00026 0.00050 -0.57093 D16 -0.67798 0.00000 0.00011 0.00041 0.00052 -0.67745 D17 -2.69285 -0.00001 0.00019 -0.00002 0.00018 -2.69267 D18 1.45846 0.00002 0.00018 0.00033 0.00051 1.45897 D19 1.17683 -0.00001 0.00025 -0.00138 -0.00113 1.17571 D20 -0.93292 0.00000 0.00040 -0.00158 -0.00118 -0.93410 D21 -2.98701 -0.00001 0.00031 -0.00129 -0.00099 -2.98800 D22 -3.10902 0.00002 -0.00033 0.00086 0.00053 -3.10849 D23 -0.91358 0.00000 -0.00032 0.00068 0.00036 -0.91323 D24 1.20517 0.00003 -0.00014 0.00063 0.00049 1.20565 D25 -0.97466 0.00000 -0.00045 0.00089 0.00044 -0.97422 D26 1.22078 -0.00002 -0.00043 0.00070 0.00027 1.22105 D27 -2.94366 0.00001 -0.00025 0.00065 0.00040 -2.94326 D28 1.03803 -0.00001 -0.00048 0.00104 0.00056 1.03859 D29 -3.04972 -0.00003 -0.00047 0.00086 0.00039 -3.04933 D30 -0.93096 0.00000 -0.00029 0.00081 0.00052 -0.93045 D31 1.05291 0.00005 -0.00016 0.00343 0.00327 1.05618 D32 -1.03164 0.00002 -0.00018 0.00314 0.00296 -1.02868 D33 -3.12458 0.00000 -0.00004 0.00258 0.00255 -3.12204 D34 -3.04253 0.00004 -0.00018 0.00331 0.00314 -3.03939 D35 1.15611 0.00001 -0.00020 0.00302 0.00282 1.15893 D36 -0.93684 -0.00001 -0.00005 0.00247 0.00242 -0.93442 D37 -1.02805 0.00003 -0.00057 0.00399 0.00342 -1.02463 D38 -3.11259 0.00001 -0.00059 0.00370 0.00310 -3.10949 D39 1.07764 -0.00001 -0.00045 0.00314 0.00270 1.08034 D40 2.88379 0.00001 -0.00116 0.00431 0.00316 2.88695 D41 0.86660 0.00002 -0.00112 0.00437 0.00324 0.86984 D42 -1.20128 0.00003 -0.00094 0.00409 0.00316 -1.19812 D43 1.86897 0.00011 0.00570 0.00784 0.01354 1.88250 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.016026 0.001800 NO RMS Displacement 0.003163 0.001200 NO Predicted change in Energy=-2.535332D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.587255 -2.516533 -0.436182 2 6 0 2.059112 -1.610436 -0.055640 3 1 0 2.413781 -1.799339 0.958519 4 1 0 2.913448 -1.375549 -0.686525 5 6 0 1.065122 -0.464760 -0.061781 6 1 0 0.669800 -0.320463 -1.072277 7 6 0 -0.075826 -0.683393 0.927824 8 1 0 0.269726 -0.384583 1.919743 9 1 0 -0.291001 -1.751156 0.979619 10 6 0 -1.375224 0.045604 0.630434 11 1 0 -2.095937 -0.163121 1.421808 12 6 0 -1.274610 1.536734 0.394688 13 1 0 -0.637021 1.754388 -0.460624 14 1 0 -0.843053 2.018726 1.270547 15 1 0 -2.264867 1.948935 0.212496 16 8 0 1.678042 0.755094 0.359586 17 8 0 2.625705 1.146446 -0.627655 18 1 0 2.182009 1.900354 -1.029596 19 8 0 -1.915172 -0.600318 -0.567274 20 8 0 -3.161410 -0.294438 -0.770442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090171 0.000000 3 H 1.772767 1.090868 0.000000 4 H 1.767287 1.087694 1.770716 0.000000 5 C 2.150016 1.516782 2.154297 2.153173 0.000000 6 H 2.463547 2.151226 3.058215 2.509177 1.094625 7 C 2.826085 2.526771 2.728447 3.467127 1.526067 8 H 3.439691 2.933727 2.742711 3.842384 2.136707 9 H 2.473487 2.571885 2.705294 3.631200 2.139719 10 C 4.059372 3.873994 4.227058 4.706035 2.587454 11 H 4.749377 4.641337 4.819690 5.568572 3.504899 12 C 5.030863 4.606645 5.005149 5.214427 3.112665 13 H 4.815472 4.330726 4.893908 4.738499 2.825063 14 H 5.421060 4.832406 5.028116 5.427940 3.403517 15 H 5.932961 5.606943 6.041180 6.218954 4.121890 16 O 3.368239 2.431740 2.724915 2.675859 1.428729 17 O 3.812146 2.872043 3.352389 2.539040 2.313357 18 H 4.496083 3.645455 4.206430 3.374055 2.788883 19 O 3.994503 4.132437 4.743999 4.891909 3.025896 20 O 5.253500 5.431082 6.028001 6.170879 4.288914 6 7 8 9 10 6 H 0.000000 7 C 2.165198 0.000000 8 H 3.019330 1.092060 0.000000 9 H 2.679608 1.090459 1.750935 0.000000 10 C 2.686141 1.519313 2.133832 2.127397 0.000000 11 H 3.727535 2.143724 2.427622 2.444419 1.090535 12 C 3.062988 2.578814 2.898658 3.481358 1.512999 13 H 2.527233 2.861032 3.326189 3.805637 2.157613 14 H 3.639966 2.829760 2.726834 3.821179 2.141532 15 H 3.925949 3.497534 3.845017 4.263250 2.142150 16 O 2.055142 2.338416 2.390880 3.246977 3.146294 17 O 2.484970 3.614706 3.792614 4.414363 4.336136 18 H 2.687122 3.950324 4.192417 4.846261 4.341624 19 O 2.648665 2.371795 3.317464 2.520959 1.463989 20 O 3.843169 3.543477 4.360954 3.663877 2.295331 11 12 13 14 15 11 H 0.000000 12 C 2.149200 0.000000 13 H 3.057586 1.088785 0.000000 14 H 2.520527 1.088892 1.763315 0.000000 15 H 2.439621 1.087986 1.772237 1.773669 0.000000 16 O 4.026705 3.054561 2.651574 2.963534 4.122308 17 O 5.311231 4.050922 3.323082 4.049238 5.026683 18 H 5.344917 3.756197 2.879577 3.802061 4.617343 19 O 2.044569 2.429544 2.681359 3.374377 2.688684 20 O 2.440991 2.875889 3.265918 3.858905 2.608194 16 17 18 19 20 16 O 0.000000 17 O 1.423330 0.000000 18 H 1.869607 0.962705 0.000000 19 O 3.950619 4.865634 4.822239 0.000000 20 O 5.079249 5.965504 5.782422 1.299212 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.563588 -2.529731 -0.479337 2 6 0 2.045783 -1.628036 -0.101307 3 1 0 2.410704 -1.822605 0.908133 4 1 0 2.894431 -1.396761 -0.741140 5 6 0 1.059455 -0.475774 -0.092450 6 1 0 0.653628 -0.325550 -1.097906 7 6 0 -0.071588 -0.690065 0.909399 8 1 0 0.287219 -0.396802 1.898262 9 1 0 -0.293281 -1.756541 0.960231 10 6 0 -1.369393 0.048509 0.629177 11 1 0 -2.082428 -0.158016 1.428048 12 6 0 -1.261519 1.539702 0.397067 13 1 0 -0.632268 1.755916 -0.464761 14 1 0 -0.816813 2.015950 1.269483 15 1 0 -2.251013 1.959060 0.227497 16 8 0 1.685259 0.738601 0.325796 17 8 0 2.624215 1.126882 -0.670933 18 1 0 2.181014 1.885029 -1.065376 19 8 0 -1.927237 -0.589894 -0.564353 20 8 0 -3.173639 -0.275085 -0.752317 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7185471 0.8915413 0.7792789 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 497.0637471750 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 497.0516878563 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000216 0.000020 0.000213 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) = -497.864381010 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0057 = 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 0.000011756 0.000052377 0.000012022 2 6 0.000037461 0.000028933 -0.000014276 3 1 -0.000016970 0.000008021 -0.000043275 4 1 -0.000018185 -0.000017397 0.000019212 5 6 0.000003979 -0.000064909 -0.000043881 6 1 0.000045990 0.000025270 0.000051552 7 6 0.000027048 0.000009771 0.000077416 8 1 0.000006888 -0.000026399 -0.000042020 9 1 -0.000006662 0.000041205 0.000008136 10 6 0.000022460 0.000037608 -0.000066675 11 1 0.000016685 -0.000011380 -0.000057702 12 6 -0.000013199 0.000028554 0.000071029 13 1 -0.000023389 -0.000022714 0.000015342 14 1 -0.000006077 -0.000031109 -0.000034304 15 1 0.000052930 -0.000009770 -0.000002736 16 8 -0.000018283 0.000049292 -0.000023359 17 8 -0.000070867 0.000062659 -0.000075273 18 1 0.000032248 -0.000158848 0.000105341 19 8 -0.000013838 0.000016699 0.000107350 20 8 -0.000069975 -0.000017861 -0.000063899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158848 RMS 0.000046639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183883 RMS 0.000041324 Search for a local minimum. Step number 6 out of a maximum of 105 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= -2.17D-06 DEPred=-2.54D-06 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 1.1127D+00 5.3662D-02 Trust test= 8.56D-01 RLast= 1.79D-02 DXMaxT set to 6.62D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00352 0.00373 0.00405 0.00442 0.00552 Eigenvalues --- 0.00609 0.01125 0.03377 0.03770 0.04257 Eigenvalues --- 0.04746 0.05119 0.05273 0.05612 0.05673 Eigenvalues --- 0.05720 0.05781 0.07571 0.08011 0.08948 Eigenvalues --- 0.12697 0.15639 0.15958 0.16000 0.16002 Eigenvalues --- 0.16032 0.16101 0.16357 0.16686 0.17465 Eigenvalues --- 0.19443 0.20532 0.24715 0.25603 0.27640 Eigenvalues --- 0.29482 0.30122 0.31374 0.31991 0.33905 Eigenvalues --- 0.33970 0.34057 0.34068 0.34142 0.34217 Eigenvalues --- 0.34297 0.34409 0.34691 0.34901 0.35890 Eigenvalues --- 0.37723 0.42131 0.52769 0.55385 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.81786706D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84192 0.12404 0.03124 0.00280 Iteration 1 RMS(Cart)= 0.00083967 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 -0.00005 -0.00004 -0.00009 -0.00013 2.06000 R2 2.06144 -0.00005 -0.00004 -0.00007 -0.00011 2.06133 R3 2.05544 -0.00003 -0.00004 -0.00003 -0.00007 2.05537 R4 2.86630 -0.00004 0.00002 -0.00019 -0.00016 2.86614 R5 2.06854 -0.00006 -0.00006 -0.00007 -0.00014 2.06840 R6 2.88385 0.00001 0.00005 -0.00004 0.00001 2.88386 R7 2.69991 -0.00006 -0.00015 0.00008 -0.00006 2.69984 R8 2.06369 -0.00004 -0.00003 -0.00007 -0.00011 2.06359 R9 2.06067 -0.00004 -0.00005 -0.00003 -0.00008 2.06059 R10 2.87109 0.00003 -0.00003 0.00017 0.00014 2.87123 R11 2.06081 -0.00005 -0.00004 -0.00009 -0.00013 2.06069 R12 2.85915 -0.00004 0.00000 -0.00012 -0.00013 2.85903 R13 2.76654 0.00000 -0.00003 0.00002 0.00000 2.76653 R14 2.05751 -0.00003 -0.00005 -0.00003 -0.00008 2.05743 R15 2.05771 -0.00004 -0.00002 -0.00009 -0.00011 2.05760 R16 2.05600 -0.00005 -0.00003 -0.00009 -0.00012 2.05587 R17 2.68970 -0.00007 -0.00006 -0.00008 -0.00014 2.68956 R18 1.81925 -0.00018 -0.00016 -0.00009 -0.00025 1.81900 R19 2.45515 0.00007 -0.00024 0.00043 0.00019 2.45535 A1 1.89791 0.00001 -0.00002 0.00005 0.00003 1.89794 A2 1.89335 0.00000 -0.00006 0.00008 0.00002 1.89337 A3 1.92063 -0.00002 -0.00001 -0.00014 -0.00015 1.92047 A4 1.89785 -0.00001 0.00000 0.00002 0.00002 1.89787 A5 1.92584 0.00000 -0.00003 0.00002 -0.00001 1.92583 A6 1.92759 0.00002 0.00012 -0.00003 0.00009 1.92768 A7 1.91769 -0.00001 0.00000 -0.00001 0.00000 1.91769 A8 1.95963 0.00005 0.00000 0.00033 0.00033 1.95996 A9 1.94183 -0.00002 -0.00001 -0.00013 -0.00013 1.94170 A10 1.92571 0.00000 0.00004 0.00008 0.00012 1.92583 A11 1.89087 -0.00001 -0.00009 -0.00026 -0.00035 1.89052 A12 1.82534 -0.00002 0.00004 -0.00003 0.00001 1.82535 A13 1.88939 -0.00001 -0.00005 -0.00006 -0.00011 1.88928 A14 1.89506 0.00003 0.00003 0.00010 0.00013 1.89519 A15 2.03057 -0.00003 0.00003 -0.00006 -0.00003 2.03054 A16 1.86212 -0.00001 -0.00004 -0.00002 -0.00005 1.86207 A17 1.89349 0.00003 -0.00002 0.00019 0.00018 1.89367 A18 1.88638 0.00000 0.00005 -0.00015 -0.00010 1.88627 A19 1.90852 0.00002 0.00001 -0.00007 -0.00006 1.90846 A20 2.03366 -0.00006 -0.00004 -0.00007 -0.00011 2.03355 A21 1.83783 0.00002 0.00012 0.00007 0.00019 1.83802 A22 1.92373 0.00002 0.00003 -0.00005 -0.00002 1.92370 A23 1.83951 -0.00004 -0.00008 -0.00028 -0.00036 1.83915 A24 1.90910 0.00004 -0.00004 0.00039 0.00035 1.90944 A25 1.93731 -0.00003 -0.00002 -0.00016 -0.00018 1.93713 A26 1.91481 -0.00001 0.00003 -0.00008 -0.00005 1.91476 A27 1.91660 0.00003 0.00003 0.00010 0.00014 1.91674 A28 1.88736 0.00001 -0.00004 0.00009 0.00005 1.88741 A29 1.90256 0.00000 0.00010 -0.00022 -0.00011 1.90245 A30 1.90469 0.00001 -0.00010 0.00027 0.00016 1.90485 A31 1.89212 -0.00016 -0.00019 -0.00014 -0.00033 1.89179 A32 1.77017 -0.00011 -0.00016 -0.00023 -0.00039 1.76978 A33 1.95826 0.00016 0.00017 0.00035 0.00052 1.95878 D1 -0.98897 -0.00002 -0.00027 0.00034 0.00007 -0.98890 D2 1.16112 0.00001 -0.00021 0.00067 0.00045 1.16158 D3 -3.08295 0.00001 -0.00016 0.00075 0.00059 -3.08236 D4 -3.08342 -0.00001 -0.00022 0.00035 0.00013 -3.08329 D5 -0.93332 0.00001 -0.00017 0.00068 0.00052 -0.93281 D6 1.10578 0.00002 -0.00011 0.00077 0.00066 1.10644 D7 1.10092 -0.00002 -0.00028 0.00033 0.00006 1.10098 D8 -3.03217 0.00001 -0.00022 0.00066 0.00044 -3.03173 D9 -0.99306 0.00001 -0.00017 0.00075 0.00058 -0.99248 D10 1.43024 -0.00001 -0.00039 -0.00029 -0.00068 1.42956 D11 -0.58498 -0.00001 -0.00033 -0.00029 -0.00062 -0.58560 D12 -2.71652 -0.00001 -0.00043 -0.00013 -0.00056 -2.71708 D13 -2.70736 0.00001 -0.00035 -0.00001 -0.00036 -2.70772 D14 1.56061 0.00001 -0.00029 -0.00001 -0.00030 1.56030 D15 -0.57093 0.00001 -0.00040 0.00015 -0.00024 -0.57118 D16 -0.67745 -0.00001 -0.00041 -0.00029 -0.00070 -0.67816 D17 -2.69267 -0.00001 -0.00035 -0.00029 -0.00064 -2.69332 D18 1.45897 -0.00001 -0.00046 -0.00013 -0.00059 1.45839 D19 1.17571 -0.00003 0.00024 -0.00070 -0.00045 1.17525 D20 -0.93410 0.00000 0.00030 -0.00044 -0.00014 -0.93424 D21 -2.98800 0.00002 0.00027 -0.00039 -0.00013 -2.98813 D22 -3.10849 0.00000 -0.00010 0.00025 0.00015 -3.10834 D23 -0.91323 -0.00001 -0.00008 0.00006 -0.00002 -0.91325 D24 1.20565 0.00003 -0.00007 0.00056 0.00050 1.20615 D25 -0.97422 -0.00001 -0.00016 0.00028 0.00011 -0.97410 D26 1.22105 -0.00002 -0.00015 0.00009 -0.00006 1.22099 D27 -2.94326 0.00002 -0.00013 0.00059 0.00046 -2.94279 D28 1.03859 -0.00001 -0.00019 0.00027 0.00009 1.03868 D29 -3.04933 -0.00002 -0.00017 0.00008 -0.00009 -3.04941 D30 -0.93045 0.00002 -0.00016 0.00059 0.00043 -0.93001 D31 1.05618 0.00001 -0.00059 0.00158 0.00099 1.05717 D32 -1.02868 0.00002 -0.00055 0.00162 0.00107 -1.02761 D33 -3.12204 0.00001 -0.00046 0.00128 0.00082 -3.12121 D34 -3.03939 0.00000 -0.00059 0.00139 0.00080 -3.03859 D35 1.15893 0.00001 -0.00054 0.00143 0.00088 1.15981 D36 -0.93442 -0.00001 -0.00045 0.00108 0.00063 -0.93379 D37 -1.02463 -0.00001 -0.00070 0.00124 0.00055 -1.02408 D38 -3.10949 0.00000 -0.00065 0.00128 0.00063 -3.10886 D39 1.08034 -0.00002 -0.00056 0.00094 0.00038 1.08072 D40 2.88695 0.00002 -0.00073 0.00116 0.00044 2.88738 D41 0.86984 0.00001 -0.00075 0.00133 0.00058 0.87042 D42 -1.19812 -0.00002 -0.00072 0.00135 0.00063 -1.19749 D43 1.88250 -0.00002 -0.00097 -0.00136 -0.00232 1.88018 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.003781 0.001800 NO RMS Displacement 0.000840 0.001200 YES Predicted change in Energy=-2.942397D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.588250 -2.516034 -0.436408 2 6 0 2.059611 -1.609968 -0.055371 3 1 0 2.413847 -1.799048 0.958843 4 1 0 2.914123 -1.374571 -0.685766 5 6 0 1.065126 -0.464837 -0.061595 6 1 0 0.670162 -0.320470 -1.072142 7 6 0 -0.076025 -0.683602 0.927757 8 1 0 0.269519 -0.385191 1.919736 9 1 0 -0.291464 -1.751280 0.979278 10 6 0 -1.375331 0.045678 0.630274 11 1 0 -2.096091 -0.163056 1.421510 12 6 0 -1.274320 1.536786 0.394991 13 1 0 -0.637278 1.754296 -0.460716 14 1 0 -0.841863 2.018214 1.270643 15 1 0 -2.264416 1.949516 0.213511 16 8 0 1.677609 0.755222 0.359698 17 8 0 2.625384 1.146151 -0.627498 18 1 0 2.180533 1.898353 -1.031038 19 8 0 -1.915688 -0.600153 -0.567295 20 8 0 -3.161808 -0.293816 -0.771145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090103 0.000000 3 H 1.772683 1.090809 0.000000 4 H 1.767216 1.087657 1.770648 0.000000 5 C 2.149779 1.516695 2.154172 2.153136 0.000000 6 H 2.463238 2.151092 3.058027 2.509138 1.094552 7 C 2.826405 2.526982 2.728489 3.467258 1.526074 8 H 3.439616 2.933523 2.742344 3.842062 2.136587 9 H 2.474336 2.572552 2.705810 3.631813 2.139786 10 C 4.059925 3.874287 4.227155 4.706217 2.587496 11 H 4.750025 4.641615 4.819758 5.568718 3.504848 12 C 5.030992 4.606516 5.004827 5.214124 3.112551 13 H 4.815526 4.330796 4.893952 4.738450 2.825249 14 H 5.420228 4.831208 5.026764 5.426413 3.402500 15 H 5.933513 5.607088 6.040977 6.218964 4.121970 16 O 3.367920 2.431529 2.724943 2.675440 1.428695 17 O 3.811005 2.871171 3.351928 2.537874 2.312993 18 H 4.493462 3.643469 4.205334 3.371854 2.787225 19 O 3.995662 4.133376 4.744610 4.892936 3.026432 20 O 5.254841 5.432109 6.028807 6.171892 4.289485 6 7 8 9 10 6 H 0.000000 7 C 2.165239 0.000000 8 H 3.019278 1.092004 0.000000 9 H 2.679602 1.090415 1.750818 0.000000 10 C 2.686322 1.519388 2.133985 2.127353 0.000000 11 H 3.727632 2.143694 2.427691 2.444321 1.090468 12 C 3.063150 2.578735 2.898669 3.481203 1.512932 13 H 2.527429 2.861156 3.326596 3.805553 2.157396 14 H 3.639273 2.829114 2.726325 3.820591 2.141391 15 H 3.926511 3.497501 3.844853 4.263195 2.142140 16 O 2.054807 2.338406 2.391021 3.247104 3.145967 17 O 2.484266 3.614475 3.792560 4.414163 4.335752 18 H 2.684415 3.949105 4.192090 4.844787 4.340107 19 O 2.649474 2.372025 3.317629 2.520929 1.463987 20 O 3.843866 3.544046 4.361560 3.664295 2.295808 11 12 13 14 15 11 H 0.000000 12 C 2.149073 0.000000 13 H 3.057311 1.088745 0.000000 14 H 2.520672 1.088833 1.763267 0.000000 15 H 2.439377 1.087921 1.772081 1.773669 0.000000 16 O 4.026350 3.053845 2.651402 2.961876 4.121562 17 O 5.310817 4.050403 3.323044 4.047868 5.026215 18 H 5.343586 3.755036 2.878555 3.800919 4.616177 19 O 2.044248 2.429786 2.681254 3.374457 2.689254 20 O 2.441432 2.876386 3.265637 3.859602 2.609100 16 17 18 19 20 16 O 0.000000 17 O 1.423256 0.000000 18 H 1.869178 0.962572 0.000000 19 O 3.950714 4.865648 4.820437 0.000000 20 O 5.079296 5.965378 5.780464 1.299313 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.564996 -2.529092 -0.479827 2 6 0 2.046624 -1.627372 -0.101332 3 1 0 2.411261 -1.822093 0.908117 4 1 0 2.895346 -1.395457 -0.740773 5 6 0 1.059640 -0.475786 -0.092401 6 1 0 0.654028 -0.325523 -1.097859 7 6 0 -0.071458 -0.690389 0.909329 8 1 0 0.287421 -0.397503 1.898215 9 1 0 -0.293265 -1.756808 0.959888 10 6 0 -1.369304 0.048299 0.629194 11 1 0 -2.082262 -0.158353 1.428009 12 6 0 -1.261260 1.539487 0.397568 13 1 0 -0.632697 1.755672 -0.464719 14 1 0 -0.815619 2.015203 1.269724 15 1 0 -2.250659 1.959241 0.228844 16 8 0 1.684894 0.738871 0.325732 17 8 0 2.623784 1.126883 -0.671058 18 1 0 2.179247 1.883288 -1.067018 19 8 0 -1.927615 -0.590054 -0.564142 20 8 0 -3.173969 -0.274952 -0.752626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7189119 0.8914620 0.7792786 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 497.0691291649 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 497.0570686148 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 -0.000030 -0.000049 Ang= -0.01 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) = -497.864381301 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0057 = 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 0.000003488 0.000003115 0.000001775 2 6 0.000003152 0.000001042 0.000000700 3 1 -0.000001964 -0.000002685 -0.000008089 4 1 -0.000011412 -0.000005431 0.000005245 5 6 -0.000004352 -0.000023247 -0.000013936 6 1 -0.000000442 0.000000706 0.000007360 7 6 0.000000302 -0.000008311 -0.000009435 8 1 -0.000004238 -0.000001633 -0.000009743 9 1 0.000002402 0.000005667 0.000000646 10 6 -0.000036777 0.000015751 -0.000015693 11 1 0.000002844 -0.000007377 0.000004316 12 6 -0.000012636 0.000004393 0.000014136 13 1 0.000002278 -0.000002355 -0.000000973 14 1 0.000000904 -0.000009408 -0.000009787 15 1 0.000012277 0.000004306 -0.000001013 16 8 0.000001610 0.000019451 0.000012735 17 8 -0.000027881 0.000040763 -0.000024685 18 1 0.000024181 -0.000033299 0.000016472 19 8 -0.000013694 -0.000000230 0.000003652 20 8 0.000059960 -0.000001218 0.000026317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059960 RMS 0.000015352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062133 RMS 0.000012238 Search for a local minimum. Step number 7 out of a maximum of 105 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= -2.91D-07 DEPred=-2.94D-07 R= 9.89D-01 Trust test= 9.89D-01 RLast= 4.34D-03 DXMaxT set to 6.62D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00346 0.00369 0.00402 0.00438 0.00551 Eigenvalues --- 0.00605 0.01151 0.03380 0.03798 0.04277 Eigenvalues --- 0.04754 0.05156 0.05289 0.05596 0.05661 Eigenvalues --- 0.05716 0.05758 0.07625 0.07962 0.08949 Eigenvalues --- 0.12713 0.15447 0.15981 0.15997 0.16003 Eigenvalues --- 0.16012 0.16109 0.16430 0.16820 0.17320 Eigenvalues --- 0.19488 0.20476 0.24894 0.25404 0.28512 Eigenvalues --- 0.29678 0.30257 0.31266 0.32182 0.33879 