Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224594/Gau-129201.inp" -scrdir="/scratch/7224594/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 129214. 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-r044.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 -0.7031 -1.22435 1.95755 6 -1.43347 -1.16094 1.14255 1 -1.49285 -2.13585 0.64336 1 -2.40812 -0.93881 1.58575 6 -1.05249 -0.06573 0.15024 1 -0.9255 0.89154 0.67179 6 0.19435 -0.36948 -0.69411 1 0.3404 0.43676 -1.42123 1 0.02135 -1.29305 -1.26185 6 1.48429 -0.54969 0.10409 1 1.36598 -1.30773 0.88446 6 2.70039 -0.85885 -0.75892 1 2.86143 -0.06842 -1.49809 1 2.54611 -1.80607 -1.28752 1 3.59927 -0.95183 -0.1407 8 -2.07658 0.10556 -0.84946 8 -3.26818 0.61738 -0.18401 1 -3.32812 1.49818 -0.59678 8 1.75339 0.65247 0.9313 8 1.93695 1.74056 0.20218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0962 estimate D2E/DX2 ! ! R2 R(2,3) 1.0969 estimate D2E/DX2 ! ! R3 R(2,4) 1.0935 estimate D2E/DX2 ! ! R4 R(2,5) 1.5262 estimate D2E/DX2 ! ! R5 R(5,6) 1.0975 estimate D2E/DX2 ! ! R6 R(5,7) 1.5362 estimate D2E/DX2 ! ! R7 R(5,16) 1.4414 estimate D2E/DX2 ! ! R8 R(7,8) 1.0955 estimate D2E/DX2 ! ! R9 R(7,9) 1.0978 estimate D2E/DX2 ! ! R10 R(7,10) 1.5276 estimate D2E/DX2 ! ! R11 R(10,11) 1.0944 estimate D2E/DX2 ! ! R12 R(10,12) 1.5229 estimate D2E/DX2 ! ! R13 R(10,19) 1.4839 estimate D2E/DX2 ! ! R14 R(12,13) 1.0941 estimate D2E/DX2 ! ! R15 R(12,14) 1.0957 estimate D2E/DX2 ! ! R16 R(12,15) 1.0949 estimate D2E/DX2 ! ! R17 R(16,17) 1.4576 estimate D2E/DX2 ! ! R18 R(17,18) 0.9746 estimate D2E/DX2 ! ! R19 R(19,20) 1.3226 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.8446 estimate D2E/DX2 ! ! A2 A(1,2,4) 107.7142 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.0133 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4664 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.8196 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.892 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.2321 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.7138 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.0309 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.8619 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.9483 estimate D2E/DX2 ! ! A12 A(7,5,16) 102.6479 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.1179 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.8254 estimate D2E/DX2 ! ! A15 A(5,7,10) 114.9299 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.272 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.7276 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.7006 estimate D2E/DX2 ! ! A19 A(7,10,11) 111.286 estimate D2E/DX2 ! ! A20 A(7,10,12) 113.7127 estimate D2E/DX2 ! ! A21 A(7,10,19) 110.4171 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.4755 estimate D2E/DX2 ! ! A23 A(11,10,19) 100.5597 estimate D2E/DX2 ! ! A24 A(12,10,19) 109.6068 estimate D2E/DX2 ! ! A25 A(10,12,13) 110.7148 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.6616 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.6611 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.6234 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.7828 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.3362 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.8133 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.0362 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.6034 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -54.8758 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 69.7513 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -174.4512 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -175.957 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -51.3299 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 64.4676 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 64.1773 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -171.1957 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -55.3981 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 175.8424 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 59.0876 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -61.7563 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -59.3357 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -176.0904 estimate D2E/DX2 ! ! D15 D(6,5,7,10) 63.0657 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 55.301 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -61.4538 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 177.7024 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 66.1931 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -54.7375 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -170.7588 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 54.0757 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 179.608 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -56.7107 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 176.687 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -57.7807 estimate D2E/DX2 ! ! D27 D(8,7,10,19) 65.9006 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -67.3823 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 58.1501 estimate D2E/DX2 ! ! D30 D(9,7,10,19) -178.1687 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 57.8119 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -62.0342 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 178.509 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -176.2262 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 63.9277 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -55.5291 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -66.3086 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 173.8453 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 54.3885 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -62.3137 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -179.9219 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 63.7098 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 114.6873 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 -0.703099 -1.224351 1.957548 2 6 0 -1.433465 -1.160938 1.142547 3 1 0 -1.492847 -2.135847 0.643363 4 1 0 -2.408117 -0.938809 1.585751 5 6 0 -1.052488 -0.065728 0.150242 6 1 0 -0.925500 0.891538 0.671788 7 6 0 0.194354 -0.369477 -0.694109 8 1 0 0.340400 0.436762 -1.421228 9 1 0 0.021350 -1.293048 -1.261845 10 6 0 1.484294 -0.549687 0.104089 11 1 0 1.365978 -1.307733 0.884460 12 6 0 2.700392 -0.858850 -0.758917 13 1 0 2.861428 -0.068420 -1.498092 14 1 0 2.546113 -1.806070 -1.287524 15 1 0 3.599265 -0.951834 -0.140699 16 8 0 -2.076582 0.105558 -0.849460 17 8 0 -3.268179 0.617376 -0.184007 18 1 0 -3.328125 1.498179 -0.596780 19 8 0 1.753390 0.652467 0.931304 20 8 0 1.936950 1.740564 0.202181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096213 0.000000 3 H 1.783707 1.096886 0.000000 4 H 1.768291 1.093489 1.777277 0.000000 5 C 2.175048 1.526204 2.173126 2.158862 0.000000 6 H 2.485886 2.166172 3.080219 2.526589 1.097495 7 C 2.927032 2.578664 2.784877 3.506388 1.536166 8 H 3.906957 3.503168 3.773811 4.299821 2.159202 9 H 3.300612 2.813368 2.575446 3.759867 2.157182 10 C 2.945364 3.156793 3.416151 4.183013 2.582946 11 H 2.332284 2.815145 2.986098 3.856385 2.816137 12 C 4.369957 4.560219 4.602213 5.621452 3.942045 13 H 5.097399 5.158748 5.274447 6.167315 4.246852 14 H 4.628852 4.707280 4.488906 5.792430 4.248045 15 H 4.794501 5.197963 5.286421 6.250555 4.744327 16 O 3.396234 2.446570 2.755570 2.670369 1.441358 17 O 3.815475 2.878945 3.378843 2.508677 2.342571 18 H 4.563718 3.699446 4.255860 3.398348 2.860484 19 O 3.257293 3.672752 4.289016 4.503177 2.999802 20 O 4.340725 4.545624 5.194681 5.288943 3.493154 6 7 8 9 10 6 H 0.000000 7 C 2.170232 0.000000 8 H 2.487979 1.095469 0.000000 9 H 3.067226 1.097833 1.766193 0.000000 10 C 2.864702 1.527593 2.146664 2.135080 0.000000 11 H 3.183221 2.178281 3.067779 2.532758 1.094354 12 C 4.272923 2.554195 2.772513 2.760205 1.522910 13 H 4.468861 2.801840 2.572295 3.101865 2.166818 14 H 4.813324 2.818991 3.148546 2.576486 2.154656 15 H 4.952944 3.498403 3.766717 3.764953 2.166736 16 O 2.063238 2.325283 2.505677 2.554893 3.744121 17 O 2.509122 3.636374 3.819055 3.953790 4.902146 18 H 2.783862 3.988166 3.906968 4.410470 5.276775 19 O 2.702028 2.473243 2.752722 3.405128 1.483870 20 O 3.022416 2.879627 2.623800 3.875009 2.336615 11 12 13 14 15 11 H 0.000000 12 C 2.163988 0.000000 13 H 3.073894 1.094117 0.000000 14 H 2.521621 1.095652 1.778536 0.000000 15 H 2.482979 1.094903 1.779702 1.775966 0.000000 16 O 4.105495 4.874193 4.983466 5.021507 5.816843 17 O 5.130602 6.175241 6.306284 6.395063 7.044578 18 H 5.665847 6.474943 6.448036 6.775091 7.362018 19 O 1.998666 2.457181 2.765753 3.405292 2.670248 20 O 3.175473 2.874631 2.649153 3.894729 3.182745 16 17 18 19 20 16 O 0.000000 17 O 1.457631 0.000000 18 H 1.889339 0.974571 0.000000 19 O 4.258981 5.144055 5.373273 0.000000 20 O 4.459555 5.338919 5.330863 1.322600 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 -0.703099 -1.224351 1.957548 2 6 0 -1.433465 -1.160938 1.142547 3 1 0 -1.492847 -2.135847 0.643363 4 1 0 -2.408117 -0.938809 1.585751 5 6 0 -1.052488 -0.065728 0.150242 6 1 0 -0.925500 0.891538 0.671788 7 6 0 0.194354 -0.369477 -0.694109 8 1 0 0.340400 0.436762 -1.421228 9 1 0 0.021350 -1.293048 -1.261845 10 6 0 1.484294 -0.549687 0.104089 11 1 0 1.365978 -1.307733 0.884460 12 6 0 2.700392 -0.858850 -0.758917 13 1 0 2.861428 -0.068420 -1.498092 14 1 0 2.546113 -1.806070 -1.287524 15 1 0 3.599265 -0.951834 -0.140699 16 8 0 -2.076582 0.105558 -0.849460 17 8 0 -3.268179 0.617376 -0.184007 18 1 0 -3.328125 1.498179 -0.596780 19 8 0 1.753390 0.652467 0.931304 20 8 0 1.936950 1.740564 0.202181 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8034020 0.8110199 0.7637692 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 490.0046673560 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 = 489.9927762922 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.52D-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) = -497.863054575 A.U. after 20 cycles NFock= 20 Conv=0.23D-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 -- -19.37390 -19.32765 -19.31591 -19.31358 -10.36943 Alpha occ. eigenvalues -- -10.35211 -10.30578 -10.29741 -10.28252 -1.29419 Alpha occ. eigenvalues -- -1.22211 -1.02413 -0.99085 -0.89168 -0.85221 Alpha occ. eigenvalues -- -0.80319 -0.71921 -0.68191 -0.62450 -0.61689 Alpha occ. eigenvalues -- -0.60019 -0.58514 -0.57492 -0.55759 -0.52507 Alpha occ. eigenvalues -- -0.50587 -0.49504 -0.49249 -0.48422 -0.47695 Alpha occ. eigenvalues -- -0.45245 -0.44236 -0.42443 -0.39766 -0.37266 Alpha occ. eigenvalues -- -0.37133 -0.35884 Alpha virt. eigenvalues -- 0.02846 0.03390 0.03699 0.04278 0.05224 Alpha virt. eigenvalues -- 0.05563 0.05883 0.06597 0.06708 0.07682 Alpha virt. eigenvalues -- 0.07998 0.09189 0.10237 0.10887 0.11083 Alpha virt. eigenvalues -- 0.11335 0.11676 0.12294 0.12581 0.12941 Alpha virt. eigenvalues -- 0.13849 0.14146 0.14583 0.14914 0.15163 Alpha virt. eigenvalues -- 0.15549 0.15803 0.16890 0.17056 0.17238 Alpha virt. eigenvalues -- 0.17474 0.18515 0.19155 0.19811 0.20146 Alpha virt. eigenvalues -- 0.20814 0.21374 0.21952 0.22198 0.22854 Alpha virt. eigenvalues -- 0.23346 0.23799 0.24469 0.24808 0.25251 Alpha virt. eigenvalues -- 0.25572 0.26597 0.26715 0.27256 0.27802 Alpha virt. eigenvalues -- 0.28515 0.29567 0.29684 0.30151 0.30289 Alpha virt. eigenvalues -- 0.30722 0.31428 0.31756 0.31832 0.32606 Alpha virt. eigenvalues -- 0.33174 0.33844 0.34277 0.34725 0.35066 Alpha virt. eigenvalues -- 0.35648 0.35785 0.36875 0.36947 0.37664 Alpha virt. eigenvalues -- 0.37912 0.38468 0.39043 0.39612 0.39915 Alpha virt. eigenvalues -- 0.40225 0.41082 0.41433 0.41728 0.42297 Alpha virt. eigenvalues -- 0.42836 0.43032 0.43754 0.44105 0.44644 Alpha virt. eigenvalues -- 0.45105 0.45323 0.45598 0.45848 0.46915 Alpha virt. eigenvalues -- 0.47129 0.47834 0.48166 0.49136 0.49311 Alpha virt. eigenvalues -- 0.49941 0.50351 0.51201 0.52104 0.52551 Alpha virt. eigenvalues -- 0.52561 0.53649 0.54054 0.54636 0.55275 Alpha virt. eigenvalues -- 0.55948 0.56788 0.57250 0.57973 0.58230 Alpha virt. eigenvalues -- 0.58738 0.60090 0.60277 0.60813 0.61766 Alpha virt. eigenvalues -- 0.62218 0.63092 0.63561 0.64555 0.64976 Alpha virt. eigenvalues -- 0.65318 0.66142 0.67535 0.68370 0.69159 Alpha virt. eigenvalues -- 0.70095 0.70706 0.71324 0.72053 0.73156 Alpha virt. eigenvalues -- 0.73738 0.74755 0.75621 0.76059 0.76277 Alpha virt. eigenvalues -- 0.77104 0.77347 0.77745 0.78563 0.79240 Alpha virt. eigenvalues -- 0.80138 0.80365 0.80725 0.82180 0.82412 Alpha virt. eigenvalues -- 0.82987 0.83998 0.84848 0.85317 0.86038 Alpha virt. eigenvalues -- 0.86252 0.87088 0.87402 0.87513 0.88560 Alpha virt. eigenvalues -- 0.89074 0.89442 0.89730 0.90560 0.91030 Alpha virt. eigenvalues -- 0.92194 0.92476 0.93081 0.93824 0.94638 Alpha virt. eigenvalues -- 0.94862 0.95080 0.95993 0.96765 0.97153 Alpha virt. eigenvalues -- 0.98096 0.98505 0.99539 0.99837 1.00909 Alpha virt. eigenvalues -- 1.02168 1.02339 1.02591 1.03272 1.04187 Alpha virt. eigenvalues -- 1.04593 1.05133 1.05222 1.06957 1.07609 Alpha virt. eigenvalues -- 1.08402 1.08528 1.09175 1.10059 1.11044 Alpha virt. eigenvalues -- 1.11439 1.11890 1.12584 1.13515 1.14277 Alpha virt. eigenvalues -- 1.14750 1.15670 1.16167 1.16692 1.17291 Alpha virt. eigenvalues -- 1.17455 1.18347 1.18951 1.19674 1.20842 Alpha virt. eigenvalues -- 1.21124 1.22069 1.23218 1.24638 1.25816 Alpha virt. eigenvalues -- 1.25945 1.27338 1.28177 1.28488 1.29345 Alpha virt. eigenvalues -- 1.29565 1.30786 1.32704 1.32869 1.33471 Alpha virt. eigenvalues -- 1.33708 1.34626 1.35240 1.36458 1.37767 Alpha virt. eigenvalues -- 1.38263 1.39698 1.40833 1.41129 1.41496 Alpha virt. eigenvalues -- 1.42450 1.43266 1.44598 1.45474 1.45642 Alpha virt. eigenvalues -- 1.46308 1.47257 1.47603 1.48697 1.49523 Alpha virt. eigenvalues -- 1.50540 1.50923 1.51232 1.53063 1.53723 Alpha virt. eigenvalues -- 1.54893 1.55197 1.55961 1.56692 1.56941 Alpha virt. eigenvalues -- 1.57852 1.58680 1.60098 1.60445 1.60931 Alpha virt. eigenvalues -- 1.61555 1.62270 1.63069 1.63136 1.64502 Alpha virt. eigenvalues -- 1.64518 1.65501 1.66513 1.67218 1.68092 Alpha virt. eigenvalues -- 1.68584 1.69293 1.70845 1.71391 1.72041 Alpha virt. eigenvalues -- 1.72561 1.73470 1.74481 1.75177 1.75860 Alpha virt. eigenvalues -- 1.76672 1.77589 1.78517 1.79855 1.80339 Alpha virt. eigenvalues -- 1.81145 1.81847 1.82629 1.83587 1.84311 Alpha virt. eigenvalues -- 1.86099 1.86507 1.87103 1.87373 1.88494 Alpha virt. eigenvalues -- 1.88971 1.90602 1.91626 1.92222 1.93021 Alpha virt. eigenvalues -- 1.94129 1.94867 1.96261 1.98217 1.99571 Alpha virt. eigenvalues -- 2.00340 2.01297 2.01444 2.02780 2.04926 Alpha virt. eigenvalues -- 2.05277 2.07791 2.08686 2.08978 2.09732 Alpha virt. eigenvalues -- 2.10709 2.11808 2.11936 2.12445 2.13514 Alpha virt. eigenvalues -- 2.14157 2.15806 2.17387 2.17580 2.18458 Alpha virt. eigenvalues -- 2.19117 2.19860 2.21095 2.22079 2.24526 Alpha virt. eigenvalues -- 2.24857 2.25776 2.26349 2.28263 2.29803 Alpha virt. eigenvalues -- 2.30735 2.31277 2.33099 2.33351 2.33842 Alpha virt. eigenvalues -- 2.34992 2.36345 2.37515 2.38478 2.39402 Alpha virt. eigenvalues -- 2.41127 2.43175 2.44943 2.45194 2.47389 Alpha virt. eigenvalues -- 2.50077 2.50850 2.51736 2.53140 2.55284 Alpha virt. eigenvalues -- 2.56294 2.57175 2.58947 2.59813 2.61817 Alpha virt. eigenvalues -- 2.62543 2.65585 2.67224 2.67482 2.69140 Alpha virt. eigenvalues -- 2.72229 2.72881 2.74200 2.76120 2.77688 Alpha virt. eigenvalues -- 2.79239 2.81428 2.84139 2.86024 2.88309 Alpha virt. eigenvalues -- 2.91196 2.92542 2.94725 2.95638 2.97528 Alpha virt. eigenvalues -- 2.98984 3.00370 3.02577 3.06647 3.06988 Alpha virt. eigenvalues -- 3.09136 3.12201 3.13676 3.14560 3.18156 Alpha virt. eigenvalues -- 3.20578 3.21163 3.24812 3.25818 3.27159 Alpha virt. eigenvalues -- 3.27941 3.29818 3.30906 3.32280 3.33543 Alpha virt. eigenvalues -- 3.35349 3.37214 3.38924 3.40306 3.42284 Alpha virt. eigenvalues -- 3.43478 3.45038 3.45384 3.46011 3.48584 Alpha virt. eigenvalues -- 3.49407 3.49853 3.51158 3.52678 3.53803 Alpha virt. eigenvalues -- 3.55903 3.57030 3.57220 3.59000 3.60501 Alpha virt. eigenvalues -- 3.61016 3.62272 3.63270 3.65678 3.67831 Alpha virt. eigenvalues -- 3.68951 3.69478 3.70992 3.71098 3.72080 Alpha virt. eigenvalues -- 3.72439 3.73772 3.74320 3.76833 3.77798 Alpha virt. eigenvalues -- 3.78961 3.81048 3.82531 3.83661 3.84247 Alpha virt. eigenvalues -- 3.85498 3.88110 3.90256 3.91095 3.91412 Alpha virt. eigenvalues -- 3.93423 3.95026 3.95675 3.96122 3.98533 Alpha virt. eigenvalues -- 4.00182 4.00414 4.02101 4.03063 4.04055 Alpha virt. eigenvalues -- 4.06223 4.06396 4.07288 4.09346 4.09932 Alpha virt. eigenvalues -- 4.11649 4.12261 4.12969 4.14887 4.16323 Alpha virt. eigenvalues -- 4.17736 4.19735 4.21797 4.22211 4.23346 Alpha virt. eigenvalues -- 4.25774 4.29477 4.29766 4.31921 4.32925 Alpha virt. eigenvalues -- 4.35448 4.36525 4.37846 4.38220 4.40003 Alpha virt. eigenvalues -- 4.40918 4.44026 4.45217 4.47547 4.48494 Alpha virt. eigenvalues -- 4.49981 4.51204 4.52521 4.54130 4.55890 Alpha virt. eigenvalues -- 4.56710 4.58760 4.59314 4.59511 4.61135 Alpha virt. eigenvalues -- 4.62643 4.64190 4.65072 4.67402 4.70079 Alpha virt. eigenvalues -- 4.70830 4.72780 4.74233 4.75435 4.79197 Alpha virt. eigenvalues -- 4.79794 4.81077 4.82508 4.84106 4.86853 Alpha virt. eigenvalues -- 4.89468 4.91642 4.92605 4.93940 4.96168 Alpha virt. eigenvalues -- 4.96847 4.98330 4.99582 5.01767 5.02425 Alpha virt. eigenvalues -- 5.04292 5.06340 5.07275 5.09549 5.10107 Alpha virt. eigenvalues -- 5.12582 5.13844 5.14897 5.15628 5.16620 Alpha virt. eigenvalues -- 5.18517 5.21539 5.23144 5.23762 5.25551 Alpha virt. eigenvalues -- 5.25907 5.28695 5.29781 5.30691 5.32068 Alpha virt. eigenvalues -- 5.34145 5.35250 5.39254 5.41365 5.43893 Alpha virt. eigenvalues -- 5.48900 5.50416 5.52141 5.53736 5.54901 Alpha virt. eigenvalues -- 5.58874 5.60886 5.63458 5.64043 5.65979 Alpha virt. eigenvalues -- 5.70315 5.79216 5.79883 5.82435 5.85297 Alpha virt. eigenvalues -- 5.86957 5.89130 5.91500 5.93405 5.98135 Alpha virt. eigenvalues -- 5.98856 5.99108 6.00542 6.05814 6.09158 Alpha virt. eigenvalues -- 6.11533 6.19670 6.26168 6.26334 6.28577 Alpha virt. eigenvalues -- 6.29581 6.32598 6.35162 6.36292 6.40952 Alpha virt. eigenvalues -- 6.42850 6.46828 6.49478 6.51789 6.53767 Alpha virt. eigenvalues -- 6.56743 6.58387 6.60256 6.61583 6.64343 Alpha virt. eigenvalues -- 6.64969 6.67250 6.69469 6.70691 6.74839 Alpha virt. eigenvalues -- 6.78588 6.80384 6.81580 6.86485 6.86839 Alpha virt. eigenvalues -- 6.88893 6.93097 6.94114 6.97552 6.99178 Alpha virt. eigenvalues -- 7.00360 7.06851 7.07995 7.11037 7.13695 Alpha virt. eigenvalues -- 7.16183 7.19502 7.22193 7.25887 7.30754 Alpha virt. eigenvalues -- 7.37251 7.44359 7.45399 7.56110 7.68492 Alpha virt. eigenvalues -- 7.75612 7.80216 7.91350 8.14075 8.25891 Alpha virt. eigenvalues -- 8.31473 13.23917 14.51756 15.09817 15.31284 Alpha virt. eigenvalues -- 17.09339 17.26783 17.37083 18.00201 19.02089 Beta occ. eigenvalues -- -19.36516 -19.31591 -19.31357 -19.31065 -10.36977 Beta occ. eigenvalues -- -10.35212 -10.30558 -10.29721 -10.28252 -1.26546 Beta occ. eigenvalues -- -1.22210 -1.02379 -0.96417 -0.87918 -0.84859 Beta occ. eigenvalues -- -0.80255 -0.71470 -0.67649 -0.62099 -0.61206 Beta occ. eigenvalues -- -0.58842 -0.57552 -0.55322 -0.53892 -0.52001 Beta occ. eigenvalues -- -0.50284 -0.49164 -0.48416 -0.48305 -0.45936 Beta occ. eigenvalues -- -0.44475 -0.44034 -0.42052 -0.39749 -0.35881 Beta occ. eigenvalues -- -0.35345 Beta virt. eigenvalues -- -0.03828 0.02854 0.03413 0.03714 0.04288 Beta virt. eigenvalues -- 0.05249 0.05572 0.05896 0.06634 0.06714 Beta virt. eigenvalues -- 0.07737 0.08007 0.09212 0.10331 0.10932 Beta virt. eigenvalues -- 0.11107 0.11360 0.11728 0.12302 0.12621 Beta virt. eigenvalues -- 0.12999 0.13955 0.14188 0.14678 0.15020 Beta virt. eigenvalues -- 0.15296 0.15607 0.15824 0.16892 0.17235 Beta virt. eigenvalues -- 0.17391 0.17481 0.18612 0.19225 0.19942 Beta virt. eigenvalues -- 0.20178 0.20865 0.21482 0.21972 0.22281 Beta virt. eigenvalues -- 0.23316 0.23802 0.23898 0.24533 0.24827 Beta virt. eigenvalues -- 0.25293 0.25648 0.26711 0.26745 0.27602 Beta virt. eigenvalues -- 0.27932 0.28705 0.29603 0.29737 0.30218 Beta virt. eigenvalues -- 0.30325 0.30774 0.31439 0.31816 0.31868 Beta virt. eigenvalues -- 0.32615 0.33239 0.33856 0.34278 0.34726 Beta virt. eigenvalues -- 0.35080 0.35664 0.35826 0.36882 0.36962 Beta virt. eigenvalues -- 0.37743 0.37965 0.38526 0.39069 0.39654 Beta virt. eigenvalues -- 0.39923 0.40230 0.41126 0.41485 0.41765 Beta virt. eigenvalues -- 0.42312 0.42843 0.43062 0.43812 0.44130 Beta virt. eigenvalues -- 0.44685 0.45123 0.45327 0.45600 0.45875 Beta virt. eigenvalues -- 0.46945 0.47161 0.47861 0.48201 0.49172 Beta virt. eigenvalues -- 0.49343 0.49944 0.50375 0.51217 0.52102 Beta virt. eigenvalues -- 0.52570 0.52619 0.53695 0.54079 0.54668 Beta virt. eigenvalues -- 0.55298 0.55988 0.56860 0.57306 0.57984 Beta virt. eigenvalues -- 0.58289 0.58805 0.60125 0.60283 0.60835 Beta virt. eigenvalues -- 0.61794 0.62254 0.63113 0.63581 0.64695 Beta virt. eigenvalues -- 0.65068 0.65346 0.66225 0.67597 0.68412 Beta virt. eigenvalues -- 0.69189 0.70259 0.70795 0.71330 0.72074 Beta virt. eigenvalues -- 0.73220 0.73779 0.74796 0.75694 0.76147 Beta virt. eigenvalues -- 0.76353 0.77173 0.77383 0.77888 0.78610 Beta virt. eigenvalues -- 0.79546 0.80187 0.80484 0.80777 0.82335 Beta virt. eigenvalues -- 0.82509 0.83051 0.84079 0.84960 0.85343 Beta virt. eigenvalues -- 0.86194 0.86312 0.87119 0.87426 0.87564 Beta virt. eigenvalues -- 0.88714 0.89151 0.89475 0.89771 0.90606 Beta virt. eigenvalues -- 0.91079 0.92252 0.92510 0.93135 0.93913 Beta virt. eigenvalues -- 0.94654 0.95006 0.95138 0.96137 0.96820 Beta virt. eigenvalues -- 0.97445 0.98206 0.98593 0.99632 0.99873 Beta virt. eigenvalues -- 1.00962 1.02202 1.02401 1.02613 1.03316 Beta virt. eigenvalues -- 1.04226 1.04658 1.05245 1.05405 1.06998 Beta virt. eigenvalues -- 1.07608 1.08434 1.08565 1.09221 1.10121 Beta virt. eigenvalues -- 1.11105 1.11467 1.11935 1.12666 1.13531 Beta virt. eigenvalues -- 1.14287 1.14837 1.15716 1.16205 1.16763 Beta virt. eigenvalues -- 1.17308 1.17480 1.18403 1.18992 1.19684 Beta virt. eigenvalues -- 1.20900 1.21242 1.22094 1.23251 1.24700 Beta virt. eigenvalues -- 1.25847 1.26029 1.27354 1.28356 1.28541 Beta virt. eigenvalues -- 1.29411 1.29582 1.30892 1.32873 1.32918 Beta virt. eigenvalues -- 1.33513 1.33738 1.34703 1.35360 1.36478 Beta virt. eigenvalues -- 1.37838 1.38413 1.39752 1.40883 1.41284 Beta virt. eigenvalues -- 1.41629 1.42639 1.43339 1.44725 1.45524 Beta virt. eigenvalues -- 1.45666 1.46323 1.47343 1.47636 1.48874 Beta virt. eigenvalues -- 1.49603 1.50598 1.51041 1.51273 1.53110 Beta virt. eigenvalues -- 1.53775 1.54936 1.55262 1.56004 1.56767 Beta virt. eigenvalues -- 1.56956 1.57907 1.58746 1.60309 1.60499 Beta virt. eigenvalues -- 1.60981 1.61616 1.62330 1.63080 1.63173 Beta virt. eigenvalues -- 1.64551 1.64592 1.65539 1.66556 1.67277 Beta virt. eigenvalues -- 1.68230 1.68745 1.69349 1.70876 1.71479 Beta virt. eigenvalues -- 1.72116 1.72753 1.73481 1.74522 1.75286 Beta virt. eigenvalues -- 1.75950 1.76729 1.77624 1.78587 1.79895 Beta virt. eigenvalues -- 1.80465 1.81240 1.81913 1.82762 1.83638 Beta virt. eigenvalues -- 1.84389 1.86232 1.86640 1.87248 1.87434 Beta virt. eigenvalues -- 1.88546 1.89178 1.90712 1.91708 1.92411 Beta virt. eigenvalues -- 1.93101 1.94604 1.94976 1.96319 1.98381 Beta virt. eigenvalues -- 1.99736 2.00474 2.01377 2.01520 2.02854 Beta virt. eigenvalues -- 2.05093 2.05419 2.07861 2.08904 2.09156 Beta virt. eigenvalues -- 2.09908 2.11279 2.11926 2.12249 2.12771 Beta virt. eigenvalues -- 2.13872 2.14426 2.16078 2.17738 2.17826 Beta virt. eigenvalues -- 2.18675 2.19283 2.20229 2.21273 2.22179 Beta virt. eigenvalues -- 2.25160 2.25370 2.26323 2.26822 2.28575 Beta virt. eigenvalues -- 2.30075 2.31193 2.31500 2.33663 2.34009 Beta virt. eigenvalues -- 2.34310 2.35125 2.36805 2.37656 2.38599 Beta virt. eigenvalues -- 2.39558 2.41291 2.43435 2.45065 2.45393 Beta virt. eigenvalues -- 2.47580 2.50225 2.51085 2.51935 2.53728 Beta virt. eigenvalues -- 2.55503 2.56545 2.57421 2.59345 2.59887 Beta virt. eigenvalues -- 2.61927 2.62847 2.65935 2.67456 2.67711 Beta virt. eigenvalues -- 2.69403 2.72659 2.73215 2.74330 2.76182 Beta virt. eigenvalues -- 2.78014 2.79386 2.81516 2.84251 2.86162 Beta virt. eigenvalues -- 2.88580 2.91469 2.92836 2.94842 2.95840 Beta virt. eigenvalues -- 2.97785 2.99237 3.00512 3.03215 3.06751 Beta virt. eigenvalues -- 3.07225 3.09270 3.12565 3.13787 3.14696 Beta virt. eigenvalues -- 3.18737 3.20721 3.21364 3.25002 3.26209 Beta virt. eigenvalues -- 3.27336 3.28159 3.30001 3.31181 3.32336 Beta virt. eigenvalues -- 3.33694 3.35757 3.37361 3.39062 3.40426 Beta virt. eigenvalues -- 3.42441 3.43576 3.45112 3.45520 3.46091 Beta virt. eigenvalues -- 3.48617 3.49494 3.49915 3.51248 3.52865 Beta virt. eigenvalues -- 3.53863 3.56003 3.57142 3.57317 3.59128 Beta virt. eigenvalues -- 3.60529 3.61111 3.62466 3.63305 3.65798 Beta virt. eigenvalues -- 3.67872 3.69023 3.69509 3.71063 3.71153 Beta virt. eigenvalues -- 3.72131 3.72498 3.73788 3.74393 3.76868 Beta virt. eigenvalues -- 3.77816 3.78989 3.81083 3.82582 3.83703 Beta virt. eigenvalues -- 3.84326 3.85541 3.88146 3.90293 3.91129 Beta virt. eigenvalues -- 3.91486 3.93502 3.95050 3.95730 3.96223 Beta virt. eigenvalues -- 3.98575 4.00251 4.00457 4.02137 4.03173 Beta virt. eigenvalues -- 4.04166 4.06276 4.06427 4.07328 4.09395 Beta virt. eigenvalues -- 4.09979 4.11725 4.12298 4.13006 4.14922 Beta virt. eigenvalues -- 4.16362 4.17876 4.19848 4.21855 4.22257 Beta virt. eigenvalues -- 4.23382 4.25956 4.29508 4.29863 4.31984 Beta virt. eigenvalues -- 4.32981 4.35914 4.37162 4.38193 4.38833 Beta virt. eigenvalues -- 4.40459 4.41068 4.44421 4.45309 4.47569 Beta virt. eigenvalues -- 4.48563 4.50055 4.51314 4.52630 4.54194 Beta virt. eigenvalues -- 4.56410 4.57468 4.59169 4.59725 4.59842 Beta virt. eigenvalues -- 4.61392 4.63393 4.64358 4.65411 4.67544 Beta virt. eigenvalues -- 4.70384 4.70950 4.73062 4.74367 4.75560 Beta virt. eigenvalues -- 4.79443 4.79949 4.81301 4.82863 4.84257 Beta virt. eigenvalues -- 4.87456 4.89612 4.91758 4.92636 4.94063 Beta virt. eigenvalues -- 4.96306 4.96947 4.98444 4.99659 5.01799 Beta virt. eigenvalues -- 5.02495 5.04312 5.06421 5.07315 5.09577 Beta virt. eigenvalues -- 5.10246 5.12644 5.13988 5.14945 5.15669 Beta virt. eigenvalues -- 5.16674 5.18593 5.21572 5.23216 5.23823 Beta virt. eigenvalues -- 5.25587 5.25938 5.28743 5.29878 5.30770 Beta virt. eigenvalues -- 5.32104 5.34256 5.35262 5.39311 5.41404 Beta virt. eigenvalues -- 5.43964 5.48932 5.50468 5.52182 5.53809 Beta virt. eigenvalues -- 5.54935 5.58939 5.60978 5.63555 5.64391 Beta virt. eigenvalues -- 5.66084 5.70809 5.79256 5.80046 5.82631 Beta virt. eigenvalues -- 5.85402 5.87141 5.89219 5.91930 5.93559 Beta virt. eigenvalues -- 5.98519 5.99178 6.00920 6.01529 6.06383 Beta virt. eigenvalues -- 6.09342 6.11558 6.20605 6.26698 6.29043 Beta virt. eigenvalues -- 6.30296 6.31619 6.33245 6.36231 6.38152 Beta virt. eigenvalues -- 6.41024 6.43167 6.47111 6.50355 6.52633 Beta virt. eigenvalues -- 6.56081 6.56782 6.59582 6.60756 6.63278 Beta virt. eigenvalues -- 6.64430 6.66003 6.68042 6.71087 6.71447 Beta virt. eigenvalues -- 6.74931 6.79627 6.85521 6.85838 6.86717 Beta virt. eigenvalues -- 6.87277 6.90356 6.93189 6.95535 6.98894 Beta virt. eigenvalues -- 7.00988 7.01693 7.07012 7.08372 7.15193 Beta virt. eigenvalues -- 7.15463 7.16390 7.20537 7.22351 7.28673 Beta virt. eigenvalues -- 7.31067 7.38639 7.44550 7.48262 7.56165 Beta virt. eigenvalues -- 7.68528 7.76653 7.80237 7.92658 8.14087 Beta virt. eigenvalues -- 8.26874 8.31500 13.26805 14.51763 15.11025 Beta virt. eigenvalues -- 15.31420 17.09331 17.26779 17.37105 18.00215 Beta virt. eigenvalues -- 19.02130 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.404590 0.345180 -0.021225 -0.040655 0.044055 0.009466 2 C 0.345180 6.038195 0.382004 0.466650 -0.165591 -0.126113 3 H -0.021225 0.382004 0.385020 0.009692 -0.026821 -0.004398 4 H -0.040655 0.466650 0.009692 0.452140 -0.084158 -0.056847 5 C 0.044055 -0.165591 -0.026821 -0.084158 5.911997 0.313973 6 H 0.009466 -0.126113 -0.004398 -0.056847 0.313973 0.708118 7 C -0.001245 0.106189 0.019004 0.017293 -0.084742 -0.075135 8 H 0.008069 0.046102 0.001592 0.004558 -0.185164 -0.051230 9 H 0.007155 -0.059822 -0.028876 -0.009144 -0.084308 0.040925 10 C -0.009224 -0.031399 -0.012190 -0.003383 0.007507 -0.008101 11 H -0.029868 -0.006599 0.001313 0.003968 0.029277 -0.013174 12 C -0.004002 -0.009471 0.006635 -0.002373 0.034297 0.006527 13 H -0.000920 -0.003150 -0.000151 -0.000243 0.020723 0.001574 14 H 0.000137 0.001054 0.001227 -0.000143 0.000924 -0.000319 15 H -0.000005 -0.000404 0.000092 -0.000049 0.000180 0.000321 16 O -0.008047 0.064451 0.014341 0.029492 -0.123358 -0.016723 17 O 0.006391 0.038646 0.001454 -0.043509 -0.100699 0.025347 18 H -0.001728 -0.005942 0.000412 0.002195 -0.002770 0.024109 19 O 0.008724 0.013157 -0.000188 0.000978 -0.036226 0.001185 20 O 0.001311 0.000341 -0.000257 -0.000168 0.011189 0.005655 7 8 9 10 11 12 1 H -0.001245 0.008069 0.007155 -0.009224 -0.029868 -0.004002 2 C 0.106189 0.046102 -0.059822 -0.031399 -0.006599 -0.009471 3 H 0.019004 0.001592 -0.028876 -0.012190 0.001313 0.006635 4 H 0.017293 0.004558 -0.009144 -0.003383 0.003968 -0.002373 5 C -0.084742 -0.185164 -0.084308 0.007507 0.029277 0.034297 6 H -0.075135 -0.051230 0.040925 -0.008101 -0.013174 0.006527 7 C 5.890372 0.482272 0.245216 -0.191808 -0.119359 0.117153 8 H 0.482272 0.665916 -0.120154 0.021190 -0.004229 -0.068181 9 H 0.245216 -0.120154 0.703947 -0.020212 0.002221 -0.033849 10 C -0.191808 0.021190 -0.020212 6.120605 0.337823 -0.444564 11 H -0.119359 -0.004229 0.002221 0.337823 0.548353 -0.104017 12 C 0.117153 -0.068181 -0.033849 -0.444564 -0.104017 6.376119 13 H -0.033460 -0.032838 0.003005 -0.060199 0.003278 0.414639 14 H 0.007211 -0.001066 -0.011238 -0.030201 -0.008167 0.420235 15 H 0.011048 0.000273 0.002482 -0.017790 -0.008796 0.413550 16 O -0.046304 0.019466 0.001063 0.002931 0.001055 -0.007214 17 O -0.027197 -0.000647 -0.007289 0.005094 0.000693 0.000152 18 H -0.001686 -0.002813 0.000179 0.000809 0.000346 0.000253 19 O 0.033203 -0.000497 -0.000440 -0.227634 0.038755 0.055608 20 O -0.032805 -0.008893 0.017232 -0.088461 -0.011737 0.022441 13 14 15 16 17 18 1 H -0.000920 0.000137 -0.000005 -0.008047 0.006391 -0.001728 2 C -0.003150 0.001054 -0.000404 0.064451 0.038646 -0.005942 3 H -0.000151 0.001227 0.000092 0.014341 0.001454 0.000412 4 H -0.000243 -0.000143 -0.000049 0.029492 -0.043509 0.002195 5 C 0.020723 0.000924 0.000180 -0.123358 -0.100699 -0.002770 6 H 0.001574 -0.000319 0.000321 -0.016723 0.025347 0.024109 7 C -0.033460 0.007211 0.011048 -0.046304 -0.027197 -0.001686 8 H -0.032838 -0.001066 0.000273 0.019466 -0.000647 -0.002813 9 H 0.003005 -0.011238 0.002482 0.001063 -0.007289 0.000179 10 C -0.060199 -0.030201 -0.017790 0.002931 0.005094 0.000809 11 H 0.003278 -0.008167 -0.008796 0.001055 0.000693 0.000346 12 C 0.414639 0.420235 0.413550 -0.007214 0.000152 0.000253 13 H 0.403085 0.000552 -0.013286 -0.000761 0.000012 0.000086 14 H 0.000552 0.354586 -0.004815 -0.000154 -0.000011 0.000027 15 H -0.013286 -0.004815 0.381064 -0.000221 0.000006 -0.000021 16 O -0.000761 -0.000154 -0.000221 8.668897 -0.120865 0.017079 17 O 0.000012 -0.000011 0.000006 -0.120865 8.360829 0.184039 18 H 0.000086 0.000027 -0.000021 0.017079 0.184039 0.604886 19 O 0.012660 -0.002413 -0.016003 0.004003 -0.000307 0.000045 20 O 0.018262 -0.000919 0.001841 -0.000593 -0.000280 0.000153 19 20 1 H 0.008724 0.001311 2 C 0.013157 0.000341 3 H -0.000188 -0.000257 4 H 0.000978 -0.000168 5 C -0.036226 0.011189 6 H 0.001185 0.005655 7 C 0.033203 -0.032805 8 H -0.000497 -0.008893 9 H -0.000440 0.017232 10 C -0.227634 -0.088461 11 H 0.038755 -0.011737 12 C 0.055608 0.022441 13 H 0.012660 0.018262 14 H -0.002413 -0.000919 15 H -0.016003 0.001841 16 O 0.004003 -0.000593 17 O -0.000307 -0.000280 18 H 0.000045 0.000153 19 O 8.629405 -0.236831 20 O -0.236831 8.681490 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000990 -0.001816 0.000886 -0.000265 0.002859 0.000640 2 C -0.001816 -0.002318 0.001583 0.000249 0.012676 -0.000386 3 H 0.000886 0.001583 0.000282 0.000104 -0.000749 -0.000509 4 H -0.000265 0.000249 0.000104 0.001270 0.001192 -0.001313 5 C 0.002859 0.012676 -0.000749 0.001192 -0.003775 -0.009636 6 H 0.000640 -0.000386 -0.000509 -0.001313 -0.009636 0.000429 7 C -0.000819 -0.007701 0.000907 -0.001565 0.012330 0.004858 8 H -0.000372 0.000199 0.001107 0.000143 0.019439 -0.004354 9 H 0.000266 -0.006338 -0.004207 -0.001048 -0.023913 0.007952 10 C -0.000303 0.000121 0.000018 0.000442 -0.002656 0.000477 11 H -0.000147 0.001951 -0.000550 0.000484 -0.003873 -0.000369 12 C 0.001245 0.003640 0.000109 0.000090 -0.007064 -0.000395 13 H 0.000120 0.000363 -0.000059 0.000005 -0.001351 0.000055 14 H -0.000116 0.000010 0.000168 0.000001 -0.000156 -0.000085 15 H 0.000106 -0.000024 -0.000054 0.000000 0.000831 0.000037 16 O -0.000398 -0.000238 0.000389 0.000437 0.004152 -0.000324 17 O -0.000043 -0.000141 0.000061 -0.000001 0.001181 -0.000183 18 H 0.000008 0.000055 -0.000012 -0.000039 -0.000260 0.000052 19 O -0.000154 0.001637 0.000700 0.000268 0.001082 -0.006247 20 O -0.000478 -0.002397 -0.000194 -0.000198 0.004636 0.004948 7 8 9 10 11 12 1 H -0.000819 -0.000372 0.000266 -0.000303 -0.000147 0.001245 2 C -0.007701 0.000199 -0.006338 0.000121 0.001951 0.003640 3 H 0.000907 0.001107 -0.004207 0.000018 -0.000550 0.000109 4 H -0.001565 0.000143 -0.001048 0.000442 0.000484 0.000090 5 C 0.012330 0.019439 -0.023913 -0.002656 -0.003873 -0.007064 6 H 0.004858 -0.004354 0.007952 0.000477 -0.000369 -0.000395 7 C 0.016241 -0.005364 -0.023164 0.009059 0.001117 0.011071 8 H -0.005364 0.019754 -0.044805 -0.006221 0.001330 0.012851 9 H -0.023164 -0.044805 0.123978 -0.002099 -0.005065 -0.009033 10 C 0.009059 -0.006221 -0.002099 -0.060164 -0.001030 0.023346 11 H 0.001117 0.001330 -0.005065 -0.001030 0.003634 -0.003568 12 C 0.011071 0.012851 -0.009033 0.023346 -0.003568 -0.003035 13 H 0.002088 -0.001782 0.004404 0.010563 -0.000114 -0.012003 14 H -0.001042 0.003906 -0.009807 0.000862 0.000920 0.005909 15 H 0.001228 -0.001431 0.003053 -0.007062 -0.001286 -0.000563 16 O -0.000937 0.003348 -0.009103 0.000784 0.000692 0.000651 17 O -0.000702 0.000177 -0.000511 0.000084 0.000024 0.000039 18 H 0.000095 -0.000107 0.000218 -0.000034 -0.000015 -0.000012 19 O -0.004179 0.007757 -0.009538 0.012849 0.006875 -0.018696 20 O -0.004942 -0.010944 0.006569 0.017966 0.002166 -0.003237 13 14 15 16 17 18 1 H 0.000120 -0.000116 0.000106 -0.000398 -0.000043 0.000008 2 C 0.000363 0.000010 -0.000024 -0.000238 -0.000141 0.000055 3 H -0.000059 0.000168 -0.000054 0.000389 0.000061 -0.000012 4 H 0.000005 0.000001 0.000000 0.000437 -0.000001 -0.000039 5 C -0.001351 -0.000156 0.000831 0.004152 0.001181 -0.000260 6 H 0.000055 -0.000085 0.000037 -0.000324 -0.000183 0.000052 7 C 0.002088 -0.001042 0.001228 -0.000937 -0.000702 0.000095 8 H -0.001782 0.003906 -0.001431 0.003348 0.000177 -0.000107 9 H 0.004404 -0.009807 0.003053 -0.009103 -0.000511 0.000218 10 C 0.010563 0.000862 -0.007062 0.000784 0.000084 -0.000034 11 H -0.000114 0.000920 -0.001286 0.000692 0.000024 -0.000015 12 C -0.012003 0.005909 -0.000563 0.000651 0.000039 -0.000012 13 H -0.000154 -0.003405 0.003423 -0.000186 -0.000003 0.000010 14 H -0.003405 0.009826 -0.008097 0.000354 0.000003 -0.000012 15 H 0.003423 -0.008097 0.009411 -0.000121 0.000000 0.000005 16 O -0.000186 0.000354 -0.000121 0.000842 -0.000118 -0.000010 17 O -0.000003 0.000003 0.000000 -0.000118 0.000467 -0.000056 18 H 0.000010 -0.000012 0.000005 -0.000010 -0.000056 0.000079 19 O -0.000040 -0.002730 0.005900 0.001535 0.000048 -0.000074 20 O -0.005100 0.002684 -0.005100 -0.002221 -0.000112 0.000123 19 20 1 H -0.000154 -0.000478 2 C 0.001637 -0.002397 3 H 0.000700 -0.000194 4 H 0.000268 -0.000198 5 C 0.001082 0.004636 6 H -0.006247 0.004948 7 C -0.004179 -0.004942 8 H 0.007757 -0.010944 9 H -0.009538 0.006569 10 C 0.012849 0.017966 11 H 0.006875 0.002166 12 C -0.018696 -0.003237 13 H -0.000040 -0.005100 14 H -0.002730 0.002684 15 H 0.005900 -0.005100 16 O 0.001535 -0.002221 17 O 0.000048 -0.000112 18 H -0.000074 0.000123 19 O 0.447420 -0.158607 20 O -0.158607 0.865865 Mulliken charges and spin densities: 1 2 1 H 0.281843 0.000230 2 C -1.093477 0.001125 3 H 0.271321 -0.000019 4 H 0.253707 0.000255 5 C 0.519715 0.006946 6 H 0.214841 -0.004354 7 C -0.315219 0.008581 8 H 0.226273 -0.005368 9 H 0.351906 -0.002191 10 C 0.649208 -0.002998 11 H 0.338865 0.003175 12 C -1.193938 0.001346 13 H 0.267133 -0.003166 14 H 0.273493 -0.000806 15 H 0.250533 0.000257 16 O -0.498535 -0.000473 17 O -0.321859 0.000213 18 H 0.180343 0.000013 19 O -0.277183 0.285805 20 O -0.378970 0.711427 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.286606 0.001592 5 C 0.734556 0.002592 7 C 0.262960 0.001022 10 C 0.988073 0.000177 12 C -0.402779 -0.002368 16 O -0.498535 -0.000473 17 O -0.141516 0.000227 19 O -0.277183 0.285805 20 O -0.378970 0.711427 Electronic spatial extent (au): = 1580.8294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6202 Y= -1.5344 Z= -0.3739 Tot= 1.6967 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.8365 YY= -53.1494 ZZ= -55.3786 XY= -9.7884 XZ= -2.4079 YZ= -2.4623 