Eigenvalues --- 0.33944 0.34055 0.34071 0.34109 0.34160 Eigenvalues --- 0.34308 0.34389 0.34463 0.35282 0.36557 Eigenvalues --- 0.37824 0.42353 0.51691 0.59266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.41496948D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90749 0.07583 0.00511 0.01328 -0.00171 Iteration 1 RMS(Cart)= 0.00033096 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06000 -0.00001 0.00000 -0.00003 -0.00002 2.05997 R2 2.06133 -0.00001 0.00000 -0.00003 -0.00003 2.06131 R3 2.05537 -0.00001 0.00000 -0.00004 -0.00004 2.05534 R4 2.86614 0.00000 0.00002 -0.00003 -0.00001 2.86613 R5 2.06840 -0.00001 0.00000 -0.00003 -0.00003 2.06838 R6 2.88386 -0.00001 0.00001 -0.00004 -0.00002 2.88384 R7 2.69984 0.00002 -0.00002 0.00007 0.00005 2.69989 R8 2.06359 -0.00001 0.00000 -0.00004 -0.00003 2.06355 R9 2.06059 -0.00001 0.00000 -0.00002 -0.00002 2.06056 R10 2.87123 -0.00001 -0.00002 0.00002 0.00000 2.87123 R11 2.06069 0.00000 0.00000 -0.00001 0.00000 2.06068 R12 2.85903 0.00000 0.00001 -0.00001 -0.00001 2.85902 R13 2.76653 -0.00004 0.00000 -0.00010 -0.00011 2.76643 R14 2.05743 0.00000 0.00000 0.00000 0.00000 2.05743 R15 2.05760 -0.00001 0.00000 -0.00005 -0.00004 2.05755 R16 2.05587 -0.00001 0.00000 -0.00003 -0.00003 2.05584 R17 2.68956 0.00000 0.00000 -0.00002 -0.00001 2.68955 R18 1.81900 -0.00004 -0.00001 -0.00009 -0.00009 1.81890 R19 2.45535 -0.00006 -0.00006 -0.00002 -0.00008 2.45527 A1 1.89794 0.00000 -0.00001 -0.00002 -0.00003 1.89792 A2 1.89337 0.00000 -0.00001 -0.00001 -0.00002 1.89335 A3 1.92047 0.00000 0.00001 -0.00002 -0.00001 1.92046 A4 1.89787 0.00000 0.00000 0.00001 0.00001 1.89787 A5 1.92583 0.00000 -0.00001 0.00004 0.00003 1.92586 A6 1.92768 0.00000 0.00002 0.00001 0.00002 1.92771 A7 1.91769 0.00000 0.00000 0.00003 0.00002 1.91771 A8 1.95996 0.00000 -0.00002 0.00003 0.00001 1.95997 A9 1.94170 0.00001 0.00002 0.00004 0.00006 1.94176 A10 1.92583 0.00000 -0.00001 -0.00003 -0.00004 1.92579 A11 1.89052 0.00000 0.00000 -0.00004 -0.00004 1.89048 A12 1.82535 -0.00001 0.00001 -0.00003 -0.00002 1.82533 A13 1.88928 0.00001 -0.00001 0.00001 0.00000 1.88928 A14 1.89519 0.00000 0.00002 0.00000 0.00001 1.89520 A15 2.03054 -0.00002 -0.00001 -0.00003 -0.00004 2.03050 A16 1.86207 0.00000 0.00000 0.00000 0.00000 1.86206 A17 1.89367 0.00000 -0.00003 0.00003 0.00000 1.89367 A18 1.88627 0.00001 0.00003 -0.00001 0.00002 1.88629 A19 1.90846 0.00000 0.00001 -0.00001 0.00000 1.90846 A20 2.03355 -0.00001 -0.00002 -0.00003 -0.00004 2.03351 A21 1.83802 -0.00002 0.00001 -0.00014 -0.00013 1.83789 A22 1.92370 0.00000 0.00001 0.00007 0.00008 1.92379 A23 1.83915 0.00000 0.00002 0.00000 0.00002 1.83917 A24 1.90944 0.00001 -0.00003 0.00010 0.00007 1.90951 A25 1.93713 -0.00001 0.00001 -0.00008 -0.00007 1.93706 A26 1.91476 -0.00001 0.00001 -0.00005 -0.00004 1.91472 A27 1.91674 0.00002 0.00000 0.00013 0.00013 1.91686 A28 1.88741 0.00000 -0.00001 -0.00002 -0.00003 1.88738 A29 1.90245 0.00000 0.00002 -0.00005 -0.00003 1.90242 A30 1.90485 0.00000 -0.00003 0.00007 0.00004 1.90489 A31 1.89179 0.00000 0.00003 -0.00003 0.00000 1.89179 A32 1.76978 0.00001 0.00004 -0.00001 0.00004 1.76982 A33 1.95878 -0.00005 0.00000 -0.00011 -0.00011 1.95867 D1 -0.98890 0.00000 -0.00005 0.00007 0.00002 -0.98888 D2 1.16158 0.00000 -0.00008 0.00007 0.00000 1.16158 D3 -3.08236 0.00000 -0.00006 0.00008 0.00002 -3.08234 D4 -3.08329 0.00000 -0.00005 0.00009 0.00005 -3.08324 D5 -0.93281 0.00000 -0.00007 0.00009 0.00002 -0.93279 D6 1.10644 0.00000 -0.00005 0.00010 0.00004 1.10648 D7 1.10098 0.00000 -0.00005 0.00005 0.00001 1.10098 D8 -3.03173 0.00000 -0.00007 0.00005 -0.00002 -3.03175 D9 -0.99248 0.00000 -0.00006 0.00006 0.00000 -0.99248 D10 1.42956 0.00000 -0.00015 -0.00002 -0.00018 1.42939 D11 -0.58560 0.00000 -0.00016 -0.00002 -0.00018 -0.58578 D12 -2.71708 0.00000 -0.00020 0.00001 -0.00020 -2.71728 D13 -2.70772 0.00000 -0.00018 0.00001 -0.00016 -2.70788 D14 1.56030 0.00000 -0.00018 0.00001 -0.00017 1.56013 D15 -0.57118 0.00000 -0.00022 0.00004 -0.00019 -0.57136 D16 -0.67816 0.00000 -0.00018 -0.00006 -0.00024 -0.67840 D17 -2.69332 -0.00001 -0.00018 -0.00007 -0.00025 -2.69357 D18 1.45839 -0.00001 -0.00023 -0.00004 -0.00026 1.45812 D19 1.17525 0.00001 0.00008 0.00034 0.00042 1.17567 D20 -0.93424 0.00000 0.00007 0.00031 0.00038 -0.93386 D21 -2.98813 0.00001 0.00008 0.00038 0.00046 -2.98767 D22 -3.10834 0.00000 0.00000 -0.00011 -0.00011 -3.10845 D23 -0.91325 0.00000 0.00001 -0.00004 -0.00003 -0.91328 D24 1.20615 0.00000 -0.00003 -0.00003 -0.00007 1.20609 D25 -0.97410 0.00000 -0.00004 -0.00009 -0.00013 -0.97423 D26 1.22099 0.00000 -0.00003 -0.00002 -0.00005 1.22094 D27 -2.94279 0.00000 -0.00007 -0.00001 -0.00009 -2.94288 D28 1.03868 0.00000 -0.00004 -0.00008 -0.00012 1.03856 D29 -3.04941 0.00000 -0.00003 -0.00001 -0.00004 -3.04945 D30 -0.93001 0.00000 -0.00007 0.00000 -0.00008 -0.93009 D31 1.05717 -0.00001 -0.00018 0.00027 0.00009 1.05726 D32 -1.02761 0.00000 -0.00019 0.00038 0.00020 -1.02741 D33 -3.12121 -0.00001 -0.00015 0.00024 0.00009 -3.12112 D34 -3.03859 -0.00001 -0.00017 0.00030 0.00012 -3.03847 D35 1.15981 0.00000 -0.00018 0.00041 0.00023 1.16005 D36 -0.93379 0.00000 -0.00014 0.00027 0.00013 -0.93367 D37 -1.02408 0.00001 -0.00016 0.00040 0.00024 -1.02384 D38 -3.10886 0.00001 -0.00016 0.00051 0.00034 -3.10851 D39 1.08072 0.00001 -0.00013 0.00037 0.00024 1.08096 D40 2.88738 0.00000 -0.00014 0.00049 0.00035 2.88773 D41 0.87042 0.00001 -0.00017 0.00056 0.00040 0.87082 D42 -1.19749 -0.00001 -0.00018 0.00043 0.00025 -1.19724 D43 1.88018 0.00000 0.00026 -0.00004 0.00022 1.88040 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001585 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-2.686593D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5167 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0946 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5261 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4287 -DE/DX = 0.0 ! ! R8 R(7,8) 1.092 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0904 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5194 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0905 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5129 -DE/DX = 0.0 ! ! R13 R(10,19) 1.464 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0887 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0888 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0879 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4233 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9626 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2993 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.7442 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4822 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.035 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7399 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.3419 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.448 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.8754 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.2974 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.251 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.3419 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.319 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.5851 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.2477 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.5864 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.3413 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.6886 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.4991 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.0755 -DE/DX = 0.0 ! ! A19 A(7,10,11) 109.3466 -DE/DX = 0.0 ! ! A20 A(7,10,12) 116.5138 -DE/DX = 0.0 ! ! A21 A(7,10,19) 105.3108 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.22 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.3756 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.403 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.9892 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.7077 -DE/DX = 0.0 ! ! A27 A(10,12,15) 109.821 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.1406 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.0021 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.1397 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.3915 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.4011 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.2297 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -56.66 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 66.5534 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -176.6064 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -176.6593 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -53.4459 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 63.3943 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 63.0814 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -173.7052 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -56.865 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 81.9079 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -33.5523 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -155.6773 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -155.1409 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 89.3988 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -32.7261 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -38.8555 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -154.3157 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 83.5593 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 67.337 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -53.5277 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -171.207 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -178.095 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -52.3255 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 69.1074 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -55.812 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 69.9575 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -168.6096 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 59.5118 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -174.7186 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -53.2858 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 60.5716 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -58.8775 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -178.8322 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -174.0985 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 66.4524 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -53.5023 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -58.6752 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) -178.1243 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 61.921 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 165.4348 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 49.8717 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -68.6111 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 107.7264 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.588250 -2.516034 -0.436408 2 6 0 2.059611 -1.609968 -0.055371 3 1 0 2.413847 -1.799048 0.958843 4 1 0 2.914123 -1.374571 -0.685766 5 6 0 1.065126 -0.464837 -0.061595 6 1 0 0.670162 -0.320470 -1.072142 7 6 0 -0.076025 -0.683602 0.927757 8 1 0 0.269519 -0.385191 1.919736 9 1 0 -0.291464 -1.751280 0.979278 10 6 0 -1.375331 0.045678 0.630274 11 1 0 -2.096091 -0.163056 1.421510 12 6 0 -1.274320 1.536786 0.394991 13 1 0 -0.637278 1.754296 -0.460716 14 1 0 -0.841863 2.018214 1.270643 15 1 0 -2.264416 1.949516 0.213511 16 8 0 1.677609 0.755222 0.359698 17 8 0 2.625384 1.146151 -0.627498 18 1 0 2.180533 1.898353 -1.031038 19 8 0 -1.915688 -0.600153 -0.567295 20 8 0 -3.161808 -0.293816 -0.771145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090103 0.000000 3 H 1.772683 1.090809 0.000000 4 H 1.767216 1.087657 1.770648 0.000000 5 C 2.149779 1.516695 2.154172 2.153136 0.000000 6 H 2.463238 2.151092 3.058027 2.509138 1.094552 7 C 2.826405 2.526982 2.728489 3.467258 1.526074 8 H 3.439616 2.933523 2.742344 3.842062 2.136587 9 H 2.474336 2.572552 2.705810 3.631813 2.139786 10 C 4.059925 3.874287 4.227155 4.706217 2.587496 11 H 4.750025 4.641615 4.819758 5.568718 3.504848 12 C 5.030992 4.606516 5.004827 5.214124 3.112551 13 H 4.815526 4.330796 4.893952 4.738450 2.825249 14 H 5.420228 4.831208 5.026764 5.426413 3.402500 15 H 5.933513 5.607088 6.040977 6.218964 4.121970 16 O 3.367920 2.431529 2.724943 2.675440 1.428695 17 O 3.811005 2.871171 3.351928 2.537874 2.312993 18 H 4.493462 3.643469 4.205334 3.371854 2.787225 19 O 3.995662 4.133376 4.744610 4.892936 3.026432 20 O 5.254841 5.432109 6.028807 6.171892 4.289485 6 7 8 9 10 6 H 0.000000 7 C 2.165239 0.000000 8 H 3.019278 1.092004 0.000000 9 H 2.679602 1.090415 1.750818 0.000000 10 C 2.686322 1.519388 2.133985 2.127353 0.000000 11 H 3.727632 2.143694 2.427691 2.444321 1.090468 12 C 3.063150 2.578735 2.898669 3.481203 1.512932 13 H 2.527429 2.861156 3.326596 3.805553 2.157396 14 H 3.639273 2.829114 2.726325 3.820591 2.141391 15 H 3.926511 3.497501 3.844853 4.263195 2.142140 16 O 2.054807 2.338406 2.391021 3.247104 3.145967 17 O 2.484266 3.614475 3.792560 4.414163 4.335752 18 H 2.684415 3.949105 4.192090 4.844787 4.340107 19 O 2.649474 2.372025 3.317629 2.520929 1.463987 20 O 3.843866 3.544046 4.361560 3.664295 2.295808 11 12 13 14 15 11 H 0.000000 12 C 2.149073 0.000000 13 H 3.057311 1.088745 0.000000 14 H 2.520672 1.088833 1.763267 0.000000 15 H 2.439377 1.087921 1.772081 1.773669 0.000000 16 O 4.026350 3.053845 2.651402 2.961876 4.121562 17 O 5.310817 4.050403 3.323044 4.047868 5.026215 18 H 5.343586 3.755036 2.878555 3.800919 4.616177 19 O 2.044248 2.429786 2.681254 3.374457 2.689254 20 O 2.441432 2.876386 3.265637 3.859602 2.609100 16 17 18 19 20 16 O 0.000000 17 O 1.423256 0.000000 18 H 1.869178 0.962572 0.000000 19 O 3.950714 4.865648 4.820437 0.000000 20 O 5.079296 5.965378 5.780464 1.299313 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.564996 -2.529092 -0.479827 2 6 0 2.046624 -1.627372 -0.101332 3 1 0 2.411261 -1.822093 0.908117 4 1 0 2.895346 -1.395457 -0.740773 5 6 0 1.059640 -0.475786 -0.092401 6 1 0 0.654028 -0.325523 -1.097859 7 6 0 -0.071458 -0.690389 0.909329 8 1 0 0.287421 -0.397503 1.898215 9 1 0 -0.293265 -1.756808 0.959888 10 6 0 -1.369304 0.048299 0.629194 11 1 0 -2.082262 -0.158353 1.428009 12 6 0 -1.261260 1.539487 0.397568 13 1 0 -0.632697 1.755672 -0.464719 14 1 0 -0.815619 2.015203 1.269724 15 1 0 -2.250659 1.959241 0.228844 16 8 0 1.684894 0.738871 0.325732 17 8 0 2.623784 1.126883 -0.671058 18 1 0 2.179247 1.883288 -1.067018 19 8 0 -1.927615 -0.590054 -0.564142 20 8 0 -3.173969 -0.274952 -0.752626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7189119 0.8914620 0.7792786 ********************************************************************** 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37334 -19.32258 -19.31937 -19.31704 -10.36190 Alpha occ. eigenvalues -- -10.35233 -10.30664 -10.28989 -10.27975 -1.30886 Alpha occ. eigenvalues -- -1.24389 -1.03091 -0.99368 -0.88645 -0.85652 Alpha occ. eigenvalues -- -0.80533 -0.72858 -0.68569 -0.63522 -0.62240 Alpha occ. eigenvalues -- -0.60325 -0.59710 -0.58392 -0.54472 -0.53894 Alpha occ. eigenvalues -- -0.50500 -0.49505 -0.49287 -0.48877 -0.47597 Alpha occ. eigenvalues -- -0.46406 -0.44379 -0.42443 -0.39470 -0.36893 Alpha occ. eigenvalues -- -0.36635 -0.36147 Alpha virt. eigenvalues -- 0.02920 0.03212 0.03676 0.04502 0.05134 Alpha virt. eigenvalues -- 0.05441 0.05723 0.06132 0.07739 0.07874 Alpha virt. eigenvalues -- 0.08018 0.09546 0.10098 0.10725 0.11081 Alpha virt. eigenvalues -- 0.11518 0.11891 0.12211 0.12978 0.13414 Alpha virt. eigenvalues -- 0.13582 0.13737 0.13871 0.14884 0.14985 Alpha virt. eigenvalues -- 0.15254 0.15564 0.16323 0.16632 0.18331 Alpha virt. eigenvalues -- 0.18674 0.19099 0.19576 0.20005 0.20501 Alpha virt. eigenvalues -- 0.21109 0.21288 0.21959 0.22265 0.22348 Alpha virt. eigenvalues -- 0.23021 0.23811 0.24552 0.24710 0.25429 Alpha virt. eigenvalues -- 0.25802 0.26284 0.27032 0.27132 0.27692 Alpha virt. eigenvalues -- 0.28082 0.28446 0.28793 0.29193 0.30279 Alpha virt. eigenvalues -- 0.31359 0.31994 0.32254 0.32625 0.33432 Alpha virt. eigenvalues -- 0.34171 0.34254 0.34756 0.35303 0.35558 Alpha virt. eigenvalues -- 0.36154 0.36571 0.37037 0.37491 0.38122 Alpha virt. eigenvalues -- 0.38251 0.38787 0.39131 0.39662 0.40084 Alpha virt. eigenvalues -- 0.40685 0.40950 0.41469 0.41950 0.42648 Alpha virt. eigenvalues -- 0.42978 0.43302 0.43875 0.44452 0.44610 Alpha virt. eigenvalues -- 0.44896 0.46029 0.46242 0.46368 0.47188 Alpha virt. eigenvalues -- 0.47773 0.48451 0.48899 0.49458 0.49778 Alpha virt. eigenvalues -- 0.50433 0.50905 0.51414 0.52005 0.52392 Alpha virt. eigenvalues -- 0.53100 0.53486 0.54406 0.54995 0.55354 Alpha virt. eigenvalues -- 0.56163 0.56622 0.56817 0.57576 0.58087 Alpha virt. eigenvalues -- 0.59467 0.60314 0.60600 0.60859 0.61673 Alpha virt. eigenvalues -- 0.62044 0.62609 0.62675 0.64764 0.65119 Alpha virt. eigenvalues -- 0.65564 0.66419 0.67089 0.67619 0.68972 Alpha virt. eigenvalues -- 0.69406 0.71186 0.71402 0.72134 0.73147 Alpha virt. eigenvalues -- 0.73419 0.74024 0.74655 0.75410 0.76311 Alpha virt. eigenvalues -- 0.76414 0.77175 0.77934 0.79102 0.79769 Alpha virt. eigenvalues -- 0.80598 0.81037 0.81579 0.82408 0.83068 Alpha virt. eigenvalues -- 0.84250 0.84365 0.84883 0.85315 0.86147 Alpha virt. eigenvalues -- 0.86387 0.87030 0.87306 0.88146 0.88411 Alpha virt. eigenvalues -- 0.89402 0.89928 0.90921 0.91160 0.91849 Alpha virt. eigenvalues -- 0.92027 0.92802 0.93768 0.94141 0.94745 Alpha virt. eigenvalues -- 0.95763 0.96718 0.97101 0.97530 0.97780 Alpha virt. eigenvalues -- 0.98641 0.99161 0.99476 1.00719 1.00847 Alpha virt. eigenvalues -- 1.01576 1.02349 1.02526 1.03003 1.03979 Alpha virt. eigenvalues -- 1.04071 1.04816 1.06110 1.06376 1.07187 Alpha virt. eigenvalues -- 1.07985 1.08908 1.09634 1.10137 1.10802 Alpha virt. eigenvalues -- 1.11897 1.12645 1.13256 1.13886 1.14456 Alpha virt. eigenvalues -- 1.14662 1.16197 1.17103 1.17293 1.18057 Alpha virt. eigenvalues -- 1.18449 1.19263 1.19888 1.21284 1.21566 Alpha virt. eigenvalues -- 1.22322 1.22764 1.24425 1.24651 1.25817 Alpha virt. eigenvalues -- 1.26658 1.27299 1.28408 1.29347 1.30637 Alpha virt. eigenvalues -- 1.31040 1.31356 1.32447 1.34245 1.35203 Alpha virt. eigenvalues -- 1.35350 1.36121 1.36240 1.37799 1.38388 Alpha virt. eigenvalues -- 1.38805 1.39425 1.40259 1.40700 1.41136 Alpha virt. eigenvalues -- 1.42777 1.43989 1.44282 1.45172 1.46513 Alpha virt. eigenvalues -- 1.46987 1.48272 1.48946 1.49617 1.50558 Alpha virt. eigenvalues -- 1.51125 1.51166 1.52741 1.53232 1.53253 Alpha virt. eigenvalues -- 1.54259 1.55181 1.55436 1.56915 1.57709 Alpha virt. eigenvalues -- 1.58073 1.58416 1.59197 1.60154 1.60702 Alpha virt. eigenvalues -- 1.60961 1.61865 1.63782 1.64163 1.64522 Alpha virt. eigenvalues -- 1.65495 1.66325 1.66905 1.67871 1.68045 Alpha virt. eigenvalues -- 1.68700 1.70181 1.70954 1.71711 1.72897 Alpha virt. eigenvalues -- 1.74081 1.74504 1.74854 1.76102 1.76448 Alpha virt. eigenvalues -- 1.77578 1.78511 1.80107 1.80440 1.81007 Alpha virt. eigenvalues -- 1.81986 1.83511 1.83866 1.84423 1.85084 Alpha virt. eigenvalues -- 1.85766 1.86161 1.87495 1.87987 1.89299 Alpha virt. eigenvalues -- 1.90303 1.92248 1.93195 1.93735 1.95053 Alpha virt. eigenvalues -- 1.95867 1.97439 1.97880 1.98345 1.99953 Alpha virt. eigenvalues -- 2.01064 2.02167 2.02979 2.05116 2.06175 Alpha virt. eigenvalues -- 2.07337 2.07980 2.09153 2.09913 2.10326 Alpha virt. eigenvalues -- 2.10954 2.12107 2.12590 2.13991 2.15176 Alpha virt. eigenvalues -- 2.16100 2.16326 2.17815 2.18901 2.19308 Alpha virt. eigenvalues -- 2.19991 2.22071 2.22664 2.23291 2.24383 Alpha virt. eigenvalues -- 2.25968 2.26561 2.28415 2.28992 2.29514 Alpha virt. eigenvalues -- 2.31242 2.32050 2.33387 2.34800 2.35235 Alpha virt. eigenvalues -- 2.37373 2.39804 2.40075 2.41299 2.41886 Alpha virt. eigenvalues -- 2.43547 2.44836 2.45292 2.46448 2.48208 Alpha virt. eigenvalues -- 2.48846 2.50284 2.52276 2.52884 2.53649 Alpha virt. eigenvalues -- 2.56504 2.57960 2.60818 2.61218 2.63580 Alpha virt. eigenvalues -- 2.65634 2.66141 2.69389 2.69913 2.71302 Alpha virt. eigenvalues -- 2.72782 2.73572 2.75639 2.77025 2.77915 Alpha virt. eigenvalues -- 2.80930 2.82976 2.85179 2.87348 2.89908 Alpha virt. eigenvalues -- 2.91022 2.92114 2.94141 2.96313 2.98529 Alpha virt. eigenvalues -- 3.00692 3.03188 3.05058 3.05604 3.09879 Alpha virt. eigenvalues -- 3.11709 3.12848 3.15063 3.17764 3.19851 Alpha virt. eigenvalues -- 3.22378 3.23486 3.24790 3.27179 3.28028 Alpha virt. eigenvalues -- 3.29319 3.29517 3.30500 3.33397 3.34651 Alpha virt. eigenvalues -- 3.36247 3.39012 3.40397 3.42301 3.44273 Alpha virt. eigenvalues -- 3.44969 3.46028 3.48013 3.48294 3.50173 Alpha virt. eigenvalues -- 3.51030 3.51380 3.52452 3.53910 3.55043 Alpha virt. eigenvalues -- 3.57016 3.57394 3.59069 3.59457 3.60997 Alpha virt. eigenvalues -- 3.62347 3.64333 3.64827 3.65760 3.67266 Alpha virt. eigenvalues -- 3.68340 3.70203 3.70898 3.72664 3.74085 Alpha virt. eigenvalues -- 3.75577 3.76280 3.77414 3.78950 3.79547 Alpha virt. eigenvalues -- 3.79922 3.81034 3.82952 3.83940 3.87785 Alpha virt. eigenvalues -- 3.89382 3.89937 3.91343 3.93038 3.93583 Alpha virt. eigenvalues -- 3.95883 3.97129 3.98405 4.01718 4.02494 Alpha virt. eigenvalues -- 4.03581 4.03916 4.04973 4.05962 4.07300 Alpha virt. eigenvalues -- 4.07745 4.09531 4.10293 4.10764 4.12389 Alpha virt. eigenvalues -- 4.14411 4.15611 4.15638 4.16818 4.18689 Alpha virt. eigenvalues -- 4.20248 4.24356 4.24854 4.25731 4.26381 Alpha virt. eigenvalues -- 4.29705 4.30754 4.31317 4.31818 4.33355 Alpha virt. eigenvalues -- 4.35257 4.36217 4.36942 4.38870 4.40741 Alpha virt. eigenvalues -- 4.43691 4.43877 4.47608 4.48891 4.50310 Alpha virt. eigenvalues -- 4.52132 4.52605 4.55411 4.57032 4.58865 Alpha virt. eigenvalues -- 4.60037 4.60635 4.62142 4.63181 4.63786 Alpha virt. eigenvalues -- 4.65938 4.66972 4.68096 4.69558 4.73008 Alpha virt. eigenvalues -- 4.73340 4.75272 4.75675 4.76886 4.78479 Alpha virt. eigenvalues -- 4.79306 4.81448 4.84478 4.85321 4.89098 Alpha virt. eigenvalues -- 4.90844 4.92054 4.93264 4.96117 4.97893 Alpha virt. eigenvalues -- 4.98893 5.00015 5.01578 5.04476 5.05036 Alpha virt. eigenvalues -- 5.06887 5.09927 5.10824 5.12608 5.14185 Alpha virt. eigenvalues -- 5.14561 5.15553 5.16759 5.19110 5.19249 Alpha virt. eigenvalues -- 5.20165 5.21642 5.22899 5.24486 5.27390 Alpha virt. eigenvalues -- 5.28178 5.28779 5.33027 5.33666 5.34258 Alpha virt. eigenvalues -- 5.36757 5.40237 5.41648 5.45759 5.47600 Alpha virt. eigenvalues -- 5.52388 5.54188 5.55179 5.58569 5.59662 Alpha virt. eigenvalues -- 5.62378 5.63895 5.68828 5.72588 5.76220 Alpha virt. eigenvalues -- 5.77489 5.79192 5.81709 5.86048 5.88225 Alpha virt. eigenvalues -- 5.91825 5.93637 5.95275 5.96404 5.99373 Alpha virt. eigenvalues -- 6.01181 6.02464 6.05233 6.07115 6.12569 Alpha virt. eigenvalues -- 6.15593 6.19571 6.22586 6.24262 6.25454 Alpha virt. eigenvalues -- 6.29953 6.31313 6.37133 6.41533 6.43172 Alpha virt. eigenvalues -- 6.45164 6.46192 6.49492 6.50231 6.56562 Alpha virt. eigenvalues -- 6.57120 6.59028 6.59847 6.63397 6.63877 Alpha virt. eigenvalues -- 6.68519 6.69787 6.70584 6.73530 6.76671 Alpha virt. eigenvalues -- 6.79183 6.80328 6.82683 6.90169 6.91080 Alpha virt. eigenvalues -- 6.93485 6.95378 6.96777 6.99992 7.02680 Alpha virt. eigenvalues -- 7.04269 7.09342 7.12925 7.17970 7.19338 Alpha virt. eigenvalues -- 7.21454 7.26973 7.28028 7.30258 7.35728 Alpha virt. eigenvalues -- 7.38390 7.46730 7.48332 7.62219 7.72793 Alpha virt. eigenvalues -- 7.78581 7.83174 7.96715 8.22203 8.31218 Alpha virt. eigenvalues -- 8.37257 13.38310 14.96873 15.22303 15.60387 Alpha virt. eigenvalues -- 17.44503 17.63204 18.07653 18.49401 19.03717 Beta occ. eigenvalues -- -19.36441 -19.31936 -19.31704 -19.30578 -10.36224 Beta occ. eigenvalues -- -10.35233 -10.30663 -10.28965 -10.27975 -1.28038 Beta occ. eigenvalues -- -1.24388 -1.03029 -0.96949 -0.87626 -0.84910 Beta occ. eigenvalues -- -0.80445 -0.72505 -0.68108 -0.63330 -0.61055 Beta occ. eigenvalues -- -0.59623 -0.58154 -0.56388 -0.53945 -0.51852 Beta occ. eigenvalues -- -0.50200 -0.49347 -0.49055 -0.47691 -0.47468 Beta occ. eigenvalues -- -0.45146 -0.44071 -0.41871 -0.39463 -0.36375 Beta occ. eigenvalues -- -0.34871 Beta virt. eigenvalues -- -0.03202 0.02944 0.03250 0.03701 0.04523 Beta virt. eigenvalues -- 0.05179 0.05478 0.05759 0.06140 0.07738 Beta virt. eigenvalues -- 0.07895 0.08057 0.09612 0.10130 0.10749 Beta virt. eigenvalues -- 0.11122 0.11554 0.11989 0.12300 0.13031 Beta virt. eigenvalues -- 0.13424 0.13664 0.13814 0.13930 0.14899 Beta virt. eigenvalues -- 0.15107 0.15298 0.15711 0.16413 0.16676 Beta virt. eigenvalues -- 0.18341 0.18882 0.19138 0.19606 0.20176 Beta virt. eigenvalues -- 0.20539 0.21143 0.21662 0.22000 0.22297 Beta virt. eigenvalues -- 0.22576 0.23084 0.23864 0.24705 0.24952 Beta virt. eigenvalues -- 0.25624 0.26011 0.26421 0.27132 0.27211 Beta virt. eigenvalues -- 0.27695 0.28127 0.28772 0.28808 0.29302 Beta virt. eigenvalues -- 0.30448 0.31457 0.32007 0.32303 0.32853 Beta virt. eigenvalues -- 0.33441 0.34173 0.34266 0.34845 0.35382 Beta virt. eigenvalues -- 0.35607 0.36203 0.36612 0.37063 0.37533 Beta virt. eigenvalues -- 0.38138 0.38296 0.38817 0.39164 0.39714 Beta virt. eigenvalues -- 0.40118 0.40688 0.40974 0.41496 0.41956 Beta virt. eigenvalues -- 0.42675 0.43020 0.43340 0.43902 0.44497 Beta virt. eigenvalues -- 0.44655 0.44905 0.46048 0.46253 0.46399 Beta virt. eigenvalues -- 0.47195 0.47798 0.48494 0.48933 0.49476 Beta virt. eigenvalues -- 0.49845 0.50443 0.50933 0.51434 0.52031 Beta virt. eigenvalues -- 0.52419 0.53167 0.53554 0.54436 0.55011 Beta virt. eigenvalues -- 0.55402 0.56198 0.56679 0.56851 0.57632 Beta virt. eigenvalues -- 0.58107 0.59496 0.60333 0.60617 0.60932 Beta virt. eigenvalues -- 0.61924 0.62090 0.62640 0.62714 0.64805 Beta virt. eigenvalues -- 0.65191 0.65593 0.66469 0.67116 0.67656 Beta virt. eigenvalues -- 0.69076 0.69451 0.71324 0.71471 0.72182 Beta virt. eigenvalues -- 0.73262 0.73489 0.74102 0.74699 0.75413 Beta virt. eigenvalues -- 0.76354 0.76492 0.77235 0.78561 0.79307 Beta virt. eigenvalues -- 0.79857 0.80652 0.81100 0.81667 0.82436 Beta virt. eigenvalues -- 0.83134 0.84371 0.84500 0.84903 0.85418 Beta virt. eigenvalues -- 0.86195 0.86455 0.87078 0.87423 0.88278 Beta virt. eigenvalues -- 0.88469 0.89476 0.90027 0.90997 0.91201 Beta virt. eigenvalues -- 0.91941 0.92066 0.92833 0.93813 0.94169 Beta virt. eigenvalues -- 0.94787 0.95902 0.96795 0.97155 0.97649 Beta virt. eigenvalues -- 0.97856 0.98687 0.99240 0.99511 1.00779 Beta virt. eigenvalues -- 1.00894 1.01611 1.02553 1.02600 1.03207 Beta virt. eigenvalues -- 1.04061 1.04158 1.04884 1.06181 1.06395 Beta virt. eigenvalues -- 1.07245 1.08039 1.08926 1.09705 1.10180 Beta virt. eigenvalues -- 1.10850 1.12022 1.12763 1.13293 1.13983 Beta virt. eigenvalues -- 1.14464 1.14684 1.16221 1.17174 1.17301 Beta virt. eigenvalues -- 1.18099 1.18459 1.19362 1.19922 1.21302 Beta virt. eigenvalues -- 1.21571 1.22329 1.22795 1.24478 1.24763 Beta virt. eigenvalues -- 1.25984 1.26705 1.27392 1.28429 1.29362 Beta virt. eigenvalues -- 1.30700 1.31152 1.31383 1.32562 1.34299 Beta virt. eigenvalues -- 1.35248 1.35380 1.36172 1.36331 1.37918 Beta virt. eigenvalues -- 1.38577 1.38897 1.39469 1.40453 1.40947 Beta virt. eigenvalues -- 1.41167 1.42908 1.44093 1.44347 1.45241 Beta virt. eigenvalues -- 1.46562 1.47085 1.48275 1.49014 1.49835 Beta virt. eigenvalues -- 1.50623 1.51168 1.51288 1.52798 1.53267 Beta virt. eigenvalues -- 1.53413 1.54316 1.55255 1.55562 1.57013 Beta virt. eigenvalues -- 1.57784 1.58154 1.58523 1.59275 1.60235 Beta virt. eigenvalues -- 1.60753 1.61036 1.61910 1.63827 1.64190 Beta virt. eigenvalues -- 1.64580 1.65641 1.66376 1.66957 1.67907 Beta virt. eigenvalues -- 1.68121 1.68780 1.70199 1.71044 1.71768 Beta virt. eigenvalues -- 1.72930 1.74189 1.74573 1.74903 1.76199 Beta virt. eigenvalues -- 1.76590 1.77618 1.78584 1.80214 1.80502 Beta virt. eigenvalues -- 1.81032 1.82038 1.83640 1.84035 1.84497 Beta virt. eigenvalues -- 1.85155 1.85870 1.86210 1.87535 1.88125 Beta virt. eigenvalues -- 1.89401 1.90345 1.92417 1.93302 1.93873 Beta virt. eigenvalues -- 1.95124 1.95955 1.97545 1.98063 1.98473 Beta virt. eigenvalues -- 2.00012 2.01294 2.02256 2.03362 2.05262 Beta virt. eigenvalues -- 2.06341 2.07463 2.08177 2.09311 2.09994 Beta virt. eigenvalues -- 2.10530 2.11603 2.12414 2.13281 2.14338 Beta virt. eigenvalues -- 2.15664 2.16359 2.16958 2.18121 2.19523 Beta virt. eigenvalues -- 2.19664 2.20342 2.22811 2.22892 2.23455 Beta virt. eigenvalues -- 2.24560 2.26376 2.26894 2.28519 2.29236 Beta virt. eigenvalues -- 2.29894 2.31371 2.32311 2.33716 2.34902 Beta virt. eigenvalues -- 2.35577 2.37507 2.40104 2.40261 2.41469 Beta virt. eigenvalues -- 2.42044 2.43776 2.44998 2.45645 2.46873 Beta virt. eigenvalues -- 2.48345 2.49106 2.50360 2.52676 2.53087 Beta virt. eigenvalues -- 2.53820 2.56664 2.58276 2.60968 2.61417 Beta virt. eigenvalues -- 2.63767 2.65785 2.66319 2.69572 2.70151 Beta virt. eigenvalues -- 2.71593 2.72875 2.73711 2.75894 2.77257 Beta virt. eigenvalues -- 2.78200 2.81118 2.83142 2.85499 2.87588 Beta virt. eigenvalues -- 2.90268 2.91178 2.92425 2.94427 2.96436 Beta virt. eigenvalues -- 2.98920 3.00906 3.03325 3.05261 3.05770 Beta virt. eigenvalues -- 3.10103 3.11827 3.12979 3.15199 3.17889 Beta virt. eigenvalues -- 3.20052 3.23101 3.23677 3.24883 3.27296 Beta virt. eigenvalues -- 3.28150 3.29446 3.30008 3.30681 3.33832 Beta virt. eigenvalues -- 3.34829 3.36373 3.39304 3.40549 3.42511 Beta virt. eigenvalues -- 3.44364 3.45091 3.46269 3.48113 3.48325 Beta virt. eigenvalues -- 3.50201 3.51097 3.51417 3.52512 3.53995 Beta virt. eigenvalues -- 3.55180 3.57075 3.57433 3.59164 3.59494 Beta virt. eigenvalues -- 3.61112 3.62407 3.64356 3.64917 3.65837 Beta virt. eigenvalues -- 3.67306 3.68386 3.70222 3.70936 3.72727 Beta virt. eigenvalues -- 3.74112 3.75743 3.76374 3.77429 3.79013 Beta virt. eigenvalues -- 3.79575 3.80025 3.81115 3.82995 3.84000 Beta virt. eigenvalues -- 3.87856 3.89477 3.89965 3.91467 3.93072 Beta virt. eigenvalues -- 3.93628 3.95956 3.97204 3.98436 4.01926 Beta virt. eigenvalues -- 4.02595 4.03634 4.03971 4.05116 4.06049 Beta virt. eigenvalues -- 4.07379 4.07896 4.09586 4.10503 4.10887 Beta virt. eigenvalues -- 4.12452 4.14475 4.15684 4.15742 4.16916 Beta virt. eigenvalues -- 4.18777 4.20302 4.24439 4.24939 4.25911 Beta virt. eigenvalues -- 4.26475 4.30196 4.31227 4.31705 4.32048 Beta virt. eigenvalues -- 4.33546 4.35400 4.36264 4.37395 4.38954 Beta virt. eigenvalues -- 4.41459 4.43761 4.43961 4.47660 4.49303 Beta virt. eigenvalues -- 4.50537 4.52386 4.52689 4.55500 4.57158 Beta virt. eigenvalues -- 4.58947 4.60354 4.61195 4.62269 4.63302 Beta virt. eigenvalues -- 4.64671 4.66432 4.67019 4.68373 4.69703 Beta virt. eigenvalues -- 4.73195 4.73547 4.75630 4.75867 4.77045 Beta virt. eigenvalues -- 4.78648 4.79856 4.81637 4.84584 4.85618 Beta virt. eigenvalues -- 4.89479 4.91090 4.92195 4.93302 4.96211 Beta virt. eigenvalues -- 4.98001 4.98961 5.00086 5.01643 5.04517 Beta virt. eigenvalues -- 5.05189 5.06940 5.09981 5.10916 5.12682 Beta virt. eigenvalues -- 5.14239 5.14703 5.15578 5.16818 5.19173 Beta virt. eigenvalues -- 5.19281 5.20206 5.21698 5.22939 5.24565 Beta virt. eigenvalues -- 5.27418 5.28225 5.28810 5.33210 5.33697 Beta virt. eigenvalues -- 5.34303 5.36787 5.40273 5.41742 5.45781 Beta virt. eigenvalues -- 5.47670 5.52398 5.54232 5.55250 5.58618 Beta virt. eigenvalues -- 5.59758 5.62545 5.64033 5.69030 5.72654 Beta virt. eigenvalues -- 5.76392 5.77801 5.79578 5.81909 5.86150 Beta virt. eigenvalues -- 5.88327 5.91896 5.94028 5.95329 5.96709 Beta virt. eigenvalues -- 6.00068 6.02156 6.02882 6.06217 6.07988 Beta virt. eigenvalues -- 6.12627 6.15752 6.22661 6.24034 6.26309 Beta virt. eigenvalues -- 6.28399 6.30280 6.32206 6.37495 6.41868 Beta virt. eigenvalues -- 6.44247 6.45864 6.46962 6.49645 6.52401 Beta virt. eigenvalues -- 6.56835 6.57757 6.59163 6.61404 6.64500 Beta virt. eigenvalues -- 6.65309 6.68732 6.70491 6.71724 6.74329 Beta virt. eigenvalues -- 6.79226 6.82106 6.82947 6.85008 6.90531 Beta virt. eigenvalues -- 6.92011 6.93924 6.95517 6.99551 7.01815 Beta virt. eigenvalues -- 7.04423 7.04574 7.09759 7.13186 7.19451 Beta virt. eigenvalues -- 7.21079 7.23538 7.27435 7.28638 7.32888 Beta virt. eigenvalues -- 7.35829 7.39828 7.48233 7.50044 7.62244 Beta virt. eigenvalues -- 7.72861 7.79198 7.83493 7.97966 8.22206 Beta virt. eigenvalues -- 8.32253 8.37260 13.41187 14.97683 15.22953 Beta virt. eigenvalues -- 15.60391 17.44506 17.63196 18.07669 18.49403 Beta virt. eigenvalues -- 19.03723 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.358451 0.429000 -0.000168 -0.000580 -0.006397 -0.006621 2 C 0.429000 6.599064 0.405740 0.486904 -0.455775 -0.215140 3 H -0.000168 0.405740 0.381103 0.002097 -0.012860 -0.010046 4 H -0.000580 0.486904 0.002097 0.388986 -0.067431 -0.047632 5 C -0.006397 -0.455775 -0.012860 -0.067431 5.941085 0.285913 6 H -0.006621 -0.215140 -0.010046 -0.047632 0.285913 0.705015 7 C -0.013640 0.034822 -0.008156 -0.008946 -0.215159 -0.031213 8 H -0.005157 -0.078505 -0.011135 -0.007247 -0.042907 0.025358 9 H -0.007312 -0.007485 -0.009514 0.002684 -0.116974 -0.003079 10 C 0.001614 -0.031318 0.005507 -0.001129 0.156471 0.016444 11 H 0.000744 0.011177 0.001465 0.000485 0.054858 -0.000086 12 C 0.000973 0.003430 -0.001708 0.000954 -0.066448 -0.029393 13 H 0.000672 0.009139 -0.000552 0.001188 -0.015952 -0.030389 14 H -0.000003 0.001459 -0.000001 0.000154 0.010220 -0.002234 15 H -0.000050 -0.001213 -0.000159 0.000016 -0.005026 0.001104 16 O -0.001627 -0.029741 -0.002243 0.002698 -0.041428 0.008271 17 O 0.003539 0.031494 0.006242 -0.032356 -0.160543 0.050240 18 H -0.001406 -0.009224 0.000242 -0.000067 0.003015 0.022326 19 O -0.001751 -0.001701 0.000257 -0.000227 -0.021774 -0.020706 20 O 0.000645 -0.000366 -0.000043 -0.000132 -0.013352 0.006538 7 8 9 10 11 12 1 H -0.013640 -0.005157 -0.007312 0.001614 0.000744 0.000973 2 C 0.034822 -0.078505 -0.007485 -0.031318 0.011177 0.003430 3 H -0.008156 -0.011135 -0.009514 0.005507 0.001465 -0.001708 4 H -0.008946 -0.007247 0.002684 -0.001129 0.000485 0.000954 5 C -0.215159 -0.042907 -0.116974 0.156471 0.054858 -0.066448 6 H -0.031213 0.025358 -0.003079 0.016444 -0.000086 -0.029393 7 C 6.108433 0.369945 0.465320 -0.157490 -0.212892 0.118972 8 H 0.369945 0.500755 0.039427 -0.109825 -0.068036 0.047111 9 H 0.465320 0.039427 0.596125 -0.215984 -0.097829 0.052811 10 C -0.157490 -0.109825 -0.215984 6.045964 0.553355 -0.371406 11 H -0.212892 -0.068036 -0.097829 0.553355 0.808038 -0.264525 12 C 0.118972 0.047111 0.052811 -0.371406 -0.264525 6.266936 13 H -0.027361 -0.002323 0.011448 -0.098001 -0.000163 0.334614 14 H -0.010664 -0.005683 0.002499 0.038968 0.005532 0.346527 15 H 0.016094 0.007271 0.003453 -0.066171 -0.065074 0.524977 16 O 0.041339 -0.006004 0.000930 0.035264 0.000769 -0.044840 17 O -0.020060 -0.008831 -0.001764 0.005978 0.000209 0.002415 18 H 0.000684 -0.000110 -0.000059 0.003872 0.000223 -0.001942 19 O 0.016551 0.008722 0.022962 -0.051695 -0.087103 0.104540 20 O -0.008829 -0.003413 -0.014209 -0.132305 0.085576 0.014462 13 14 15 16 17 18 1 H 0.000672 -0.000003 -0.000050 -0.001627 0.003539 -0.001406 2 C 0.009139 0.001459 -0.001213 -0.029741 0.031494 -0.009224 3 H -0.000552 -0.000001 -0.000159 -0.002243 0.006242 0.000242 4 H 0.001188 0.000154 0.000016 0.002698 -0.032356 -0.000067 5 C -0.015952 0.010220 -0.005026 -0.041428 -0.160543 0.003015 6 H -0.030389 -0.002234 0.001104 0.008271 0.050240 0.022326 7 C -0.027361 -0.010664 0.016094 0.041339 -0.020060 0.000684 8 H -0.002323 -0.005683 0.007271 -0.006004 -0.008831 -0.000110 9 H 0.011448 0.002499 0.003453 0.000930 -0.001764 -0.000059 10 C -0.098001 0.038968 -0.066171 0.035264 0.005978 0.003872 11 H -0.000163 0.005532 -0.065074 0.000769 0.000209 0.000223 12 C 0.334614 0.346527 0.524977 -0.044840 0.002415 -0.001942 13 H 0.544894 -0.010752 -0.067232 -0.020494 0.004321 0.000040 14 H -0.010752 0.351491 -0.005237 -0.006615 -0.000696 0.000002 15 H -0.067232 -0.005237 0.481859 -0.002024 0.000009 -0.000096 16 O -0.020494 -0.006615 -0.002024 8.739308 -0.191900 0.015017 17 O 0.004321 -0.000696 0.000009 -0.191900 8.439596 0.193947 18 H 0.000040 0.000002 -0.000096 0.015017 0.193947 0.593726 19 O 0.039870 -0.002627 -0.005312 -0.003464 0.001831 0.000637 20 O 0.006162 0.001593 -0.018274 0.000292 0.000197 0.000124 19 20 1 H -0.001751 0.000645 2 C -0.001701 -0.000366 3 H 0.000257 -0.000043 4 H -0.000227 -0.000132 5 C -0.021774 -0.013352 6 H -0.020706 0.006538 7 C 0.016551 -0.008829 8 H 0.008722 -0.003413 9 H 0.022962 -0.014209 10 C -0.051695 -0.132305 11 H -0.087103 0.085576 12 C 0.104540 0.014462 13 H 0.039870 0.006162 14 H -0.002627 0.001593 15 H -0.005312 -0.018274 16 O -0.003464 0.000292 17 O 0.001831 0.000197 18 H 0.000637 0.000124 19 O 8.486458 -0.302100 20 O -0.302100 8.806488 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002461 0.002555 0.000658 0.000150 -0.000271 -0.001090 2 C 0.002555 -0.001737 -0.000549 -0.000130 -0.000391 -0.002544 3 H 0.000658 -0.000549 0.000385 -0.000122 0.000184 -0.000552 4 H 0.000150 -0.000130 -0.000122 0.000089 -0.000490 -0.000743 5 C -0.000271 -0.000391 0.000184 -0.000490 -0.013950 -0.013086 6 H -0.001090 -0.002544 -0.000552 -0.000743 -0.013086 0.007859 7 C -0.002162 0.002903 0.000029 0.000899 -0.005386 0.005531 8 H -0.000975 -0.000415 -0.000018 0.000221 0.007022 0.001547 9 H -0.003884 -0.008535 -0.002361 -0.000141 0.005380 0.007186 10 C 0.002201 0.006134 0.001605 0.000015 -0.002925 -0.005324 11 H 0.000382 0.000528 0.000041 0.000001 -0.001149 -0.002431 12 C -0.000117 0.001344 0.000427 0.000113 0.015166 0.002375 13 H -0.000044 0.000183 0.000131 0.000074 0.009353 -0.000081 14 H -0.000037 -0.000499 -0.000147 -0.000029 -0.004788 0.000302 15 H 0.000028 0.000225 0.000062 0.000004 0.001132 0.000238 16 O 0.000152 0.001823 0.000318 0.000091 0.000989 -0.000783 17 O -0.000023 -0.000073 -0.000015 0.000021 0.000146 0.000293 18 H 0.000029 0.000052 0.000016 0.000010 0.000089 -0.000263 19 O -0.000257 -0.001655 -0.000272 -0.000038 0.006450 0.000750 20 O 0.000008 0.000209 0.000018 -0.000004 -0.001325 0.000565 7 8 9 10 11 12 1 H -0.002162 -0.000975 -0.003884 0.002201 0.000382 -0.000117 2 C 0.002903 -0.000415 -0.008535 0.006134 0.000528 0.001344 3 H 0.000029 -0.000018 -0.002361 0.001605 0.000041 0.000427 4 H 0.000899 0.000221 -0.000141 0.000015 0.000001 0.000113 5 C -0.005386 0.007022 0.005380 -0.002925 -0.001149 0.015166 6 H 0.005531 0.001547 0.007186 -0.005324 -0.002431 0.002375 7 C 0.084862 0.008048 0.022637 -0.061109 -0.070968 0.000071 8 H 0.008048 0.004741 0.013135 -0.020598 -0.009465 -0.006546 9 H 0.022637 0.013135 0.046106 -0.063813 -0.023987 -0.003463 10 C -0.061109 -0.020598 -0.063813 0.060685 0.044729 0.028031 11 H -0.070968 -0.009465 -0.023987 0.044729 0.098470 0.005760 12 C 0.000071 -0.006546 -0.003463 0.028031 0.005760 -0.016898 13 H -0.010986 -0.002528 -0.003087 0.006585 0.010885 -0.009078 14 H 0.008217 0.003198 0.002687 -0.010683 -0.012357 0.011080 15 H 0.004007 -0.000042 0.000501 0.004589 -0.005979 -0.005987 16 O -0.001465 -0.001056 -0.000696 0.000421 0.000535 -0.000562 17 O -0.000168 -0.000098 0.000057 0.000326 0.000022 -0.000147 18 H -0.000220 -0.000037 -0.000068 0.000002 0.000028 0.000035 19 O 0.025413 0.004132 0.019248 -0.013036 -0.036606 -0.014554 20 O -0.007619 -0.000827 -0.003021 -0.001802 0.014627 0.001596 13 14 15 16 17 18 1 H -0.000044 -0.000037 0.000028 0.000152 -0.000023 0.000029 2 C 0.000183 -0.000499 0.000225 0.001823 -0.000073 0.000052 3 H 0.000131 -0.000147 0.000062 0.000318 -0.000015 0.000016 4 H 0.000074 -0.000029 0.000004 0.000091 0.000021 0.000010 5 C 0.009353 -0.004788 0.001132 0.000989 0.000146 0.000089 6 H -0.000081 0.000302 0.000238 -0.000783 0.000293 -0.000263 7 C -0.010986 0.008217 0.004007 -0.001465 -0.000168 -0.000220 8 H -0.002528 0.003198 -0.000042 -0.001056 -0.000098 -0.000037 9 H -0.003087 0.002687 0.000501 -0.000696 0.000057 -0.000068 10 C 0.006585 -0.010683 0.004589 0.000421 0.000326 0.000002 11 H 0.010885 -0.012357 -0.005979 0.000535 0.000022 0.000028 12 C -0.009078 0.011080 -0.005987 -0.000562 -0.000147 0.000035 13 H 0.011324 -0.003121 -0.007623 0.000164 -0.000304 0.000145 14 H -0.003121 -0.002235 0.007043 0.000217 0.000160 -0.000038 15 H -0.007623 0.007043 -0.001840 -0.000259 -0.000030 -0.000007 16 O 0.000164 0.000217 -0.000259 0.000264 -0.000142 0.000118 17 O -0.000304 0.000160 -0.000030 -0.000142 0.000088 0.000007 18 H 0.000145 -0.000038 -0.000007 0.000118 0.000007 0.000067 19 O 0.008148 -0.000513 -0.008465 0.000190 -0.000126 0.000060 20 O -0.008492 0.001954 0.009060 -0.000077 0.000025 -0.000010 19 20 1 H -0.000257 0.000008 2 C -0.001655 0.000209 3 H -0.000272 0.000018 4 H -0.000038 -0.000004 5 C 0.006450 -0.001325 6 H 0.000750 0.000565 7 C 0.025413 -0.007619 8 H 0.004132 -0.000827 9 H 0.019248 -0.003021 10 C -0.013036 -0.001802 11 H -0.036606 0.014627 12 C -0.014554 0.001596 13 H 0.008148 -0.008492 14 H -0.000513 0.001954 15 H -0.008465 0.009060 16 O 0.000190 -0.000077 17 O -0.000126 0.000025 18 H 0.000060 -0.000010 19 O 0.465772 -0.168147 20 O -0.168147 0.873239 Mulliken charges and spin densities: 1 2 1 H 0.249075 -0.000235 2 C -1.181759 -0.000571 3 H 0.253932 -0.000161 4 H 0.279582 -0.000006 5 C 0.790464 0.002154 6 H 0.275333 -0.000249 7 C -0.457749 0.002533 8 H 0.350587 -0.000559 9 H 0.276551 0.003882 10 C 0.371888 -0.023968 11 H 0.273276 0.013066 12 C -1.038460 0.008647 13 H 0.320870 0.001649 14 H 0.286068 0.000413 15 H 0.201088 -0.003343 16 O -0.493508 0.000245 17 O -0.323866 0.000020 18 H 0.179050 0.000013 19 O -0.183366 0.286493 20 O -0.429055 0.709977 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.399169 -0.000973 5 C 1.065797 0.001905 7 C 0.169388 0.005856 10 C 0.645164 -0.010902 12 C -0.230434 0.007365 16 O -0.493508 0.000245 17 O -0.144816 0.000033 19 O -0.183366 0.286493 20 O -0.429055 0.709977 Electronic spatial extent (au): = 1510.7252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7723 Y= 0.4872 Z= 0.9630 Tot= 1.3271 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.0062 YY= -50.1173 ZZ= -53.0861 XY= -2.6271 XZ= -6.1011 YZ= -3.5527 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.9363 YY= 6.9526 ZZ= 3.9837 XY= -2.6271 XZ= -6.1011 YZ= -3.5527 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.1826 YYY= 12.3025 ZZZ= -3.4260 XYY= 4.3660 XXY= 2.2023 XXZ= 6.9994 XZZ= 2.7834 YZZ= 5.1994 YYZ= -7.1828 XYZ= -2.9123 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1375.1175 YYYY= -406.6833 ZZZZ= -190.1588 XXXY= -4.4581 XXXZ= -28.1587 YYYX= 42.4197 YYYZ= -12.8878 ZZZX= -1.2404 ZZZY= -5.9350 XXYY= -265.3516 XXZZ= -239.9828 YYZZ= -96.3577 XXYZ= -16.8597 YYXZ= -12.1343 ZZXY= 11.5252 N-N= 4.970570686148D+02 E-N=-2.160994892932D+03 KE= 4.950195888238D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.01392 -0.00497 -0.00464 2 C(13) 0.00016 0.17792 0.06349 0.05935 3 H(1) 0.00001 0.04807 0.01715 0.01603 4 H(1) 0.00000 -0.01582 -0.00565 -0.00528 5 C(13) -0.00001 -0.01080 -0.00385 -0.00360 6 H(1) 0.00014 0.63855 0.22785 0.21300 7 C(13) 0.00031 0.34601 0.12346 0.11542 8 H(1) -0.00023 -1.03673 -0.36993 -0.34582 9 H(1) -0.00009 -0.40595 -0.14485 -0.13541 10 C(13) -0.01001 -11.25861 -4.01735 -3.75547 11 H(1) 0.00325 14.51940 5.18088 4.84315 12 C(13) 0.00487 5.47982 1.95534 1.82787 13 H(1) -0.00023 -1.03415 -0.36901 -0.34495 14 H(1) -0.00029 -1.27545 -0.45511 -0.42544 15 H(1) -0.00017 -0.77606 -0.27692 -0.25887 16 O(17) 0.00031 -0.18570 -0.06626 -0.06194 17 O(17) -0.00007 0.04112 0.01467 0.01372 18 H(1) 0.00000 -0.00727 -0.00260 -0.00243 19 O(17) 0.03981 -24.13540 -8.61211 -8.05070 20 O(17) 0.03975 -24.09575 -8.59796 -8.03748 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001919 -0.000483 -0.001436 2 Atom 0.002323 -0.000970 -0.001354 3 Atom 0.001379 -0.000710 -0.000669 4 Atom 0.001587 -0.000749 -0.000838 5 Atom 0.005367 -0.003048 -0.002320 6 Atom 0.008312 -0.004353 -0.003959 7 Atom 0.006335 -0.005555 -0.000780 8 Atom 0.001475 -0.002447 0.000972 9 Atom 0.002948 -0.002316 -0.000632 10 Atom -0.000091 -0.003870 0.003961 11 Atom -0.006667 -0.009250 0.015917 12 Atom -0.010064 0.022685 -0.012621 13 Atom 0.001057 0.003557 -0.004614 14 Atom -0.001103 0.000926 0.000177 15 Atom -0.004339 0.009179 -0.004840 16 Atom 0.002770 -0.001619 -0.001151 17 Atom 0.001816 -0.000767 -0.001049 18 Atom 0.001357 -0.000411 -0.000946 19 Atom -0.660979 0.691590 -0.030611 20 Atom -1.189123 1.325289 -0.136166 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001727 0.000100 -0.000062 2 Atom -0.001087 0.000418 -0.000140 3 Atom -0.000647 0.000727 -0.000216 4 Atom -0.000450 -0.000059 0.000003 5 Atom -0.000306 0.002015 -0.000326 6 Atom 0.000283 -0.001747 -0.000174 7 Atom 0.000549 0.007384 -0.000204 8 Atom 0.000161 0.003578 -0.000014 9 Atom -0.004464 0.005928 -0.003487 10 Atom 0.003321 0.012646 0.008009 11 Atom 0.000133 0.007530 0.004904 12 Atom 0.000517 0.004214 0.005316 13 Atom 0.007480 0.000096 0.000299 14 Atom 0.002701 0.003187 0.003583 15 Atom 0.004045 0.002785 0.007910 16 Atom 0.001245 0.001585 0.000187 17 Atom 0.000719 -0.000139 0.000034 18 Atom 0.001101 -0.000207 -0.000111 19 Atom 0.551796 -0.357288 -1.055360 20 Atom 0.982391 -0.684971 -1.948314 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0014 -0.769 -0.274 -0.256 0.0514 0.1568 0.9863 1 H(1) Bbb -0.0014 -0.739 -0.264 -0.246 0.4611 0.8723 -0.1627 Bcc 0.0028 1.507 0.538 0.503 0.8859 -0.4631 0.0275 Baa -0.0014 -0.188 -0.067 -0.063 -0.0671 0.1493 0.9865 2 C(13) Bbb -0.0013 -0.174 -0.062 -0.058 0.2985 0.9465 -0.1229 Bcc 0.0027 0.362 0.129 0.121 0.9520 -0.2862 0.1081 Baa -0.0009 -0.484 -0.173 -0.162 -0.0849 0.5964 0.7982 3 H(1) Bbb -0.0009 -0.474 -0.169 -0.158 0.3849 0.7585 -0.5258 Bcc 0.0018 0.958 0.342 0.320 0.9190 -0.2626 0.2939 Baa -0.0008 -0.451 -0.161 -0.150 0.1177 0.5263 0.8421 4 H(1) Bbb -0.0008 -0.442 -0.158 -0.147 0.1415 0.8305 -0.5388 Bcc 0.0017 0.892 0.318 0.298 0.9829 -0.1826 -0.0233 Baa -0.0032 -0.431 -0.154 -0.144 -0.0908 0.8516 0.5162 5 C(13) Bbb -0.0027 -0.358 -0.128 -0.119 -0.2261 -0.5224 0.8221 Bcc 0.0059 0.789 0.282 0.263 0.9698 -0.0421 0.2400 Baa -0.0044 -2.367 -0.845 -0.790 0.0485 0.8681 0.4940 6 H(1) Bbb -0.0041 -2.202 -0.786 -0.734 0.1318 -0.4958 0.8584 Bcc 0.0086 4.569 1.630 1.524 0.9901 0.0235 -0.1385 Baa -0.0060 -0.800 -0.285 -0.267 -0.3599 0.7589 0.5428 7 C(13) Bbb -0.0050 -0.674 -0.240 -0.225 0.3915 0.6509 -0.6504 Bcc 0.0110 1.474 0.526 0.492 0.8469 0.0216 0.5313 Baa -0.0025 -1.352 -0.482 -0.451 -0.4010 0.8179 0.4125 8 H(1) Bbb -0.0023 -1.216 -0.434 -0.405 -0.5514 -0.5751 0.6043 Bcc 0.0048 2.567 0.916 0.856 0.7315 0.0148 0.6816 Baa -0.0051 -2.731 -0.974 -0.911 -0.3147 0.5016 0.8058 9 H(1) Bbb -0.0048 -2.585 -0.922 -0.862 0.6106 0.7570 -0.2328 Bcc 0.0100 5.316 1.897 1.773 0.7267 -0.4188 0.5445 Baa -0.0121 -1.626 -0.580 -0.542 -0.6002 -0.4196 0.6810 10 C(13) Bbb -0.0058 -0.776 -0.277 -0.259 -0.5506 0.8343 0.0288 Bcc 0.0179 2.402 0.857 0.801 0.5802 0.3576 0.7317 Baa -0.0109 -5.807 -2.072 -1.937 0.4880 0.8240 -0.2879 11 H(1) Bbb -0.0081 -4.326 -1.544 -1.443 0.8272 -0.5419 -0.1487 Bcc 0.0190 10.133 3.616 3.380 0.2785 0.1656 0.9461 Baa -0.0162 -2.169 -0.774 -0.724 -0.5591 -0.1051 0.8224 12 C(13) Bbb -0.0073 -0.985 -0.352 -0.329 0.8284 -0.1115 0.5490 Bcc 0.0235 3.154 1.126 1.052 0.0340 0.9882 0.1494 Baa -0.0053 -2.827 -1.009 -0.943 0.7494 -0.6389 0.1738 13 H(1) Bbb -0.0046 -2.454 -0.876 -0.818 -0.1454 0.0972 0.9846 Bcc 0.0099 5.280 1.884 1.761 0.6459 0.7631 0.0200 Baa -0.0037 -1.993 -0.711 -0.665 0.7168 0.1135 -0.6880 14 H(1) Bbb -0.0027 -1.442 -0.515 -0.481 -0.5032 0.7673 -0.3976 Bcc 0.0064 3.435 1.226 1.146 0.4827 0.6312 0.6071 Baa -0.0086 -4.610 -1.645 -1.538 -0.2638 -0.3407 0.9024 15 H(1) Bbb -0.0054 -2.866 -1.023 -0.956 0.9303 -0.3372 0.1446 Bcc 0.0140 7.476 2.668 2.494 0.2550 0.8776 0.4059 Baa -0.0021 0.149 0.053 0.050 -0.3595 0.8130 0.4580 16 O(17) Bbb -0.0016 0.113 0.040 0.038 -0.1506 -0.5349 0.8314 Bcc 0.0036 -0.262 -0.094 -0.087 0.9209 0.2300 0.3147 Baa -0.0011 0.079 0.028 0.026 0.1478 -0.4243 0.8934 17 O(17) Bbb -0.0009 0.067 0.024 0.022 -0.2059 0.8703 0.4474 Bcc 0.0020 -0.145 -0.052 -0.048 0.9673 0.2501 -0.0413 Baa -0.0010 -0.517 -0.184 -0.172 -0.0752 0.3354 0.9391 18 H(1) Bbb -0.0009 -0.499 -0.178 -0.166 -0.4326 0.8375 -0.3338 Bcc 0.0019 1.016 0.363 0.339 0.8985 0.4313 -0.0821 Baa -0.8601 62.237 22.208 20.760 0.8971 -0.4174 -0.1446 19 O(17) Bbb -0.7738 55.988 19.978 18.676 0.3456 0.4592 0.8183 Bcc 1.6339 -118.225 -42.186 -39.436 0.2752 0.7841 -0.5562 Baa -1.5304 110.740 39.515 36.939 0.9590 -0.1816 0.2173 20 O(17) Bbb -1.4860 107.528 38.369 35.867 -0.0722 0.5851 0.8078 Bcc 3.0164 -218.268 -77.883 -72.806 0.2739 0.7904 -0.5480 --------------------------------------------------------------------------------- 1\1\GINC-NODE355\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.5882503 887,-2.5160337017,-0.4364081594\C,2.0596113139,-1.6099681972,-0.055371 3789\H,2.4138472187,-1.7990475544,0.958842895\H,2.9141225716,-1.374570 9186,-0.6857660426\C,1.0651257232,-0.4648374359,-0.0615946013\H,0.6701 621589,-0.3204700272,-1.0721423503\C,-0.0760253581,-0.6836021483,0.927 7571338\H,0.2695191653,-0.3851912321,1.919736231\H,-0.2914638602,-1.75 12800906,0.9792775131\C,-1.3753306213,0.0456784297,0.6302741756\H,-2.0 960907867,-0.163056246,1.4215104668\C,-1.2743196306,1.5367863415,0.394 9908838\H,-0.6372780856,1.7542964453,-0.4607156536\H,-0.8418633917,2.0 182137264,1.2706429083\H,-2.2644160883,1.9495162713,0.2135111025\O,1.6 776091724,0.7552223909,0.3596977563\O,2.6253837074,1.1461513166,-0.627 4976259\H,2.1805326419,1.8983533985,-1.0310384757\O,-1.9156878373,-0.6 001533133,-0.5672954896\O,-3.1618084023,-0.2938164547,-0.7711452888\\V ersion=EM64L-G09RevD.01\State=2-A\HF=-497.8643813\S2=0.754606\S2-1=0.\ S2A=0.750014\RMSD=2.914e-09\RMSF=1.535e-05\Dipole=0.298196,0.1948912,0 .3817216\Quadrupole=-7.9992989,5.1257323,2.8735667,-2.0234892,-4.63858 69,-2.7014058\PG=C01 [X(C5H11O4)]\\@ SIGN SEEN IN A RESTAURANT- WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. Job cpu time: 1 days 22 hours 18 minutes 37.6 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 02:06:19 2017. 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: "24-hp-rs-r041.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.5882503887,-2.5160337017,-0.4364081594 C,0,2.0596113139,-1.6099681972,-0.0553713789 H,0,2.4138472187,-1.7990475544,0.958842895 H,0,2.9141225716,-1.3745709186,-0.6857660426 C,0,1.0651257232,-0.4648374359,-0.0615946013 H,0,0.6701621589,-0.3204700272,-1.0721423503 C,0,-0.0760253581,-0.6836021483,0.9277571338 H,0,0.2695191653,-0.3851912321,1.919736231 H,0,-0.2914638602,-1.7512800906,0.9792775131 C,0,-1.3753306213,0.0456784297,0.6302741756 H,0,-2.0960907867,-0.163056246,1.4215104668 C,0,-1.2743196306,1.5367863415,0.3949908838 H,0,-0.6372780856,1.7542964453,-0.4607156536 H,0,-0.8418633917,2.0182137264,1.2706429083 H,0,-2.2644160883,1.9495162713,0.2135111025 O,0,1.6776091724,0.7552223909,0.3596977563 O,0,2.6253837074,1.1461513166,-0.6274976259 H,0,2.1805326419,1.8983533985,-1.0310384757 O,0,-1.9156878373,-0.6001533133,-0.5672954896 O,0,-3.1618084023,-0.2938164547,-0.7711452888 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0908 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5167 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0946 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5261 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4287 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.092 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5194 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5129 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.464 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0887 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0888 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0879 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4233 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9626 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2993 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7442 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4822 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.035 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7399 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.3419 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.448 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.8754 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.2974 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.251 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.3419 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.319 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 104.5851 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.2477 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.5864 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 116.3413 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.6886 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.4991 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.0755 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 109.3466 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 116.5138 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 105.3108 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.22 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.3756 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.403 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.9892 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.7077 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 109.821 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.1406 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.0021 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 109.1397 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.3915 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.4011 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.2297 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -56.66 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 66.5534 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -176.6064 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -176.6593 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -53.4459 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 63.3943 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 63.0814 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -173.7052 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -56.865 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 81.9079 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -33.5523 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -155.6773 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -155.1409 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 89.3988 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -32.7261 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -38.8555 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -154.3157 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 83.5593 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 67.337 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -53.5277 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -171.207 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -178.095 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -52.3255 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 69.1074 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) -55.812 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) 69.9575 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -168.6096 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) 59.5118 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -174.7186 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) -53.2858 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 60.5716 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -58.8775 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -178.8322 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -174.0985 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 66.4524 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -53.5023 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -58.6752 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) -178.1243 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 61.921 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 165.4348 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 49.8717 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -68.6111 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 107.7264 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.588250 -2.516034 -0.436408 2 6 0 2.059611 -1.609968 -0.055371 3 1 0 2.413847 -1.799048 0.958843 4 1 0 2.914123 -1.374571 -0.685766 5 6 0 1.065126 -0.464837 -0.061595 6 1 0 0.670162 -0.320470 -1.072142 7 6 0 -0.076025 -0.683602 0.927757 8 1 0 0.269519 -0.385191 1.919736 9 1 0 -0.291464 -1.751280 0.979278 10 6 0 -1.375331 0.045678 0.630274 11 1 0 -2.096091 -0.163056 1.421510 12 6 0 -1.274320 1.536786 0.394991 13 1 0 -0.637278 1.754296 -0.460716 14 1 0 -0.841863 2.018214 1.270643 15 1 0 -2.264416 1.949516 0.213511 16 8 0 1.677609 0.755222 0.359698 17 8 0 2.625384 1.146151 -0.627498 18 1 0 2.180533 1.898353 -1.031038 19 8 0 -1.915688 -0.600153 -0.567295 20 8 0 -3.161808 -0.293816 -0.771145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090103 