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3816 YY= 2.3054 ZZ= 0.0762 XY= -9.7884 XZ= -2.4079 YZ= -2.4623 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.5799 YYY= 9.7778 ZZZ= 0.0406 XYY= -18.8919 XXY= 10.7069 XXZ= -4.2841 XZZ= -1.5704 YZZ= 2.8762 YYZ= -5.0938 XYZ= 3.0245 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1364.6327 YYYY= -328.5997 ZZZZ= -254.6861 XXXY= -75.9490 XXXZ= 21.0452 YYYX= -30.9131 YYYZ= -1.4155 ZZZX= 11.3286 ZZZY= -0.9206 XXYY= -253.6748 XXZZ= -270.0433 YYZZ= -94.7903 XXYZ= -22.5211 YYXZ= 10.8896 ZZXY= -4.4672 N-N= 4.899927762922D+02 E-N=-2.146766144695D+03 KE= 4.946824653552D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.05015 0.01789 0.01673 2 C(13) -0.00003 -0.02841 -0.01014 -0.00948 3 H(1) 0.00000 -0.01276 -0.00455 -0.00426 4 H(1) -0.00001 -0.05654 -0.02017 -0.01886 5 C(13) -0.00067 -0.75481 -0.26934 -0.25178 6 H(1) 0.00002 0.07821 0.02791 0.02609 7 C(13) 0.00318 3.57339 1.27508 1.19196 8 H(1) -0.00009 -0.38689 -0.13805 -0.12905 9 H(1) -0.00040 -1.77690 -0.63404 -0.59271 10 C(13) -0.00966 -10.85948 -3.87493 -3.62233 11 H(1) -0.00037 -1.63739 -0.58426 -0.54618 12 C(13) 0.00351 3.94058 1.40610 1.31444 13 H(1) -0.00005 -0.20781 -0.07415 -0.06932 14 H(1) -0.00041 -1.83904 -0.65622 -0.61344 15 H(1) -0.00024 -1.07756 -0.38450 -0.35944 16 O(17) 0.00102 -0.61813 -0.22056 -0.20618 17 O(17) 0.00002 -0.01496 -0.00534 -0.00499 18 H(1) 0.00000 -0.02013 -0.00718 -0.00672 19 O(17) 0.04019 -24.36161 -8.69283 -8.12616 20 O(17) 0.03844 -23.29973 -8.31392 -7.77195 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000983 0.000583 -0.001567 2 Atom 0.001878 -0.000120 -0.001758 3 Atom 0.000605 0.000705 -0.001311 4 Atom 0.001520 -0.000488 -0.001031 5 Atom 0.005564 -0.002123 -0.003441 6 Atom 0.011158 -0.005257 -0.005901 7 Atom 0.002583 -0.005591 0.003009 8 Atom -0.000882 -0.002394 0.003275 9 Atom -0.001335 0.002112 -0.000777 10 Atom -0.006766 0.010511 -0.003745 11 Atom -0.006008 0.015026 -0.009018 12 Atom -0.002838 -0.002409 0.005246 13 Atom -0.005558 0.001671 0.003887 14 Atom -0.002960 0.003719 -0.000760 15 Atom 0.001010 0.003217 -0.004227 16 Atom 0.002216 -0.001123 -0.001093 17 Atom 0.002812 -0.001516 -0.001296 18 Atom 0.001823 -0.000925 -0.000898 19 Atom 1.509150 -0.698691 -0.810459 20 Atom 2.862025 -1.358996 -1.503029 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003390 -0.001872 -0.001864 2 Atom 0.002827 -0.000544 -0.000513 3 Atom 0.001973 -0.000056 -0.000089 4 Atom 0.001379 -0.000675 -0.000366 5 Atom 0.004327 0.001640 0.000214 6 Atom 0.002300 -0.000880 -0.000844 7 Atom 0.002842 0.017398 0.001089 8 Atom 0.005726 0.008158 0.005199 9 Atom 0.002859 0.002431 0.003335 10 Atom 0.003921 0.001609 0.007933 11 Atom 0.004304 -0.000169 -0.000365 12 Atom -0.004695 -0.015260 0.008022 13 Atom -0.004082 -0.005174 0.007907 14 Atom -0.000748 -0.000965 0.003951 15 Atom -0.007079 -0.002218 0.002890 16 Atom 0.001266 0.001674 0.000050 17 Atom 0.000023 -0.000400 0.000209 18 Atom -0.000052 0.000541 -0.000060 19 Atom -0.455278 -0.090668 0.067631 20 Atom -0.866647 -0.187969 0.052728 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0027 -1.426 -0.509 -0.476 -0.3411 0.7088 0.6175 1 H(1) Bbb -0.0025 -1.353 -0.483 -0.451 0.6536 -0.2933 0.6977 Bcc 0.0052 2.779 0.992 0.927 0.6756 0.6416 -0.3632 Baa -0.0022 -0.289 -0.103 -0.096 -0.5134 0.7948 0.3236 2 C(13) Bbb -0.0018 -0.244 -0.087 -0.081 0.2878 -0.1958 0.9374 Bcc 0.0040 0.533 0.190 0.178 0.8085 0.5744 -0.1282 Baa -0.0013 -0.714 -0.255 -0.238 -0.5214 0.5325 0.6668 3 H(1) Bbb -0.0013 -0.690 -0.246 -0.230 0.4912 -0.4517 0.7448 Bcc 0.0026 1.404 0.501 0.468 0.6978 0.7159 -0.0260 Baa -0.0012 -0.650 -0.232 -0.217 -0.1058 0.5987 0.7939 4 H(1) Bbb -0.0012 -0.628 -0.224 -0.209 -0.4832 0.6669 -0.5673 Bcc 0.0024 1.277 0.456 0.426 0.8691 0.4436 -0.2187 Baa -0.0044 -0.588 -0.210 -0.196 -0.4083 0.7312 0.5465 5 C(13) Bbb -0.0034 -0.450 -0.161 -0.150 0.1161 -0.5522 0.8256 Bcc 0.0077 1.038 0.370 0.346 0.9054 0.4005 0.1406 Baa -0.0065 -3.471 -1.239 -1.158 -0.0398 0.6088 0.7923 6 H(1) Bbb -0.0050 -2.681 -0.957 -0.894 -0.1440 0.7812 -0.6075 Bcc 0.0115 6.152 2.195 2.052 0.9888 0.1383 -0.0566 Baa -0.0148 -1.983 -0.708 -0.662 0.7122 -0.1387 -0.6881 7 C(13) Bbb -0.0057 -0.766 -0.273 -0.256 0.0249 0.9847 -0.1727 Bcc 0.0205 2.750 0.981 0.917 0.7015 0.1059 0.7048 Baa -0.0080 -4.264 -1.521 -1.422 0.7979 -0.4893 -0.3520 8 H(1) Bbb -0.0053 -2.847 -1.016 -0.950 0.1845 0.7543 -0.6301 Bcc 0.0133 7.111 2.537 2.372 0.5738 0.4378 0.6921 Baa -0.0035 -1.871 -0.668 -0.624 0.7142 0.0510 -0.6981 9 H(1) Bbb -0.0027 -1.415 -0.505 -0.472 -0.5394 0.6756 -0.5025 Bcc 0.0062 3.286 1.173 1.096 0.4461 0.7355 0.5100 Baa -0.0076 -1.025 -0.366 -0.342 0.9262 -0.3000 0.2285 10 C(13) Bbb -0.0072 -0.971 -0.347 -0.324 -0.3245 -0.3253 0.8882 Bcc 0.0149 1.996 0.712 0.666 0.1921 0.8968 0.3986 Baa -0.0090 -4.817 -1.719 -1.607 0.0460 0.0069 0.9989 11 H(1) Bbb -0.0069 -3.655 -1.304 -1.219 0.9801 -0.1935 -0.0438 Bcc 0.0159 8.472 3.023 2.826 0.1930 0.9811 -0.0157 Baa -0.0147 -1.976 -0.705 -0.659 0.7648 -0.1207 0.6329 12 C(13) Bbb -0.0060 -0.799 -0.285 -0.267 0.3247 0.9206 -0.2169 Bcc 0.0207 2.775 0.990 0.926 -0.5564 0.3714 0.7433 Baa -0.0079 -4.223 -1.507 -1.409 0.9375 0.1345 0.3209 13 H(1) Bbb -0.0052 -2.760 -0.985 -0.921 0.1010 0.7774 -0.6208 Bcc 0.0131 6.983 2.492 2.329 -0.3330 0.6144 0.7153 Baa -0.0035 -1.886 -0.673 -0.629 0.7169 -0.2749 0.6407 14 H(1) Bbb -0.0026 -1.402 -0.500 -0.468 0.6861 0.4411 -0.5785 Bcc 0.0062 3.288 1.173 1.097 -0.1235 0.8543 0.5048 Baa -0.0053 -2.824 -1.008 -0.942 -0.3448 -0.5461 0.7634 15 H(1) Bbb -0.0049 -2.616 -0.933 -0.873 0.6974 0.3953 0.5978 Bcc 0.0102 5.440 1.941 1.815 -0.6282 0.7386 0.2446 Baa -0.0021 0.151 0.054 0.050 -0.4389 0.5424 0.7163 16 O(17) Bbb -0.0012 0.084 0.030 0.028 0.0004 0.7973 -0.6035 Bcc 0.0032 -0.235 -0.084 -0.078 0.8985 0.2646 0.3502 Baa -0.0017 0.120 0.043 0.040 -0.0534 0.8355 -0.5469 17 O(17) Bbb -0.0012 0.087 0.031 0.029 0.0799 0.5495 0.8317 Bcc 0.0029 -0.206 -0.074 -0.069 0.9954 0.0007 -0.0961 Baa -0.0010 -0.547 -0.195 -0.183 -0.1599 0.4406 0.8833 18 H(1) Bbb -0.0009 -0.481 -0.172 -0.161 0.1023 0.8974 -0.4292 Bcc 0.0019 1.029 0.367 0.343 0.9818 -0.0218 0.1886 Baa -0.8522 61.665 22.004 20.569 -0.0861 -0.6043 0.7921 19 O(17) Bbb -0.7515 54.375 19.403 18.138 0.1800 0.7725 0.6090 Bcc 1.6037 -116.040 -41.406 -38.707 0.9799 -0.1950 -0.0423 Baa -1.5386 111.334 39.727 37.137 0.1483 0.8592 -0.4897 20 O(17) Bbb -1.5027 108.738 38.800 36.271 0.1315 0.4736 0.8709 Bcc 3.0414 -220.071 -78.527 -73.408 0.9802 -0.1936 -0.0428 --------------------------------------------------------------------------------- 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 -0.002175190 0.000660167 -0.003213702 2 6 0.000650977 0.000324709 -0.000614321 3 1 0.000521507 0.003688789 0.001269622 4 1 0.003517883 -0.000382319 -0.001672318 5 6 -0.003089167 -0.000047405 -0.004222398 6 1 0.000004256 -0.002917717 -0.001283530 7 6 0.000393063 -0.000366472 0.001526851 8 1 -0.000348200 -0.002338380 0.002667622 9 1 0.000649640 0.002789346 0.002190789 10 6 0.000678743 0.005601062 0.001793956 11 1 -0.000020414 0.001830765 -0.002687273 12 6 -0.001000155 -0.000134903 0.000533814 13 1 -0.001177290 -0.002329410 0.002621252 14 1 0.000026170 0.003478618 0.002035025 15 1 -0.003574815 0.000489524 -0.001927356 16 8 -0.007531073 0.004348771 0.012980193 17 8 0.013403430 0.004461824 -0.012360316 18 1 0.001282932 -0.010738889 0.005199184 19 8 0.001088711 0.009638428 -0.015073982 20 8 -0.003301006 -0.018056509 0.010236889 ------------------------------------------------------------------- Cartesian Forces: Max 0.018056509 RMS 0.005338774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020957732 RMS 0.003912143 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 --- 0.00288 0.00401 0.00419 0.00463 0.00532 Eigenvalues --- 0.00582 0.01145 0.03342 0.03810 0.03936 Eigenvalues --- 0.04616 0.04795 0.04929 0.05558 0.05641 Eigenvalues --- 0.05713 0.05772 0.07851 0.07865 0.08668 Eigenvalues --- 0.12446 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16634 0.17251 Eigenvalues --- 0.19417 0.19849 0.21989 0.25000 0.25000 Eigenvalues --- 0.28861 0.29647 0.29777 0.30088 0.33923 Eigenvalues --- 0.33961 0.34029 0.34104 0.34130 0.34168 Eigenvalues --- 0.34188 0.34252 0.34314 0.34341 0.34413 Eigenvalues --- 0.37262 0.39400 0.52454 0.61288 RFO step: Lambda=-3.70175038D-03 EMin= 2.87536029D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03694171 RMS(Int)= 0.00054295 Iteration 2 RMS(Cart)= 0.00049489 RMS(Int)= 0.00001051 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00001051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07154 -0.00388 0.00000 -0.01125 -0.01125 2.06029 R2 2.07281 -0.00388 0.00000 -0.01129 -0.01129 2.06152 R3 2.06639 -0.00389 0.00000 -0.01119 -0.01119 2.05521 R4 2.88411 -0.00646 0.00000 -0.02142 -0.02142 2.86268 R5 2.07396 -0.00315 0.00000 -0.00919 -0.00919 2.06478 R6 2.90293 -0.00762 0.00000 -0.02607 -0.02607 2.87687 R7 2.72377 -0.00935 0.00000 -0.02351 -0.02351 2.70026 R8 2.07014 -0.00354 0.00000 -0.01024 -0.01024 2.05990 R9 2.07460 -0.00358 0.00000 -0.01045 -0.01045 2.06416 R10 2.88673 -0.00749 0.00000 -0.02497 -0.02497 2.86176 R11 2.06803 -0.00318 0.00000 -0.00917 -0.00917 2.05886 R12 2.87788 -0.00673 0.00000 -0.02209 -0.02209 2.85580 R13 2.80411 -0.00992 0.00000 -0.02874 -0.02874 2.77536 R14 2.06758 -0.00363 0.00000 -0.01045 -0.01045 2.05713 R15 2.07048 -0.00399 0.00000 -0.01156 -0.01156 2.05892 R16 2.06907 -0.00406 0.00000 -0.01174 -0.01174 2.05733 R17 2.75452 -0.01748 0.00000 -0.04645 -0.04645 2.70808 R18 1.84167 -0.01199 0.00000 -0.02269 -0.02269 1.81898 R19 2.49935 -0.02096 0.00000 -0.03399 -0.03399 2.46536 A1 1.89970 0.00061 0.00000 0.00246 0.00244 1.90214 A2 1.87997 0.00053 0.00000 0.00325 0.00325 1.88321 A3 1.93755 -0.00080 0.00000 -0.00558 -0.00559 1.93196 A4 1.89310 0.00060 0.00000 0.00494 0.00494 1.89804 A5 1.93417 -0.00064 0.00000 -0.00391 -0.00392 1.93025 A6 1.91798 -0.00023 0.00000 -0.00069 -0.00069 1.91729 A7 1.92391 0.00032 0.00000 -0.00040 -0.00044 1.92347 A8 2.00213 -0.00168 0.00000 -0.01059 -0.01060 1.99153 A9 1.93785 0.00057 0.00000 0.00379 0.00379 1.94165 A10 1.91745 0.00042 0.00000 -0.00045 -0.00048 1.91697 A11 1.88405 -0.00008 0.00000 0.00614 0.00614 1.89019 A12 1.79154 0.00054 0.00000 0.00267 0.00269 1.79423 A13 1.90447 0.00053 0.00000 0.00162 0.00161 1.90607 A14 1.89936 0.00076 0.00000 0.00320 0.00317 1.90253 A15 2.00591 -0.00217 0.00000 -0.01146 -0.01147 1.99443 A16 1.87225 -0.00010 0.00000 0.00573 0.00572 1.87797 A17 1.89765 0.00070 0.00000 0.00239 0.00238 1.90003 A18 1.87973 0.00039 0.00000 -0.00037 -0.00037 1.87936 A19 1.94231 0.00021 0.00000 0.00079 0.00081 1.94311 A20 1.98466 -0.00092 0.00000 -0.00743 -0.00744 1.97722 A21 1.92714 -0.00021 0.00000 -0.00391 -0.00392 1.92322 A22 1.92816 0.00036 0.00000 0.00407 0.00406 1.93222 A23 1.75510 0.00019 0.00000 0.00745 0.00745 1.76255 A24 1.91300 0.00052 0.00000 0.00079 0.00075 1.91375 A25 1.93234 -0.00086 0.00000 -0.00578 -0.00579 1.92655 A26 1.91396 -0.00051 0.00000 -0.00314 -0.00314 1.91081 A27 1.93140 -0.00033 0.00000 -0.00148 -0.00148 1.92992 A28 1.89584 0.00057 0.00000 0.00238 0.00237 1.89820 A29 1.89862 0.00063 0.00000 0.00391 0.00391 1.90252 A30 1.89082 0.00056 0.00000 0.00444 0.00444 1.89527 A31 1.88170 -0.00236 0.00000 -0.00928 -0.00928 1.87241 A32 1.74596 -0.00067 0.00000 -0.00408 -0.00408 1.74188 A33 1.96530 -0.00396 0.00000 -0.01563 -0.01563 1.94967 D1 -0.95776 0.00023 0.00000 0.00252 0.00252 -0.95524 D2 1.21739 -0.00024 0.00000 -0.00651 -0.00650 1.21089 D3 -3.04475 -0.00025 0.00000 -0.00733 -0.00733 -3.05207 D4 -3.07103 0.00042 0.00000 0.00582 0.00581 -3.06521 D5 -0.89588 -0.00004 0.00000 -0.00321 -0.00321 -0.89908 D6 1.12517 -0.00005 0.00000 -0.00402 -0.00403 1.12114 D7 1.12011 0.00023 0.00000 0.00261 0.00261 1.12271 D8 -2.98793 -0.00024 0.00000 -0.00642 -0.00641 -2.99434 D9 -0.96688 -0.00024 0.00000 -0.00724 -0.00724 -0.97412 D10 3.06903 0.00060 0.00000 0.02377 0.02376 3.09279 D11 1.03127 0.00000 0.00000 0.01423 0.01422 1.04549 D12 -1.07785 0.00040 0.00000 0.02005 0.02005 -1.05780 D13 -1.03560 0.00009 0.00000 0.01482 0.01483 -1.02077 D14 -3.07336 -0.00052 0.00000 0.00528 0.00528 -3.06808 D15 1.10070 -0.00012 0.00000 0.01111 0.01112 1.11182 D16 0.96518 0.00044 0.00000 0.02298 0.02299 0.98817 D17 -1.07257 -0.00017 0.00000 0.01344 0.01344 -1.05913 D18 3.10149 0.00023 0.00000 0.01927 0.01927 3.12076 D19 1.15529 0.00070 0.00000 0.00570 0.00570 1.16099 D20 -0.95535 0.00001 0.00000 -0.00007 -0.00007 -0.95542 D21 -2.98030 -0.00068 0.00000 -0.00333 -0.00333 -2.98363 D22 0.94380 0.00022 0.00000 0.01257 0.01257 0.95637 D23 3.13475 0.00015 0.00000 0.01282 0.01282 -3.13562 D24 -0.98979 -0.00001 0.00000 0.00534 0.00536 -0.98443 D25 3.08377 -0.00007 0.00000 0.00849 0.00849 3.09226 D26 -1.00846 -0.00014 0.00000 0.00875 0.00874 -0.99972 D27 1.15018 -0.00030 0.00000 0.00126 0.00128 1.15146 D28 -1.17604 0.00039 0.00000 0.01628 0.01627 -1.15977 D29 1.01491 0.00032 0.00000 0.01653 0.01652 1.03143 D30 -3.10963 0.00016 0.00000 0.00905 0.00906 -3.10057 D31 1.00901 -0.00020 0.00000 -0.00449 -0.00449 1.00452 D32 -1.08270 -0.00003 0.00000 -0.00180 -0.00180 -1.08450 D33 3.11557 -0.00019 0.00000 -0.00438 -0.00438 3.11119 D34 -3.07573 -0.00034 0.00000 -0.00591 -0.00591 -3.08164 D35 1.11575 -0.00018 0.00000 -0.00322 -0.00323 1.11252 D36 -0.96917 -0.00033 0.00000 -0.00580 -0.00581 -0.97497 D37 -1.15730 0.00035 0.00000 0.00543 0.00544 -1.15187 D38 3.03417 0.00051 0.00000 0.00812 0.00812 3.04229 D39 0.94926 0.00035 0.00000 0.00554 0.00554 0.95480 D40 -1.08758 0.00054 0.00000 0.01915 0.01915 -1.06843 D41 -3.14023 0.00028 0.00000 0.01597 0.01598 -3.12425 D42 1.11195 -0.00042 0.00000 0.00742 0.00741 1.11935 D43 2.00167 -0.00079 0.00000 -0.08770 -0.08770 1.91397 Item Value Threshold Converged? Maximum Force 0.020958 0.000450 NO RMS Force 0.003912 0.000300 NO Maximum Displacement 0.151842 0.001800 NO RMS Displacement 0.036957 0.001200 NO Predicted change in Energy=-1.892027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.664306 -1.191104 1.931015 2 6 0 -1.403398 -1.144255 1.130880 3 1 0 -1.456547 -2.116765 0.639466 4 1 0 -2.369443 -0.926514 1.580493 5 6 0 -1.044570 -0.062086 0.133396 6 1 0 -0.917006 0.895122 0.644596 7 6 0 0.190682 -0.370590 -0.701229 8 1 0 0.346340 0.432342 -1.421843 9 1 0 0.018984 -1.290830 -1.264088 10 6 0 1.457875 -0.555529 0.107081 11 1 0 1.330238 -1.317361 0.875411 12 6 0 2.671118 -0.852499 -0.743591 13 1 0 2.828731 -0.057199 -1.470006 14 1 0 2.519735 -1.789971 -1.277738 15 1 0 3.560223 -0.946632 -0.122400 16 8 0 -2.064924 0.089789 -0.855349 17 8 0 -3.230247 0.593569 -0.190619 18 1 0 -3.247774 1.487990 -0.545911 19 8 0 1.711545 0.633370 0.931176 20 8 0 1.878257 1.700804 0.199872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090261 0.000000 3 H 1.775554 1.090911 0.000000 4 H 1.760786 1.087569 1.770765 0.000000 5 C 2.156551 1.514867 2.155814 2.143972 0.000000 6 H 2.463954 2.152234 3.059835 2.510744 1.092632 7 C 2.886686 2.548779 2.749536 3.474126 1.522373 8 H 3.859875 3.473275 3.741302 4.270362 2.144262 9 H 3.268870 2.789359 2.546149 3.732151 2.143343 10 C 2.869554 3.095424 3.348843 4.117881 2.550766 11 H 2.260187 2.750999 2.908760 3.786494 2.786756 12 C 4.288732 4.494490 4.533082 5.551045 3.898742 13 H 5.005395 5.084999 5.201469 6.089521 4.192061 14 H 4.559918 4.648587 4.426430 5.728796 4.204896 15 H 4.703501 5.123212 5.207460 6.169376 4.695953 16 O 3.371386 2.430142 2.733766 2.656866 1.428918 17 O 3.777624 2.846712 3.343794 2.487664 2.304790 18 H 4.470684 3.625199 4.196173 3.335100 2.778184 19 O 3.158013 3.592033 4.205370 4.416935 2.952334 20 O 4.221920 4.441891 5.088024 5.181879 3.413959 6 7 8 9 10 6 H 0.000000 7 C 2.154122 0.000000 8 H 2.465842 1.090052 0.000000 9 H 3.049186 1.092306 1.761071 0.000000 10 C 2.834320 1.514380 2.132840 2.119240 0.000000 11 H 3.162034 2.163506 3.050720 2.509491 1.089500 12 C 4.225621 2.527171 2.741430 2.738041 1.511222 13 H 4.405565 2.765598 2.530659 3.075536 2.148204 14 H 4.766160 2.787740 3.111766 2.550114 2.137549 15 H 4.901624 3.467085 3.730840 3.736616 2.150696 16 O 2.053317 2.307262 2.500490 2.532952 3.708479 17 O 2.477822 3.590693 3.786011 3.906506 4.836066 18 H 2.683520 3.911703 3.846986 4.348485 5.171605 19 O 2.657051 2.446571 2.727800 3.374387 1.468660 20 O 2.942855 2.819675 2.566266 3.814439 2.297035 11 12 13 14 15 11 H 0.000000 12 C 2.152957 0.000000 13 H 3.055236 1.088587 0.000000 14 H 2.504858 1.089534 1.770577 0.000000 15 H 2.471013 1.088691 1.772629 1.768798 0.000000 16 O 4.062354 4.830164 4.934294 4.973027 5.766599 17 O 5.058269 6.101065 6.226680 6.318653 6.963286 18 H 5.554128 6.367907 6.337623 6.674185 7.242622 19 O 1.988430 2.435864 2.736908 3.377137 2.650291 20 O 3.141018 2.835156 2.604317 3.844520 3.153060 16 17 18 19 20 16 O 0.000000 17 O 1.433052 0.000000 18 H 1.857378 0.962564 0.000000 19 O 4.212940 5.067673 5.244712 0.000000 20 O 4.388341 5.241685 5.184368 1.304613 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 -0.648361 -1.173866 1.942431 2 6 0 -1.389930 -1.134167 1.144203 3 1 0 -1.441246 -2.109708 0.658637 4 1 0 -2.355388 -0.917022 1.595361 5 6 0 -1.037633 -0.056665 0.139366 6 1 0 -0.911794 0.903940 0.644588 7 6 0 0.196214 -0.365926 -0.697055 8 1 0 0.347083 0.433290 -1.422800 9 1 0 0.025967 -1.290012 -1.254021 10 6 0 1.466365 -0.541902 0.108610 11 1 0 1.343517 -1.299645 0.881749 12 6 0 2.678118 -0.839797 -0.743859 13 1 0 2.830951 -0.048242 -1.475368 14 1 0 2.528327 -1.780879 -1.272074 15 1 0 3.569337 -0.927326 -0.124734 16 8 0 -2.061361 0.086017 -0.847259 17 8 0 -3.226429 0.589788 -0.182076 18 1 0 -3.247988 1.482051 -0.542535 19 8 0 1.718442 0.652640 0.924998 20 8 0 1.879447 1.716325 0.186984 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8743963 0.8338819 0.7875006 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 496.0076114224 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 = 495.9955905906 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003234 -0.000306 -0.002524 Ang= 0.47 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) = -497.864899354 A.U. after 17 cycles NFock= 17 Conv=0.36D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000426747 -0.000056838 0.000102060 2 6 -0.000270445 -0.000086666 0.001026527 3 1 0.000054056 -0.000033625 0.000019354 4 1 0.000116164 -0.000286108 0.000230322 5 6 -0.000490826 -0.001147206 -0.004262757 6 1 -0.000024000 0.000391186 0.000134857 7 6 0.000295757 -0.000518645 0.000431160 8 1 0.000206637 -0.000291177 -0.000090354 9 1 -0.000280621 0.000143602 -0.000004329 10 6 0.000809520 0.001562238 0.002265237 11 1 0.000004162 -0.000744140 -0.000757772 12 6 0.000696978 -0.000742700 0.000049295 13 1 0.000017896 -0.000077925 -0.000037858 14 1 0.000161012 0.000097501 -0.000029939 15 1 0.000277628 -0.000103085 -0.000266697 16 8 -0.003036400 0.000734470 0.006211903 17 8 0.003315855 0.000332686 -0.005195813 18 1 -0.001873083 0.000131902 