0.000000 3 H 1.772683 1.090809 0.000000 4 H 1.767216 1.087657 1.770648 0.000000 5 C 2.149779 1.516695 2.154172 2.153136 0.000000 6 H 2.463238 2.151092 3.058027 2.509138 1.094552 7 C 2.826405 2.526982 2.728489 3.467258 1.526074 8 H 3.439616 2.933523 2.742344 3.842062 2.136587 9 H 2.474336 2.572552 2.705810 3.631813 2.139786 10 C 4.059925 3.874287 4.227155 4.706217 2.587496 11 H 4.750025 4.641615 4.819758 5.568718 3.504848 12 C 5.030992 4.606516 5.004827 5.214124 3.112551 13 H 4.815526 4.330796 4.893952 4.738450 2.825249 14 H 5.420228 4.831208 5.026764 5.426413 3.402500 15 H 5.933513 5.607088 6.040977 6.218964 4.121970 16 O 3.367920 2.431529 2.724943 2.675440 1.428695 17 O 3.811005 2.871171 3.351928 2.537874 2.312993 18 H 4.493462 3.643469 4.205334 3.371854 2.787225 19 O 3.995662 4.133376 4.744610 4.892936 3.026432 20 O 5.254841 5.432109 6.028807 6.171892 4.289485 6 7 8 9 10 6 H 0.000000 7 C 2.165239 0.000000 8 H 3.019278 1.092004 0.000000 9 H 2.679602 1.090415 1.750818 0.000000 10 C 2.686322 1.519388 2.133985 2.127353 0.000000 11 H 3.727632 2.143694 2.427691 2.444321 1.090468 12 C 3.063150 2.578735 2.898669 3.481203 1.512932 13 H 2.527429 2.861156 3.326596 3.805553 2.157396 14 H 3.639273 2.829114 2.726325 3.820591 2.141391 15 H 3.926511 3.497501 3.844853 4.263195 2.142140 16 O 2.054807 2.338406 2.391021 3.247104 3.145967 17 O 2.484266 3.614475 3.792560 4.414163 4.335752 18 H 2.684415 3.949105 4.192090 4.844787 4.340107 19 O 2.649474 2.372025 3.317629 2.520929 1.463987 20 O 3.843866 3.544046 4.361560 3.664295 2.295808 11 12 13 14 15 11 H 0.000000 12 C 2.149073 0.000000 13 H 3.057311 1.088745 0.000000 14 H 2.520672 1.088833 1.763267 0.000000 15 H 2.439377 1.087921 1.772081 1.773669 0.000000 16 O 4.026350 3.053845 2.651402 2.961876 4.121562 17 O 5.310817 4.050403 3.323044 4.047868 5.026215 18 H 5.343586 3.755036 2.878555 3.800919 4.616177 19 O 2.044248 2.429786 2.681254 3.374457 2.689254 20 O 2.441432 2.876386 3.265637 3.859602 2.609100 16 17 18 19 20 16 O 0.000000 17 O 1.423256 0.000000 18 H 1.869178 0.962572 0.000000 19 O 3.950714 4.865648 4.820437 0.000000 20 O 5.079296 5.965378 5.780464 1.299313 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.564996 -2.529092 -0.479827 2 6 0 2.046624 -1.627372 -0.101332 3 1 0 2.411261 -1.822093 0.908117 4 1 0 2.895346 -1.395457 -0.740773 5 6 0 1.059640 -0.475786 -0.092401 6 1 0 0.654028 -0.325523 -1.097859 7 6 0 -0.071458 -0.690389 0.909329 8 1 0 0.287421 -0.397503 1.898215 9 1 0 -0.293265 -1.756808 0.959888 10 6 0 -1.369304 0.048299 0.629194 11 1 0 -2.082262 -0.158353 1.428009 12 6 0 -1.261260 1.539487 0.397568 13 1 0 -0.632697 1.755672 -0.464719 14 1 0 -0.815619 2.015203 1.269724 15 1 0 -2.250659 1.959241 0.228844 16 8 0 1.684894 0.738871 0.325732 17 8 0 2.623784 1.126883 -0.671058 18 1 0 2.179247 1.883288 -1.067018 19 8 0 -1.927615 -0.590054 -0.564142 20 8 0 -3.173969 -0.274952 -0.752626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7189119 0.8914620 0.7792786 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 497.0691291649 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 497.0570686148 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r041.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) = -497.864381301 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0057 = 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: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.78514503D+02 **** Warning!!: The largest beta MO coefficient is 0.78174962D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.57D+01 1.20D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.02D+01 3.47D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.36D-01 1.35D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.42D-02 1.04D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.73D-04 1.35D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.54D-06 9.68D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.51D-08 9.53D-06. 41 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.59D-10 1.13D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.47D-12 9.81D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.26D-14 9.58D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.56D-15 3.26D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 6.15D-15 6.26D-09. 1 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.40D-15 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 475 with 63 vectors. Isotropic polarizability for W= 0.000000 83.61 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37334 -19.32258 -19.31937 -19.31704 -10.36190 Alpha occ. eigenvalues -- -10.35233 -10.30664 -10.28989 -10.27975 -1.30886 Alpha occ. eigenvalues -- -1.24389 -1.03091 -0.99368 -0.88645 -0.85652 Alpha occ. eigenvalues -- -0.80533 -0.72858 -0.68569 -0.63522 -0.62240 Alpha occ. eigenvalues -- -0.60325 -0.59710 -0.58392 -0.54472 -0.53894 Alpha occ. eigenvalues -- -0.50500 -0.49505 -0.49287 -0.48877 -0.47597 Alpha occ. eigenvalues -- -0.46406 -0.44379 -0.42443 -0.39470 -0.36893 Alpha occ. eigenvalues -- -0.36635 -0.36147 Alpha virt. eigenvalues -- 0.02920 0.03212 0.03676 0.04502 0.05134 Alpha virt. eigenvalues -- 0.05441 0.05723 0.06132 0.07739 0.07874 Alpha virt. eigenvalues -- 0.08018 0.09546 0.10098 0.10725 0.11081 Alpha virt. eigenvalues -- 0.11518 0.11891 0.12211 0.12978 0.13414 Alpha virt. eigenvalues -- 0.13582 0.13737 0.13871 0.14884 0.14985 Alpha virt. eigenvalues -- 0.15254 0.15564 0.16323 0.16632 0.18331 Alpha virt. eigenvalues -- 0.18674 0.19099 0.19576 0.20005 0.20501 Alpha virt. eigenvalues -- 0.21109 0.21288 0.21959 0.22265 0.22348 Alpha virt. eigenvalues -- 0.23021 0.23811 0.24552 0.24710 0.25429 Alpha virt. eigenvalues -- 0.25802 0.26284 0.27032 0.27132 0.27692 Alpha virt. eigenvalues -- 0.28082 0.28446 0.28793 0.29193 0.30279 Alpha virt. eigenvalues -- 0.31359 0.31994 0.32254 0.32625 0.33432 Alpha virt. eigenvalues -- 0.34171 0.34254 0.34756 0.35303 0.35558 Alpha virt. eigenvalues -- 0.36154 0.36571 0.37037 0.37491 0.38122 Alpha virt. eigenvalues -- 0.38251 0.38787 0.39131 0.39662 0.40084 Alpha virt. eigenvalues -- 0.40685 0.40950 0.41469 0.41950 0.42648 Alpha virt. eigenvalues -- 0.42978 0.43302 0.43875 0.44452 0.44610 Alpha virt. eigenvalues -- 0.44896 0.46029 0.46242 0.46368 0.47188 Alpha virt. eigenvalues -- 0.47773 0.48451 0.48899 0.49458 0.49778 Alpha virt. eigenvalues -- 0.50433 0.50905 0.51414 0.52005 0.52392 Alpha virt. eigenvalues -- 0.53100 0.53486 0.54406 0.54995 0.55354 Alpha virt. eigenvalues -- 0.56163 0.56622 0.56817 0.57576 0.58087 Alpha virt. eigenvalues -- 0.59467 0.60314 0.60600 0.60859 0.61673 Alpha virt. eigenvalues -- 0.62044 0.62609 0.62675 0.64764 0.65119 Alpha virt. eigenvalues -- 0.65564 0.66419 0.67089 0.67619 0.68972 Alpha virt. eigenvalues -- 0.69406 0.71186 0.71402 0.72134 0.73147 Alpha virt. eigenvalues -- 0.73419 0.74024 0.74655 0.75410 0.76311 Alpha virt. eigenvalues -- 0.76414 0.77175 0.77934 0.79102 0.79769 Alpha virt. eigenvalues -- 0.80598 0.81037 0.81579 0.82408 0.83068 Alpha virt. eigenvalues -- 0.84250 0.84365 0.84883 0.85315 0.86147 Alpha virt. eigenvalues -- 0.86387 0.87030 0.87306 0.88146 0.88411 Alpha virt. eigenvalues -- 0.89402 0.89928 0.90921 0.91160 0.91849 Alpha virt. eigenvalues -- 0.92027 0.92802 0.93768 0.94141 0.94745 Alpha virt. eigenvalues -- 0.95763 0.96718 0.97101 0.97530 0.97780 Alpha virt. eigenvalues -- 0.98641 0.99161 0.99476 1.00719 1.00847 Alpha virt. eigenvalues -- 1.01576 1.02349 1.02526 1.03003 1.03979 Alpha virt. eigenvalues -- 1.04071 1.04816 1.06110 1.06376 1.07187 Alpha virt. eigenvalues -- 1.07985 1.08908 1.09634 1.10137 1.10802 Alpha virt. eigenvalues -- 1.11897 1.12645 1.13256 1.13886 1.14456 Alpha virt. eigenvalues -- 1.14662 1.16197 1.17103 1.17293 1.18057 Alpha virt. eigenvalues -- 1.18449 1.19263 1.19888 1.21284 1.21566 Alpha virt. eigenvalues -- 1.22322 1.22764 1.24425 1.24651 1.25817 Alpha virt. eigenvalues -- 1.26658 1.27299 1.28408 1.29347 1.30637 Alpha virt. eigenvalues -- 1.31040 1.31356 1.32447 1.34245 1.35203 Alpha virt. eigenvalues -- 1.35350 1.36121 1.36240 1.37799 1.38388 Alpha virt. eigenvalues -- 1.38805 1.39425 1.40259 1.40700 1.41136 Alpha virt. eigenvalues -- 1.42777 1.43989 1.44282 1.45172 1.46513 Alpha virt. eigenvalues -- 1.46987 1.48272 1.48946 1.49617 1.50558 Alpha virt. eigenvalues -- 1.51125 1.51166 1.52741 1.53232 1.53253 Alpha virt. eigenvalues -- 1.54259 1.55181 1.55436 1.56915 1.57709 Alpha virt. eigenvalues -- 1.58073 1.58416 1.59197 1.60154 1.60702 Alpha virt. eigenvalues -- 1.60961 1.61865 1.63782 1.64163 1.64522 Alpha virt. eigenvalues -- 1.65495 1.66325 1.66905 1.67871 1.68045 Alpha virt. eigenvalues -- 1.68700 1.70181 1.70954 1.71711 1.72897 Alpha virt. eigenvalues -- 1.74081 1.74504 1.74854 1.76102 1.76448 Alpha virt. eigenvalues -- 1.77578 1.78511 1.80107 1.80440 1.81007 Alpha virt. eigenvalues -- 1.81986 1.83511 1.83866 1.84423 1.85084 Alpha virt. eigenvalues -- 1.85766 1.86161 1.87495 1.87987 1.89299 Alpha virt. eigenvalues -- 1.90303 1.92248 1.93195 1.93735 1.95053 Alpha virt. eigenvalues -- 1.95867 1.97439 1.97880 1.98345 1.99953 Alpha virt. eigenvalues -- 2.01064 2.02167 2.02979 2.05116 2.06175 Alpha virt. eigenvalues -- 2.07337 2.07980 2.09153 2.09913 2.10326 Alpha virt. eigenvalues -- 2.10954 2.12107 2.12590 2.13991 2.15176 Alpha virt. eigenvalues -- 2.16100 2.16326 2.17815 2.18901 2.19308 Alpha virt. eigenvalues -- 2.19991 2.22071 2.22664 2.23291 2.24383 Alpha virt. eigenvalues -- 2.25968 2.26561 2.28415 2.28992 2.29514 Alpha virt. eigenvalues -- 2.31242 2.32050 2.33387 2.34800 2.35235 Alpha virt. eigenvalues -- 2.37373 2.39804 2.40075 2.41299 2.41886 Alpha virt. eigenvalues -- 2.43547 2.44836 2.45292 2.46448 2.48208 Alpha virt. eigenvalues -- 2.48846 2.50284 2.52276 2.52884 2.53649 Alpha virt. eigenvalues -- 2.56504 2.57960 2.60818 2.61218 2.63580 Alpha virt. eigenvalues -- 2.65634 2.66141 2.69389 2.69913 2.71302 Alpha virt. eigenvalues -- 2.72782 2.73572 2.75639 2.77025 2.77915 Alpha virt. eigenvalues -- 2.80930 2.82976 2.85179 2.87348 2.89908 Alpha virt. eigenvalues -- 2.91022 2.92114 2.94141 2.96313 2.98529 Alpha virt. eigenvalues -- 3.00692 3.03188 3.05058 3.05604 3.09879 Alpha virt. eigenvalues -- 3.11709 3.12848 3.15063 3.17764 3.19851 Alpha virt. eigenvalues -- 3.22378 3.23486 3.24790 3.27179 3.28028 Alpha virt. eigenvalues -- 3.29319 3.29517 3.30500 3.33397 3.34651 Alpha virt. eigenvalues -- 3.36247 3.39012 3.40397 3.42301 3.44273 Alpha virt. eigenvalues -- 3.44969 3.46028 3.48013 3.48294 3.50173 Alpha virt. eigenvalues -- 3.51030 3.51380 3.52452 3.53910 3.55043 Alpha virt. eigenvalues -- 3.57016 3.57394 3.59069 3.59457 3.60997 Alpha virt. eigenvalues -- 3.62347 3.64333 3.64827 3.65760 3.67266 Alpha virt. eigenvalues -- 3.68340 3.70203 3.70898 3.72664 3.74085 Alpha virt. eigenvalues -- 3.75577 3.76280 3.77414 3.78950 3.79547 Alpha virt. eigenvalues -- 3.79922 3.81034 3.82952 3.83940 3.87785 Alpha virt. eigenvalues -- 3.89382 3.89937 3.91343 3.93038 3.93583 Alpha virt. eigenvalues -- 3.95883 3.97129 3.98405 4.01718 4.02494 Alpha virt. eigenvalues -- 4.03581 4.03916 4.04973 4.05962 4.07300 Alpha virt. eigenvalues -- 4.07745 4.09531 4.10293 4.10764 4.12389 Alpha virt. eigenvalues -- 4.14411 4.15611 4.15638 4.16818 4.18689 Alpha virt. eigenvalues -- 4.20248 4.24356 4.24854 4.25731 4.26381 Alpha virt. eigenvalues -- 4.29705 4.30754 4.31317 4.31818 4.33355 Alpha virt. eigenvalues -- 4.35257 4.36217 4.36942 4.38870 4.40741 Alpha virt. eigenvalues -- 4.43691 4.43877 4.47608 4.48891 4.50310 Alpha virt. eigenvalues -- 4.52132 4.52605 4.55411 4.57032 4.58865 Alpha virt. eigenvalues -- 4.60037 4.60635 4.62142 4.63181 4.63786 Alpha virt. eigenvalues -- 4.65938 4.66972 4.68096 4.69558 4.73008 Alpha virt. eigenvalues -- 4.73340 4.75272 4.75675 4.76886 4.78479 Alpha virt. eigenvalues -- 4.79306 4.81448 4.84478 4.85321 4.89098 Alpha virt. eigenvalues -- 4.90844 4.92054 4.93264 4.96117 4.97893 Alpha virt. eigenvalues -- 4.98893 5.00015 5.01578 5.04476 5.05036 Alpha virt. eigenvalues -- 5.06887 5.09927 5.10824 5.12608 5.14185 Alpha virt. eigenvalues -- 5.14561 5.15553 5.16759 5.19110 5.19249 Alpha virt. eigenvalues -- 5.20165 5.21642 5.22899 5.24486 5.27390 Alpha virt. eigenvalues -- 5.28178 5.28779 5.33027 5.33666 5.34258 Alpha virt. eigenvalues -- 5.36757 5.40237 5.41648 5.45759 5.47600 Alpha virt. eigenvalues -- 5.52388 5.54188 5.55179 5.58569 5.59662 Alpha virt. eigenvalues -- 5.62378 5.63895 5.68828 5.72588 5.76220 Alpha virt. eigenvalues -- 5.77489 5.79192 5.81709 5.86048 5.88225 Alpha virt. eigenvalues -- 5.91825 5.93637 5.95275 5.96404 5.99373 Alpha virt. eigenvalues -- 6.01181 6.02464 6.05233 6.07115 6.12569 Alpha virt. eigenvalues -- 6.15593 6.19571 6.22586 6.24262 6.25454 Alpha virt. eigenvalues -- 6.29953 6.31313 6.37133 6.41533 6.43172 Alpha virt. eigenvalues -- 6.45164 6.46192 6.49492 6.50231 6.56562 Alpha virt. eigenvalues -- 6.57120 6.59028 6.59847 6.63397 6.63877 Alpha virt. eigenvalues -- 6.68519 6.69787 6.70584 6.73530 6.76671 Alpha virt. eigenvalues -- 6.79183 6.80328 6.82683 6.90169 6.91080 Alpha virt. eigenvalues -- 6.93485 6.95378 6.96777 6.99992 7.02680 Alpha virt. eigenvalues -- 7.04269 7.09342 7.12925 7.17970 7.19338 Alpha virt. eigenvalues -- 7.21454 7.26973 7.28028 7.30258 7.35728 Alpha virt. eigenvalues -- 7.38390 7.46730 7.48332 7.62219 7.72793 Alpha virt. eigenvalues -- 7.78581 7.83174 7.96715 8.22203 8.31218 Alpha virt. eigenvalues -- 8.37257 13.38310 14.96873 15.22303 15.60387 Alpha virt. eigenvalues -- 17.44503 17.63204 18.07653 18.49401 19.03717 Beta occ. eigenvalues -- -19.36441 -19.31936 -19.31704 -19.30578 -10.36224 Beta occ. eigenvalues -- -10.35233 -10.30663 -10.28965 -10.27975 -1.28038 Beta occ. eigenvalues -- -1.24388 -1.03029 -0.96949 -0.87626 -0.84910 Beta occ. eigenvalues -- -0.80445 -0.72505 -0.68108 -0.63330 -0.61055 Beta occ. eigenvalues -- -0.59623 -0.58154 -0.56388 -0.53945 -0.51852 Beta occ. eigenvalues -- -0.50200 -0.49347 -0.49055 -0.47691 -0.47468 Beta occ. eigenvalues -- -0.45146 -0.44071 -0.41871 -0.39463 -0.36375 Beta occ. eigenvalues -- -0.34871 Beta virt. eigenvalues -- -0.03202 0.02944 0.03250 0.03701 0.04523 Beta virt. eigenvalues -- 0.05179 0.05478 0.05759 0.06140 0.07738 Beta virt. eigenvalues -- 0.07895 0.08057 0.09612 0.10130 0.10749 Beta virt. eigenvalues -- 0.11122 0.11554 0.11989 0.12300 0.13031 Beta virt. eigenvalues -- 0.13424 0.13664 0.13814 0.13930 0.14899 Beta virt. eigenvalues -- 0.15107 0.15298 0.15711 0.16413 0.16676 Beta virt. eigenvalues -- 0.18341 0.18882 0.19138 0.19606 0.20176 Beta virt. eigenvalues -- 0.20539 0.21143 0.21662 0.22000 0.22297 Beta virt. eigenvalues -- 0.22576 0.23084 0.23864 0.24705 0.24952 Beta virt. eigenvalues -- 0.25624 0.26011 0.26421 0.27132 0.27211 Beta virt. eigenvalues -- 0.27695 0.28127 0.28772 0.28808 0.29302 Beta virt. eigenvalues -- 0.30448 0.31457 0.32007 0.32303 0.32853 Beta virt. eigenvalues -- 0.33441 0.34173 0.34266 0.34845 0.35382 Beta virt. eigenvalues -- 0.35607 0.36203 0.36612 0.37063 0.37533 Beta virt. eigenvalues -- 0.38138 0.38296 0.38817 0.39164 0.39714 Beta virt. eigenvalues -- 0.40118 0.40688 0.40974 0.41496 0.41956 Beta virt. eigenvalues -- 0.42675 0.43020 0.43340 0.43902 0.44497 Beta virt. eigenvalues -- 0.44655 0.44905 0.46048 0.46253 0.46399 Beta virt. eigenvalues -- 0.47195 0.47798 0.48494 0.48933 0.49476 Beta virt. eigenvalues -- 0.49845 0.50443 0.50933 0.51434 0.52031 Beta virt. eigenvalues -- 0.52419 0.53167 0.53554 0.54436 0.55011 Beta virt. eigenvalues -- 0.55402 0.56198 0.56679 0.56851 0.57632 Beta virt. eigenvalues -- 0.58107 0.59496 0.60333 0.60617 0.60932 Beta virt. eigenvalues -- 0.61924 0.62090 0.62640 0.62714 0.64805 Beta virt. eigenvalues -- 0.65191 0.65593 0.66469 0.67116 0.67656 Beta virt. eigenvalues -- 0.69076 0.69451 0.71324 0.71471 0.72182 Beta virt. eigenvalues -- 0.73262 0.73489 0.74102 0.74699 0.75413 Beta virt. eigenvalues -- 0.76354 0.76492 0.77235 0.78561 0.79307 Beta virt. eigenvalues -- 0.79857 0.80652 0.81100 0.81667 0.82436 Beta virt. eigenvalues -- 0.83134 0.84371 0.84500 0.84903 0.85418 Beta virt. eigenvalues -- 0.86195 0.86455 0.87078 0.87423 0.88278 Beta virt. eigenvalues -- 0.88469 0.89476 0.90027 0.90997 0.91201 Beta virt. eigenvalues -- 0.91941 0.92066 0.92833 0.93813 0.94169 Beta virt. eigenvalues -- 0.94787 0.95902 0.96795 0.97155 0.97649 Beta virt. eigenvalues -- 0.97856 0.98687 0.99240 0.99511 1.00779 Beta virt. eigenvalues -- 1.00894 1.01611 1.02553 1.02600 1.03207 Beta virt. eigenvalues -- 1.04061 1.04158 1.04884 1.06181 1.06395 Beta virt. eigenvalues -- 1.07245 1.08039 1.08926 1.09705 1.10180 Beta virt. eigenvalues -- 1.10850 1.12022 1.12763 1.13293 1.13983 Beta virt. eigenvalues -- 1.14464 1.14684 1.16221 1.17174 1.17301 Beta virt. eigenvalues -- 1.18099 1.18459 1.19362 1.19922 1.21302 Beta virt. eigenvalues -- 1.21571 1.22329 1.22795 1.24478 1.24763 Beta virt. eigenvalues -- 1.25984 1.26705 1.27392 1.28429 1.29362 Beta virt. eigenvalues -- 1.30700 1.31152 1.31383 1.32562 1.34299 Beta virt. eigenvalues -- 1.35248 1.35380 1.36172 1.36331 1.37918 Beta virt. eigenvalues -- 1.38577 1.38897 1.39469 1.40453 1.40947 Beta virt. eigenvalues -- 1.41167 1.42908 1.44093 1.44347 1.45241 Beta virt. eigenvalues -- 1.46562 1.47085 1.48275 1.49014 1.49835 Beta virt. eigenvalues -- 1.50623 1.51168 1.51288 1.52798 1.53267 Beta virt. eigenvalues -- 1.53413 1.54316 1.55255 1.55562 1.57013 Beta virt. eigenvalues -- 1.57784 1.58154 1.58523 1.59275 1.60235 Beta virt. eigenvalues -- 1.60753 1.61036 1.61910 1.63827 1.64190 Beta virt. eigenvalues -- 1.64580 1.65641 1.66376 1.66957 1.67907 Beta virt. eigenvalues -- 1.68121 1.68780 1.70199 1.71044 1.71768 Beta virt. eigenvalues -- 1.72930 1.74189 1.74573 1.74903 1.76199 Beta virt. eigenvalues -- 1.76590 1.77618 1.78584 1.80214 1.80502 Beta virt. eigenvalues -- 1.81032 1.82038 1.83640 1.84035 1.84497 Beta virt. eigenvalues -- 1.85155 1.85870 1.86210 1.87535 1.88125 Beta virt. eigenvalues -- 1.89401 1.90345 1.92417 1.93302 1.93873 Beta virt. eigenvalues -- 1.95124 1.95955 1.97545 1.98063 1.98473 Beta virt. eigenvalues -- 2.00012 2.01294 2.02256 2.03362 2.05262 Beta virt. eigenvalues -- 2.06341 2.07463 2.08177 2.09311 2.09994 Beta virt. eigenvalues -- 2.10530 2.11603 2.12414 2.13281 2.14338 Beta virt. eigenvalues -- 2.15664 2.16359 2.16958 2.18121 2.19523 Beta virt. eigenvalues -- 2.19664 2.20342 2.22811 2.22892 2.23455 Beta virt. eigenvalues -- 2.24560 2.26376 2.26894 2.28519 2.29236 Beta virt. eigenvalues -- 2.29894 2.31371 2.32311 2.33716 2.34902 Beta virt. eigenvalues -- 2.35577 2.37507 2.40104 2.40261 2.41469 Beta virt. eigenvalues -- 2.42044 2.43776 2.44998 2.45645 2.46873 Beta virt. eigenvalues -- 2.48345 2.49106 2.50360 2.52676 2.53087 Beta virt. eigenvalues -- 2.53820 2.56664 2.58276 2.60968 2.61417 Beta virt. eigenvalues -- 2.63767 2.65785 2.66319 2.69572 2.70151 Beta virt. eigenvalues -- 2.71593 2.72875 2.73711 2.75894 2.77257 Beta virt. eigenvalues -- 2.78200 2.81118 2.83142 2.85499 2.87588 Beta virt. eigenvalues -- 2.90268 2.91178 2.92425 2.94427 2.96436 Beta virt. eigenvalues -- 2.98920 3.00906 3.03325 3.05261 3.05770 Beta virt. eigenvalues -- 3.10103 3.11827 3.12979 3.15199 3.17889 Beta virt. eigenvalues -- 3.20052 3.23101 3.23677 3.24883 3.27296 Beta virt. eigenvalues -- 3.28150 3.29446 3.30008 3.30681 3.33832 Beta virt. eigenvalues -- 3.34829 3.36373 3.39304 3.40549 3.42511 Beta virt. eigenvalues -- 3.44364 3.45091 3.46269 3.48113 3.48325 Beta virt. eigenvalues -- 3.50201 3.51097 3.51417 3.52512 3.53995 Beta virt. eigenvalues -- 3.55180 3.57075 3.57433 3.59164 3.59494 Beta virt. eigenvalues -- 3.61112 3.62407 3.64356 3.64917 3.65837 Beta virt. eigenvalues -- 3.67306 3.68386 3.70222 3.70936 3.72727 Beta virt. eigenvalues -- 3.74112 3.75743 3.76374 3.77429 3.79013 Beta virt. eigenvalues -- 3.79575 3.80025 3.81115 3.82995 3.84000 Beta virt. eigenvalues -- 3.87856 3.89477 3.89965 3.91467 3.93072 Beta virt. eigenvalues -- 3.93628 3.95956 3.97204 3.98436 4.01926 Beta virt. eigenvalues -- 4.02595 4.03634 4.03971 4.05116 4.06049 Beta virt. eigenvalues -- 4.07379 4.07896 4.09586 4.10503 4.10887 Beta virt. eigenvalues -- 4.12452 4.14475 4.15684 4.15742 4.16916 Beta virt. eigenvalues -- 4.18777 4.20302 4.24439 4.24939 4.25911 Beta virt. eigenvalues -- 4.26475 4.30196 4.31227 4.31705 4.32048 Beta virt. eigenvalues -- 4.33546 4.35400 4.36264 4.37395 4.38954 Beta virt. eigenvalues -- 4.41459 4.43761 4.43961 4.47660 4.49303 Beta virt. eigenvalues -- 4.50537 4.52386 4.52689 4.55500 4.57158 Beta virt. eigenvalues -- 4.58947 4.60354 4.61195 4.62269 4.63302 Beta virt. eigenvalues -- 4.64671 4.66432 4.67019 4.68373 4.69703 Beta virt. eigenvalues -- 4.73195 4.73547 4.75630 4.75867 4.77045 Beta virt. eigenvalues -- 4.78648 4.79856 4.81637 4.84584 4.85618 Beta virt. eigenvalues -- 4.89479 4.91090 4.92195 4.93302 4.96211 Beta virt. eigenvalues -- 4.98001 4.98961 5.00086 5.01643 5.04517 Beta virt. eigenvalues -- 5.05189 5.06940 5.09981 5.10916 5.12682 Beta virt. eigenvalues -- 5.14239 5.14703 5.15578 5.16818 5.19173 Beta virt. eigenvalues -- 5.19281 5.20206 5.21698 5.22939 5.24565 Beta virt. eigenvalues -- 5.27418 5.28225 5.28810 5.33210 5.33697 Beta virt. eigenvalues -- 5.34303 5.36787 5.40273 5.41742 5.45781 Beta virt. eigenvalues -- 5.47670 5.52398 5.54232 5.55250 5.58618 Beta virt. eigenvalues -- 5.59758 5.62545 5.64033 5.69030 5.72654 Beta virt. eigenvalues -- 5.76392 5.77801 5.79578 5.81909 5.86150 Beta virt. eigenvalues -- 5.88327 5.91896 5.94028 5.95329 5.96709 Beta virt. eigenvalues -- 6.00068 6.02156 6.02882 6.06217 6.07988 Beta virt. eigenvalues -- 6.12627 6.15752 6.22661 6.24034 6.26309 Beta virt. eigenvalues -- 6.28399 6.30280 6.32206 6.37495 6.41868 Beta virt. eigenvalues -- 6.44247 6.45864 6.46962 6.49645 6.52401 Beta virt. eigenvalues -- 6.56835 6.57757 6.59163 6.61404 6.64500 Beta virt. eigenvalues -- 6.65309 6.68732 6.70491 6.71724 6.74329 Beta virt. eigenvalues -- 6.79226 6.82106 6.82947 6.85008 6.90531 Beta virt. eigenvalues -- 6.92011 6.93924 6.95517 6.99551 7.01815 Beta virt. eigenvalues -- 7.04423 7.04574 7.09759 7.13186 7.19451 Beta virt. eigenvalues -- 7.21079 7.23538 7.27435 7.28638 7.32888 Beta virt. eigenvalues -- 7.35829 7.39828 7.48233 7.50044 7.62244 Beta virt. eigenvalues -- 7.72861 7.79198 7.83493 7.97966 8.22206 Beta virt. eigenvalues -- 8.32253 8.37260 13.41187 14.97683 15.22953 Beta virt. eigenvalues -- 15.60391 17.44506 17.63196 18.07669 18.49403 Beta virt. eigenvalues -- 19.03723 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.358451 0.429000 -0.000168 -0.000580 -0.006397 -0.006621 2 C 0.429000 6.599064 0.405740 0.486904 -0.455775 -0.215140 3 H -0.000168 0.405740 0.381103 0.002097 -0.012860 -0.010046 4 H -0.000580 0.486904 0.002097 0.388986 -0.067431 -0.047632 5 C -0.006397 -0.455775 -0.012860 -0.067431 5.941085 0.285912 6 H -0.006621 -0.215140 -0.010046 -0.047632 0.285912 0.705015 7 C -0.013640 0.034822 -0.008156 -0.008946 -0.215159 -0.031213 8 H -0.005157 -0.078505 -0.011135 -0.007247 -0.042907 0.025358 9 H -0.007312 -0.007485 -0.009514 0.002684 -0.116974 -0.003079 10 C 0.001614 -0.031318 0.005507 -0.001129 0.156472 0.016444 11 H 0.000744 0.011177 0.001465 0.000485 0.054858 -0.000086 12 C 0.000973 0.003430 -0.001708 0.000954 -0.066448 -0.029393 13 H 0.000672 0.009139 -0.000552 0.001188 -0.015952 -0.030389 14 H -0.000003 0.001459 -0.000001 0.000154 0.010220 -0.002234 15 H -0.000050 -0.001213 -0.000159 0.000016 -0.005026 0.001104 16 O -0.001627 -0.029741 -0.002243 0.002698 -0.041428 0.008271 17 O 0.003539 0.031493 0.006242 -0.032356 -0.160543 0.050240 18 H -0.001406 -0.009224 0.000242 -0.000067 0.003015 0.022326 19 O -0.001751 -0.001701 0.000257 -0.000227 -0.021774 -0.020706 20 O 0.000645 -0.000366 -0.000043 -0.000132 -0.013352 0.006538 7 8 9 10 11 12 1 H -0.013640 -0.005157 -0.007312 0.001614 0.000744 0.000973 2 C 0.034822 -0.078505 -0.007485 -0.031318 0.011177 0.003430 3 H -0.008156 -0.011135 -0.009514 0.005507 0.001465 -0.001708 4 H -0.008946 -0.007247 0.002684 -0.001129 0.000485 0.000954 5 C -0.215159 -0.042907 -0.116974 0.156472 0.054858 -0.066448 6 H -0.031213 0.025358 -0.003079 0.016444 -0.000086 -0.029393 7 C 6.108433 0.369945 0.465320 -0.157490 -0.212892 0.118972 8 H 0.369945 0.500755 0.039427 -0.109825 -0.068036 0.047111 9 H 0.465320 0.039427 0.596125 -0.215984 -0.097829 0.052811 10 C -0.157490 -0.109825 -0.215984 6.045964 0.553355 -0.371406 11 H -0.212892 -0.068036 -0.097829 0.553355 0.808038 -0.264525 12 C 0.118972 0.047111 0.052811 -0.371406 -0.264525 6.266936 13 H -0.027361 -0.002323 0.011448 -0.098001 -0.000163 0.334614 14 H -0.010664 -0.005683 0.002499 0.038968 0.005532 0.346527 15 H 0.016094 0.007271 0.003453 -0.066171 -0.065074 0.524976 16 O 0.041339 -0.006004 0.000930 0.035264 0.000769 -0.044840 17 O -0.020060 -0.008831 -0.001764 0.005978 0.000209 0.002415 18 H 0.000684 -0.000110 -0.000059 0.003872 0.000223 -0.001942 19 O 0.016551 0.008722 0.022962 -0.051695 -0.087103 0.104540 20 O -0.008829 -0.003413 -0.014209 -0.132305 0.085576 0.014462 13 14 15 16 17 18 1 H 0.000672 -0.000003 -0.000050 -0.001627 0.003539 -0.001406 2 C 0.009139 0.001459 -0.001213 -0.029741 0.031493 -0.009224 3 H -0.000552 -0.000001 -0.000159 -0.002243 0.006242 0.000242 4 H 0.001188 0.000154 0.000016 0.002698 -0.032356 -0.000067 5 C -0.015952 0.010220 -0.005026 -0.041428 -0.160543 0.003015 6 H -0.030389 -0.002234 0.001104 0.008271 0.050240 0.022326 7 C -0.027361 -0.010664 0.016094 0.041339 -0.020060 0.000684 8 H -0.002323 -0.005683 0.007271 -0.006004 -0.008831 -0.000110 9 H 0.011448 0.002499 0.003453 0.000930 -0.001764 -0.000059 10 C -0.098001 0.038968 -0.066171 0.035264 0.005978 0.003872 11 H -0.000163 0.005532 -0.065074 0.000769 0.000209 0.000223 12 C 0.334614 0.346527 0.524976 -0.044840 0.002415 -0.001942 13 H 0.544894 -0.010752 -0.067232 -0.020494 0.004321 0.000040 14 H -0.010752 0.351491 -0.005237 -0.006615 -0.000696 0.000002 15 H -0.067232 -0.005237 0.481859 -0.002024 0.000009 -0.000096 16 O -0.020494 -0.006615 -0.002024 8.739308 -0.191900 0.015017 17 O 0.004321 -0.000696 0.000009 -0.191900 8.439596 0.193947 18 H 0.000040 0.000002 -0.000096 0.015017 0.193947 0.593726 19 O 0.039870 -0.002627 -0.005312 -0.003464 0.001831 0.000637 20 O 0.006162 0.001593 -0.018274 0.000292 0.000197 0.000124 19 20 1 H -0.001751 0.000645 2 C -0.001701 -0.000366 3 H 0.000257 -0.000043 4 H -0.000227 -0.000132 5 C -0.021774 -0.013352 6 H -0.020706 0.006538 7 C 0.016551 -0.008829 8 H 0.008722 -0.003413 9 H 0.022962 -0.014209 10 C -0.051695 -0.132305 11 H -0.087103 0.085576 12 C 0.104540 0.014462 13 H 0.039870 0.006162 14 H -0.002627 0.001593 15 H -0.005312 -0.018274 16 O -0.003464 0.000292 17 O 0.001831 0.000197 18 H 0.000637 0.000124 19 O 8.486458 -0.302100 20 O -0.302100 8.806488 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002461 0.002555 0.000658 0.000150 -0.000271 -0.001090 2 C 0.002555 -0.001737 -0.000549 -0.000130 -0.000391 -0.002544 3 H 0.000658 -0.000549 0.000385 -0.000122 0.000184 -0.000552 4 H 0.000150 -0.000130 -0.000122 0.000089 -0.000490 -0.000743 5 C -0.000271 -0.000391 0.000184 -0.000490 -0.013950 -0.013086 6 H -0.001090 -0.002544 -0.000552 -0.000743 -0.013086 0.007859 7 C -0.002162 0.002903 0.000029 0.000899 -0.005386 0.005531 8 H -0.000975 -0.000415 -0.000017 0.000221 0.007022 0.001547 9 H -0.003884 -0.008535 -0.002361 -0.000141 0.005380 0.007186 10 C 0.002201 0.006134 0.001605 0.000015 -0.002925 -0.005324 11 H 0.000382 0.000528 0.000041 0.000001 -0.001149 -0.002431 12 C -0.000117 0.001344 0.000427 0.000113 0.015166 0.002375 13 H -0.000044 0.000183 0.000131 0.000074 0.009353 -0.000081 14 H -0.000037 -0.000499 -0.000147 -0.000029 -0.004788 0.000302 15 H 0.000028 0.000225 0.000062 0.000004 0.001132 0.000238 16 O 0.000152 0.001823 0.000318 0.000091 0.000989 -0.000783 17 O -0.000023 -0.000073 -0.000015 0.000021 0.000146 0.000293 18 H 0.000029 0.000052 0.000016 0.000010 0.000089 -0.000263 19 O -0.000257 -0.001655 -0.000272 -0.000038 0.006450 0.000750 20 O 0.000008 0.000209 0.000018 -0.000004 -0.001325 0.000565 7 8 9 10 11 12 1 H -0.002162 -0.000975 -0.003884 0.002201 0.000382 -0.000117 2 C 0.002903 -0.000415 -0.008535 0.006134 0.000528 0.001344 3 H 0.000029 -0.000017 -0.002361 0.001605 0.000041 0.000427 4 H 0.000899 0.000221 -0.000141 0.000015 0.000001 0.000113 5 C -0.005386 0.007022 0.005380 -0.002925 -0.001149 0.015166 6 H 0.005531 0.001547 0.007186 -0.005324 -0.002431 0.002375 7 C 0.084862 0.008048 0.022637 -0.061109 -0.070968 0.000071 8 H 0.008048 0.004741 0.013135 -0.020598 -0.009465 -0.006546 9 H 0.022637 0.013135 0.046106 -0.063813 -0.023987 -0.003463 10 C -0.061109 -0.020598 -0.063813 0.060685 0.044729 0.028031 11 H -0.070968 -0.009465 -0.023987 0.044729 0.098470 0.005760 12 C 0.000071 -0.006546 -0.003463 0.028031 0.005760 -0.016898 13 H -0.010986 -0.002528 -0.003087 0.006585 0.010885 -0.009078 14 H 0.008217 0.003198 0.002687 -0.010683 -0.012357 0.011080 15 H 0.004007 -0.000042 0.000501 0.004589 -0.005979 -0.005987 16 O -0.001465 -0.001056 -0.000696 0.000421 0.000535 -0.000562 17 O -0.000168 -0.000098 0.000057 0.000326 0.000022 -0.000147 18 H -0.000220 -0.000037 -0.000068 0.000002 0.000028 0.000035 19 O 0.025413 0.004132 0.019248 -0.013036 -0.036606 -0.014554 20 O -0.007619 -0.000827 -0.003021 -0.001802 0.014627 0.001596 13 14 15 16 17 18 1 H -0.000044 -0.000037 0.000028 0.000152 -0.000023 0.000029 2 C 0.000183 -0.000499 0.000225 0.001823 -0.000073 0.000052 3 H 0.000131 -0.000147 0.000062 0.000318 -0.000015 0.000016 4 H 0.000074 -0.000029 0.000004 0.000091 0.000021 0.000010 5 C 0.009353 -0.004788 0.001132 0.000989 0.000146 0.000089 6 H -0.000081 0.000302 0.000238 -0.000783 0.000293 -0.000263 7 C -0.010986 0.008217 0.004007 -0.001465 -0.000168 -0.000220 8 H -0.002528 0.003198 -0.000042 -0.001056 -0.000098 -0.000037 9 H -0.003087 0.002687 0.000501 -0.000696 0.000057 -0.000068 10 C 0.006585 -0.010683 0.004589 0.000421 0.000326 0.000002 11 H 0.010885 -0.012357 -0.005979 0.000535 0.000022 0.000028 12 C -0.009078 0.011080 -0.005987 -0.000562 -0.000147 0.000035 13 H 0.011324 -0.003121 -0.007623 0.000164 -0.000304 0.000145 14 H -0.003121 -0.002235 0.007043 0.000217 0.000160 -0.000038 15 H -0.007623 0.007043 -0.001840 -0.000259 -0.000030 -0.000007 16 O 0.000164 0.000217 -0.000259 0.000264 -0.000142 0.000118 17 O -0.000304 0.000160 -0.000030 -0.000142 0.000088 0.000007 18 H 0.000145 -0.000038 -0.000007 0.000118 0.000007 0.000067 19 O 0.008148 -0.000513 -0.008465 0.000190 -0.000126 0.000060 20 O -0.008492 0.001954 0.009060 -0.000077 0.000025 -0.000010 19 20 1 H -0.000257 0.000008 2 C -0.001655 0.000209 3 H -0.000272 0.000018 4 H -0.000038 -0.000004 5 C 0.006450 -0.001325 6 H 0.000750 0.000565 7 C 0.025413 -0.007619 8 H 0.004132 -0.000827 9 H 0.019248 -0.003021 10 C -0.013036 -0.001802 11 H -0.036606 0.014627 12 C -0.014554 0.001596 13 H 0.008148 -0.008492 14 H -0.000513 0.001954 15 H -0.008465 0.009060 16 O 0.000190 -0.000077 17 O -0.000126 0.000025 18 H 0.000060 -0.000010 19 O 0.465772 -0.168147 20 O -0.168147 0.873239 Mulliken charges and spin densities: 1 2 1 H 0.249075 -0.000235 2 C -1.181758 -0.000571 3 H 0.253932 -0.000161 4 H 0.279582 -0.000006 5 C 0.790464 0.002154 6 H 0.275333 -0.000249 7 C -0.457749 0.002533 8 H 0.350587 -0.000559 9 H 0.276551 0.003882 10 C 0.371888 -0.023968 11 H 0.273276 0.013066 12 C -1.038460 0.008647 13 H 0.320870 0.001649 14 H 0.286068 0.000413 15 H 0.201088 -0.003343 16 O -0.493508 0.000245 17 O -0.323866 0.000020 18 H 0.179050 0.000013 19 O -0.183366 0.286493 20 O -0.429055 0.709977 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.399169 -0.000973 5 C 1.065796 0.001905 7 C 0.169389 0.005856 10 C 0.645164 -0.010902 12 C -0.230434 0.007365 16 O -0.493508 0.000245 17 O -0.144816 0.000033 19 O -0.183366 0.286493 20 O -0.429055 0.709977 APT charges: 1 1 H 0.002443 2 C -0.012747 3 H -0.005711 4 H 0.010947 5 C 0.450834 6 H -0.045214 7 C 0.008679 8 H 0.011732 9 H -0.006823 10 C 0.444723 11 H -0.044876 12 C -0.022006 13 H -0.001081 14 H 0.022659 15 H 0.012307 16 O -0.328314 17 O -0.299065 18 H 0.240051 19 O -0.333835 20 O -0.104701 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.005069 5 C 0.405619 7 C 0.013588 10 C 0.399846 12 C 0.011879 16 O -0.328314 17 O -0.059013 19 O -0.333835 20 O -0.104701 Electronic spatial extent (au): = 1510.7252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7723 Y= 0.4872 Z= 0.9630 Tot= 1.3271 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.0062 YY= -50.1173 ZZ= -53.0861 XY= -2.6271 XZ= -6.1011 YZ= -3.5527 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.9363 YY= 6.9526 ZZ= 3.9837 XY= -2.6271 XZ= -6.1011 YZ= -3.5527 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.1826 YYY= 12.3025 ZZZ= -3.4260 XYY= 4.3660 XXY= 2.2023 XXZ= 6.9994 XZZ= 2.7834 YZZ= 5.1994 YYZ= -7.1828 XYZ= -2.9123 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1375.1175 YYYY= -406.6833 ZZZZ= -190.1588 XXXY= -4.4581 XXXZ= -28.1587 YYYX= 42.4197 YYYZ= -12.8878 ZZZX= -1.2404 ZZZY= -5.9350 XXYY= -265.3516 XXZZ= -239.9828 YYZZ= -96.3577 XXYZ= -16.8597 YYXZ= -12.1343 ZZXY= 11.5252 N-N= 4.970570686148D+02 E-N=-2.160994891878D+03 KE= 4.950195880997D+02 Exact polarizability: 96.172 -0.357 80.862 0.336 -1.637 73.786 Approx polarizability: 93.566 1.129 83.524 0.250 -1.652 85.080 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.01392 -0.00497 -0.00464 2 C(13) 0.00016 0.17792 0.06349 0.05935 3 H(1) 0.00001 0.04806 0.01715 0.01603 4 H(1) 0.00000 -0.01582 -0.00565 -0.00528 5 C(13) -0.00001 -0.01080 -0.00385 -0.00360 6 H(1) 0.00014 0.63855 0.22785 0.21300 7 C(13) 0.00031 0.34601 0.12346 0.11541 8 H(1) -0.00023 -1.03673 -0.36993 -0.34581 9 H(1) -0.00009 -0.40595 -0.14485 -0.13541 10 C(13) -0.01001 -11.25861 -4.01735 -3.75547 11 H(1) 0.00325 14.51939 5.18088 4.84315 12 C(13) 0.00487 5.47982 1.95534 1.82787 13 H(1) -0.00023 -1.03415 -0.36901 -0.34495 14 H(1) -0.00029 -1.27545 -0.45511 -0.42544 15 H(1) -0.00017 -0.77606 -0.27692 -0.25887 16 O(17) 0.00031 -0.18570 -0.06626 -0.06194 17 O(17) -0.00007 0.04112 0.01467 0.01372 18 H(1) 0.00000 -0.00727 -0.00260 -0.00243 19 O(17) 0.03981 -24.13539 -8.61211 -8.05070 20 O(17) 0.03975 -24.09575 -8.59796 -8.03748 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001919 -0.000483 -0.001436 2 Atom 0.002323 -0.000970 -0.001354 3 Atom 0.001379 -0.000710 -0.000669 4 Atom 0.001587 -0.000749 -0.000838 5 Atom 0.005367 -0.003048 -0.002320 6 Atom 0.008312 -0.004353 -0.003959 7 Atom 0.006335 -0.005555 -0.000780 8 Atom 0.001475 -0.002447 0.000972 9 Atom 0.002948 -0.002316 -0.000632 10 Atom -0.000091 -0.003870 0.003961 11 Atom -0.006667 -0.009250 0.015917 12 Atom -0.010064 0.022685 -0.012621 13 Atom 0.001057 0.003557 -0.004614 14 Atom -0.001103 0.000926 0.000177 15 Atom -0.004339 0.009179 -0.004840 16 Atom 0.002770 -0.001619 -0.001151 17 Atom 0.001816 -0.000767 -0.001049 18 Atom 0.001357 -0.000411 -0.000946 19 Atom -0.660979 0.691591 -0.030611 20 Atom -1.189123 1.325289 -0.136166 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001727 0.000100 -0.000062 2 Atom -0.001087 0.000418 -0.000140 3 Atom -0.000647 0.000727 -0.000216 4 Atom -0.000450 -0.000059 0.000003 5 Atom -0.000306 0.002015 -0.000326 6 Atom 0.000283 -0.001747 -0.000174 7 Atom 0.000549 0.007384 -0.000204 8 Atom 0.000161 0.003578 -0.000014 9 Atom -0.004464 0.005928 -0.003487 10 Atom 0.003321 0.012646 0.008009 11 Atom 0.000133 0.007530 0.004904 12 Atom 0.000517 0.004214 0.005316 13 Atom 0.007480 0.000096 0.000299 14 Atom 0.002701 0.003187 0.003583 15 Atom 0.004045 0.002785 0.007910 16 Atom 0.001245 0.001585 0.000187 17 Atom 0.000719 -0.000139 0.000034 18 Atom 0.001101 -0.000207 -0.000111 19 Atom 0.551796 -0.357287 -1.055360 20 Atom 0.982391 -0.684971 -1.948314 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0014 -0.769 -0.274 -0.256 0.0514 0.1568 0.9863 1 H(1) Bbb -0.0014 -0.739 -0.264 -0.246 0.4611 0.8723 -0.1627 Bcc 0.0028 1.507 0.538 0.503 0.8859 -0.4631 0.0275 Baa -0.0014 -0.188 -0.067 -0.063 -0.0671 0.1493 0.9865 2 C(13) Bbb -0.0013 -0.174 -0.062 -0.058 0.2985 0.9465 -0.1229 Bcc 0.0027 0.362 0.129 0.121 0.9520 -0.2862 0.1081 Baa -0.0009 -0.484 -0.173 -0.162 -0.0849 0.5964 0.7982 3 H(1) Bbb -0.0009 -0.474 -0.169 -0.158 0.3849 0.7585 -0.5258 Bcc 0.0018 0.958 0.342 0.320 0.9190 -0.2626 0.2939 Baa -0.0008 -0.451 -0.161 -0.150 0.1177 0.5263 0.8421 4 H(1) Bbb -0.0008 -0.442 -0.158 -0.147 0.1415 0.8305 -0.5388 Bcc 0.0017 0.892 0.318 0.298 0.9829 -0.1826 -0.0233 Baa -0.0032 -0.431 -0.154 -0.144 -0.0908 0.8516 0.5162 5 C(13) Bbb -0.0027 -0.358 -0.128 -0.119 -0.2261 -0.5224 0.8221 Bcc 0.0059 0.789 0.282 0.263 0.9698 -0.0421 0.2400 Baa -0.0044 -2.367 -0.845 -0.790 0.0485 0.8681 0.4940 6 H(1) Bbb -0.0041 -2.202 -0.786 -0.734 0.1318 -0.4958 0.8584 Bcc 0.0086 4.569 1.630 1.524 0.9901 0.0235 -0.1385 Baa -0.0060 -0.800 -0.285 -0.267 -0.3599 0.7589 0.5428 7 C(13) Bbb -0.0050 -0.674 -0.240 -0.225 0.3915 0.6509 -0.6504 Bcc 0.0110 1.474 0.526 0.492 0.8469 0.0216 0.5313 Baa -0.0025 -1.352 -0.482 -0.451 -0.4010 0.8179 0.4125 8 H(1) Bbb -0.0023 -1.216 -0.434 -0.405 -0.5514 -0.5751 0.6043 Bcc 0.0048 2.567 0.916 0.856 0.7315 0.0148 0.6816 Baa -0.0051 -2.731 -0.974 -0.911 -0.3147 0.5016 0.8058 9 H(1) Bbb -0.0048 -2.585 -0.922 -0.862 0.6106 0.7570 -0.2328 Bcc 0.0100 5.316 1.897 1.773 0.7267 -0.4188 0.5445 Baa -0.0121 -1.626 -0.580 -0.542 -0.6002 -0.4196 0.6810 10 C(13) Bbb -0.0058 -0.776 -0.277 -0.259 -0.5506 0.8343 0.0288 Bcc 0.0179 2.402 0.857 0.801 0.5802 0.3576 0.7317 Baa -0.0109 -5.807 -2.072 -1.937 0.4880 0.8240 -0.2879 11 H(1) Bbb -0.0081 -4.326 -1.544 -1.443 0.8272 -0.5419 -0.1487 Bcc 0.0190 10.133 3.616 3.380 0.2785 0.1656 0.9461 Baa -0.0162 -2.169 -0.774 -0.724 -0.5591 -0.1051 0.8224 12 C(13) Bbb -0.0073 -0.985 -0.352 -0.329 0.8284 -0.1115 0.5490 Bcc 0.0235 3.154 1.126 1.052 0.0340 0.9882 0.1494 Baa -0.0053 -2.827 -1.009 -0.943 0.7494 -0.6389 0.1738 13 H(1) Bbb -0.0046 -2.454 -0.876 -0.818 -0.1454 0.0972 0.9846 Bcc 0.0099 5.280 1.884 1.761 0.6459 0.7631 0.0200 Baa -0.0037 -1.993 -0.711 -0.665 0.7168 0.1135 -0.6880 14 H(1) Bbb -0.0027 -1.442 -0.515 -0.481 -0.5032 0.7673 -0.3976 Bcc 0.0064 3.435 1.226 1.146 0.4827 0.6312 0.6071 Baa -0.0086 -4.610 -1.645 -1.538 -0.2638 -0.3407 0.9024 15 H(1) Bbb -0.0054 -2.866 -1.023 -0.956 0.9303 -0.3372 0.1446 Bcc 0.0140 7.476 2.668 2.494 0.2550 0.8776 0.4059 Baa -0.0021 0.149 0.053 0.050 -0.3596 0.8130 0.4580 16 O(17) Bbb -0.0016 0.113 0.040 0.038 -0.1506 -0.5349 0.8314 Bcc 0.0036 -0.262 -0.094 -0.087 0.9209 0.2300 0.3147 Baa -0.0011 0.079 0.028 0.026 0.1478 -0.4243 0.8934 17 O(17) Bbb -0.0009 0.067 0.024 0.022 -0.2059 0.8703 0.4474 Bcc 