0.001369294 19 8 0.000624506 0.002609171 -0.004897133 20 8 -0.000178049 -0.001914640 0.003702641 ------------------------------------------------------------------- Cartesian Forces: Max 0.006211903 RMS 0.001698994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005664912 RMS 0.001120678 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= -1.84D-03 DEPred=-1.89D-03 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 5.0454D-01 4.4782D-01 Trust test= 9.75D-01 RLast= 1.49D-01 DXMaxT set to 4.48D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.00400 0.00420 0.00463 0.00539 Eigenvalues --- 0.00583 0.01145 0.03411 0.03875 0.03997 Eigenvalues --- 0.04642 0.04834 0.04986 0.05609 0.05679 Eigenvalues --- 0.05733 0.05805 0.07751 0.07808 0.08549 Eigenvalues --- 0.12366 0.15700 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16146 0.16551 0.17135 Eigenvalues --- 0.19404 0.19803 0.22089 0.24022 0.25057 Eigenvalues --- 0.29075 0.29710 0.29960 0.31227 0.33924 Eigenvalues --- 0.33952 0.34038 0.34103 0.34161 0.34183 Eigenvalues --- 0.34236 0.34302 0.34332 0.34398 0.35550 Eigenvalues --- 0.37563 0.40025 0.52391 0.58299 RFO step: Lambda=-5.38521436D-04 EMin= 2.88289764D-03 Quartic linear search produced a step of -0.02127. Iteration 1 RMS(Cart)= 0.02245065 RMS(Int)= 0.00023590 Iteration 2 RMS(Cart)= 0.00030674 RMS(Int)= 0.00001011 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06029 -0.00021 0.00024 -0.00246 -0.00222 2.05808 R2 2.06152 0.00002 0.00024 -0.00180 -0.00156 2.05996 R3 2.05521 -0.00007 0.00024 -0.00202 -0.00179 2.05342 R4 2.86268 0.00136 0.00046 0.00094 0.00140 2.86408 R5 2.06478 0.00040 0.00020 -0.00035 -0.00016 2.06462 R6 2.87687 0.00193 0.00055 0.00225 0.00280 2.87967 R7 2.70026 -0.00038 0.00050 -0.00482 -0.00432 2.69595 R8 2.05990 -0.00013 0.00022 -0.00204 -0.00182 2.05808 R9 2.06416 -0.00007 0.00022 -0.00193 -0.00171 2.06245 R10 2.86176 0.00195 0.00053 0.00232 0.00286 2.86462 R11 2.05886 -0.00001 0.00020 -0.00155 -0.00135 2.05750 R12 2.85580 0.00125 0.00047 0.00042 0.00089 2.85668 R13 2.77536 -0.00003 0.00061 -0.00481 -0.00420 2.77116 R14 2.05713 -0.00003 0.00022 -0.00180 -0.00158 2.05555 R15 2.05892 -0.00009 0.00025 -0.00216 -0.00192 2.05700 R16 2.05733 0.00008 0.00025 -0.00169 -0.00144 2.05589 R17 2.70808 -0.00279 0.00099 -0.01493 -0.01395 2.69413 R18 1.81898 -0.00035 0.00048 -0.00437 -0.00389 1.81509 R19 2.46536 -0.00367 0.00072 -0.01142 -0.01070 2.45466 A1 1.90214 -0.00011 -0.00005 -0.00020 -0.00025 1.90189 A2 1.88321 -0.00044 -0.00007 -0.00241 -0.00248 1.88074 A3 1.93196 0.00035 0.00012 0.00110 0.00121 1.93317 A4 1.89804 -0.00016 -0.00011 -0.00001 -0.00012 1.89792 A5 1.93025 -0.00011 0.00008 -0.00116 -0.00108 1.92917 A6 1.91729 0.00046 0.00001 0.00262 0.00263 1.91992 A7 1.92347 -0.00006 0.00001 -0.00404 -0.00404 1.91944 A8 1.99153 0.00028 0.00023 0.00211 0.00231 1.99384 A9 1.94165 -0.00034 -0.00008 0.00166 0.00155 1.94320 A10 1.91697 -0.00033 0.00001 -0.00367 -0.00365 1.91332 A11 1.89019 -0.00024 -0.00013 -0.00400 -0.00412 1.88607 A12 1.79423 0.00069 -0.00006 0.00832 0.00825 1.80248 A13 1.90607 -0.00050 -0.00003 -0.00105 -0.00108 1.90499 A14 1.90253 -0.00080 -0.00007 -0.00290 -0.00298 1.89955 A15 1.99443 0.00225 0.00024 0.00937 0.00961 2.00404 A16 1.87797 0.00026 -0.00012 -0.00236 -0.00249 1.87548 A17 1.90003 -0.00084 -0.00005 -0.00329 -0.00335 1.89669 A18 1.87936 -0.00045 0.00001 -0.00039 -0.00039 1.87897 A19 1.94311 -0.00037 -0.00002 -0.00667 -0.00672 1.93639 A20 1.97722 0.00015 0.00016 -0.00003 0.00009 1.97731 A21 1.92322 0.00058 0.00008 0.00707 0.00714 1.93036 A22 1.93222 -0.00028 -0.00009 -0.00722 -0.00734 1.92488 A23 1.76255 0.00018 -0.00016 0.00496 0.00483 1.76738 A24 1.91375 -0.00025 -0.00002 0.00267 0.00264 1.91639 A25 1.92655 -0.00004 0.00012 -0.00140 -0.00128 1.92527 A26 1.91081 0.00013 0.00007 0.00008 0.00015 1.91096 A27 1.92992 0.00054 0.00003 0.00339 0.00342 1.93334 A28 1.89820 -0.00013 -0.00005 -0.00111 -0.00116 1.89704 A29 1.90252 -0.00022 -0.00008 -0.00032 -0.00040 1.90212 A30 1.89527 -0.00029 -0.00009 -0.00070 -0.00080 1.89447 A31 1.87241 0.00566 0.00020 0.02058 0.02078 1.89319 A32 1.74188 0.00418 0.00009 0.02478 0.02487 1.76675 A33 1.94967 0.00492 0.00033 0.01662 0.01696 1.96663 D1 -0.95524 -0.00003 -0.00005 0.00981 0.00975 -0.94549 D2 1.21089 -0.00030 0.00014 0.00332 0.00346 1.21435 D3 -3.05207 0.00053 0.00016 0.01642 0.01658 -3.03550 D4 -3.06521 -0.00004 -0.00012 0.01010 0.00998 -3.05524 D5 -0.89908 -0.00031 0.00007 0.00362 0.00368 -0.89540 D6 1.12114 0.00051 0.00009 0.01672 0.01680 1.13794 D7 1.12271 -0.00007 -0.00006 0.00917 0.00911 1.13183 D8 -2.99434 -0.00034 0.00014 0.00269 0.00282 -2.99151 D9 -0.97412 0.00049 0.00015 0.01579 0.01594 -0.95818 D10 3.09279 -0.00005 -0.00051 0.01220 0.01171 3.10450 D11 1.04549 0.00038 -0.00030 0.01729 0.01699 1.06248 D12 -1.05780 0.00005 -0.00043 0.01366 0.01325 -1.04455 D13 -1.02077 -0.00018 -0.00032 0.00553 0.00522 -1.01556 D14 -3.06808 0.00025 -0.00011 0.01061 0.01050 -3.05758 D15 1.11182 -0.00008 -0.00024 0.00699 0.00676 1.11858 D16 0.98817 -0.00024 -0.00049 0.00362 0.00312 0.99129 D17 -1.05913 0.00019 -0.00029 0.00870 0.00840 -1.05073 D18 3.12076 -0.00014 -0.00041 0.00508 0.00466 3.12542 D19 1.16099 -0.00027 -0.00012 0.00083 0.00070 1.16169 D20 -0.95542 0.00017 0.00000 0.00743 0.00743 -0.94799 D21 -2.98363 0.00031 0.00007 0.00925 0.00933 -2.97430 D22 0.95637 0.00035 -0.00027 0.03086 0.03059 0.98695 D23 -3.13562 -0.00021 -0.00027 0.01575 0.01548 -3.12014 D24 -0.98443 0.00001 -0.00011 0.02455 0.02445 -0.95998 D25 3.09226 0.00062 -0.00018 0.03351 0.03331 3.12557 D26 -0.99972 0.00006 -0.00019 0.01839 0.01821 -0.98152 D27 1.15146 0.00028 -0.00003 0.02720 0.02718 1.17864 D28 -1.15977 0.00024 -0.00035 0.02878 0.02842 -1.13135 D29 1.03143 -0.00032 -0.00035 0.01367 0.01332 1.04475 D30 -3.10057 -0.00010 -0.00019 0.02248 0.02229 -3.07828 D31 1.00452 0.00037 0.00010 0.00673 0.00681 1.01134 D32 -1.08450 0.00048 0.00004 0.00891 0.00895 -1.07556 D33 3.11119 0.00043 0.00009 0.00762 0.00771 3.11890 D34 -3.08164 -0.00024 0.00013 -0.00803 -0.00790 -3.08954 D35 1.11252 -0.00013 0.00007 -0.00584 -0.00576 1.10675 D36 -0.97497 -0.00018 0.00012 -0.00713 -0.00700 -0.98197 D37 -1.15187 -0.00030 -0.00012 -0.00447 -0.00458 -1.15645 D38 3.04229 -0.00020 -0.00017 -0.00228 -0.00245 3.03984 D39 0.95480 -0.00025 -0.00012 -0.00357 -0.00369 0.95112 D40 -1.06843 -0.00019 -0.00041 -0.00270 -0.00310 -1.07153 D41 -3.12425 -0.00009 -0.00034 -0.00057 -0.00092 -3.12517 D42 1.11935 0.00023 -0.00016 0.00409 0.00394 1.12329 D43 1.91397 -0.00003 0.00187 -0.02224 -0.02037 1.89360 Item Value Threshold Converged? Maximum Force 0.005665 0.000450 NO RMS Force 0.001121 0.000300 NO Maximum Displacement 0.112519 0.001800 NO RMS Displacement 0.022489 0.001200 NO Predicted change in Energy=-2.719454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.670028 -1.159070 1.949138 2 6 0 -1.404331 -1.131162 1.145317 3 1 0 -1.448097 -2.111733 0.671130 4 1 0 -2.372518 -0.914008 1.588270 5 6 0 -1.048197 -0.064645 0.129061 6 1 0 -0.920683 0.898810 0.628219 7 6 0 0.190975 -0.379467 -0.700080 8 1 0 0.348178 0.418325 -1.424599 9 1 0 0.016049 -1.300070 -1.259584 10 6 0 1.463700 -0.563947 0.102457 11 1 0 1.341857 -1.344726 0.851447 12 6 0 2.675958 -0.845407 -0.755694 13 1 0 2.828557 -0.039091 -1.469677 14 1 0 2.524978 -1.773314 -1.304389 15 1 0 3.568087 -0.947831 -0.141525 16 8 0 -2.072314 0.078463 -0.853787 17 8 0 -3.239226 0.595212 -0.218313 18 1 0 -3.259427 1.491012 -0.564294 19 8 0 1.714843 0.607485 0.948099 20 8 0 1.877153 1.696816 0.259415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089086 0.000000 3 H 1.773770 1.090085 0.000000 4 H 1.757485 1.086623 1.769250 0.000000 5 C 2.157188 1.515607 2.155070 2.145818 0.000000 6 H 2.458156 2.149906 3.056693 2.513132 1.092549 7 C 2.892658 2.552555 2.750913 3.477612 1.523856 8 H 3.860962 3.475150 3.744313 4.272550 2.144058 9 H 3.284278 2.798135 2.555421 3.736920 2.141782 10 C 2.883956 3.104013 3.346281 4.128772 2.561179 11 H 2.299364 2.770112 2.899079 3.811169 2.805853 12 C 4.313945 4.510461 4.543923 5.566506 3.906624 13 H 5.018242 5.093933 5.212358 6.096533 4.193548 14 H 4.601173 4.674707 4.450003 5.752508 4.212114 15 H 4.730445 5.139505 5.213173 6.187417 4.707793 16 O 3.369612 2.430187 2.740798 2.653067 1.426634 17 O 3.791587 2.864733 3.365532 2.508520 2.314452 18 H 4.477194 3.638674 4.217459 3.347277 2.791120 19 O 3.132157 3.576456 4.180317 4.408093 2.959219 20 O 4.183226 4.421586 5.072656 5.161585 3.417222 6 7 8 9 10 6 H 0.000000 7 C 2.152708 0.000000 8 H 2.460678 1.089088 0.000000 9 H 3.045709 1.091400 1.757960 0.000000 10 C 2.846290 1.515892 2.130997 2.119605 0.000000 11 H 3.194115 2.159512 3.045675 2.493234 1.088783 12 C 4.230051 2.528899 2.731851 2.745130 1.511691 13 H 4.397457 2.768569 2.522606 3.089403 2.147071 14 H 4.769465 2.784882 3.091309 2.553564 2.137310 15 H 4.914432 3.469857 3.725651 3.740468 2.152983 16 O 2.048308 2.314261 2.510003 2.535012 3.718937 17 O 2.486852 3.598386 3.788916 3.908089 4.854283 18 H 2.691192 3.927137 3.860777 4.359164 5.193780 19 O 2.670804 2.452090 2.744677 3.376172 1.466437 20 O 2.932697 2.841615 2.609254 3.840884 2.303612 11 12 13 14 15 11 H 0.000000 12 C 2.147568 0.000000 13 H 3.050013 1.087752 0.000000 14 H 2.496215 1.088519 1.768335 0.000000 15 H 2.469740 1.087929 1.771073 1.766848 0.000000 16 O 4.073065 4.838310 4.940818 4.976667 5.777086 17 O 5.088622 6.111756 6.227861 6.325783 6.980429 18 H 5.587267 6.381558 6.342278 6.683031 7.262344 19 O 1.989872 2.436708 2.739354 3.376125 2.653451 20 O 3.144523 2.851566 2.628365 3.860953 3.164517 16 17 18 19 20 16 O 0.000000 17 O 1.425673 0.000000 18 H 1.867710 0.960504 0.000000 19 O 4.227200 5.089545 5.273644 0.000000 20 O 4.410960 5.255386 5.206275 1.298951 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 -0.640062 -1.055401 2.005939 2 6 0 -1.381252 -1.069951 1.208107 3 1 0 -1.423661 -2.072434 0.782060 4 1 0 -2.346843 -0.836596 1.648480 5 6 0 -1.039514 -0.051845 0.138648 6 1 0 -0.913057 0.935168 0.589733 7 6 0 0.194329 -0.399991 -0.685102 8 1 0 0.341069 0.362756 -1.448513 9 1 0 0.019720 -1.347349 -1.198111 10 6 0 1.474756 -0.539175 0.114311 11 1 0 1.363488 -1.283571 0.901040 12 6 0 2.681259 -0.855531 -0.739785 13 1 0 2.823439 -0.083786 -1.493044 14 1 0 2.530727 -1.809542 -1.241855 15 1 0 3.579076 -0.923749 -0.129162 16 8 0 -2.072639 0.038583 -0.841026 17 8 0 -3.236959 0.579454 -0.221057 18 1 0 -3.264960 1.457433 -0.609563 19 8 0 1.726620 0.672886 0.900384 20 8 0 1.877177 1.728581 0.158688 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8647677 0.8286489 0.7853039 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 495.5548339512 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 = 495.5427978017 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 0.017850 -0.000898 -0.000709 Ang= 2.05 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) = -497.865134901 A.U. after 15 cycles NFock= 15 Conv=0.93D-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 0.000470164 -0.000027946 0.000454105 2 6 0.000213349 -0.000150512 0.000079116 3 1 -0.000086737 -0.000652156 -0.000138839 4 1 -0.000613256 0.000123753 0.000162645 5 6 -0.000501274 0.000771631 -0.000020707 6 1 0.000289455 0.000596460 0.000481381 7 6 -0.000338364 0.000502937 -0.000248578 8 1 -0.000117057 0.000459331 -0.000628185 9 1 -0.000040376 -0.000499225 -0.000310364 10 6 -0.000150785 0.000292343 0.001160301 11 1 -0.000143488 -0.000287280 0.000559426 12 6 0.000020689 0.000191633 -0.000313227 13 1 0.000282741 0.000423777 -0.000504516 14 1 -0.000031325 -0.000461985 -0.000346803 15 1 0.000419110 -0.000038006 0.000304689 16 8 -0.000953461 0.000145028 -0.000431990 17 8 0.001065940 -0.002472216 0.000474383 18 1 0.000360025 0.001726542 -0.000661143 19 8 -0.000131568 -0.001175662 0.000745799 20 8 -0.000013781 0.000531555 -0.000817493 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472216 RMS 0.000611764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001840810 RMS 0.000436802 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= -2.36D-04 DEPred=-2.72D-04 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 7.5314D-01 3.0882D-01 Trust test= 8.66D-01 RLast= 1.03D-01 DXMaxT set to 4.48D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.00390 0.00419 0.00463 0.00521 Eigenvalues --- 0.00583 0.01147 0.03355 0.03959 0.03986 Eigenvalues --- 0.04611 0.04813 0.05047 0.05608 0.05664 Eigenvalues --- 0.05717 0.05807 0.07747 0.07761 0.08644 Eigenvalues --- 0.12446 0.15834 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16167 0.16855 0.17196 Eigenvalues --- 0.19516 0.19853 0.22275 0.24904 0.25595 Eigenvalues --- 0.29209 0.29674 0.29875 0.30467 0.33922 Eigenvalues --- 0.33968 0.34049 0.34128 0.34176 0.34226 Eigenvalues --- 0.34283 0.34328 0.34393 0.34729 0.36083 Eigenvalues --- 0.38327 0.40044 0.53985 0.59595 RFO step: Lambda=-7.60735639D-05 EMin= 2.81801494D-03 Quartic linear search produced a step of -0.11213. Iteration 1 RMS(Cart)= 0.01587506 RMS(Int)= 0.00028377 Iteration 2 RMS(Cart)= 0.00030958 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05808 0.00065 0.00025 0.00118 0.00143 2.05951 R2 2.05996 0.00065 0.00017 0.00134 0.00152 2.06148 R3 2.05342 0.00064 0.00020 0.00124 0.00144 2.05486 R4 2.86408 0.00087 -0.00016 0.00303 0.00288 2.86696 R5 2.06462 0.00078 0.00002 0.00202 0.00204 2.06666 R6 2.87967 0.00003 -0.00031 0.00091 0.00060 2.88027 R7 2.69595 0.00003 0.00048 -0.00091 -0.00043 2.69552 R8 2.05808 0.00074 0.00020 0.00149 0.00169 2.05977 R9 2.06245 0.00059 0.00019 0.00114 0.00134 2.06378 R10 2.86462 0.00069 -0.00032 0.00288 0.00256 2.86718 R11 2.05750 0.00061 0.00015 0.00126 0.00141 2.05892 R12 2.85668 0.00102 -0.00010 0.00331 0.00321 2.85989 R13 2.77116 -0.00058 0.00047 -0.00242 -0.00195 2.76922 R14 2.05555 0.00068 0.00018 0.00141 0.00159 2.05714 R15 2.05700 0.00057 0.00022 0.00105 0.00127 2.05827 R16 2.05589 0.00052 0.00016 0.00103 0.00119 2.05708 R17 2.69413 -0.00152 0.00156 -0.00687 -0.00530 2.68883 R18 1.81509 0.00184 0.00044 0.00222 0.00266 1.81775 R19 2.45466 0.00088 0.00120 -0.00126 -0.00006 2.45460 A1 1.90189 -0.00009 0.00003 -0.00034 -0.00031 1.90158 A2 1.88074 0.00008 0.00028 -0.00024 0.00003 1.88077 A3 1.93317 -0.00005 -0.00014 0.00017 0.00003 1.93320 A4 1.89792 -0.00009 0.00001 -0.00071 -0.00070 1.89722 A5 1.92917 0.00026 0.00012 0.00118 0.00130 1.93047 A6 1.91992 -0.00012 -0.00030 -0.00011 -0.00040 1.91952 A7 1.91944 -0.00013 0.00045 -0.00128 -0.00083 1.91861 A8 1.99384 0.00004 -0.00026 -0.00027 -0.00052 1.99332 A9 1.94320 0.00020 -0.00017 0.00090 0.00073 1.94393 A10 1.91332 0.00008 0.00041 -0.00069 -0.00029 1.91303 A11 1.88607 0.00021 0.00046 0.00231 0.00277 1.88884 A12 1.80248 -0.00039 -0.00093 -0.00075 -0.00167 1.80081 A13 1.90499 0.00002 0.00012 0.00026 0.00038 1.90537 A14 1.89955 0.00022 0.00033 -0.00090 -0.00057 1.89899 A15 2.00404 -0.00052 -0.00108 0.00037 -0.00071 2.00334 A16 1.87548 -0.00013 0.00028 -0.00118 -0.00090 1.87458 A17 1.89669 0.00044 0.00038 0.00293 0.00331 1.89999 A18 1.87897 -0.00001 0.00004 -0.00162 -0.00158 1.87739 A19 1.93639 0.00010 0.00075 -0.00041 0.00034 1.93674 A20 1.97731 -0.00028 -0.00001 -0.00153 -0.00153 1.97578 A21 1.93036 0.00003 -0.00080 0.00079 -0.00001 1.93035 A22 1.92488 0.00021 0.00082 0.00070 0.00152 1.92641 A23 1.76738 -0.00009 -0.00054 0.00071 0.00017 1.76754 A24 1.91639 0.00007 -0.00030 0.00001 -0.00029 1.91610 A25 1.92527 0.00030 0.00014 0.00145 0.00159 1.92687 A26 1.91096 0.00006 -0.00002 0.00043 0.00041 1.91137 A27 1.93334 -0.00010 -0.00038 0.00020 -0.00018 1.93316 A28 1.89704 -0.00015 0.00013 -0.00084 -0.00071 1.89632 A29 1.90212 -0.00011 0.00005 -0.00080 -0.00075 1.90137 A30 1.89447 -0.00001 0.00009 -0.00050 -0.00041 1.89406 A31 1.89319 -0.00127 -0.00233 0.00076 -0.00157 1.89163 A32 1.76675 -0.00060 -0.00279 0.00296 0.00017 1.76692 A33 1.96663 -0.00103 -0.00190 0.00068 -0.00123 1.96540 D1 -0.94549 0.00011 -0.00109 0.00584 0.00475 -0.94074 D2 1.21435 0.00014 -0.00039 0.00372 0.00333 1.21769 D3 -3.03550 -0.00019 -0.00186 0.00322 0.00136 -3.03414 D4 -3.05524 0.00008 -0.00112 0.00537 0.00425 -3.05099 D5 -0.89540 0.00011 -0.00041 0.00325 0.00284 -0.89256 D6 1.13794 -0.00022 -0.00188 0.00275 0.00086 1.13880 D7 1.13183 0.00010 -0.00102 0.00558 0.00455 1.13638 D8 -2.99151 0.00013 -0.00032 0.00346 0.00314 -2.98837 D9 -0.95818 -0.00020 -0.00179 0.00295 0.00116 -0.95701 D10 3.10450 0.00001 -0.00131 0.01737 0.01606 3.12055 D11 1.06248 0.00003 -0.00190 0.01914 0.01724 1.07972 D12 -1.04455 0.00022 -0.00149 0.02166 0.02017 -1.02438 D13 -1.01556 -0.00008 -0.00058 0.01494 0.01436 -1.00120 D14 -3.05758 -0.00006 -0.00118 0.01672 0.01554 -3.04204 D15 1.11858 0.00014 -0.00076 0.01923 0.01847 1.13705 D16 0.99129 0.00000 -0.00035 0.01691 0.01656 1.00785 D17 -1.05073 0.00002 -0.00094 0.01869 0.01775 -1.03298 D18 3.12542 0.00021 -0.00052 0.02120 0.02068 -3.13708 D19 1.16169 0.00002 -0.00008 -0.00139 -0.00146 1.16023 D20 -0.94799 -0.00008 -0.00083 -0.00186 -0.00269 -0.95068 D21 -2.97430 -0.00007 -0.00105 -0.00169 -0.00274 -2.97704 D22 0.98695 -0.00005 -0.00343 0.00986 0.00644 0.99339 D23 -3.12014 0.00008 -0.00174 0.00930 0.00756 -3.11257 D24 -0.95998 -0.00002 -0.00274 0.00879 0.00605 -0.95393 D25 3.12557 -0.00006 -0.00374 0.01270 0.00897 3.13454 D26 -0.98152 0.00007 -0.00204 0.01214 0.01009 -0.97142 D27 1.17864 -0.00003 -0.00305 0.01163 0.00858 1.18722 D28 -1.13135 0.00001 -0.00319 0.01197 0.00878 -1.12257 D29 1.04475 0.00015 -0.00149 0.01140 0.00991 1.05466 D30 -3.07828 0.00005 -0.00250 0.01090 0.00840 -3.06988 D31 1.01134 -0.00003 -0.00076 0.00255 0.00179 1.01313 D32 -1.07556 -0.00008 -0.00100 0.00243 0.00142 -1.07413 D33 3.11890 -0.00004 -0.00086 0.00264 0.00178 3.12068 D34 -3.08954 0.00004 0.00089 0.00140 0.00229 -3.08725 D35 1.10675 0.00000 0.00065 0.00128 0.00192 1.10867 D36 -0.98197 0.00003 0.00078 0.00149 0.00228 -0.97969 D37 -1.15645 0.00008 0.00051 0.00262 0.00313 -1.15332 D38 3.03984 0.00004 0.00027 0.00249 0.00277 3.04261 D39 0.95112 0.00007 0.00041 0.00271 0.00312 0.95424 D40 -1.07153 0.00018 0.00035 0.00819 0.00854 -1.06299 D41 -3.12517 0.00010 0.00010 0.00795 0.00806 -3.11711 D42 1.12329 -0.00012 -0.00044 0.00680 0.00636 1.12965 D43 1.89360 -0.00040 0.00228 -0.07042 -0.06814 1.82546 Item Value Threshold Converged? Maximum Force 0.001841 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.053874 0.001800 NO RMS Displacement 0.015947 0.001200 NO Predicted change in Energy=-4.223079D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.664702 -1.130561 1.956171 2 6 0 -1.398911 -1.119092 1.150835 3 1 0 -1.434172 -2.106976 0.689445 4 1 0 -2.370096 -0.904711 1.590430 5 6 0 -1.051070 -0.060819 0.120910 6 1 0 -0.928101 0.909434 0.610311 7 6 0 0.189452 -0.377434 -0.706112 8 1 0 0.350519 0.421413 -1.429968 9 1 0 0.012526 -1.296881 -1.268261 10 6 0 1.459470 -0.571392 0.101030 11 1 0 1.333703 -1.359923 0.842298 12 6 0 2.675666 -0.844238 -0.757324 13 1 0 2.833512 -0.029429 -1.461740 14 1 0 2.525666 -1.765643 -1.318433 15 1 0 3.565884 -0.955805 -0.140863 16 8 0 -2.075560 0.062967 -0.863845 17 8 0 -3.243993 0.575204 -0.233825 18 1 0 -3.236847 1.487420 -0.538921 19 8 0 1.708059 0.590740 0.958392 20 8 0 1.864508 1.687379 0.280083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089844 0.000000 3 H 1.774842 1.090889 0.000000 4 H 1.758733 1.087384 1.770076 0.000000 5 C 2.159123 1.517130 2.157952 2.147434 0.000000 6 H 2.458109 2.151452 3.059591 2.516169 1.093630 7 C 2.895606 2.553666 2.752281 3.478997 1.524174 8 H 3.860730 3.477673 3.750971 4.275881 2.145279 9 H 3.298979 2.806384 2.565502 3.742032 2.142167 10 C 2.875122 3.093932 3.328275 4.122499 2.562009 11 H 2.299335 2.760503 2.870990 3.805923 2.809842 12 C 4.313131 4.507638 4.536344 5.565548 3.908145 13 H 5.013194 5.091790 5.211231 6.095851 4.194728 14 H 4.615714 4.681626 4.452909 5.759442 4.215586 15 H 4.725035 5.132674 5.197611 6.183514 4.710179 16 O 3.371575 2.431882 2.744583 2.654546 1.426409 17 O 3.789256 2.862211 3.364814 2.506342 2.310687 18 H 4.437932 3.609320 4.204545 3.317783 2.758631 19 O 3.096520 3.551595 4.150135 4.389442 2.956129 20 O 4.140889 4.391400 5.044402 5.134960 3.403253 6 7 8 9 10 6 H 0.000000 7 C 2.153584 0.000000 8 H 2.456781 1.089984 0.000000 9 H 3.046578 1.092107 1.758671 0.000000 10 C 2.855295 1.517248 2.135272 2.120127 0.000000 11 H 3.212407 2.161520 3.050082 2.490772 1.089531 12 C 4.234729 2.530175 2.731415 2.749229 1.513390 13 H 4.395975 2.771846 2.523791 3.098683 2.150341 14 H 4.775416 2.785669 3.086570 2.556976 2.139599 15 H 4.923340 3.471931 3.727880 3.743489 2.154823 16 O 2.050927 2.312815 2.516911 2.524449 3.718848 17 O 2.487495 3.594319 3.791429 3.896111 4.852770 18 H 2.642936 3.904505 3.847016 4.340817 5.167556 19 O 2.678071 2.452367 2.752426 3.375786 1.465407 20 O 2.917690 2.835815 2.611342 3.838361 2.301774 11 12 13 14 15 11 H 0.000000 12 C 2.150718 0.000000 13 H 3.054216 1.088591 0.000000 14 H 2.500829 1.089188 1.769108 0.000000 15 H 2.472357 1.088558 1.771795 1.767643 0.000000 16 O 4.069227 4.838234 4.946211 4.972096 5.778104 17 O 5.085082 6.109929 6.229722 6.320198 6.980477 18 H 5.559232 6.359413 6.324689 6.663078 7.239126 19 O 1.989650 2.437029 2.740127 3.377123 2.655500 20 O 3.143865 2.853642 2.630655 3.862090 3.171482 16 17 18 19 20 16 O 0.000000 17 O 1.422867 0.000000 18 H 1.866342 0.961911 0.000000 19 O 4.232595 5.093569 5.243861 0.000000 20 O 4.412643 5.253363 5.170549 1.298921 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 -0.625086 -0.965342 2.041191 2 6 0 -1.368823 -1.018420 1.246334 3 1 0 -1.403953 -2.038586 0.861540 4 1 0 -2.335937 -0.775948 1.680272 5 6 0 -1.039179 -0.039607 0.135055 6 1 0 -0.915917 0.965517 0.548040 7 6 0 0.193244 -0.412102 -0.680720 8 1 0 0.341217 0.330344 -1.464903 9 1 0 0.014881 -1.372337 -1.169426 10 6 0 1.473797 -0.538308 0.123207 11 1 0 1.361268 -1.268981 0.923540 12 6 0 2.681277 -0.869650 -0.726824 13 1 0 2.826170 -0.109830 -1.492794 14 1 0 2.529862 -1.831630 -1.214674 15 1 0 3.579342 -0.929955 -0.114612 16 8 0 -2.075930 0.004333 -0.843648 17 8 0 -3.239706 0.557298 -0.239990 18 1 0 -3.241328 1.443791 -0.613351 19 8 0 1.725936 0.686624 0.887005 20 8 0 1.868147 1.729432 0.125741 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8726653 0.8286211 0.7878488 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 495.7936596696 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 = 495.7815894631 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.17D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.013024 -0.000464 -0.000669 Ang= 1.50 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) = -497.865176761 A.U. after 15 cycles NFock= 15 Conv=0.36D-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 0.000109959 0.000054035 0.000057943 2 6 0.000098927 0.000006635 0.000089014 3 1 0.000005512 -0.000115827 -0.000046826 4 1 -0.000147995 0.000047861 -0.000070381 5 6 0.000226553 -0.000296566 0.000185891 6 1 0.000063939 0.000126912 0.000103805 7 6 0.000122181 0.000174352 -0.000139296 8 1 -0.000007528 0.000022776 -0.000061192 9 1 -0.000061059 -0.000147791 -0.000022864 10 6 -0.000064117 0.000127562 0.000083808 11 1 -0.000038380 -0.000028389 0.000004244 12 6 -0.000043241 0.000074684 -0.000064047 13 1 -0.000002209 0.000109571 -0.000033626 14 1 -0.000033236 -0.000106019 -0.000080277 15 1 0.000079096 -0.000015141 0.000108132 16 8 -0.000108637 -0.000059120 -0.000040830 17 8 -0.000014897 -0.000456071 0.000014070 18 1 -0.000209918 0.000655758 -0.000165530 19 8 -0.000057995 -0.000973371 0.000783709 20 8 0.000083045 0.000798149 -0.000705749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000973371 RMS 0.000255151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001052459 RMS 0.000169846 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= -4.19D-05 DEPred=-4.22D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 9.23D-02 DXNew= 7.5314D-01 2.7685D-01 Trust test= 9.91D-01 RLast= 9.23D-02 DXMaxT set to 4.48D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00247 0.00369 0.00417 0.00462 0.00579 Eigenvalues --- 0.00664 0.01155 0.03315 0.03965 0.03982 Eigenvalues --- 0.04606 0.04824 0.05026 0.05599 0.05659 Eigenvalues --- 0.05718 0.05800 0.07738 0.07746 0.08629 Eigenvalues --- 0.12392 0.15403 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16124 0.16181 0.16824 0.17149 Eigenvalues --- 0.19473 0.19790 0.22250 0.24251 0.26471 Eigenvalues --- 0.29306 0.29751 0.29996 0.31494 0.33910 Eigenvalues --- 0.33931 0.34034 0.34107 0.34156 0.34225 Eigenvalues --- 0.34248 0.34329 0.34396 0.34535 0.35787 Eigenvalues --- 0.38254 0.41166 0.51963 0.60085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.78502980D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00857 -0.00857 Iteration 1 RMS(Cart)= 0.01085280 RMS(Int)= 0.00004691 Iteration 2 RMS(Cart)= 0.00006048 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05951 0.00012 0.00001 0.00049 0.00050 2.06001 R2 2.06148 0.00012 0.00001 0.00053 0.00054 2.06202 R3 2.05486 0.00011 0.00001 0.00048 0.00049 2.05535 R4 2.86696 0.00001 0.00002 0.00037 0.00039 2.86735 R5 2.06666 0.00017 0.00002 0.00075 0.00077 2.06743 R6 2.88027 0.00004 0.00001 0.00011 0.00011 2.88038 R7 2.69552 0.00038 0.00000 0.00075 0.00074 2.69627 R8 2.05977 0.00006 0.00001 0.00036 0.00038 2.06015 R9 2.06378 0.00015 0.00001 0.00057 0.00058 2.06436 R10 2.86718 -0.00001 0.00002 0.00024 0.00026 2.86744 R11 2.05892 0.00003 0.00001 0.00025 0.00026 2.05917 R12 2.85989 0.00003 0.00003 0.00048 0.00051 2.86040 R13 2.76922 -0.00009 -0.00002 -0.00074 -0.00076 2.76846 R14 2.05714 0.00010 0.00001 0.00048 0.00049 2.05763 R15 2.05827 0.00014 0.00001 0.00052 0.00053 2.05880 R16 2.05708 0.00013 0.00001 0.00048 0.00049 2.05757 R17 2.68883 0.00019 -0.00005 -0.00065 -0.00069 2.68813 R18 1.81775 0.00067 0.00002 0.00154 0.00157 1.81931 R19 2.45460 0.00105 0.00000 0.00145 0.00145 2.45606 A1 1.90158 0.00003 0.00000 0.00027 0.00027 1.90184 A2 1.88077 0.00011 0.00000 0.00074 0.00074 1.88151 A3 1.93320 -0.00007 0.00000 -0.00038 -0.00038 1.93283 A4 1.89722 0.00002 -0.00001 -0.00012 -0.00013 1.89709 A5 1.93047 0.00004 0.00001 0.00038 0.00039 1.93086 A6 1.91952 -0.00012 0.00000 -0.00087 -0.00088 1.91864 A7 1.91861 -0.00006 -0.00001 -0.00049 -0.00050 1.91811 A8 1.99332 0.00007 0.00000 0.00010 0.00010 1.99341 A9 1.94393 0.00008 0.00001 0.00070 0.00071 1.94464 A10 1.91303 0.00001 0.00000 -0.00021 -0.00021 1.91282 A11 1.88884 0.00003 0.00002 0.00089 0.00092 1.88976 A12 1.80081 -0.00013 -0.00001 -0.00095 -0.00097 1.79985 A13 1.90537 0.00000 0.00000 0.00030 0.00031 1.90568 A14 1.89899 0.00001 0.00000 -0.00053 -0.00053 1.89845 A15 2.00334 -0.00007 -0.00001 -0.00052 -0.00053 2.00281 A16 1.87458 0.00000 -0.00001 0.00010 0.00009 1.87467 A17 1.89999 0.00007 0.00003 0.00135 0.00137 1.90137 A18 1.87739 0.00000 -0.00001 -0.00069 -0.00070 1.87669 A19 1.93674 -0.00002 0.00000 -0.00010 -0.00010 1.93664 A20 1.97578 -0.00009 -0.00001 -0.00085 -0.00087 1.97491 A21 1.93035 0.00010 0.00000 0.00038 0.00038 1.93074 A22 1.92641 0.00007 0.00001 0.00083 0.00084 1.92725 A23 1.76754 -0.00001 0.00000 0.00032 0.00032 1.76786 A24 1.91610 -0.00005 0.00000 -0.00043 -0.00044 1.91567 A25 1.92687 -0.00005 0.00001 -0.00012 -0.00010 1.92676 A26 1.91137 0.00001 0.00000 0.00018 0.00018 1.91155 A27 1.93316 -0.00005 0.00000 -0.00039 -0.00039 1.93277 A28 1.89632 0.00003 -0.00001 0.00013 0.00012 1.89645 A29 1.90137 0.00004 -0.00001 0.00003 0.00002 1.90139 A30 1.89406 0.00003 0.00000 0.00019 0.00018 1.89425 A31 1.89163 0.00056 -0.00001 0.00201 0.00199 1.89362 A32 1.76692 0.00038 0.00000 0.00242 0.00242 1.76934 A33 1.96540 -0.00045 -0.00001 -0.00201 -0.00202 1.96339 D1 -0.94074 0.00004 0.00004 0.00641 0.00645 -0.93429 D2 1.21769 0.00005 0.00003 0.00583 0.00586 1.22354 D3 -3.03414 -0.00002 0.00001 0.00516 0.00518 -3.02896 D4 -3.05099 0.00002 0.00004 0.00607 0.00611 -3.04488 D5 -0.89256 0.00003 0.00002 0.00549 0.00551 -0.88704 D6 1.13880 -0.00003 0.00001 0.00482 0.00483 1.14364 D7 1.13638 0.00005 0.00004 0.00654 0.00658 1.14296 D8 -2.98837 0.00006 0.00003 0.00596 0.00598 -2.98239 D9 -0.95701 -0.00001 0.00001 0.00529 0.00530 -0.95171 D10 3.12055 0.00003 0.00014 0.00942 0.00956 3.13011 D11 1.07972 0.00003 0.00015 0.00943 0.00958 1.08930 D12 -1.02438 0.00007 0.00017 0.01105 0.01122 -1.01316 D13 -1.00120 0.00000 0.00012 0.00869 0.00881 -0.99239 D14 -3.04204 0.00000 0.00013 0.00870 0.00883 -3.03321 D15 1.13705 0.00005 0.00016 0.01032 0.01047 1.14752 D16 1.00785 -0.00002 0.00014 0.00914 0.00928 1.01713 D17 -1.03298 -0.00002 0.00015 0.00915 0.00930 -1.02368 D18 -3.13708 0.00002 0.00018 0.01077 0.01095 -3.12614 D19 1.16023 0.00001 -0.00001 0.00191 0.00189 1.16212 D20 -0.95068 0.00001 -0.00002 0.00150 0.00147 -0.94921 D21 -2.97704 0.00005 -0.00002 0.00181 0.00179 -2.97525 D22 0.99339 0.00001 0.00006 0.00698 0.00704 1.00043 D23 -3.11257 0.00003 0.00006 0.00735 0.00741 -3.10516 D24 -0.95393 -0.00002 0.00005 0.00644 0.00649 -0.94743 D25 3.13454 0.00002 0.00008 0.00805 0.00812 -3.14052 D26 -0.97142 0.00004 0.00009 0.00841 0.00850 -0.96293 D27 1.18722 -0.00001 0.00007 0.00751 0.00758 1.19480 D28 -1.12257 0.00005 0.00008 0.00850 0.00857 -1.11399 D29 1.05466 0.00007 0.00008 0.00886 0.00895 1.06360 D30 -3.06988 0.00002 0.00007 0.00796 0.00803 -3.06186 D31 1.01313 0.00004 0.00002 0.00288 0.00289 1.01602 D32 -1.07413 0.00003 0.00001 0.00268 0.00270 -1.07144 D33 3.12068 0.00002 0.00002 0.00258 0.00260 3.12328 D34 -3.08725 0.00001 0.00002 0.00275 0.00277 -3.08449 D35 1.10867 0.00000 0.00002 0.00255 0.00257 1.11124 D36 -0.97969 -0.00001 0.00002 0.00245 0.00247 -0.97723 D37 -1.15332 0.00001 0.00003 0.00333 0.00335 -1.14997 D38 3.04261 0.00000 0.00002 0.00313 0.00315 3.04576 D39 0.95424 -0.00001 0.00003 0.00303 0.00305 0.95729 D40 -1.06299 0.00004 0.00007 0.00431 0.00439 -1.05861 D41 -3.11711 0.00003 0.00007 0.00410 0.00417 -3.11294 D42 1.12965 -0.00003 0.00005 0.00318 0.00323 1.13288 D43 1.82546 0.00013 -0.00058 0.01182 0.01123 1.83669 Item Value Threshold Converged? Maximum Force 0.001052 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.034590 0.001800 NO RMS Displacement 0.010856 0.001200 NO Predicted change in Energy=-7.193492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.660167 -1.112930 1.964095 2 6 0 -1.393351 -1.111815 1.157385 3 1 0 -1.422142 -2.103425 0.702915 4 1 0 -2.367006 -0.899668 1.593231 5 6 0 -1.050109 -0.058360 0.120694 6 1 0 -0.927607 0.914870 0.605188 7 6 0 0.189248 -0.376746 -0.707504 8 1 0 0.352738 0.423276 -1.429820 9 1 0 0.008829 -1.294654 -1.271652 10 6 0 1.458200 -0.578437 0.099677 11 1 0 1.331190 -1.374035 0.833345 12 6 0 2.675185 -0.842711 -0.760710 13 1 0 2.835065 -0.019341 -1.455044 14 1 0 2.524628 -1.757266 -1.333304 15 1 0 3.564542 -0.962878 -0.144162 16 8 0 -2.076442 0.057887 -0.863630 17 8 0 -3.245499 0.573036 -0.237984 18 1 0 -3.247174 1.481304 -0.557225 19 8 0 1.706425 0.575290 0.967744 20 8 0 1.858958 1.678255 0.297374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090110 0.000000 3 H 1.775461 1.091176 0.000000 4 H 1.759636 1.087645 1.770442 0.000000 5 C 2.159236 1.517337 2.158630 2.147180 0.000000 6 H 2.455631 2.151579 3.060102 2.518064 1.094037 7 C 2.898433 2.553970 2.750870 3.478688 1.524234 8 H 3.860643 3.478356 3.752729 4.276216 2.145704 9 H 3.309175 2.810652 2.569184 3.742748 2.142055 10 C 2.872145 3.087812 3.314492 4.118992 2.561745 11 H 2.304837 2.756245 2.851291 3.805143 2.812376 12 C 4.315339 4.506051 4.529866 5.564888 3.907671 13 H 5.010299 5.088987 5.208071 6.093316 4.192737 14 H 4.629355 4.687291 4.454549 5.764388 4.216531 15 H 4.723921 5.128051 5.185114 6.181083 4.709915 16 O 3.372339 2.432965 2.748352 2.652829 1.426803 17 O 3.791513 2.866396 3.372442 2.508775 2.312368 18 H 4.447438 3.619504 4.215326 3.326888 2.767171 19 O 3.073038 3.534247 4.127176 4.377165 2.952539 20 O 4.112745 4.370541 5.023066 5.117002 3.392598 6 7 8 9 10 6 H 0.000000 7 C 2.153787 0.000000 8 H 2.454018 1.090185 0.000000 9 H 3.046545 1.092415 1.759140 0.000000 10 C 2.859647 1.517386 2.136547 2.119950 0.000000 11 H 3.223865 2.161674 3.051165 2.487158 1.089668 12 C 4.234959 2.529789 2.728404 2.752229 1.513658 13 H 4.390331 2.772525 2.521605 3.106069 2.150698 14 H 4.776609 2.784144 3.079153 2.558721 2.140174 15 H 4.926141 3.471817 3.726932 3.744917 2.154977 16 O 2.052234 2.312279 2.520911 2.518771 3.718408 17 O 2.490062 3.594443 3.793443 3.891964 4.854347 18 H 2.655643 3.909466 3.852299 4.337961 5.178281 19 O 2.680464 2.452479 2.757515 3.375413 1.465005 20 O 2.905590 2.832091 2.612828 3.837057 2.300511 11 12 13 14 15 11 H 0.000000 12 C 2.151660 0.000000 13 H 3.055087 1.088852 0.000000 14 H 2.503104 1.089469 1.769626 0.000000 15 H 2.472333 1.088819 1.772233 1.768201 0.000000 16 O 4.067196 4.837316 4.947588 4.968422 5.777568 17 O 5.087722 6.109998 6.229398 6.318575 6.981725 18 H 5.572079 6.365279 6.328636 6.663657 7.248732 19 O 1.989656 2.436550 2.738122 3.377143 2.656105 20 O 3.143609 2.853250 2.627847 3.860704 3.174831 16 17 18 19 20 16 O 0.000000 17 O 1.422500 0.000000 18 H 1.868318 0.962740 0.000000 19 O 4.234586 5.096600 5.261609 0.000000 20 O 4.411450 5.250105 5.180899 1.299690 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 -0.614414 -0.911737 2.061832 2 6 0 -1.358421 -0.989821 1.268928 3 1 0 -1.385703 -2.019320 0.908301 4 1 0 -2.327704 -0.744609 1.697104 5 6 0 -1.037357 -0.034391 0.134740 6 1 0 -0.915828 0.980180 0.525628 7 6 0 0.193112 -0.419901 -0.678043 8 1 0 0.340649 0.311051 -1.473307 9 1 0 0.012170 -1.387115 -1.152518 10 6 0 1.474375 -0.538041 0.126237 11 1 0 1.363433 -1.263307 0.931879 12 6 0 2.681622 -0.872787 -0.723269 13 1 0 2.825747 -0.116026 -1.492775 14 1 0 2.530398 -1.837250 -1.206885 15 1 0 3.580131 -0.929795 -0.110929 16 8 0 -2.077766 -0.016122 -0.841467 17 8 0 -3.242199 0.547058 -0.249496 18 1 0 -3.255194 1.421943 -0.651087 19 8 0 1.725404 0.692474 0.880596 20 8 0 1.860351 1.729795 0.109267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8762148 0.8284471 0.7893991 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 495.8851868832 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 = 495.8731069402 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.16D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.007006 -0.000451 -0.000743 Ang= 0.81 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) = -497.865183467 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000048767 0.000047885 -0.000067786 2 6 -0.000037594 0.000000581 0.000009794 3 1 0.000003801 0.000036969 0.000029228 4 1 0.000014583 -0.000002996 -0.000058885 5 6 0.000069873 -0.000008893 0.000224773 6 1 -0.000087941 -0.000096069 -0.000086632 7 6 0.000053448 0.000018535 -0.000150422 8 1 0.000003429 -0.000100639 0.000089060 9 1 -0.000030605 0.000008868 0.000061727 10 6 -0.000027455 0.000050395 -0.000104977 11 1 -0.000009533 -0.000001801 -0.000104821 12 6 0.000048640 -0.000049039 0.000029626 13 1 -0.000058063 -0.000027135 0.000085849 14 1 0.000000832 0.000048660 0.000021515 15 1 -0.000027854 -0.000014491 -0.000024370 16 8 0.000163818 -0.000012358 -0.000195882 17 8 -0.000237608 0.000188454 0.000181582 18 1 0.000108352 -0.000198423 0.000017990 19 8 0.000026025 -0.000330290 0.000208454 20 8 0.000072620 0.000441786 -0.000165825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441786 RMS 0.000116563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469121 RMS 0.000084051 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= -6.71D-06 DEPred=-7.19D-06 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 4.49D-02 DXNew= 7.5314D-01 1.3471D-01 Trust test= 9.32D-01 RLast= 4.49D-02 DXMaxT set to 4.48D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00185 0.00349 0.00415 0.00460 0.00584 Eigenvalues --- 0.00669 0.01164 0.03265 0.03970 0.04122 Eigenvalues --- 0.04623 0.04826 0.05146 0.05592 0.05660 Eigenvalues --- 0.05726 0.05805 0.07731 0.07767 0.08621 Eigenvalues --- 0.12464 0.15673 0.15995 0.16000 0.16000 Eigenvalues --- 0.16048 0.16129 0.16640 0.16908 0.17312 Eigenvalues --- 0.19321 0.19875 0.22351 0.26053 0.28617 Eigenvalues --- 0.29335 0.29855 0.30056 0.31641 0.33894 Eigenvalues --- 0.33981 0.34021 0.34128 0.34146 0.34223 Eigenvalues --- 0.34298 0.34331 0.34391 0.35496 0.37364 Eigenvalues --- 0.39216 0.41229 0.53520 0.58463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.21770565D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98896 0.04992 -0.03887 Iteration 1 RMS(Cart)= 0.00585741 RMS(Int)= 0.00001473 Iteration 2 RMS(Cart)= 0.00001789 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06001 -0.00008 0.00005 -0.00011 -0.00006 2.05995 R2 2.06202 -0.00005 0.00005 0.00000 0.00005 2.06208 R3 2.05535 -0.00004 0.00005 0.00002 0.00007 2.05542 R4 2.86735 -0.00010 0.00011 -0.00024 -0.00013 2.86722 R5 2.06743 -0.00013 0.00007 -0.00018 -0.00011 2.06732 R6 2.88038 0.00006 0.00002 0.00025 0.00027 2.88065 R7 2.69627 -0.00003 -0.00002 0.00013 0.00011 2.69637 R8 2.06015 -0.00013 0.00006 -0.00028 -0.00022 2.05993 R9 2.06436 -0.00003 0.00005 0.00005 0.00009 2.06446 R10 2.86744 -0.00002 0.00010 -0.00001 0.00008 2.86753 R11 2.05917 -0.00007 0.00005 -0.00013 -0.00008 2.05910 R12 2.86040 -0.00009 0.00012 -0.00015 -0.00004 2.86036 R13 2.76846 0.00013 -0.00007 0.00017 0.00011 2.76857 R14 2.05763 -0.00008 0.00006 -0.00012 -0.00006 2.05757 R15 2.05880 -0.00005 0.00004 -0.00001 0.00003 2.05883 R16 2.05757 -0.00003 0.00004 0.00002 0.00007 2.05764 R17 2.68813 0.00019 -0.00020 0.00033 0.00014 2.68827 R18 1.81931 -0.00019 0.00009 0.00005 0.00013 1.81945 R19 2.45606 0.00047 -0.00002 0.00110 0.00108 2.45714 A1 1.90184 0.00002 -0.00002 0.00029 0.00028 1.90212 A2 1.88151 0.00004 -0.00001 0.00037 0.00036 1.88188 A3 1.93283 -0.00005 0.00001 -0.00041 -0.00040 1.93242 A4 1.89709 0.00000 -0.00003 -0.00005 -0.00007 1.89702 A5 1.93086 0.00003 0.00005 0.00033 0.00038 1.93124 A6 1.91864 -0.00004 -0.00001 -0.00053 -0.00053 1.91811 A7 1.91811 -0.00003 -0.00003 -0.00017 -0.00020 1.91791 A8 1.99341 0.00010 -0.00002 0.00078 0.00076 1.99418 A9 1.94464 -0.00006 0.00002 -0.00029 -0.00027 1.94437 A10 1.91282 0.00000 -0.00001 0.00045 0.00044 1.91326 A11 1.88976 -0.00001 0.00010 -0.00059 -0.00050 1.88926 A12 1.79985 -0.00001 -0.00005 -0.00023 -0.00029 1.79956 A13 1.90568 -0.00001 0.00001 0.00028 0.00029 1.90597 A14 1.89845 -0.00006 -0.00002 -0.00069 -0.00071 1.89774 A15 2.00281 0.00009 -0.00002 0.00027 0.00025 2.00306 A16 1.87467 0.00003 -0.00004 0.00021 0.00018 1.87485 A17 1.90137 -0.00004 0.00011 0.00036 0.00047 1.90184 A18 1.87669 -0.00002 -0.00005 -0.00044 -0.00050 1.87619 A19 1.93664 -0.00007 0.00001 -0.00093 -0.00092 1.93572 A20 1.97491 0.00003 -0.00005 0.00005 0.00000 1.97490 A21 1.93074 0.00011 0.00000 0.00115 0.00115 1.93189 A22 1.92725 0.00000 0.00005 -0.00040 -0.00035 1.92689 A23 1.76786 0.00001 0.00000 0.00030 0.00030 1.76816 A24 1.91567 -0.00008 -0.00001 -0.00013 -0.00013 1.91553 A25 1.92676 -0.00010 0.00006 -0.00067 -0.00061 1.92615 A26 1.91155 0.00001 0.00001 0.00011 0.00012 1.91167 A27 1.93277 0.00003 0.00000 0.00011 0.00011 1.93287 A28 1.89645 0.00004 -0.00003 0.00018 0.00015 1.89659 A29 1.90139 0.00003 -0.00003 0.00018 0.00015 1.90154 A30 1.89425 -0.00001 -0.00002 0.00012 0.00010 1.89434 A31 1.89362 -0.00025 -0.00008 -0.00036 -0.00044 1.89317 A32 1.76934 -0.00021 -0.00002 -0.00058 -0.00060 1.76874 A33 1.96339 0.00022 -0.00003 0.00034 0.00031 1.96370 D1 -0.93429 -0.00002 0.00011 0.00419 0.00430 -0.92999 D2 1.22354 0.00004 0.00006 0.00522 0.00528 1.22883 D3 -3.02896 0.00005 0.00000 0.00523 0.00523 -3.02373 D4 -3.04488 -0.00003 0.00010 0.00387 0.00397 -3.04091 D5 -0.88704 0.00002 0.00005 0.00490 0.00495 -0.88210 D6 1.14364 0.00004 -0.00002 0.00491 0.00489 1.14853 D7 1.14296 -0.00003 0.00010 0.00406 0.00416 1.14713 D8 -2.98239 0.00003 0.00006 0.00509 0.00514 -2.97725 D9 -0.95171 0.00004 -0.00001 0.00510 0.00509 -0.94662 D10 3.13011 -0.00002 0.00052 0.00414 0.00466 3.13478 D11 1.08930 -0.00002 0.00056 0.00412 0.00469 1.09399 D12 -1.01316 -0.00001 0.00066 0.00502 0.00568 -1.00748 D13 -0.99239 0.00002 0.00046 0.00484 0.00530 -0.98709 D14 -3.03321 0.00003 0.00051 0.00482 0.00532 -3.02789 D15 1.14752 0.00003 0.00060 0.00571 0.00631 1.15384 D16 1.01713 0.00000 0.00054 0.00423 0.00477 1.02190 D17 -1.02368 0.00001 0.00059 0.00421 0.00479 -1.01889 D18 -3.12614 0.00002 0.00068 0.00510 0.00579 -3.12035 D19 1.16212 -0.00007 -0.00008 -0.00090 -0.00098 1.16114 D20 -0.94921 0.00001 -0.00012 -0.00012 -0.00024 -0.94945 D21 -2.97525 0.00002 -0.00013 -0.00026 -0.00038 -2.97563 D22 1.00043 0.00002 0.00017 0.00423 0.00440 1.00483 D23 -3.10516 -0.00002 0.00021 0.00299 0.00320 -3.10196 D24 -0.94743 -0.00002 0.00016 0.00374 0.00390 -0.94353 D25 -3.14052 0.00004 0.00026 0.00506 0.00532 -3.13520 D26 -0.96293 0.00001 0.00030 0.00382 0.00412 -0.95880 D27 1.19480 0.00000 0.00025 0.00457 0.00482 1.19962 D28 -1.11399 0.00004 0.00025 0.00526 0.00551 -1.10849 D29 1.06360 0.00001 0.00029 0.00402 0.00431 1.06791 D30 -3.06186 0.00001 0.00024 0.00477 0.00501 -3.05685 D31 1.01602 0.00006 0.00004 0.00343 0.00346 1.01948 D32 -1.07144 0.00007 0.00003 0.00356 0.00358 -1.06786 D33 3.12328 0.00006 0.00004 0.00327 0.00331 3.12659 D34 -3.08449 -0.00001 0.00006 0.00191 0.00197 -3.08252 D35 1.11124 0.00000 0.00005 0.00204 0.00208 1.11333 D36 -0.97723 -0.00001 0.00006 0.00176 0.00182 -0.97541 D37 -1.14997 -0.00004 0.00008 0.00198 0.00207 -1.14790 D38 3.04576 -0.00003 0.00007 0.00211 0.00219 3.04795 D39 0.95729 -0.00004 0.00009 0.00183 0.00192 0.95921 D40 -1.05861 -0.00003 0.00028 -0.00021 0.00008 -1.05853 D41 -3.11294 -0.00001 0.00027 0.00022 0.00049 -3.11245 D42 1.13288 0.00002 0.00021 0.00058 0.00079 1.13368 D43 1.83669 -0.00003 -0.00277 -0.00245 -0.00522 1.83147 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.023681 0.001800 NO RMS Displacement 0.005858 0.001200 NO Predicted change in Energy=-1.923188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.661072 -1.100399 1.969013 2 6 0 -1.391832 -1.107137 1.160176 3 1 0 -1.414931 -2.101307 0.710934 4 1 0 -2.367897 -0.896818 1.591584 5 6 0 -1.050193 -0.057382 0.119312 6 1 0 -0.929566 0.917893 0.600016 7 6 0 0.189128 -0.376672 -0.708856 8 1 0 0.353738 0.423214 -1.430892 9 1 0 0.007217 -1.294287 -1.273098 10 6 0 1.457692 -0.581282 0.098282 11 1 0 1.329868 -1.380685 0.827599 12 6 0 2.675202 -0.841954 -0.762428 13 1 0 2.836820 -0.013955 -1.450779 14 1 0 2.523764 -1.752319 -1.341463 15 1 0 3.563737 -0.967702 -0.145747 16 8 0 -2.077286 0.053627 -0.864904 17 8 0 -3.246778 0.568622 -0.239781 18 1 0 -3.247255 1.477209 -0.558324 19 8 0 1.706091 0.567974 0.972305 20 8 0 1.859066 1.675012 0.307662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090078 0.000000 3 H 1.775635 1.091204 0.000000 4 H 1.759872 1.087681 1.770447 0.000000 5 C 2.158863 1.517267 2.158860 2.146761 0.000000 6 H 2.453516 2.151328 3.059975 2.518964 1.093978 7 C 2.901311 2.554661 2.750122 3.478643 1.524377 8 H 3.861423 3.478882 3.753507 4.276113 2.145956 9 H 3.315944 2.813038 2.571024 3.742399 2.141694 10 C 2.873722 3.086086 3.307231 4.118816 2.562108 11 H 2.311975 2.755555 2.840216 3.806740 2.813803 12 C 4.319524 4.506383 4.526141 5.565719 3.907887 13 H 5.011047 5.088579 5.206480 6.092988 4.192367 14 H 4.639766 4.691092 4.455047 5.767408 4.216615 15 H 4.726398 5.126650 5.177460 6.181232 4.710339 16 O 3.371724 2.432729 2.750585 2.649931 1.426858 17 O 3.788175 2.865113 3.374617 2.504764 2.312102 18 H 4.440703 3.615894 4.215947 3.321353 2.764281 19 O 3.062737 3.526814 4.115112 4.373386 2.952248 20 O 4.100499 4.362965 5.014206 5.111749 3.391231 6 7 8 9 10 6 H 0.000000 7 C 2.154187 0.000000 8 H 2.452787 1.090068 0.000000 9 H 3.046286 1.092464 1.759200 0.000000 10 C 2.863261 1.517430 2.136844 2.119655 0.000000 11 H 3.231145 2.161024 3.050846 2.483908 1.089627 12 C 4.236469 2.529807 2.727029 2.753821 1.513639 13 H 4.388595 2.773498 2.521351 3.110865 2.150220 14 H 4.777537 2.782647 3.074078 2.558804 2.140258 15 H 4.929646 3.471945 3.726975 3.745185 2.155063 16 O 2.051879 2.312171 2.523254 2.515679 3.718454 17 O 2.489321 3.594309 3.795207 3.889300 4.854750 18 H 2.650712 3.907462 3.852198 4.334014 5.177359 19 O 2.684722 2.453536 2.761371 3.375800 1.465062 20 O 2.904336 2.833974 2.618316 3.839907 2.301261 11 12 13 14 15 11 H 0.000000 12 C 2.151358 0.000000 13 H 3.054482 1.088820 0.000000 14 H 2.503663 1.089486 1.769708 0.000000 15 H 2.471463 1.088854 1.772329 1.768306 0.000000 16 O 4.065773 4.837220 4.949369 4.965703 5.777667 17 O 5.087709 6.110051 6.230255 6.316614 6.982281 18 H 5.571212 6.363621 6.327403 6.659416 7.248271 19 O 1.989913 2.436467 2.736517 3.377258 2.656914 20 O 3.144466 2.854170 2.626924 3.861093 3.177330 16 17 18 19 20 16 O 0.000000 17 O 1.422572 0.000000 18 H 1.867996 0.962809 0.000000 19 O 4.237196 5.099026 5.263571 0.000000 20 O 4.415729 5.252945 5.183008 1.300264 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 -0.613240 -0.866746 2.078117 2 6 0 -1.355499 -0.964636 1.285817 3 1 0 -1.377208 -2.001305 0.945859 4 1 0 -2.326881 -0.715521 1.707018 5 6 0 -1.037200 -0.030183 0.133608 6 1 0 -0.917374 0.991684 0.505385 7 6 0 0.192547 -0.428445 -0.674374 8 1 0 0.340410 0.290587 -1.480214 9 1 0 0.009786 -1.402313 -1.134435 10 6 0 1.474185 -0.537468 0.130680 11 1 0 1.363204 -1.255007 0.943150 12 6 0 2.681192 -0.881070 -0.715591 13 1 0 2.826327 -0.130501 -1.490904 14 1 0 2.528630 -1.849121 -1.191596 15 1 0 3.579485 -0.934473 -0.102549 16 8 0 -2.079210 -0.031650 -0.841142 17 8 0 -3.243610 0.539897 -0.257003 18 1 0 -3.255859 1.409148 -0.670831 19 8 0 1.726057 0.700284 0.872933 20 8 0 1.860684 1.730766 0.091482 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8781972 0.8279195 0.7897009 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 495.8818763239 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 = 495.8697898269 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.15D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006759 -0.000176 -0.000069 Ang= 0.77 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) = -497.865184667 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000030612 0.000000787 -0.000049578 2 6 0.000010279 -0.000021211 0.000001005 3 1 0.000007907 0.000047466 0.000031730 4 1 0.000064805 -0.000009851 -0.000037314 5 6 0.000046648 -0.000013010 0.000112531 6 1 -0.000010432 -0.000070925 -0.000055529 7 6 0.000038796 0.000030912 0.000002222 8 1 -0.000012195 -0.000036748 0.000046046 9 1 -0.000001320 0.000039800 0.000054766 10 6 -0.000006280 -0.000002030 -0.000088955 11 1 -0.000013300 0.000030238 -0.000000488 12 6 0.000041310 -0.000018928 0.000033361 13 1 -0.000019666 -0.000029301 0.000043616 14 1 0.000005682 0.000061825 0.000027864 15 1 -0.000049990 -0.000002340 -0.000042060 16 8 0.000101142 -0.000030166 -0.000139510 17 8 -0.000160039 0.000304534 0.000024207 18 1 0.000006970 -0.000238163 0.000064335 19 8 0.000004734 0.000029453 -0.000061714 20 8 -0.000024439 -0.000072342 0.000033463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304534 RMS 0.000069910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244998 RMS 0.000044155 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= -1.20D-06 DEPred=-1.92D-06 R= 6.24D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 7.5314D-01 8.1821D-02 Trust test= 6.24D-01 RLast= 2.73D-02 DXMaxT set to 4.48D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00173 0.00349 0.00411 0.00459 0.00590 Eigenvalues --- 0.00676 0.01180 0.03219 0.03971 0.04222 Eigenvalues --- 0.04630 0.04811 0.05136 0.05600 0.05663 Eigenvalues --- 0.05731 0.05800 0.07730 0.07836 0.08615 Eigenvalues --- 0.12457 0.15594 0.15987 0.16000 0.16001 Eigenvalues --- 0.16055 0.16094 0.16652 0.16806 0.17334 Eigenvalues --- 0.19694 0.20071 0.22414 0.25604 0.28271 Eigenvalues --- 0.29410 0.29863 0.30232 0.31716 0.33892 Eigenvalues --- 0.33981 0.34037 0.34130 0.34165 0.34217 Eigenvalues --- 0.34312 0.34353 0.34418 0.35941 0.37042 Eigenvalues --- 0.39023 0.41045 0.55333 0.61043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.94464877D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03137 -0.02143 -0.04912 0.03918 Iteration 1 RMS(Cart)= 0.00135338 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05995 -0.00006 -0.00005 -0.00009 -0.00014 2.05981 R2 2.06208 -0.00006 -0.00005 -0.00008 -0.00013 2.06195 R3 2.05542 -0.00007 -0.00005 -0.00013 -0.00018 2.05524 R4 2.86722 -0.00006 -0.00011 -0.00005 -0.00017 2.86705 R5 2.06732 -0.00009 -0.00008 -0.00017 -0.00024 2.06708 R6 2.88065 -0.00006 -0.00001 -0.00012 -0.00014 2.88052 R7 2.69637 0.00008 0.00003 0.00021 0.00023 2.69661 R8 2.05993 -0.00006 -0.00007 -0.00010 -0.00017 2.05977 R9 2.06446 -0.00006 -0.00004 -0.00010 -0.00014 2.06432 R10 2.86753 -0.00008 -0.00010 -0.00011 -0.00020 2.86732 R11 2.05910 -0.00002 -0.00006 0.00002 -0.00004 2.05906 R12 2.86036 -0.00006 -0.00012 0.00000 -0.00012 2.86024 R13 2.76857 -0.00006 0.00007 -0.00018 -0.00011 2.76846 R14 2.05757 -0.00005 -0.00006 -0.00007 -0.00013 2.05744 R15 2.05883 -0.00007 -0.00004 -0.00012 -0.00016 2.05867 R16 2.05764 -0.00006 -0.00004 -0.00011 -0.00015 2.05749 R17 2.68827 0.00019 0.00021 0.00036 0.00057 2.68884 R18 1.81945 -0.00024 -0.00008 -0.00031 -0.00040 1.81905 R19 2.45714 -0.00008 0.00005 0.00000 0.00005 2.45719 A1 1.90212 0.00000 0.00002 -0.00005 -0.00003 1.90210 A2 1.88188 0.00001 0.00002 0.00008 0.00010 1.88197 A3 1.93242 -0.00001 -0.00002 -0.00012 -0.00014 1.93228 A4 1.89702 0.00000 0.00002 0.00000 0.00002 1.89704 A5 1.93124 0.00002 -0.00004 0.00021 0.00017 1.93141 A6 1.91811 -0.00001 -0.00001 -0.00012 -0.00013 1.91798 A7 1.91791 0.00002 0.00002 0.00007 0.00009 1.91801 A8 1.99418 -0.00005 0.00005 -0.00019 -0.00014 1.99404 A9 1.94437 0.00003 -0.00003 0.00025 0.00022 1.94459 A10 1.91326 0.00000 0.00002 -0.00009 -0.00007 1.91319 A11 1.88926 -0.00002 -0.00012 -0.00009 -0.00021 1.88905 A12 1.79956 0.00002 0.00005 0.00005 0.00009 1.79965 A13 1.90597 0.00001 0.00000 0.00014 0.00014 1.90611 A14 1.89774 -0.00001 -0.00001 -0.00029 -0.00030 1.89745 A15 2.00306 -0.00002 0.00003 -0.00015 -0.00012 2.00294 A16 1.87485 0.00001 0.00004 0.00017 0.00021 1.87506 A17 1.90184 0.00001 -0.00010 0.00036 0.00025 1.90209 A18 1.87619 0.00001 0.00004 -0.00020 -0.00016 1.87603 A19 1.93572 -0.00002 -0.00004 -0.00016 -0.00020 1.93552 A20 1.97490 0.00005 0.00005 0.00022 0.00027 1.97518 A21 1.93189 -0.00003 0.00004 -0.00010 -0.00006 1.93183 A22 1.92689 0.00000 -0.00006 0.00017 0.00011 1.92700 A23 1.76816 0.00001 0.00001 -0.00011 -0.00010 1.76806 A24 1.91553 -0.00001 0.00000 -0.00006 -0.00006 1.91547 A25 1.92615 -0.00003 -0.00008 -0.00015 -0.00024 1.92592 A26 1.91167 0.00000 -0.00001 0.00003 0.00002 1.91170 A27 1.93287 0.00002 0.00001 0.00013 0.00014 1.93301 A28 1.89659 0.00001 0.00003 -0.00003 0.00000 1.89660 A29 1.90154 0.00001 0.00003 0.00002 0.00006 1.90160 A30 1.89434 0.00000 0.00002 -0.00001 0.00001 1.89436 A31 1.89317 0.00000 0.00007 -0.00022 -0.00015 1.89302 A32 1.76874 -0.00003 0.00000 -0.00034 -0.00034 1.76840 A33 1.96370 -0.00003 0.00004 -0.00012 -0.00008 1.96362 D1 -0.92999 0.00001 0.00001 0.00080 0.00081 -0.92917 D2 1.22883 -0.00001 0.00009 0.00060 0.00069 1.22952 D3 -3.02373 0.00000 0.00016 0.00071 0.00087 -3.02286 D4 -3.04091 0.00001 0.00002 0.00081 0.00082 -3.04009 D5 -0.88210 -0.00001 0.00010 0.00060 0.00070 -0.88140 D6 1.14853 0.00001 0.00017 0.00071 0.00088 1.14941 D7 1.14713 0.00001 0.00002 0.00075 0.00077 1.14789 D8 -2.97725 -0.00001 0.00010 0.00054 0.00064 -2.97660 D9 -0.94662 0.00000 0.00017 0.00065 0.00082 -0.94580 D10 3.13478 0.00001 -0.00039 0.00145 0.00106 3.13584 D11 1.09399 0.00000 -0.00043 0.00134 0.00090 1.09489 D12 -1.00748 0.00002 -0.00050 0.00191 0.00141 -1.00606 D13 -0.98709 0.00000 -0.00031 0.00134 0.00103 -0.98607 D14 -3.02789 0.00000 -0.00035 0.00122 0.00087 -3.02702 D15 1.15384 0.00001 -0.00042 0.00180 0.00138 1.15521 D16 1.02190 -0.00001 -0.00041 0.00121 0.00081 1.02271 D17 -1.01889 -0.00002 -0.00045 0.00110 0.00065 -1.01824 D18 -3.12035 0.00000 -0.00052 0.00168 0.00116 -3.11919 D19 1.16114 0.00003 0.00005 0.00080 0.00084 1.16199 D20 -0.94945 0.00000 0.00011 0.00061 0.00072 -0.94873 D21 -2.97563 0.00000 0.00011 0.00074 0.00085 -2.97478 D22 1.00483 -0.00002 -0.00004 0.00008 0.00003 1.00486 D23 -3.10196 0.00000 -0.00012 0.00035 0.00022 -3.10173 D24 -0.94353 0.00000 -0.00005 0.00035 0.00030 -0.94323 D25 -3.13520 -0.00002 -0.00010 0.00043 0.00032 -3.13488 D26 -0.95880 0.00000 -0.00018 0.00070 0.00051 -0.95829 D27 1.19962 0.00000 -0.00011 0.00070 0.00059 1.20022 D28 -1.10849 0.00000 -0.00009 0.00070 0.00061 -1.10788 D29 1.06791 0.00002 -0.00016 0.00097 0.00080 1.06872 D30 -3.05685 0.00002 -0.00009 0.00097 0.00088 -3.05596 D31 1.01948 0.00000 0.00007 0.00128 0.00135 1.02083 D32 -1.06786 0.00000 0.00008 0.00139 0.00148 -1.06638 D33 3.12659 0.00000 0.00006 0.00130 0.00136 3.12795 D34 -3.08252 0.00000 0.00000 0.00137 0.00137 -3.08115 D35 1.11333 0.00001 0.00002 0.00148 0.00150 1.11482 D36 -0.97541 0.00001 -0.00001 0.00139 0.00138 -0.97403 D37 -1.14790 0.00001 -0.00002 0.00130 0.00127 -1.14662 D38 3.04795 0.00001 -0.00001 0.00141 0.00140 3.04935 D39 0.95921 0.00001 -0.00003 0.00131 0.00128 0.96049 D40 -1.05853 -0.00001 -0.00029 0.00179 0.00151 -1.05702 D41 -3.11245 0.00002 -0.00026 0.00208 0.00182 -3.11063 D42 1.13368 0.00002 -0.00019 0.00196 0.00177 1.13545 D43 1.83147 0.00002 0.00262 -0.00011 0.00251 1.83398 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.004406 0.001800 NO RMS Displacement 0.001353 0.001200 NO Predicted change in Energy=-3.334602D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.659993 -1.098458 1.969434 2 6 0 -1.390704 -1.106580 1.160667 3 1 0 -1.412788 -2.101078 0.712270 4 1 0 -2.366926 -0.896852 1.591776 5 6 0 -1.050066 -0.057220 0.119205 6 1 0 -0.929648 0.918263 0.599245 7 6 0 0.189067 -0.376417 -0.709146 8 1 0 0.353812 0.423519 -1.430964 9 1 0 0.006755 -1.293894 -1.273337 10 6 0 1.457406 -0.581846 0.097937 11 1 0 1.329075 -1.381645 0.826700 12 6 0 2.675150 -0.842138 -0.762441 13 1 0 2.837765 -0.013008 -1.449085 14 1 0 2.523192 -1.751189 -1.343242 15 1 0 3.563201 -0.969840 -0.145605 16 8 0 -2.077641 0.053141 -0.864760 17 8 0 -3.246861 0.569187 -0.239311 18 1 0 -3.248253 1.476564 -0.560656 19 8 0 1.705782 0.566666 0.972847 20 8 0 1.857188 1.674477 0.309078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090004 0.000000 3 H 1.775502 1.091134 0.000000 4 H 1.759799 1.087589 1.770331 0.000000 5 C 2.158629 1.517180 2.158854 2.146524 0.000000 6 H 2.453018 2.151222 3.059840 2.519033 1.093849 7 C 2.901212 2.554411 2.749694 3.478246 1.524304 8 H 3.860948 3.478662 3.753387 4.275833 2.145928 9 H 3.316370 2.812891 2.570852 3.741774 2.141357 10 C 2.872763 3.084879 3.305070 4.117803 2.561855 11 H 2.311369 2.753978 2.836986 3.805363 2.813355 12 C 4.318799 4.505491 4.524483 5.564878 3.907766 13 H 5.009868 5.087893 5.205640 6.092358 4.192460 14 H 4.640317 4.690807 4.454154 5.766929 4.216214 15 H 4.724966 5.125059 5.174565 6.179824 4.710121 16 O 3.371730 2.432939 2.751312 2.649668 1.426982 17 O 3.788335 2.865912 3.376336 2.505281 2.312321 18 H 4.441980 3.617468 4.217677 3.323071 2.765272 19 O 3.059856 3.524664 4.112206 4.371717 2.951718 20 O 4.096602 4.359849 5.011000 5.108834 3.389241 6 7 8 9 10 6 H 0.000000 7 C 2.153974 0.000000 8 H 2.452303 1.089981 0.000000 9 H 3.045826 1.092390 1.759205 0.000000 10 C 2.863506 1.517323 2.136871 2.119385 0.000000 11 H 3.231585 2.160769 3.050705 2.483221 1.089607 12 C 4.236481 2.529891 2.727164 2.754166 1.513573 13 H 4.388203 2.774018 2.522084 3.112262 2.149940 14 H 4.777168 2.782125 3.072989 2.558605 2.140154 15 H 4.930054 3.471961 3.727436 3.745010 2.155046 16 O 2.051740 2.312293 2.523832 2.515183 3.718407 17 O 2.488877 3.594512 3.795537 3.889255 4.854766 18 H 2.651980 3.907782 3.852429 4.333409 5.178227 19 O 2.684901 2.453350 2.761634 3.375458 1.465005 20 O 2.902156 2.832944 2.617783 3.839189 2.301174 11 12 13 14 15 11 H 0.000000 12 C 2.151362 0.000000 13 H 3.054260 1.088751 0.000000 14 H 2.504222 1.089402 1.769585 0.000000 15 H 2.471089 1.088774 1.772242 1.768181 0.000000 16 O 4.065140 4.837460 4.950457 4.965100 5.777783 17 O 5.087369 6.110297 6.230986 6.316354 6.982431 18 H 5.571898 6.364260 6.328329 6.658860 7.249350 19 O 1.989770 2.436314 2.735537 3.377111 2.657403 20 O 3.144315 2.854920 2.626838 3.861207 3.179564 16 17 18 19 20 16 O 0.000000 17 O 1.422873 0.000000 18 H 1.867872 0.962599 0.000000 19 O 4.237310 5.098824 5.265170 0.000000 20 O 4.414692 5.251068 5.182773 1.300291 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 -0.611399 -0.861804 2.079412 2 6 0 -1.353665 -0.962494 1.287571 3 1 0 -1.374011 -1.999897 0.949999 4 1 0 -2.325238 -0.713734 1.708300 5 6 0 -1.036859 -0.030083 0.133414 6 1 0 -0.917576 0.992505 0.502995 7 6 0 0.192737 -0.429014 -0.674330 8 1 0 0.340373 0.288960 -1.481036 9 1 0 0.009869 -1.403484 -1.132895 10 6 0 1.474299 -0.537212 0.130754 11 1 0 1.363172 -1.254054 0.943791 