0.0020 -0.145 -0.052 -0.048 0.9673 0.2501 -0.0413 Baa -0.0010 -0.517 -0.184 -0.172 -0.0752 0.3354 0.9391 18 H(1) Bbb -0.0009 -0.499 -0.178 -0.166 -0.4326 0.8375 -0.3338 Bcc 0.0019 1.016 0.363 0.339 0.8985 0.4313 -0.0821 Baa -0.8601 62.237 22.208 20.760 0.8971 -0.4174 -0.1446 19 O(17) Bbb -0.7738 55.988 19.978 18.676 0.3456 0.4592 0.8183 Bcc 1.6339 -118.225 -42.186 -39.436 0.2752 0.7841 -0.5562 Baa -1.5304 110.740 39.515 36.939 0.9590 -0.1816 0.2173 20 O(17) Bbb -1.4860 107.528 38.369 35.867 -0.0722 0.5851 0.8078 Bcc 3.0164 -218.268 -77.883 -72.806 0.2739 0.7904 -0.5480 --------------------------------------------------------------------------------- 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 --- -2.7448 -0.0011 -0.0007 0.0005 3.7811 9.0206 Low frequencies --- 50.0181 80.8734 84.2872 Diagonal vibrational polarizability: 33.9793921 55.2177708 37.6623357 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 -- 49.9883 80.8721 84.2859 Red. masses -- 4.5185 3.6175 6.0561 Frc consts -- 0.0067 0.0139 0.0253 IR Inten -- 3.1040 3.5174 2.1414 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.08 -0.27 0.33 -0.06 0.14 -0.09 0.01 -0.15 2 6 -0.07 0.00 -0.17 0.18 0.02 0.15 -0.04 -0.03 -0.11 3 1 -0.08 -0.14 -0.20 0.09 0.11 0.20 0.03 -0.12 -0.15 4 1 -0.06 0.02 -0.15 0.23 0.08 0.24 -0.09 0.01 -0.15 5 6 0.01 0.07 -0.03 0.07 -0.08 -0.02 -0.02 -0.01 0.05 6 1 0.02 0.21 -0.02 0.15 -0.16 -0.07 -0.08 0.08 0.09 7 6 0.00 0.05 -0.05 -0.01 -0.13 -0.12 0.02 -0.02 0.10 8 1 -0.01 0.04 -0.05 -0.04 -0.29 -0.06 0.04 0.01 0.08 9 1 -0.01 0.05 -0.05 -0.07 -0.13 -0.27 0.03 -0.02 0.14 10 6 0.00 0.06 -0.06 0.04 -0.02 -0.07 0.03 -0.02 0.07 11 1 0.04 0.18 0.01 0.08 0.05 -0.02 0.06 0.13 0.14 12 6 0.05 0.02 -0.25 0.14 -0.03 -0.09 0.09 -0.06 -0.18 13 1 0.04 -0.11 -0.29 0.02 -0.10 -0.20 0.03 -0.24 -0.26 14 1 0.07 0.12 -0.32 0.32 -0.06 -0.17 0.18 0.05 -0.29 15 1 0.05 0.03 -0.29 0.15 0.05 0.05 0.10 -0.04 -0.17 16 8 0.08 -0.02 0.11 -0.08 -0.01 -0.01 0.03 -0.05 0.10 17 8 0.14 0.03 0.18 -0.08 0.08 0.03 -0.21 0.13 -0.05 18 1 0.22 0.12 0.27 -0.15 0.02 -0.01 -0.31 0.19 0.18 19 8 -0.09 -0.07 0.06 -0.11 0.03 -0.02 -0.03 -0.22 0.20 20 8 -0.13 -0.13 0.16 -0.11 0.11 0.12 0.15 0.25 -0.17 4 5 6 A A A Frequencies -- 112.0973 198.1015 228.2247 Red. masses -- 6.1853 2.9710 1.0819 Frc consts -- 0.0458 0.0687 0.0332 IR Inten -- 3.4843 7.9425 70.8717 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.06 0.10 0.03 0.03 -0.13 0.04 0.07 -0.31 2 6 0.08 0.12 0.01 0.01 -0.06 0.09 -0.02 -0.03 0.00 3 1 0.10 0.24 0.03 -0.23 -0.21 0.15 -0.26 -0.26 0.04 4 1 0.06 0.12 -0.02 0.18 -0.04 0.32 0.14 0.08 0.24 5 6 0.00 0.05 -0.08 0.10 0.03 0.02 0.01 0.00 0.00 6 1 -0.02 -0.04 -0.09 0.19 0.09 0.00 0.02 0.01 0.00 7 6 0.03 0.00 -0.05 0.02 0.04 -0.06 0.01 0.01 -0.01 8 1 0.06 -0.01 -0.06 -0.03 0.05 -0.04 0.01 0.01 -0.01 9 1 0.10 -0.02 -0.06 0.07 0.03 -0.05 0.01 0.01 0.00 10 6 -0.04 -0.09 0.06 -0.04 -0.04 -0.03 0.00 0.00 0.00 11 1 0.07 -0.11 0.16 0.02 -0.11 0.00 0.01 0.00 0.01 12 6 -0.16 -0.09 0.02 -0.15 -0.03 0.03 -0.01 0.00 0.00 13 1 -0.21 -0.07 -0.01 0.02 0.07 0.17 0.00 0.02 0.01 14 1 -0.13 -0.06 -0.01 -0.39 -0.02 0.15 -0.03 0.01 0.01 15 1 -0.19 -0.15 0.08 -0.16 -0.13 -0.16 -0.02 -0.01 -0.01 16 8 -0.09 0.12 -0.14 0.21 -0.04 0.05 0.02 0.00 0.00 17 8 0.28 -0.14 0.11 0.01 0.04 -0.13 0.02 0.04 0.03 18 1 0.45 -0.22 -0.24 0.10 0.34 0.33 -0.36 -0.48 -0.56 19 8 -0.14 -0.19 0.15 -0.10 -0.03 -0.02 0.00 -0.01 0.01 20 8 -0.01 0.22 -0.07 -0.08 0.07 0.01 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 245.3411 273.3976 286.4653 Red. masses -- 1.2328 3.1774 1.8263 Frc consts -- 0.0437 0.1399 0.0883 IR Inten -- 25.2082 1.2503 0.3775 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.14 0.43 0.01 0.14 -0.01 -0.27 -0.08 0.26 2 6 0.02 -0.03 -0.01 0.01 0.15 -0.03 -0.12 -0.09 0.08 3 1 0.39 0.28 -0.09 0.14 0.12 -0.08 -0.12 0.04 0.10 4 1 -0.20 -0.22 -0.38 -0.08 0.22 -0.11 -0.10 -0.33 0.00 5 6 0.03 -0.02 0.01 -0.01 0.12 0.13 0.01 0.03 -0.05 6 1 0.03 -0.01 0.01 -0.03 0.19 0.15 0.05 0.02 -0.07 7 6 0.01 0.01 0.00 -0.05 -0.02 0.07 0.01 0.03 -0.05 8 1 -0.01 0.05 0.00 -0.18 -0.03 0.12 0.03 0.06 -0.06 9 1 0.01 0.01 0.05 0.05 -0.04 0.00 0.05 0.03 -0.02 10 6 0.00 -0.01 -0.02 -0.07 -0.08 -0.02 -0.02 -0.02 0.00 11 1 0.01 -0.02 -0.02 -0.12 -0.06 -0.06 0.01 -0.05 0.02 12 6 -0.05 0.00 -0.01 0.12 -0.09 0.02 0.05 -0.02 0.06 13 1 0.05 0.04 0.07 -0.02 -0.19 -0.11 -0.25 -0.07 -0.17 14 1 -0.20 0.03 0.05 0.43 -0.22 -0.07 0.48 -0.16 -0.09 15 1 -0.06 -0.07 -0.14 0.18 0.13 0.26 0.05 0.15 0.48 16 8 0.05 -0.03 0.03 0.13 0.07 0.10 0.03 0.02 -0.04 17 8 0.01 0.05 0.03 0.00 -0.12 -0.10 0.05 0.12 0.01 18 1 -0.25 -0.26 -0.28 -0.10 -0.27 -0.28 0.00 0.08 -0.01 19 8 -0.02 0.01 -0.02 -0.07 0.00 -0.08 -0.02 -0.04 0.01 20 8 -0.02 0.03 0.02 -0.08 -0.01 -0.04 -0.01 -0.03 -0.04 10 11 12 A A A Frequencies -- 330.8379 336.5782 372.8393 Red. masses -- 2.4362 1.9478 2.1468 Frc consts -- 0.1571 0.1300 0.1758 IR Inten -- 1.5986 1.3879 3.1780 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.02 -0.12 -0.20 0.04 0.06 0.24 -0.05 -0.15 2 6 0.00 -0.03 -0.02 -0.11 0.00 0.04 0.10 -0.02 -0.04 3 1 -0.03 -0.15 -0.03 -0.17 -0.01 0.06 0.10 -0.06 -0.05 4 1 0.01 0.00 0.01 -0.07 -0.12 0.06 0.10 0.15 0.01 5 6 0.01 -0.03 0.03 -0.04 0.05 -0.01 0.00 -0.09 -0.02 6 1 -0.04 -0.06 0.05 -0.06 0.02 0.00 -0.03 -0.14 -0.01 7 6 0.06 0.05 0.10 0.01 -0.01 0.03 0.02 0.11 0.09 8 1 0.04 0.37 0.02 0.00 0.08 0.00 0.05 0.53 -0.04 9 1 0.18 0.04 0.40 0.11 -0.03 0.09 0.12 0.11 0.52 10 6 0.02 -0.10 -0.04 0.02 -0.09 -0.02 -0.04 0.01 -0.03 11 1 -0.03 -0.17 -0.10 -0.04 -0.05 -0.06 -0.04 0.04 -0.02 12 6 -0.10 -0.10 -0.08 0.14 -0.10 0.00 0.09 0.02 0.07 13 1 -0.39 -0.15 -0.30 0.52 -0.08 0.29 0.19 0.06 0.15 14 1 0.18 -0.03 -0.26 -0.28 -0.10 0.21 0.07 -0.12 0.16 15 1 -0.17 -0.15 0.21 0.22 -0.10 -0.46 0.15 0.16 0.03 16 8 -0.04 0.01 -0.01 -0.05 0.08 -0.05 -0.02 -0.06 -0.05 17 8 -0.01 0.00 0.02 0.02 0.04 0.00 0.01 0.05 0.03 18 1 0.05 0.06 0.07 0.08 0.06 -0.02 0.01 0.07 0.08 19 8 0.06 0.06 -0.13 0.00 -0.02 -0.05 -0.09 -0.03 -0.01 20 8 0.02 0.10 0.12 0.00 0.04 0.06 -0.09 -0.03 -0.08 13 14 15 A A A Frequencies -- 456.7196 471.7162 541.3194 Red. masses -- 3.7235 2.9101 3.6090 Frc consts -- 0.4576 0.3815 0.6231 IR Inten -- 3.7871 6.0700 11.6472 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.03 -0.13 0.29 -0.07 0.16 -0.20 0.05 0.08 2 6 0.04 -0.09 -0.03 -0.04 0.15 0.05 0.01 -0.03 0.00 3 1 0.14 -0.25 -0.10 -0.18 0.49 0.17 -0.09 -0.04 0.04 4 1 -0.01 -0.02 -0.09 0.05 0.26 0.20 0.08 -0.30 0.01 5 6 0.03 -0.06 0.09 -0.14 0.00 -0.17 0.11 0.08 -0.08 6 1 -0.07 -0.18 0.12 -0.12 0.09 -0.16 0.21 0.15 -0.11 7 6 -0.04 -0.11 0.13 -0.03 0.02 -0.03 0.19 0.05 -0.09 8 1 -0.07 -0.34 0.20 0.14 0.15 -0.13 0.31 0.24 -0.18 9 1 -0.09 -0.11 -0.11 0.05 0.01 0.12 0.31 0.04 0.13 10 6 -0.08 -0.01 0.19 -0.06 -0.04 0.11 0.07 -0.02 0.12 11 1 -0.13 -0.01 0.16 -0.08 -0.07 0.08 0.21 -0.09 0.22 12 6 -0.02 -0.08 -0.06 0.00 -0.09 -0.03 0.02 -0.07 -0.01 13 1 0.01 -0.39 -0.12 0.03 -0.31 -0.07 0.01 -0.22 -0.05 14 1 -0.05 0.22 -0.21 0.02 0.05 -0.12 -0.04 0.16 -0.10 15 1 0.00 -0.13 -0.28 0.04 -0.07 -0.16 0.00 -0.19 -0.15 16 8 0.02 0.06 -0.10 0.10 -0.17 0.00 -0.07 0.06 0.09 17 8 0.12 0.13 -0.03 0.02 0.03 0.02 -0.13 -0.13 0.03 18 1 0.13 0.15 -0.01 -0.14 -0.06 0.02 -0.03 -0.10 -0.01 19 8 -0.02 0.19 0.03 0.05 0.09 0.02 -0.06 0.14 0.04 20 8 -0.06 -0.05 -0.10 0.03 0.00 0.00 -0.09 -0.05 -0.12 16 17 18 A A A Frequencies -- 649.0769 815.9148 830.5447 Red. masses -- 3.3712 2.4652 2.5873 Frc consts -- 0.8368 0.9669 1.0515 IR Inten -- 4.0278 6.8720 0.2590 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.04 0.06 -0.02 0.02 0.00 -0.06 0.14 -0.14 2 6 -0.11 0.10 0.03 0.02 0.00 0.00 -0.07 0.06 0.05 3 1 -0.19 0.21 0.08 0.00 -0.01 0.00 0.22 -0.16 -0.10 4 1 -0.06 0.12 0.10 0.03 -0.04 0.00 -0.27 0.34 -0.13 5 6 -0.08 -0.01 0.02 0.05 0.06 0.00 0.01 -0.02 0.13 6 1 -0.31 -0.01 0.11 -0.09 -0.05 0.03 -0.01 -0.24 0.09 7 6 0.16 -0.15 0.15 0.10 0.16 0.07 0.01 0.17 -0.08 8 1 0.18 -0.21 0.16 0.12 -0.45 0.24 -0.20 -0.07 0.06 9 1 0.10 -0.14 0.06 -0.02 0.15 -0.53 -0.08 0.17 -0.34 10 6 0.25 0.01 -0.01 -0.04 0.04 0.13 0.10 0.02 -0.08 11 1 0.23 0.10 -0.01 -0.12 -0.18 -0.02 0.28 0.02 0.08 12 6 0.00 0.09 -0.01 -0.02 0.03 0.03 0.01 -0.17 0.00 13 1 -0.18 0.38 -0.07 0.09 -0.31 0.02 -0.02 0.02 0.03 14 1 -0.11 0.20 -0.01 0.11 0.11 -0.08 -0.05 -0.28 0.09 15 1 -0.18 -0.28 0.15 0.11 0.25 -0.15 -0.05 -0.26 0.10 16 8 0.03 -0.06 -0.03 -0.02 -0.08 -0.07 -0.01 -0.09 -0.07 17 8 0.03 0.03 0.00 -0.04 -0.02 0.05 -0.01 0.01 0.03 18 1 -0.01 0.02 0.02 -0.05 -0.02 0.05 -0.04 0.00 0.06 19 8 -0.08 -0.02 -0.07 -0.01 -0.10 -0.14 0.00 0.07 0.08 20 8 -0.10 -0.01 -0.07 -0.02 0.02 0.02 -0.01 -0.02 -0.03 19 20 21 A A A Frequencies -- 903.2108 907.2602 968.9295 Red. masses -- 2.0747 2.2228 1.8878 Frc consts -- 0.9972 1.0780 1.0442 IR Inten -- 1.1772 1.0138 9.7871 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.04 0.13 -0.43 0.42 -0.10 0.32 -0.25 -0.04 2 6 0.05 0.02 -0.05 -0.05 0.15 0.06 -0.07 -0.07 0.01 3 1 -0.26 0.12 0.09 0.08 -0.23 -0.06 0.11 0.10 -0.02 4 1 0.28 -0.38 0.11 -0.18 0.03 -0.14 -0.17 0.35 0.02 5 6 0.07 0.09 -0.04 0.11 -0.01 0.06 -0.07 -0.06 0.03 6 1 -0.18 0.10 0.05 0.19 -0.20 -0.02 -0.12 -0.03 0.06 7 6 0.05 -0.02 0.13 0.04 -0.11 -0.04 0.16 0.00 -0.03 8 1 -0.10 -0.18 0.23 0.02 0.15 -0.11 0.26 -0.14 -0.02 9 1 0.07 -0.04 -0.13 0.26 -0.14 0.18 0.24 -0.03 -0.16 10 6 -0.07 -0.01 -0.11 -0.09 -0.07 -0.01 -0.06 -0.05 -0.06 11 1 -0.11 0.19 -0.09 -0.08 -0.14 -0.02 0.05 -0.16 0.01 12 6 -0.03 -0.04 -0.07 -0.02 0.13 0.00 -0.07 0.05 -0.05 13 1 0.05 0.24 0.07 0.05 -0.06 0.00 0.15 -0.03 0.09 14 1 -0.02 -0.45 0.15 0.06 0.15 -0.06 0.10 -0.27 0.04 15 1 0.01 0.14 0.13 0.07 0.29 -0.12 0.12 0.48 -0.06 16 8 0.00 -0.06 -0.05 0.00 -0.09 -0.07 0.00 0.06 0.05 17 8 -0.03 -0.01 0.03 -0.01 0.00 0.02 0.01 0.00 -0.02 18 1 -0.03 -0.02 0.03 -0.05 -0.01 0.06 0.04 0.01 -0.03 19 8 0.01 0.07 0.09 0.01 0.01 0.03 0.01 0.04 0.04 20 8 0.00 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 22 23 24 A A A Frequencies -- 1015.2465 1026.9433 1070.8800 Red. masses -- 3.5165 2.1140 1.6130 Frc consts -- 2.1355 1.3136 1.0898 IR Inten -- 3.5253 5.8368 4.3701 Atom AN X Y Z X Y Z X Y Z 1 1 -0.32 0.28 -0.01 -0.06 0.10 -0.10 0.15 -0.07 -0.11 2 6 0.01 0.10 0.02 -0.03 0.02 0.05 0.00 -0.07 0.06 3 1 -0.06 -0.10 0.00 0.15 -0.15 -0.05 0.28 -0.16 -0.06 4 1 -0.01 -0.13 -0.07 -0.17 0.15 -0.10 -0.15 0.19 -0.06 5 6 0.04 -0.09 -0.05 0.00 -0.05 -0.06 -0.01 0.12 -0.02 6 1 0.17 -0.08 -0.10 0.26 -0.09 -0.16 0.12 0.09 -0.08 7 6 0.03 0.01 0.03 0.00 -0.05 0.02 0.01 0.02 0.01 8 1 0.37 -0.12 -0.05 0.43 -0.09 -0.12 0.10 -0.04 -0.01 9 1 -0.25 0.07 0.06 -0.16 -0.01 0.14 0.39 -0.07 -0.15 10 6 0.00 0.11 0.05 -0.02 0.10 0.08 -0.07 -0.06 0.05 11 1 -0.04 0.19 0.04 -0.18 0.35 0.01 -0.29 0.25 -0.06 12 6 -0.05 -0.09 -0.04 -0.02 -0.07 -0.06 0.08 0.02 -0.04 13 1 0.11 -0.01 0.10 0.05 0.19 0.07 -0.11 0.43 -0.08 14 1 0.03 -0.44 0.11 -0.04 -0.41 0.14 -0.16 0.06 0.07 15 1 0.04 0.18 0.08 -0.02 0.02 0.18 -0.10 -0.31 0.18 16 8 -0.17 -0.07 0.19 0.12 0.08 -0.07 -0.05 -0.06 0.02 17 8 0.16 0.05 -0.17 -0.09 -0.03 0.09 0.03 0.01 -0.03 18 1 -0.10 -0.02 -0.02 0.08 0.01 -0.02 -0.06 -0.02 0.02 19 8 0.00 -0.01 -0.04 0.00 -0.02 -0.05 0.00 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1138.1668 1148.0690 1169.5317 Red. masses -- 1.9930 2.0726 2.2463 Frc consts -- 1.5212 1.6096 1.8103 IR Inten -- 6.5683 38.7639 18.3136 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 -0.21 0.03 0.18 -0.19 0.07 0.18 -0.07 -0.16 2 6 -0.15 0.01 -0.06 -0.04 -0.03 -0.05 -0.01 -0.07 0.08 3 1 -0.16 0.46 0.03 -0.08 0.25 0.02 0.36 -0.20 -0.08 4 1 -0.09 0.35 0.13 0.06 0.10 0.13 -0.17 0.19 -0.07 5 6 0.21 -0.07 0.00 0.09 0.08 0.11 0.00 0.18 -0.08 6 1 0.43 0.06 -0.06 0.03 0.21 0.15 0.24 0.30 -0.17 7 6 0.02 -0.01 0.05 -0.06 -0.04 -0.08 -0.04 -0.09 0.09 8 1 -0.05 -0.06 0.09 -0.27 0.21 -0.07 -0.03 0.05 0.05 9 1 -0.05 0.00 0.02 0.05 -0.05 0.19 -0.14 -0.06 0.16 10 6 -0.05 0.05 -0.05 0.05 0.00 0.16 0.11 0.07 -0.08 11 1 -0.24 0.15 -0.19 0.25 0.03 0.35 0.11 -0.03 -0.12 12 6 0.02 -0.03 0.05 -0.04 0.01 -0.09 -0.09 -0.03 0.05 13 1 -0.09 -0.13 -0.06 0.15 0.20 0.10 0.08 -0.41 0.07 14 1 -0.03 0.17 -0.03 0.00 -0.36 0.10 0.17 -0.05 -0.07 15 1 -0.04 -0.20 -0.03 0.04 0.29 0.13 0.08 0.26 -0.19 16 8 -0.04 0.01 0.00 -0.04 -0.05 -0.05 -0.03 -0.05 -0.02 17 8 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 18 1 0.02 0.01 -0.01 -0.03 0.00 0.03 -0.05 -0.02 0.02 19 8 0.00 -0.01 0.02 -0.01 -0.01 -0.07 0.00 0.00 0.02 20 8 0.00 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 -0.01 28 29 30 A A A Frequencies -- 1182.2375 1273.2289 1289.7194 Red. masses -- 2.1410 3.2192 1.7547 Frc consts -- 1.7631 3.0747 1.7197 IR Inten -- 13.5646 13.4803 4.3773 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.05 0.08 0.00 -0.05 0.10 0.00 0.03 -0.07 2 6 0.03 -0.02 -0.02 0.01 0.00 -0.03 -0.01 0.00 0.02 3 1 -0.05 0.01 0.02 -0.05 0.03 0.00 0.02 0.00 0.00 4 1 0.11 -0.11 0.06 0.10 -0.04 0.07 -0.07 0.03 -0.05 5 6 -0.05 0.05 0.14 -0.02 0.03 0.11 0.02 -0.02 -0.08 6 1 -0.35 0.07 0.26 0.21 0.33 0.07 -0.21 -0.32 -0.04 7 6 0.07 -0.07 -0.11 -0.04 0.01 -0.02 0.02 -0.02 -0.02 8 1 0.29 0.13 -0.24 0.62 -0.10 -0.23 -0.61 0.15 0.16 9 1 0.33 -0.11 0.06 -0.36 0.08 0.10 0.39 -0.10 -0.09 10 6 -0.05 0.18 -0.04 -0.03 -0.04 -0.02 0.00 0.05 0.03 11 1 -0.24 0.38 -0.16 0.06 -0.20 0.01 0.03 0.38 0.15 12 6 -0.02 -0.08 0.07 0.03 0.01 -0.01 -0.03 -0.01 0.01 13 1 -0.06 -0.33 -0.02 -0.04 0.09 -0.04 0.02 -0.12 0.03 14 1 0.02 0.05 -0.02 -0.04 0.01 0.03 0.03 -0.05 0.01 15 1 -0.02 -0.14 -0.07 -0.01 -0.06 0.01 0.00 0.04 -0.02 16 8 -0.01 -0.03 -0.03 -0.01 -0.03 -0.05 0.01 0.02 0.04 17 8 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 18 1 -0.03 0.00 0.04 -0.04 0.00 0.04 0.03 0.00 -0.02 19 8 -0.02 -0.02 -0.01 0.25 -0.05 0.05 0.14 -0.05 -0.01 20 8 0.03 0.00 0.01 -0.24 0.06 -0.04 -0.12 0.03 -0.01 31 32 33 A A A Frequencies -- 1339.6096 1357.1721 1381.4724 Red. masses -- 1.3558 1.2967 1.1839 Frc consts -- 1.4335 1.4072 1.3313 IR Inten -- 1.4178 23.3171 5.3244 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.05 0.13 -0.01 0.02 -0.02 -0.19 0.13 -0.01 2 6 0.01 0.02 -0.05 0.00 0.00 0.02 0.05 -0.01 0.03 3 1 -0.14 0.01 0.00 0.03 -0.04 0.00 -0.10 -0.01 0.08 4 1 0.12 -0.13 0.03 -0.03 0.01 -0.02 -0.11 0.13 -0.12 5 6 -0.08 -0.03 0.06 0.00 -0.01 -0.01 -0.02 -0.09 0.00 6 1 0.61 -0.09 -0.22 0.04 0.23 0.01 0.06 0.71 0.10 7 6 -0.08 0.04 0.04 0.03 -0.01 0.03 0.03 0.02 -0.02 8 1 0.12 -0.06 -0.01 0.07 -0.09 0.04 -0.20 0.01 0.07 9 1 0.54 -0.10 -0.21 -0.10 0.02 0.04 0.08 0.00 -0.05 10 6 0.06 -0.03 -0.02 -0.11 -0.02 -0.07 0.02 -0.01 0.02 11 1 0.06 0.26 0.05 0.56 0.36 0.63 -0.15 0.08 -0.11 12 6 -0.04 0.01 0.02 0.02 0.00 0.04 -0.01 -0.01 0.00 13 1 0.06 -0.11 0.05 -0.12 -0.04 -0.08 0.04 0.03 0.05 14 1 0.10 -0.03 -0.03 -0.06 0.12 0.01 0.05 0.02 -0.05 15 1 0.01 0.08 -0.06 0.02 -0.04 -0.07 0.00 0.03 0.00 16 8 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.03 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 18 1 -0.02 0.00 0.01 0.02 0.00 -0.01 0.38 0.10 -0.32 19 8 -0.01 0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.01 20 8 0.00 0.00 0.00 0.03 0.00 0.01 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1385.8982 1406.8243 1414.7004 Red. masses -- 1.4103 1.2485 1.2821 Frc consts -- 1.5959 1.4559 1.5118 IR Inten -- 1.3667 58.6151 2.0351 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.02 -0.02 0.12 -0.06 -0.02 0.42 -0.23 0.12 2 6 0.00 -0.01 0.00 -0.04 0.02 0.00 -0.07 0.10 0.00 3 1 0.01 0.05 0.01 0.13 -0.03 -0.07 0.17 -0.39 -0.17 4 1 -0.01 0.06 0.01 0.07 -0.10 0.08 0.13 -0.41 0.07 5 6 0.04 0.00 0.00 0.06 0.03 -0.01 -0.03 -0.02 0.01 6 1 -0.25 -0.05 0.11 -0.22 -0.26 0.06 0.16 0.09 -0.04 7 6 -0.02 0.04 -0.03 -0.08 0.01 0.01 0.07 -0.01 -0.01 8 1 0.16 -0.02 -0.09 0.28 -0.05 -0.10 -0.20 0.08 0.05 9 1 -0.25 0.09 0.03 0.10 -0.03 -0.01 -0.15 0.04 -0.01 10 6 0.07 -0.15 0.00 0.01 -0.02 -0.02 -0.01 0.01 0.01 11 1 -0.23 0.68 -0.05 0.08 0.01 0.06 -0.08 0.03 -0.05 12 6 -0.05 -0.02 0.04 -0.01 0.02 0.00 0.00 -0.07 0.00 13 1 0.02 0.12 0.11 0.03 -0.06 0.01 -0.01 0.23 0.06 14 1 0.14 0.21 -0.18 0.05 -0.05 0.01 -0.06 0.25 -0.13 15 1 0.09 0.26 -0.13 -0.03 -0.06 -0.02 0.10 0.21 0.06 16 8 0.00 0.01 0.00 0.00 -0.04 0.04 0.00 -0.01 0.00 17 8 0.01 -0.01 0.00 -0.04 0.02 0.00 0.00 0.01 0.00 18 1 -0.12 -0.03 0.10 0.62 0.15 -0.51 0.08 0.02 -0.07 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1422.8509 1433.3611 1467.5974 Red. masses -- 1.3176 1.4964 1.0804 Frc consts -- 1.5716 1.8114 1.3711 IR Inten -- 45.1162 4.2220 8.3373 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 -0.09 0.00 0.12 0.03 -0.16 0.02 -0.02 0.04 2 6 -0.04 0.06 0.02 -0.03 0.03 0.04 0.01 0.00 0.00 3 1 0.12 -0.22 -0.09 0.09 -0.01 -0.02 -0.08 -0.04 0.02 4 1 0.03 -0.24 0.00 -0.06 -0.14 -0.07 -0.05 0.03 -0.06 5 6 0.03 -0.05 -0.01 0.09 -0.08 -0.05 0.01 -0.01 0.00 6 1 -0.11 0.28 0.09 -0.32 0.33 0.18 -0.01 0.01 0.02 7 6 -0.01 0.02 -0.02 -0.12 0.02 0.04 0.01 -0.04 0.06 8 1 -0.02 -0.07 0.02 0.26 -0.01 -0.09 0.09 0.65 -0.19 9 1 -0.01 0.03 0.05 0.46 -0.11 -0.18 -0.22 -0.02 -0.65 10 6 0.02 -0.05 0.01 0.01 0.05 -0.01 0.00 -0.02 0.01 11 1 -0.09 0.16 -0.03 0.14 -0.22 0.03 0.00 0.04 0.02 12 6 0.00 0.12 0.00 -0.01 -0.06 0.00 0.01 0.02 -0.01 13 1 0.03 -0.38 -0.10 0.03 0.19 0.09 -0.01 -0.11 -0.05 14 1 0.14 -0.43 0.22 0.00 0.17 -0.13 -0.09 -0.03 0.07 15 1 -0.18 -0.36 -0.12 0.07 0.14 0.04 -0.01 0.01 0.07 16 8 0.00 0.02 -0.01 0.00 0.03 -0.01 0.00 0.00 0.00 17 8 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 18 1 -0.15 -0.04 0.13 -0.24 -0.06 0.21 0.01 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1489.8871 1493.0048 1509.4542 Red. masses -- 1.0593 1.0670 1.0498 Frc consts -- 1.3854 1.4013 1.4093 IR Inten -- 4.2958 6.8477 6.6251 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.04 0.13 -0.04 -0.21 0.60 -0.36 0.08 0.22 2 6 0.00 0.00 -0.01 0.02 0.02 -0.03 -0.03 -0.01 -0.03 3 1 -0.06 -0.09 0.00 -0.29 -0.52 -0.01 0.51 -0.01 -0.21 4 1 -0.02 0.09 0.00 -0.12 0.39 -0.06 0.35 0.22 0.56 5 6 0.00 0.01 0.00 0.04 0.01 -0.03 -0.01 -0.03 -0.02 6 1 0.01 -0.04 -0.01 -0.13 -0.01 0.03 -0.03 0.11 0.01 7 6 0.02 -0.02 0.01 -0.03 0.01 0.00 0.00 0.00 0.01 8 1 -0.01 0.10 -0.01 0.04 -0.09 0.01 -0.04 0.05 0.00 9 1 -0.05 0.00 -0.08 0.08 -0.02 0.07 0.03 -0.01 -0.08 10 6 -0.04 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.05 -0.09 0.06 0.02 -0.02 0.00 0.00 0.00 0.00 12 6 -0.04 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.22 0.35 0.28 -0.05 -0.05 -0.05 0.01 -0.02 0.00 14 1 0.60 -0.06 -0.28 -0.11 0.01 0.05 -0.02 0.00 0.00 15 1 -0.13 -0.37 -0.28 0.03 0.08 0.04 0.00 0.00 0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.00 0.02 -0.02 0.00 0.02 -0.04 -0.01 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1526.8229 3038.5129 3054.7274 Red. masses -- 1.0520 1.0845 1.0370 Frc consts -- 1.4450 5.8992 5.7013 IR Inten -- 6.0926 17.6129 13.3513 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.26 -0.48 -0.21 2 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.04 -0.01 3 1 -0.01 -0.01 0.00 -0.03 0.02 -0.10 0.22 -0.11 0.63 4 1 -0.01 0.00 -0.02 0.01 0.01 -0.01 0.34 0.10 -0.26 5 6 0.00 0.01 0.00 -0.03 0.01 -0.08 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.36 -0.14 0.90 0.01 0.00 0.03 7 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 8 1 0.02 -0.05 0.01 -0.05 -0.04 -0.11 -0.03 -0.02 -0.07 9 1 -0.04 0.01 0.05 0.01 0.03 0.00 0.01 0.07 0.00 10 6 