12 6 0 2.681557 -0.881203 -0.714882 13 1 0 2.827332 -0.130406 -1.489757 14 1 0 2.528728 -1.848897 -1.191336 15 1 0 3.579483 -0.935308 -0.101505 16 8 0 -2.079467 -0.033979 -0.840871 17 8 0 -3.243732 0.539084 -0.257215 18 1 0 -3.257294 1.406209 -0.674957 19 8 0 1.725813 0.701077 0.872118 20 8 0 1.858404 1.731312 0.089947 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8782812 0.8281057 0.7899386 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 495.9099556363 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 = 495.8978678762 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.15D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000615 -0.000058 -0.000167 Ang= 0.07 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) = -497.865185017 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000010898 -0.000000974 -0.000006305 2 6 -0.000013541 0.000001564 -0.000019172 3 1 0.000002756 0.000008581 0.000005099 4 1 0.000008951 -0.000005662 0.000001184 5 6 0.000006927 0.000021343 0.000032811 6 1 -0.000011204 -0.000016485 -0.000009900 7 6 0.000011165 -0.000013005 -0.000012268 8 1 -0.000002562 -0.000008624 0.000009654 9 1 0.000002380 0.000005602 0.000001979 10 6 -0.000012548 -0.000008740 -0.000016699 11 1 0.000002746 0.000005780 -0.000002259 12 6 0.000003464 0.000001896 0.000027953 13 1 -0.000003270 0.000003557 0.000001819 14 1 0.000001354 0.000014858 -0.000002149 15 1 -0.000013541 -0.000000273 -0.000007829 16 8 0.000033596 -0.000017309 -0.000027479 17 8 -0.000024990 0.000054442 0.000019986 18 1 0.000004505 -0.000048477 0.000010480 19 8 0.000024272 0.000084635 -0.000061385 20 8 -0.000009561 -0.000082706 0.000054481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084635 RMS 0.000024357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098990 RMS 0.000014388 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= -3.50D-07 DEPred=-3.33D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.35D-03 DXMaxT set to 4.48D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00176 0.00339 0.00407 0.00441 0.00610 Eigenvalues --- 0.00655 0.01168 0.03283 0.03979 0.04247 Eigenvalues --- 0.04660 0.04841 0.05145 0.05600 0.05663 Eigenvalues --- 0.05728 0.05785 0.07734 0.07906 0.08620 Eigenvalues --- 0.12468 0.15570 0.15964 0.16000 0.16008 Eigenvalues --- 0.16045 0.16179 0.16653 0.16804 0.17401 Eigenvalues --- 0.19659 0.20195 0.22480 0.25003 0.27874 Eigenvalues --- 0.29451 0.29869 0.30370 0.32046 0.33831 Eigenvalues --- 0.33972 0.34032 0.34110 0.34164 0.34175 Eigenvalues --- 0.34231 0.34377 0.34434 0.35467 0.36788 Eigenvalues --- 0.39183 0.42445 0.52224 0.61253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.33745721D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08693 -0.05818 -0.05034 0.00936 0.01223 Iteration 1 RMS(Cart)= 0.00037879 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05981 -0.00001 -0.00004 0.00000 -0.00004 2.05976 R2 2.06195 -0.00001 -0.00004 0.00000 -0.00004 2.06190 R3 2.05524 -0.00001 -0.00004 0.00000 -0.00004 2.05521 R4 2.86705 -0.00001 -0.00006 0.00000 -0.00006 2.86699 R5 2.06708 -0.00002 -0.00007 -0.00002 -0.00008 2.06699 R6 2.88052 0.00001 -0.00001 0.00003 0.00002 2.88054 R7 2.69661 -0.00001 0.00001 -0.00001 0.00000 2.69661 R8 2.05977 -0.00001 -0.00005 0.00000 -0.00005 2.05971 R9 2.06432 -0.00001 -0.00004 0.00001 -0.00003 2.06429 R10 2.86732 -0.00001 -0.00005 0.00000 -0.00006 2.86727 R11 2.05906 -0.00001 -0.00003 0.00001 -0.00002 2.05904 R12 2.86024 -0.00002 -0.00006 -0.00003 -0.00009 2.86015 R13 2.76846 0.00000 0.00003 -0.00005 -0.00001 2.76845 R14 2.05744 0.00000 -0.00004 0.00004 -0.00001 2.05743 R15 2.05867 -0.00001 -0.00004 0.00000 -0.00004 2.05863 R16 2.05749 -0.00002 -0.00004 -0.00002 -0.00006 2.05743 R17 2.68884 0.00003 0.00013 0.00004 0.00017 2.68901 R18 1.81905 -0.00005 -0.00010 -0.00003 -0.00013 1.81892 R19 2.45719 -0.00010 0.00000 -0.00016 -0.00015 2.45704 A1 1.90210 0.00000 0.00000 -0.00002 -0.00002 1.90208 A2 1.88197 -0.00001 0.00000 -0.00004 -0.00004 1.88193 A3 1.93228 0.00000 -0.00002 0.00000 -0.00001 1.93227 A4 1.89704 0.00000 0.00001 0.00000 0.00001 1.89705 A5 1.93141 0.00000 0.00000 0.00004 0.00004 1.93145 A6 1.91798 0.00001 0.00000 0.00003 0.00003 1.91801 A7 1.91801 0.00000 0.00002 0.00004 0.00006 1.91807 A8 1.99404 0.00001 0.00001 0.00004 0.00005 1.99409 A9 1.94459 -0.00001 -0.00001 -0.00009 -0.00010 1.94448 A10 1.91319 0.00000 0.00001 0.00007 0.00009 1.91327 A11 1.88905 0.00000 -0.00009 0.00001 -0.00008 1.88898 A12 1.79965 0.00000 0.00004 -0.00007 -0.00003 1.79962 A13 1.90611 0.00000 0.00001 -0.00004 -0.00003 1.90608 A14 1.89745 0.00000 -0.00003 0.00003 0.00000 1.89745 A15 2.00294 0.00001 0.00002 0.00001 0.00002 2.00296 A16 1.87506 0.00000 0.00003 -0.00002 0.00001 1.87507 A17 1.90209 0.00000 -0.00003 0.00003 0.00000 1.90209 A18 1.87603 0.00000 0.00001 -0.00001 0.00000 1.87602 A19 1.93552 -0.00001 -0.00005 0.00005 0.00000 1.93552 A20 1.97518 0.00000 0.00006 -0.00003 0.00003 1.97521 A21 1.93183 0.00002 0.00002 0.00004 0.00006 1.93189 A22 1.92700 0.00001 -0.00004 0.00010 0.00007 1.92707 A23 1.76806 0.00000 -0.00001 0.00002 0.00001 1.76807 A24 1.91547 -0.00002 0.00000 -0.00018 -0.00018 1.91530 A25 1.92592 -0.00001 -0.00006 -0.00002 -0.00008 1.92584 A26 1.91170 0.00000 0.00000 0.00004 0.00004 1.91173 A27 1.93301 0.00000 0.00003 0.00000 0.00003 1.93304 A28 1.89660 0.00000 0.00001 -0.00005 -0.00004 1.89656 A29 1.90160 0.00000 0.00002 0.00001 0.00003 1.90162 A30 1.89436 0.00000 0.00000 0.00002 0.00003 1.89438 A31 1.89302 -0.00004 -0.00005 -0.00015 -0.00020 1.89283 A32 1.76840 -0.00001 -0.00010 -0.00004 -0.00014 1.76826 A33 1.96362 0.00001 0.00006 -0.00005 0.00001 1.96363 D1 -0.92917 0.00000 0.00000 0.00015 0.00015 -0.92902 D2 1.22952 0.00000 0.00004 0.00031 0.00035 1.22987 D3 -3.02286 0.00000 0.00010 0.00018 0.00027 -3.02259 D4 -3.04009 0.00000 0.00000 0.00016 0.00016 -3.03993 D5 -0.88140 0.00000 0.00005 0.00031 0.00036 -0.88104 D6 1.14941 0.00000 0.00010 0.00018 0.00028 1.14969 D7 1.14789 -0.00001 -0.00001 0.00012 0.00011 1.14800 D8 -2.97660 0.00000 0.00004 0.00027 0.00031 -2.97630 D9 -0.94580 0.00000 0.00009 0.00014 0.00023 -0.94557 D10 3.13584 -0.00001 -0.00018 -0.00006 -0.00024 3.13560 D11 1.09489 -0.00001 -0.00020 -0.00003 -0.00024 1.09465 D12 -1.00606 -0.00001 -0.00020 -0.00004 -0.00025 -1.00631 D13 -0.98607 0.00000 -0.00012 0.00007 -0.00005 -0.98612 D14 -3.02702 0.00000 -0.00015 0.00010 -0.00005 -3.02707 D15 1.15521 0.00000 -0.00015 0.00009 -0.00006 1.15516 D16 1.02271 0.00000 -0.00020 0.00008 -0.00012 1.02259 D17 -1.01824 0.00000 -0.00022 0.00011 -0.00012 -1.01836 D18 -3.11919 0.00000 -0.00022 0.00010 -0.00013 -3.11932 D19 1.16199 0.00000 0.00002 0.00014 0.00016 1.16215 D20 -0.94873 0.00000 0.00006 0.00014 0.00020 -0.94852 D21 -2.97478 0.00000 0.00006 0.00009 0.00015 -2.97463 D22 1.00486 0.00000 -0.00010 0.00033 0.00023 1.00509 D23 -3.10173 0.00001 -0.00014 0.00048 0.00034 -3.10139 D24 -0.94323 -0.00001 -0.00008 0.00026 0.00018 -0.94304 D25 -3.13488 0.00000 -0.00010 0.00031 0.00020 -3.13468 D26 -0.95829 0.00001 -0.00014 0.00046 0.00032 -0.95797 D27 1.20022 -0.00001 -0.00008 0.00024 0.00016 1.20038 D28 -1.10788 0.00000 -0.00008 0.00030 0.00022 -1.10766 D29 1.06872 0.00001 -0.00012 0.00045 0.00033 1.06905 D30 -3.05596 -0.00001 -0.00006 0.00023 0.00017 -3.05579 D31 1.02083 0.00000 0.00013 0.00054 0.00067 1.02151 D32 -1.06638 0.00001 0.00016 0.00059 0.00074 -1.06563 D33 3.12795 0.00000 0.00014 0.00054 0.00067 3.12862 D34 -3.08115 0.00000 0.00009 0.00066 0.00075 -3.08040 D35 1.11482 0.00001 0.00011 0.00071 0.00082 1.11565 D36 -0.97403 0.00000 0.00009 0.00066 0.00075 -0.97328 D37 -1.14662 0.00000 0.00006 0.00064 0.00070 -1.14593 D38 3.04935 0.00000 0.00008 0.00069 0.00077 3.05012 D39 0.96049 0.00000 0.00006 0.00064 0.00070 0.96119 D40 -1.05702 0.00000 -0.00007 -0.00004 -0.00011 -1.05713 D41 -3.11063 0.00000 -0.00002 -0.00012 -0.00014 -3.11077 D42 1.13545 0.00000 0.00003 -0.00017 -0.00014 1.13530 D43 1.83398 0.00000 0.00066 0.00068 0.00134 1.83532 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001519 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-4.716223D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0911 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5172 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0938 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5243 -DE/DX = 0.0 ! ! R7 R(5,16) 1.427 -DE/DX = 0.0 ! ! R8 R(7,8) 1.09 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0924 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5173 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0896 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5136 -DE/DX = 0.0 ! ! R13 R(10,19) 1.465 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0888 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0894 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0888 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4229 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9626 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3003 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.9822 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.8291 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.7117 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6924 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6616 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.8923 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.8936 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.2498 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.4167 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.6175 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.2348 -DE/DX = 0.0 ! ! A12 A(7,5,16) 103.1124 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.2118 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.7157 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.7599 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.4328 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.9818 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.4885 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.8969 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.1693 -DE/DX = 0.0 ! ! A21 A(7,10,19) 110.6856 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.4089 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.3024 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.7486 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.3469 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.5321 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.7536 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.6671 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.9534 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.5387 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.4623 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.3218 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.507 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -53.2377 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 70.4461 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -173.1973 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -174.1841 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -50.5004 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 65.8563 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 65.7693 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -170.5469 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -54.1902 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 179.6704 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 62.7325 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -57.6432 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -56.4975 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -173.4354 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 66.1889 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 58.597 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -58.3409 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -178.7166 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 66.5768 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -54.358 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -170.4426 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 57.5744 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -177.7161 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -54.0429 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -179.6154 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -54.9059 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 68.7673 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -63.4766 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 61.2329 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -175.0938 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 58.4895 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -61.099 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 179.2184 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -176.5368 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 63.8747 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -55.8079 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -65.6967 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 174.7148 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 55.0322 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -60.5629 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -178.2261 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 65.0565 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 105.0792 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.659993 -1.098458 1.969434 2 6 0 -1.390704 -1.106580 1.160667 3 1 0 -1.412788 -2.101078 0.712270 4 1 0 -2.366926 -0.896852 1.591776 5 6 0 -1.050066 -0.057220 0.119205 6 1 0 -0.929648 0.918263 0.599245 7 6 0 0.189067 -0.376417 -0.709146 8 1 0 0.353812 0.423519 -1.430964 9 1 0 0.006755 -1.293894 -1.273337 10 6 0 1.457406 -0.581846 0.097937 11 1 0 1.329075 -1.381645 0.826700 12 6 0 2.675150 -0.842138 -0.762441 13 1 0 2.837765 -0.013008 -1.449085 14 1 0 2.523192 -1.751189 -1.343242 15 1 0 3.563201 -0.969840 -0.145605 16 8 0 -2.077641 0.053141 -0.864760 17 8 0 -3.246861 0.569187 -0.239311 18 1 0 -3.248253 1.476564 -0.560656 19 8 0 1.705782 0.566666 0.972847 20 8 0 1.857188 1.674477 0.309078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090004 0.000000 3 H 1.775502 1.091134 0.000000 4 H 1.759799 1.087589 1.770331 0.000000 5 C 2.158629 1.517180 2.158854 2.146524 0.000000 6 H 2.453018 2.151222 3.059840 2.519033 1.093849 7 C 2.901212 2.554411 2.749694 3.478246 1.524304 8 H 3.860948 3.478662 3.753387 4.275833 2.145928 9 H 3.316370 2.812891 2.570852 3.741774 2.141357 10 C 2.872763 3.084879 3.305070 4.117803 2.561855 11 H 2.311369 2.753978 2.836986 3.805363 2.813355 12 C 4.318799 4.505491 4.524483 5.564878 3.907766 13 H 5.009868 5.087893 5.205640 6.092358 4.192460 14 H 4.640317 4.690807 4.454154 5.766929 4.216214 15 H 4.724966 5.125059 5.174565 6.179824 4.710121 16 O 3.371730 2.432939 2.751312 2.649668 1.426982 17 O 3.788335 2.865912 3.376336 2.505281 2.312321 18 H 4.441980 3.617468 4.217677 3.323071 2.765272 19 O 3.059856 3.524664 4.112206 4.371717 2.951718 20 O 4.096602 4.359849 5.011000 5.108834 3.389241 6 7 8 9 10 6 H 0.000000 7 C 2.153974 0.000000 8 H 2.452303 1.089981 0.000000 9 H 3.045826 1.092390 1.759205 0.000000 10 C 2.863506 1.517323 2.136871 2.119385 0.000000 11 H 3.231585 2.160769 3.050705 2.483221 1.089607 12 C 4.236481 2.529891 2.727164 2.754166 1.513573 13 H 4.388203 2.774018 2.522084 3.112262 2.149940 14 H 4.777168 2.782125 3.072989 2.558605 2.140154 15 H 4.930054 3.471961 3.727436 3.745010 2.155046 16 O 2.051740 2.312293 2.523832 2.515183 3.718407 17 O 2.488877 3.594512 3.795537 3.889255 4.854766 18 H 2.651980 3.907782 3.852429 4.333409 5.178227 19 O 2.684901 2.453350 2.761634 3.375458 1.465005 20 O 2.902156 2.832944 2.617783 3.839189 2.301174 11 12 13 14 15 11 H 0.000000 12 C 2.151362 0.000000 13 H 3.054260 1.088751 0.000000 14 H 2.504222 1.089402 1.769585 0.000000 15 H 2.471089 1.088774 1.772242 1.768181 0.000000 16 O 4.065140 4.837460 4.950457 4.965100 5.777783 17 O 5.087369 6.110297 6.230986 6.316354 6.982431 18 H 5.571898 6.364260 6.328329 6.658860 7.249350 19 O 1.989770 2.436314 2.735537 3.377111 2.657403 20 O 3.144315 2.854920 2.626838 3.861207 3.179564 16 17 18 19 20 16 O 0.000000 17 O 1.422873 0.000000 18 H 1.867872 0.962599 0.000000 19 O 4.237310 5.098824 5.265170 0.000000 20 O 4.414692 5.251068 5.182773 1.300291 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 -0.611399 -0.861804 2.079412 2 6 0 -1.353665 -0.962494 1.287571 3 1 0 -1.374011 -1.999897 0.949999 4 1 0 -2.325238 -0.713734 1.708300 5 6 0 -1.036859 -0.030083 0.133414 6 1 0 -0.917576 0.992505 0.502995 7 6 0 0.192737 -0.429014 -0.674330 8 1 0 0.340373 0.288960 -1.481036 9 1 0 0.009869 -1.403484 -1.132895 10 6 0 1.474299 -0.537212 0.130754 11 1 0 1.363172 -1.254054 0.943791 12 6 0 2.681557 -0.881203 -0.714882 13 1 0 2.827332 -0.130406 -1.489757 14 1 0 2.528728 -1.848897 -1.191336 15 1 0 3.579483 -0.935308 -0.101505 16 8 0 -2.079467 -0.033979 -0.840871 17 8 0 -3.243732 0.539084 -0.257215 18 1 0 -3.257294 1.406209 -0.674957 19 8 0 1.725813 0.701077 0.872118 20 8 0 1.858404 1.731312 0.089947 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8782812 0.8281057 0.7899386 ********************************************************************** 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 -- -19.37585 -19.32522 -19.31484 -19.31244 -10.36517 Alpha occ. eigenvalues -- -10.34826 -10.30161 -10.29411 -10.27892 -1.31114 Alpha occ. eigenvalues -- -1.23948 -1.02575 -0.99405 -0.89357 -0.85479 Alpha occ. eigenvalues -- -0.80469 -0.72284 -0.68454 -0.63249 -0.62342 Alpha occ. eigenvalues -- -0.60592 -0.59104 -0.58111 -0.56317 -0.52656 Alpha occ. eigenvalues -- -0.51105 -0.49554 -0.49471 -0.48594 -0.47607 Alpha occ. eigenvalues -- -0.45424 -0.44121 -0.42497 -0.39030 -0.37062 Alpha occ. eigenvalues -- -0.36795 -0.36128 Alpha virt. eigenvalues -- 0.02852 0.03400 0.03690 0.04288 0.05234 Alpha virt. eigenvalues -- 0.05627 0.05903 0.06504 0.06804 0.07739 Alpha virt. eigenvalues -- 0.08154 0.10206 0.10530 0.10984 0.11085 Alpha virt. eigenvalues -- 0.11346 0.11664 0.12333 0.12585 0.13029 Alpha virt. eigenvalues -- 0.13861 0.14311 0.14725 0.14993 0.15206 Alpha virt. eigenvalues -- 0.15612 0.15956 0.17051 0.17317 0.17554 Alpha virt. eigenvalues -- 0.17718 0.18865 0.19316 0.19992 0.20353 Alpha virt. eigenvalues -- 0.20880 0.21651 0.22141 0.22620 0.23321 Alpha virt. eigenvalues -- 0.23733 0.24050 0.24603 0.25207 0.25327 Alpha virt. eigenvalues -- 0.25823 0.26561 0.26830 0.27503 0.28050 Alpha virt. eigenvalues -- 0.28679 0.29452 0.29650 0.30273 0.30466 Alpha virt. eigenvalues -- 0.30849 0.31311 0.31960 0.32017 0.32870 