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 0.06 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 12 6 -0.02 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.54 -0.29 0.31 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 -0.04 0.25 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.19 -0.14 0.61 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3067.4508 3069.2946 3090.5108 Red. masses -- 1.0514 1.0462 1.0849 Frc consts -- 5.8287 5.8070 6.1053 IR Inten -- 15.2874 3.8362 16.0562 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.04 -0.02 -0.02 -0.03 -0.01 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.02 -0.01 0.04 0.01 -0.01 0.03 0.00 0.00 0.00 4 1 0.04 0.01 -0.03 0.03 0.01 -0.02 0.01 0.00 -0.01 5 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.03 -0.01 0.08 0.03 -0.01 0.07 0.01 0.00 0.02 7 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.00 0.01 -0.02 8 1 0.19 0.16 0.51 0.15 0.13 0.42 0.08 0.06 0.20 9 1 -0.09 -0.44 0.01 -0.08 -0.37 0.01 -0.03 -0.15 0.00 10 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.05 0.02 -0.06 11 1 0.13 0.04 -0.15 0.11 0.03 -0.13 -0.62 -0.18 0.69 12 6 0.01 0.03 -0.01 0.00 -0.04 0.00 -0.01 0.00 0.01 13 1 -0.23 -0.07 0.31 0.26 0.08 -0.35 0.07 0.02 -0.10 14 1 -0.15 -0.16 -0.30 0.19 0.19 0.37 -0.03 -0.02 -0.05 15 1 0.31 -0.13 0.05 -0.40 0.16 -0.06 0.05 -0.02 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3115.7943 3130.3881 3149.3786 Red. masses -- 1.1021 1.1022 1.1017 Frc consts -- 6.3040 6.3638 6.4382 IR Inten -- 6.1905 23.2247 17.7064 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.09 -0.04 0.32 0.60 0.24 0.00 0.01 0.00 2 6 0.01 0.01 0.01 -0.04 -0.04 -0.07 0.00 0.00 0.00 3 1 -0.03 0.02 -0.09 0.21 -0.12 0.61 0.00 0.00 0.00 4 1 -0.02 0.00 0.02 -0.07 -0.02 0.03 0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.01 -0.01 0.04 0.04 -0.02 0.10 0.00 0.00 0.01 7 6 -0.03 -0.08 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 0.20 0.15 0.55 0.03 0.02 0.08 0.01 0.01 0.03 9 1 0.15 0.76 -0.04 0.02 0.11 -0.01 0.00 0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.08 -0.03 0.09 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 13 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.40 -0.13 0.52 14 1 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.30 0.32 0.57 15 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 -0.02 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3152.8835 3155.4009 3827.0223 Red. masses -- 1.1013 1.1039 1.0686 Frc consts -- 6.4502 6.4756 9.2209 IR Inten -- 10.9817 13.8367 28.6473 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.28 0.13 0.01 0.01 0.01 0.00 0.00 0.00 2 6 -0.06 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.10 0.04 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.70 0.19 -0.53 0.02 0.00 -0.01 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 1 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.05 0.02 -0.06 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.09 0.01 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.23 0.08 -0.34 0.00 0.00 0.00 14 1 -0.01 -0.01 -0.02 0.13 0.16 0.28 0.00 0.00 0.00 15 1 -0.02 0.01 0.00 0.75 -0.32 0.13 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 -0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.47 -0.78 0.40 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 663.773332024.473462315.91284 X 0.99911 -0.03920 -0.01586 Y 0.03895 0.99912 -0.01587 Z 0.01647 0.01524 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13049 0.04278 0.03740 Rotational constants (GHZ): 2.71891 0.89146 0.77928 Zero-point vibrational energy 436264.7 (Joules/Mol) 104.26977 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.92 116.36 121.27 161.28 285.02 (Kelvin) 328.36 352.99 393.36 412.16 476.00 484.26 536.43 657.12 678.69 778.84 933.88 1173.92 1194.97 1299.52 1305.34 1394.07 1460.71 1477.54 1540.76 1637.57 1651.81 1682.69 1700.97 1831.89 1855.62 1927.40 1952.67 1987.63 1994.00 2024.10 2035.44 2047.16 2062.28 2111.54 2143.61 2148.10 2171.77 2196.75 4371.74 4395.07 4413.37 4416.02 4446.55 4482.93 4503.92 4531.25 4536.29 4539.91 5506.22 Zero-point correction= 0.166164 (Hartree/Particle) Thermal correction to Energy= 0.177055 Thermal correction to Enthalpy= 0.177999 Thermal correction to Gibbs Free Energy= 0.128795 Sum of electronic and zero-point Energies= -497.698217 Sum of electronic and thermal Energies= -497.687327 Sum of electronic and thermal Enthalpies= -497.686383 Sum of electronic and thermal Free Energies= -497.735586 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.103 38.265 103.558 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.522 Vibrational 109.326 32.303 32.045 Vibration 1 0.595 1.978 4.818 Vibration 2 0.600 1.962 3.870 Vibration 3 0.601 1.960 3.789 Vibration 4 0.607 1.939 3.232 Vibration 5 0.637 1.843 2.151 Vibration 6 0.651 1.798 1.893 Vibration 7 0.660 1.770 1.764 Vibration 8 0.676 1.722 1.575 Vibration 9 0.684 1.699 1.495 Vibration 10 0.713 1.614 1.256 Vibration 11 0.717 1.602 1.228 Vibration 12 0.744 1.528 1.068 Vibration 13 0.815 1.346 0.776 Vibration 14 0.829 1.313 0.733 Vibration 15 0.896 1.159 0.562 Q Log10(Q) Ln(Q) Total Bot 0.573627D-59 -59.241371 -136.408297 Total V=0 0.154458D+18 17.188809 39.578695 Vib (Bot) 0.736127D-73 -73.133047 -168.395064 Vib (Bot) 1 0.413543D+01 0.616521 1.419592 Vib (Bot) 2 0.254619D+01 0.405890 0.934597 Vib (Bot) 3 0.244173D+01 0.387698 0.892707 Vib (Bot) 4 0.182627D+01 0.261565 0.602275 Vib (Bot) 5 0.100726D+01 0.003141 0.007232 Vib (Bot) 6 0.863670D+00 -0.063652 -0.146564 Vib (Bot) 7 0.797254D+00 -0.098403 -0.226582 Vib (Bot) 8 0.705658D+00 -0.151406 -0.348625 Vib (Bot) 9 0.668842D+00 -0.174676 -0.402207 Vib (Bot) 10 0.564476D+00 -0.248355 -0.571858 Vib (Bot) 11 0.552874D+00 -0.257374 -0.592626 Vib (Bot) 12 0.487356D+00 -0.312154 -0.718761 Vib (Bot) 13 0.373421D+00 -0.427801 -0.985049 Vib (Bot) 14 0.357058D+00 -0.447261 -1.029856 Vib (Bot) 15 0.292318D+00 -0.534145 -1.229914 Vib (V=0) 0.198213D+04 3.297133 7.591928 Vib (V=0) 1 0.466555D+01 0.668903 1.540206 Vib (V=0) 2 0.309482D+01 0.490635 1.129729 Vib (V=0) 3 0.299240D+01 0.476019 1.096075 Vib (V=0) 4 0.239348D+01 0.379029 0.872747 Vib (V=0) 5 0.162453D+01 0.210728 0.485219 Vib (V=0) 6 0.149796D+01 0.175501 0.404105 Vib (V=0) 7 0.144107D+01 0.158685 0.365386 Vib (V=0) 8 0.136484D+01 0.135083 0.311039 Vib (V=0) 9 0.133507D+01 0.125506 0.288987 Vib (V=0) 10 0.125408D+01 0.098324 0.226400 Vib (V=0) 11 0.124543D+01 0.095320 0.219483 Vib (V=0) 12 0.119822D+01 0.078538 0.180840 Vib (V=0) 13 0.112405D+01 0.050787 0.116942 Vib (V=0) 14 0.111440D+01 0.047042 0.108319 Vib (V=0) 15 0.107918D+01 0.033094 0.076202 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.631500D+06 5.800373 13.355853 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003488 0.000003116 0.000001777 2 6 0.000003143 0.000001043 0.000000681 3 1 -0.000001964 -0.000002684 -0.000008085 4 1 -0.000011426 -0.000005433 0.000005254 5 6 -0.000004341 -0.000023239 -0.000013939 6 1 -0.000000442 0.000000706 0.000007360 7 6 0.000000292 -0.000008299 -0.000009434 8 1 -0.000004236 -0.000001630 -0.000009730 9 1 0.000002398 0.000005654 0.000000645 10 6 -0.000036759 0.000015755 -0.000015701 11 1 0.000002838 -0.000007380 0.000004330 12 6 -0.000012639 0.000004392 0.000014127 13 1 0.000002279 -0.000002358 -0.000000973 14 1 0.000000907 -0.000009404 -0.000009781 15 1 0.000012274 0.000004307 -0.000001014 16 8 0.000001608 0.000019460 0.000012731 17 8 -0.000027888 0.000040758 -0.000024685 18 1 0.000024183 -0.000033305 0.000016474 19 8 -0.000013702 -0.000000223 0.000003638 20 8 0.000059986 -0.000001236 0.000026327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059986 RMS 0.000015353 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062163 RMS 0.000012241 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 --- 0.00236 0.00272 0.00295 0.00401 0.00446 Eigenvalues --- 0.00598 0.01040 0.03384 0.03557 0.03749 Eigenvalues --- 0.03948 0.04430 0.04454 0.04529 0.04559 Eigenvalues --- 0.05489 0.05857 0.06919 0.07326 0.07815 Eigenvalues --- 0.10804 0.12434 0.12532 0.13247 0.13483 Eigenvalues --- 0.14279 0.14845 0.17802 0.18029 0.18546 Eigenvalues --- 0.19055 0.20075 0.23590 0.25767 0.27060 Eigenvalues --- 0.28430 0.30048 0.30737 0.32309 0.33394 Eigenvalues --- 0.33818 0.33990 0.34091 0.34166 0.34260 Eigenvalues --- 0.34444 0.34743 0.34918 0.35070 0.35101 Eigenvalues --- 0.38701 0.43043 0.52509 0.53607 Angle between quadratic step and forces= 75.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034720 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06000 -0.00001 0.00000 -0.00001 -0.00001 2.05999 R2 2.06133 -0.00001 0.00000 -0.00002 -0.00002 2.06131 R3 2.05537 -0.00001 0.00000 -0.00003 -0.00003 2.05534 R4 2.86614 0.00000 0.00000 -0.00002 -0.00002 2.86612 R5 2.06840 -0.00001 0.00000 -0.00003 -0.00003 2.06837 R6 2.88386 -0.00001 0.00000 -0.00003 -0.00003 2.88383 R7 2.69984 0.00002 0.00000 0.00008 0.00008 2.69992 R8 2.06359 -0.00001 0.00000 -0.00003 -0.00003 2.06356 R9 2.06059 -0.00001 0.00000 -0.00002 -0.00002 2.06057 R10 2.87123 -0.00001 0.00000 0.00002 0.00002 2.87124 R11 2.06069 0.00000 0.00000 0.00001 0.00001 2.06069 R12 2.85903 0.00000 0.00000 -0.00001 -0.00001 2.85902 R13 2.76653 -0.00004 0.00000 -0.00013 -0.00013 2.76640 R14 2.05743 0.00000 0.00000 0.00001 0.00001 2.05744 R15 2.05760 -0.00001 0.00000 -0.00004 -0.00004 2.05756 R16 2.05587 -0.00001 0.00000 -0.00004 -0.00004 2.05584 R17 2.68956 0.00000 0.00000 0.00002 0.00002 2.68958 R18 1.81900 -0.00004 0.00000 -0.00009 -0.00009 1.81891 R19 2.45535 -0.00006 0.00000 -0.00009 -0.00009 2.45525 A1 1.89794 0.00000 0.00000 -0.00003 -0.00003 1.89791 A2 1.89337 0.00000 0.00000 -0.00003 -0.00003 1.89334 A3 1.92047 0.00000 0.00000 0.00000 0.00000 1.92047 A4 1.89787 0.00000 0.00000 0.00001 0.00001 1.89788 A5 1.92583 0.00000 0.00000 0.00004 0.00004 1.92587 A6 1.92768 0.00000 0.00000 0.00002 0.00002 1.92770 A7 1.91769 0.00000 0.00000 0.00003 0.00003 1.91772 A8 1.95996 0.00000 0.00000 0.00000 0.00000 1.95996 A9 1.94170 0.00001 0.00000 0.00003 0.00003 1.94172 A10 1.92583 0.00000 0.00000 -0.00001 -0.00001 1.92582 A11 1.89052 0.00000 0.00000 -0.00004 -0.00004 1.89048 A12 1.82535 -0.00001 0.00000 -0.00001 -0.00001 1.82534 A13 1.88928 0.00001 0.00000 0.00001 0.00001 1.88929 A14 1.89519 0.00000 0.00000 0.00001 0.00001 1.89520 A15 2.03054 -0.00002 0.00000 -0.00004 -0.00004 2.03050 A16 1.86207 0.00000 0.00000 0.00000 0.00000 1.86206 A17 1.89367 0.00000 0.00000 0.00001 0.00001 1.89367 A18 1.88627 0.00001 0.00000 0.00001 0.00001 1.88629 A19 1.90846 0.00000 0.00000 -0.00004 -0.00004 1.90842 A20 2.03355 -0.00001 0.00000 -0.00007 -0.00007 2.03348 A21 1.83802 -0.00002 0.00000 -0.00014 -0.00014 1.83788 A22 1.92370 0.00000 0.00000 0.00010 0.00010 1.92380 A23 1.83915 0.00000 0.00000 0.00005 0.00005 1.83920 A24 1.90944 0.00001 0.00000 0.00010 0.00010 1.90954 A25 1.93713 -0.00001 0.00000 -0.00009 -0.00009 1.93704 A26 1.91476 -0.00001 0.00000 -0.00005 -0.00005 1.91471 A27 1.91674 0.00002 0.00000 0.00016 0.00016 1.91689 A28 1.88741 0.00000 0.00000 -0.00004 -0.00004 1.88737 A29 1.90245 0.00000 0.00000 -0.00004 -0.00004 1.90240 A30 1.90485 0.00000 0.00000 0.00006 0.00006 1.90491 A31 1.89179 0.00000 0.00000 -0.00003 -0.00003 1.89176 A32 1.76978 0.00001 0.00000 0.00001 0.00001 1.76979 A33 1.95878 -0.00005 0.00000 -0.00009 -0.00009 1.95869 D1 -0.98890 0.00000 0.00000 -0.00001 -0.00001 -0.98891 D2 1.16158 0.00000 0.00000 0.00000 0.00000 1.16158 D3 -3.08236 0.00000 0.00000 0.00001 0.00001 -3.08236 D4 -3.08329 0.00000 0.00000 0.00001 0.00001 -3.08327 D5 -0.93281 0.00000 0.00000 0.00002 0.00002 -0.93278 D6 1.10644 0.00000 0.00000 0.00003 0.00003 1.10647 D7 1.10098 0.00000 0.00000 -0.00004 -0.00004 1.10094 D8 -3.03173 0.00000 0.00000 -0.00002 -0.00002 -3.03175 D9 -0.99248 0.00000 0.00000 -0.00002 -0.00002 -0.99250 D10 1.42956 0.00000 0.00000 -0.00012 -0.00012 1.42944 D11 -0.58560 0.00000 0.00000 -0.00013 -0.00013 -0.58573 D12 -2.71708 0.00000 0.00000 -0.00013 -0.00013 -2.71721 D13 -2.70772 0.00000 0.00000 -0.00009 -0.00009 -2.70781 D14 1.56030 0.00000 0.00000 -0.00010 -0.00010 1.56021 D15 -0.57118 0.00000 0.00000 -0.00009 -0.00009 -0.57127 D16 -0.67816 0.00000 0.00000 -0.00015 -0.00015 -0.67831 D17 -2.69332 -0.00001 0.00000 -0.00016 -0.00016 -2.69348 D18 1.45839 -0.00001 0.00000 -0.00016 -0.00016 1.45823 D19 1.17525 0.00001 0.00000 0.00048 0.00048 1.17573 D20 -0.93424 0.00000 0.00000 0.00045 0.00045 -0.93378 D21 -2.98813 0.00001 0.00000 0.00049 0.00049 -2.98763 D22 -3.10834 0.00000 0.00000 -0.00007 -0.00007 -3.10842 D23 -0.91325 0.00000 0.00000 -0.00002 -0.00002 -0.91327 D24 1.20615 0.00000 0.00000 -0.00004 -0.00004 1.20611 D25 -0.97410 0.00000 0.00000 -0.00008 -0.00008 -0.97418 D26 1.22099 0.00000 0.00000 -0.00002 -0.00002 1.22097 D27 -2.94279 0.00000 0.00000 -0.00005 -0.00005 -2.94284 D28 1.03868 0.00000 0.00000 -0.00007 -0.00007 1.03861 D29 -3.04941 0.00000 0.00000 -0.00001 -0.00001 -3.04943 D30 -0.93001 0.00000 0.00000 -0.00004 -0.00004 -0.93005 D31 1.05717 -0.00001 0.00000 0.00028 0.00028 1.05745 D32 -1.02761 0.00000 0.00000 0.00041 0.00041 -1.02719 D33 -3.12121 -0.00001 0.00000 0.00027 0.00027 -3.12094 D34 -3.03859 -0.00001 0.00000 0.00026 0.00026 -3.03833 D35 1.15981 0.00000 0.00000 0.00039 0.00039 1.16021 D36 -0.93379 0.00000 0.00000 0.00025 0.00025 -0.93354 D37 -1.02408 0.00001 0.00000 0.00044 0.00044 -1.02364 D38 -3.10886 0.00001 0.00000 0.00057 0.00057 -3.10829 D39 1.08072 0.00001 0.00000 0.00043 0.00043 1.08115 D40 2.88738 0.00000 0.00000 0.00060 0.00060 2.88798 D41 0.87042 0.00001 0.00000 0.00068 0.00068 0.87110 D42 -1.19749 -0.00001 0.00000 0.00048 0.00048 -1.19701 D43 1.88018 0.00000 0.00000 0.00044 0.00044 1.88062 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001437 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-2.917282D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5167 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0946 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5261 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4287 -DE/DX = 0.0 ! ! R8 R(7,8) 1.092 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0904 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5194 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0905 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5129 -DE/DX = 0.0 ! ! R13 R(10,19) 1.464 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0887 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0888 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0879 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4233 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9626 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2993 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.7442 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4822 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.035 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7399 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.3419 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.448 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.8754 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.2974 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.251 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.3419 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.319 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.5851 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.2477 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.5864 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.3413 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.6886 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.4991 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.0755 -DE/DX = 0.0 ! ! A19 A(7,10,11) 109.3466 -DE/DX = 0.0 ! ! A20 A(7,10,12) 116.5138 -DE/DX = 0.0 ! ! A21 A(7,10,19) 105.3108 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.22 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.3756 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.403 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.9892 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.7077 -DE/DX = 0.0 ! ! A27 A(10,12,15) 109.821 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.1406 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.0021 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.1397 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.3915 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.4011 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.2297 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -56.66 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 66.5534 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -176.6064 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -176.6593 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -53.4459 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 63.3943 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 63.0814 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -173.7052 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -56.865 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 81.9079 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -33.5523 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -155.6773 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -155.1409 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 89.3988 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -32.7261 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -38.8555 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -154.3157 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 83.5593 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 67.337 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -53.5277 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -171.207 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -178.095 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -52.3255 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 69.1074 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -55.812 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 69.9575 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -168.6096 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 59.5118 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -174.7186 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -53.2858 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 60.5716 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -58.8775 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -178.8322 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -174.0985 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 66.4524 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -53.5023 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -58.6752 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) -178.1243 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 61.921 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 165.4348 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 49.8717 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -68.6111 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 17:47:19 2017.