Alpha virt. eigenvalues -- 0.33497 0.34030 0.34589 0.34796 0.35178 Alpha virt. eigenvalues -- 0.35834 0.35858 0.36901 0.37328 0.37758 Alpha virt. eigenvalues -- 0.38087 0.38660 0.39559 0.39914 0.40251 Alpha virt. eigenvalues -- 0.40420 0.41423 0.41597 0.41818 0.42499 Alpha virt. eigenvalues -- 0.43088 0.43368 0.44075 0.44211 0.45046 Alpha virt. eigenvalues -- 0.45483 0.45676 0.45733 0.46237 0.47047 Alpha virt. eigenvalues -- 0.47481 0.48336 0.48593 0.49300 0.49474 Alpha virt. eigenvalues -- 0.50178 0.50593 0.51530 0.52246 0.52498 Alpha virt. eigenvalues -- 0.52820 0.53674 0.54247 0.54662 0.55480 Alpha virt. eigenvalues -- 0.56173 0.56843 0.57669 0.58040 0.58652 Alpha virt. eigenvalues -- 0.58958 0.60311 0.60510 0.61277 0.61946 Alpha virt. eigenvalues -- 0.62434 0.62862 0.63609 0.64506 0.64789 Alpha virt. eigenvalues -- 0.65576 0.66401 0.67272 0.68023 0.69237 Alpha virt. eigenvalues -- 0.69923 0.71231 0.71627 0.72553 0.73326 Alpha virt. eigenvalues -- 0.73962 0.74725 0.75885 0.76224 0.76969 Alpha virt. eigenvalues -- 0.77483 0.77923 0.78315 0.78878 0.79358 Alpha virt. eigenvalues -- 0.80212 0.81024 0.81480 0.82682 0.82879 Alpha virt. eigenvalues -- 0.83103 0.84684 0.85249 0.85424 0.86324 Alpha virt. eigenvalues -- 0.87063 0.87436 0.87705 0.87921 0.89134 Alpha virt. eigenvalues -- 0.89498 0.90026 0.90443 0.91033 0.91437 Alpha virt. eigenvalues -- 0.92536 0.92908 0.93632 0.93874 0.94496 Alpha virt. eigenvalues -- 0.94747 0.95850 0.97185 0.97360 0.97959 Alpha virt. eigenvalues -- 0.98764 0.99033 0.99870 1.00318 1.01336 Alpha virt. eigenvalues -- 1.02314 1.03025 1.03254 1.03927 1.04436 Alpha virt. eigenvalues -- 1.05359 1.05854 1.06009 1.06727 1.07729 Alpha virt. eigenvalues -- 1.08328 1.08850 1.09511 1.10899 1.11344 Alpha virt. eigenvalues -- 1.12010 1.12266 1.12941 1.14198 1.15007 Alpha virt. eigenvalues -- 1.15531 1.15845 1.16389 1.17259 1.17768 Alpha virt. eigenvalues -- 1.18136 1.18780 1.19229 1.20980 1.21274 Alpha virt. eigenvalues -- 1.21924 1.22880 1.23905 1.24851 1.26062 Alpha virt. eigenvalues -- 1.26705 1.27992 1.28543 1.29670 1.29964 Alpha virt. eigenvalues -- 1.30890 1.31824 1.32747 1.33053 1.33814 Alpha virt. eigenvalues -- 1.34464 1.35332 1.36495 1.36940 1.38357 Alpha virt. eigenvalues -- 1.38844 1.40081 1.40976 1.41572 1.41801 Alpha virt. eigenvalues -- 1.42520 1.43562 1.45597 1.45950 1.46104 Alpha virt. eigenvalues -- 1.46328 1.47398 1.48128 1.49090 1.50018 Alpha virt. eigenvalues -- 1.51000 1.52017 1.52254 1.53554 1.54565 Alpha virt. eigenvalues -- 1.54817 1.56243 1.56910 1.57254 1.58040 Alpha virt. eigenvalues -- 1.58538 1.59227 1.60840 1.61250 1.61465 Alpha virt. eigenvalues -- 1.62490 1.62716 1.63306 1.64607 1.65276 Alpha virt. eigenvalues -- 1.65394 1.66577 1.67085 1.68271 1.69004 Alpha virt. eigenvalues -- 1.69513 1.69868 1.71468 1.72297 1.72513 Alpha virt. eigenvalues -- 1.73272 1.74513 1.75794 1.76125 1.76741 Alpha virt. eigenvalues -- 1.77372 1.78068 1.79102 1.80923 1.81860 Alpha virt. eigenvalues -- 1.82153 1.82795 1.83704 1.84494 1.84839 Alpha virt. eigenvalues -- 1.86474 1.87229 1.88426 1.88964 1.89300 Alpha virt. eigenvalues -- 1.89786 1.91742 1.92109 1.92534 1.94618 Alpha virt. eigenvalues -- 1.95419 1.96633 1.97167 1.98407 1.99352 Alpha virt. eigenvalues -- 2.00301 2.02074 2.02692 2.03822 2.05515 Alpha virt. eigenvalues -- 2.06940 2.07767 2.08724 2.09519 2.10746 Alpha virt. eigenvalues -- 2.11759 2.12370 2.12792 2.13622 2.14388 Alpha virt. eigenvalues -- 2.15953 2.17002 2.18175 2.18563 2.19844 Alpha virt. eigenvalues -- 2.20105 2.21291 2.21806 2.23244 2.24751 Alpha virt. eigenvalues -- 2.25970 2.27325 2.28179 2.28993 2.31250 Alpha virt. eigenvalues -- 2.32039 2.33011 2.33571 2.34180 2.36062 Alpha virt. eigenvalues -- 2.36925 2.37925 2.38854 2.39892 2.40805 Alpha virt. eigenvalues -- 2.42008 2.44293 2.45643 2.47849 2.49125 Alpha virt. eigenvalues -- 2.50884 2.51247 2.52501 2.53614 2.56631 Alpha virt. eigenvalues -- 2.57453 2.58406 2.61084 2.61547 2.64030 Alpha virt. eigenvalues -- 2.64618 2.67494 2.69471 2.69822 2.71684 Alpha virt. eigenvalues -- 2.73904 2.74878 2.76448 2.77354 2.79517 Alpha virt. eigenvalues -- 2.80649 2.82266 2.86430 2.87697 2.90041 Alpha virt. eigenvalues -- 2.92938 2.94778 2.95438 2.97633 2.99204 Alpha virt. eigenvalues -- 3.01272 3.02881 3.03962 3.08155 3.09991 Alpha virt. eigenvalues -- 3.11818 3.14310 3.15189 3.16392 3.20815 Alpha virt. eigenvalues -- 3.21358 3.22715 3.25880 3.27141 3.27814 Alpha virt. eigenvalues -- 3.29344 3.29962 3.31481 3.32640 3.35112 Alpha virt. eigenvalues -- 3.36359 3.37638 3.40475 3.41273 3.42755 Alpha virt. eigenvalues -- 3.44907 3.46307 3.46566 3.47545 3.49606 Alpha virt. eigenvalues -- 3.50457 3.51005 3.52070 3.54013 3.54777 Alpha virt. eigenvalues -- 3.56295 3.57263 3.58648 3.61185 3.61846 Alpha virt. eigenvalues -- 3.62922 3.64193 3.65653 3.66880 3.68792 Alpha virt. eigenvalues -- 3.70010 3.70781 3.71491 3.72637 3.73210 Alpha virt. eigenvalues -- 3.73687 3.75038 3.75817 3.77584 3.78581 Alpha virt. eigenvalues -- 3.79970 3.81966 3.84368 3.84659 3.85913 Alpha virt. eigenvalues -- 3.87012 3.89197 3.91424 3.92609 3.93084 Alpha virt. eigenvalues -- 3.94701 3.95277 3.96965 3.97538 3.99931 Alpha virt. eigenvalues -- 4.01416 4.02316 4.04118 4.05156 4.06145 Alpha virt. eigenvalues -- 4.06848 4.08593 4.09575 4.11060 4.11218 Alpha virt. eigenvalues -- 4.12662 4.14121 4.15645 4.16773 4.17918 Alpha virt. eigenvalues -- 4.19816 4.22106 4.23807 4.24872 4.25395 Alpha virt. eigenvalues -- 4.27789 4.31015 4.32417 4.34697 4.35392 Alpha virt. eigenvalues -- 4.37118 4.37842 4.39925 4.40473 4.41859 Alpha virt. eigenvalues -- 4.42500 4.46004 4.46949 4.50411 4.51656 Alpha virt. eigenvalues -- 4.52064 4.53015 4.55287 4.56060 4.57479 Alpha virt. eigenvalues -- 4.58860 4.60501 4.60661 4.62125 4.63183 Alpha virt. eigenvalues -- 4.65325 4.65645 4.68177 4.69076 4.72261 Alpha virt. eigenvalues -- 4.72707 4.74386 4.76463 4.78143 4.80817 Alpha virt. eigenvalues -- 4.81602 4.83940 4.85004 4.85934 4.88871 Alpha virt. eigenvalues -- 4.92401 4.93718 4.95889 4.96579 4.98333 Alpha virt. eigenvalues -- 4.99526 5.00778 5.01184 5.04718 5.05149 Alpha virt. eigenvalues -- 5.06859 5.08589 5.10355 5.12547 5.13884 Alpha virt. eigenvalues -- 5.15352 5.15879 5.17238 5.17540 5.18812 Alpha virt. eigenvalues -- 5.20061 5.23182 5.24839 5.25792 5.27205 Alpha virt. eigenvalues -- 5.28093 5.30681 5.32662 5.33404 5.34638 Alpha virt. eigenvalues -- 5.36569 5.38244 5.43007 5.43085 5.46674 Alpha virt. eigenvalues -- 5.52127 5.53823 5.55269 5.56750 5.59367 Alpha virt. eigenvalues -- 5.62153 5.63869 5.67226 5.67815 5.68863 Alpha virt. eigenvalues -- 5.74521 5.81876 5.82576 5.86307 5.88392 Alpha virt. eigenvalues -- 5.90378 5.91555 5.93250 5.96018 5.99600 Alpha virt. eigenvalues -- 6.00790 6.02567 6.05037 6.08187 6.11972 Alpha virt. eigenvalues -- 6.13715 6.20347 6.26652 6.27767 6.29070 Alpha virt. eigenvalues -- 6.30391 6.32459 6.36293 6.38613 6.42579 Alpha virt. eigenvalues -- 6.44815 6.46297 6.50040 6.53166 6.55448 Alpha virt. eigenvalues -- 6.57956 6.59530 6.61785 6.64006 6.65200 Alpha virt. eigenvalues -- 6.65955 6.68693 6.71257 6.73196 6.76593 Alpha virt. eigenvalues -- 6.79499 6.81513 6.83330 6.89582 6.91849 Alpha virt. eigenvalues -- 6.93389 6.95721 6.97544 6.99602 7.02633 Alpha virt. eigenvalues -- 7.04430 7.07838 7.10981 7.15385 7.17639 Alpha virt. eigenvalues -- 7.18930 7.24835 7.27368 7.29003 7.34283 Alpha virt. eigenvalues -- 7.41192 7.46919 7.48654 7.63574 7.73870 Alpha virt. eigenvalues -- 7.78320 7.82082 7.96602 8.23466 8.29508 Alpha virt. eigenvalues -- 8.36794 13.48363 14.80077 15.42060 15.49698 Alpha virt. eigenvalues -- 17.35667 17.57240 17.66774 18.22892 19.24320 Beta occ. eigenvalues -- -19.36692 -19.31484 -19.31244 -19.30844 -10.36551 Beta occ. eigenvalues -- -10.34828 -10.30140 -10.29388 -10.27892 -1.28266 Beta occ. eigenvalues -- -1.23947 -1.02533 -0.96892 -0.88113 -0.85075 Beta occ. eigenvalues -- -0.80399 -0.71840 -0.67777 -0.62874 -0.61830 Beta occ. eigenvalues -- -0.59248 -0.58212 -0.55838 -0.54437 -0.52154 Beta occ. eigenvalues -- -0.50865 -0.49311 -0.48517 -0.48435 -0.46041 Beta occ. eigenvalues -- -0.44711 -0.43966 -0.42125 -0.39013 -0.36130 Beta occ. eigenvalues -- -0.35155 Beta virt. eigenvalues -- -0.03525 0.02862 0.03426 0.03705 0.04301 Beta virt. eigenvalues -- 0.05264 0.05633 0.05918 0.06544 0.06810 Beta virt. eigenvalues -- 0.07795 0.08173 0.10227 0.10571 0.11011 Beta virt. eigenvalues -- 0.11134 0.11370 0.11710 0.12343 0.12620 Beta virt. eigenvalues -- 0.13062 0.13936 0.14348 0.14803 0.15064 Beta virt. eigenvalues -- 0.15347 0.15665 0.15989 0.17052 0.17528 Beta virt. eigenvalues -- 0.17628 0.17736 0.18958 0.19429 0.20097 Beta virt. eigenvalues -- 0.20382 0.20933 0.21725 0.22160 0.22670 Beta virt. eigenvalues -- 0.23410 0.24149 0.24408 0.24672 0.25225 Beta virt. eigenvalues -- 0.25406 0.25903 0.26616 0.26936 0.27924 Beta virt. eigenvalues -- 0.28322 0.28845 0.29516 0.29691 0.30391 Beta virt. eigenvalues -- 0.30502 0.30881 0.31339 0.31999 0.32126 Beta virt. eigenvalues -- 0.32872 0.33564 0.34056 0.34592 0.34786 Beta virt. eigenvalues -- 0.35192 0.35838 0.35914 0.36911 0.37327 Beta virt. eigenvalues -- 0.37817 0.38180 0.38742 0.39596 0.39953 Beta virt. eigenvalues -- 0.40253 0.40431 0.41472 0.41648 0.41869 Beta virt. eigenvalues -- 0.42514 0.43109 0.43397 0.44130 0.44239 Beta virt. eigenvalues -- 0.45082 0.45462 0.45687 0.45768 0.46276 Beta virt. eigenvalues -- 0.47086 0.47495 0.48363 0.48666 0.49330 Beta virt. eigenvalues -- 0.49502 0.50178 0.50629 0.51547 0.52254 Beta virt. eigenvalues -- 0.52517 0.52869 0.53718 0.54255 0.54705 Beta virt. eigenvalues -- 0.55532 0.56178 0.56916 0.57742 0.58054 Beta virt. eigenvalues -- 0.58698 0.59024 0.60338 0.60521 0.61305 Beta virt. eigenvalues -- 0.61988 0.62460 0.62907 0.63632 0.64544 Beta virt. eigenvalues -- 0.64925 0.65647 0.66444 0.67384 0.68059 Beta virt. eigenvalues -- 0.69288 0.70070 0.71286 0.71635 0.72570 Beta virt. eigenvalues -- 0.73405 0.73991 0.74757 0.75963 0.76266 Beta virt. eigenvalues -- 0.77039 0.77534 0.78022 0.78383 0.79031 Beta virt. eigenvalues -- 0.79579 0.80273 0.81064 0.81594 0.82807 Beta virt. eigenvalues -- 0.82910 0.83336 0.84777 0.85383 0.85437 Beta virt. eigenvalues -- 0.86411 0.87151 0.87500 0.87787 0.87927 Beta virt. eigenvalues -- 0.89220 0.89619 0.90056 0.90511 0.91076 Beta virt. eigenvalues -- 0.91468 0.92608 0.92924 0.93752 0.93969 Beta virt. eigenvalues -- 0.94547 0.94857 0.95869 0.97363 0.97463 Beta virt. eigenvalues -- 0.98094 0.98832 0.99170 0.99962 1.00393 Beta virt. eigenvalues -- 1.01380 1.02342 1.03063 1.03283 1.03978 Beta virt. eigenvalues -- 1.04475 1.05517 1.05893 1.06077 1.06820 Beta virt. eigenvalues -- 1.07759 1.08367 1.08886 1.09524 1.10999 Beta virt. eigenvalues -- 1.11402 1.12037 1.12311 1.13016 1.14236 Beta virt. eigenvalues -- 1.15070 1.15576 1.15931 1.16425 1.17297 Beta virt. eigenvalues -- 1.17806 1.18158 1.18823 1.19290 1.20997 Beta virt. eigenvalues -- 1.21330 1.22086 1.22882 1.23924 1.24937 Beta virt. eigenvalues -- 1.26107 1.26766 1.28024 1.28610 1.29786 Beta virt. eigenvalues -- 1.29993 1.30963 1.31919 1.32793 1.33143 Beta virt. eigenvalues -- 1.33862 1.34505 1.35449 1.36548 1.37035 Beta virt. eigenvalues -- 1.38399 1.39021 1.40204 1.41006 1.41655 Beta virt. eigenvalues -- 1.41979 1.42660 1.43627 1.45680 1.45999 Beta virt. eigenvalues -- 1.46147 1.46409 1.47439 1.48236 1.49148 Beta virt. eigenvalues -- 1.50192 1.51123 1.52110 1.52326 1.53580 Beta virt. eigenvalues -- 1.54677 1.54904 1.56267 1.56948 1.57298 Beta virt. eigenvalues -- 1.58094 1.58572 1.59293 1.60952 1.61374 Beta virt. eigenvalues -- 1.61522 1.62548 1.62738 1.63348 1.64657 Beta virt. eigenvalues -- 1.65307 1.65485 1.66631 1.67138 1.68380 Beta virt. eigenvalues -- 1.69106 1.69575 1.69984 1.71502 1.72368 Beta virt. eigenvalues -- 1.72609 1.73488 1.74527 1.75861 1.76240 Beta virt. eigenvalues -- 1.76827 1.77420 1.78130 1.79172 1.80990 Beta virt. eigenvalues -- 1.81921 1.82236 1.82887 1.83794 1.84573 Beta virt. eigenvalues -- 1.84890 1.86592 1.87337 1.88580 1.89009 Beta virt. eigenvalues -- 1.89376 1.89888 1.91832 1.92223 1.92722 Beta virt. eigenvalues -- 1.94791 1.95705 1.96748 1.97292 1.98695 Beta virt. eigenvalues -- 1.99427 2.00526 2.02148 2.02789 2.03877 Beta virt. eigenvalues -- 2.05702 2.07027 2.07871 2.08951 2.09687 Beta virt. eigenvalues -- 2.10893 2.12055 2.12578 2.13127 2.14052 Beta virt. eigenvalues -- 2.14702 2.16107 2.17388 2.18449 2.18818 Beta virt. eigenvalues -- 2.19917 2.20350 2.21648 2.21961 2.23364 Beta virt. eigenvalues -- 2.25173 2.26768 2.27555 2.28794 2.29209 Beta virt. eigenvalues -- 2.31584 2.32468 2.33306 2.34020 2.34882 Beta virt. eigenvalues -- 2.36441 2.37125 2.38373 2.38991 2.40218 Beta virt. eigenvalues -- 2.40955 2.42123 2.44608 2.45888 2.47948 Beta virt. eigenvalues -- 2.49328 2.51143 2.51380 2.52843 2.53918 Beta virt. eigenvalues -- 2.57000 2.57703 2.58669 2.61185 2.61953 Beta virt. eigenvalues -- 2.64192 2.64863 2.67733 2.69612 2.70111 Beta virt. eigenvalues -- 2.71974 2.74317 2.75061 2.76745 2.77482 Beta virt. eigenvalues -- 2.79896 2.80724 2.82353 2.86612 2.87801 Beta virt. eigenvalues -- 2.90350 2.93273 2.95029 2.95749 2.97747 Beta virt. eigenvalues -- 2.99706 3.01492 3.03085 3.04264 3.08238 Beta virt. eigenvalues -- 3.10285 3.11943 3.14671 3.15352 3.16509 Beta virt. eigenvalues -- 3.20843 3.21676 3.23216 3.25936 3.27422 Beta virt. eigenvalues -- 3.28134 3.29638 3.30143 3.31639 3.32767 Beta virt. eigenvalues -- 3.35157 3.36952 3.37724 3.40554 3.41388 Beta virt. eigenvalues -- 3.42852 3.45019 3.46359 3.46792 3.47625 Beta virt. eigenvalues -- 3.49667 3.50568 3.51040 3.52145 3.54076 Beta virt. eigenvalues -- 3.54867 3.56440 3.57404 3.58880 3.61259 Beta virt. eigenvalues -- 3.61926 3.63026 3.64440 3.65678 3.67030 Beta virt. eigenvalues -- 3.68870 3.70038 3.70870 3.71535 3.72687 Beta virt. eigenvalues -- 3.73314 3.73725 3.75059 3.75911 3.77614 Beta virt. eigenvalues -- 3.78610 3.79999 3.82020 3.84420 3.84701 Beta virt. eigenvalues -- 3.86001 3.87064 3.89230 3.91450 3.92653 Beta virt. eigenvalues -- 3.93156 3.94781 3.95332 3.97006 3.97627 Beta virt. eigenvalues -- 3.99967 4.01491 4.02363 4.04146 4.05271 Beta virt. eigenvalues -- 4.06244 4.06894 4.08647 4.09627 4.11136 Beta virt. eigenvalues -- 4.11253 4.12703 4.14189 4.15725 4.16813 Beta virt. eigenvalues -- 4.17987 4.20004 4.22209 4.23866 4.24905 Beta virt. eigenvalues -- 4.25414 4.27919 4.31076 4.32483 4.34737 Beta virt. eigenvalues -- 4.35670 4.37373 4.38337 4.40076 4.41231 Beta virt. eigenvalues -- 4.42041 4.42842 4.46220 4.47125 4.50611 Beta virt. eigenvalues -- 4.51715 4.52123 4.53362 4.55383 4.56190 Beta virt. eigenvalues -- 4.58420 4.59071 4.60695 4.60875 4.62650 Beta virt. eigenvalues -- 4.63218 4.65494 4.66386 4.68321 4.69701 Beta virt. eigenvalues -- 4.72326 4.73011 4.74670 4.76522 4.78340 Beta virt. eigenvalues -- 4.81039 4.81806 4.84196 4.85184 4.86206 Beta virt. eigenvalues -- 4.89602 4.92465 4.93760 4.95991 4.96638 Beta virt. eigenvalues -- 4.98439 4.99689 5.00899 5.01348 5.04804 Beta virt. eigenvalues -- 5.05181 5.06885 5.08649 5.10406 5.12659 Beta virt. eigenvalues -- 5.13908 5.15479 5.15980 5.17273 5.17600 Beta virt. eigenvalues -- 5.18897 5.20180 5.23238 5.24942 5.25818 Beta virt. eigenvalues -- 5.27239 5.28126 5.30728 5.32791 5.33474 Beta virt. eigenvalues -- 5.34696 5.36698 5.38261 5.43043 5.43129 Beta virt. eigenvalues -- 5.46745 5.52177 5.53865 5.55352 5.56815 Beta virt. eigenvalues -- 5.59411 5.62227 5.64039 5.67363 5.67865 Beta virt. eigenvalues -- 5.69233 5.74922 5.81959 5.82717 5.86491 Beta virt. eigenvalues -- 5.88549 5.90511 5.91679 5.94006 5.96201 Beta virt. eigenvalues -- 6.00922 6.01390 6.02817 6.06213 6.08603 Beta virt. eigenvalues -- 6.12069 6.13729 6.21278 6.28443 6.29405 Beta virt. eigenvalues -- 6.30693 6.31519 6.33697 6.38134 6.39608 Beta virt. eigenvalues -- 6.42659 6.45221 6.46592 6.50734 6.53915 Beta virt. eigenvalues -- 6.57746 6.58029 6.60747 6.62448 6.65186 Beta virt. eigenvalues -- 6.65516 6.66730 6.69892 6.72503 6.74466 Beta virt. eigenvalues -- 6.76708 6.79890 6.87188 6.88016 6.89732 Beta virt. eigenvalues -- 6.93208 6.93614 6.95788 6.99399 7.01528 Beta virt. eigenvalues -- 7.03954 7.05166 7.08171 7.11318 7.18804 Beta virt. eigenvalues -- 7.19171 7.20058 7.25941 7.27543 7.31564 Beta virt. eigenvalues -- 7.34642 7.42425 7.47419 7.51287 7.63603 Beta virt. eigenvalues -- 7.73956 7.79240 7.82157 7.97948 8.23493 Beta virt. eigenvalues -- 8.30534 8.36799 13.51188 14.80082 15.43086 Beta virt. eigenvalues -- 15.50015 17.35665 17.57235 17.66798 18.22912 Beta virt. eigenvalues -- 19.24367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.436698 0.333261 -0.020268 -0.057715 0.051661 0.013756 2 C 0.333261 6.099378 0.364633 0.482918 -0.236136 -0.144304 3 H -0.020268 0.364633 0.385458 0.000988 -0.012631 -0.001661 4 H -0.057715 0.482918 0.000988 0.499717 -0.102509 -0.070771 5 C 0.051661 -0.236136 -0.012631 -0.102509 6.045024 0.349302 6 H 0.013756 -0.144304 -0.001661 -0.070771 0.349302 0.746633 7 C 0.011014 0.114774 0.016513 0.016821 -0.149527 -0.094499 8 H 0.009834 0.050176 0.002487 0.005858 -0.224610 -0.068553 9 H 0.009214 -0.066696 -0.029403 -0.010348 -0.068270 0.045652 10 C -0.010617 -0.020611 -0.012446 0.000354 0.003765 -0.007672 11 H -0.048756 -0.006851 0.002983 0.007814 0.032980 -0.016233 12 C -0.004764 -0.008007 0.007457 -0.002497 0.033899 0.007122 13 H -0.001029 -0.003233 -0.000039 -0.000360 0.020960 0.001584 14 H 0.000050 0.001960 0.001477 -0.000115 0.002266 -0.000199 15 H -0.000015 -0.000452 -0.000051 0.000028 0.000618 0.000267 16 O -0.011573 0.069526 0.010501 0.036063 -0.131264 -0.015830 17 O 0.007376 0.056697 0.002549 -0.041907 -0.122944 0.008694 18 H -0.002139 -0.008339 0.000529 0.000478 0.005870 0.031648 19 O 0.010588 0.011480 -0.001014 0.001034 -0.035610 -0.002189 20 O 0.002934 0.000079 -0.000237 -0.000607 0.014076 0.003142 7 8 9 10 11 12 1 H 0.011014 0.009834 0.009214 -0.010617 -0.048756 -0.004764 2 C 0.114774 0.050176 -0.066696 -0.020611 -0.006851 -0.008007 3 H 0.016513 0.002487 -0.029403 -0.012446 0.002983 0.007457 4 H 0.016821 0.005858 -0.010348 0.000354 0.007814 -0.002497 5 C -0.149527 -0.224610 -0.068270 0.003765 0.032980 0.033899 6 H -0.094499 -0.068553 0.045652 -0.007672 -0.016233 0.007122 7 C 5.949567 0.492976 0.266903 -0.211700 -0.129244 0.129096 8 H 0.492976 0.696084 -0.126386 0.036907 -0.009668 -0.065697 9 H 0.266903 -0.126386 0.696163 -0.036875 -0.007712 -0.031242 10 C -0.211700 0.036907 -0.036875 6.127109 0.312875 -0.491125 11 H -0.129244 -0.009668 -0.007712 0.312875 0.612212 -0.098650 12 C 0.129096 -0.065697 -0.031242 -0.491125 -0.098650 6.440423 13 H -0.035357 -0.033828 0.000422 -0.056682 0.009199 0.407309 14 H 0.005329 -0.002346 -0.010559 -0.030782 -0.008732 0.423303 15 H 0.010824 0.000951 0.003405 -0.018667 -0.014747 0.423862 16 O -0.044819 0.012579 0.002329 0.001170 0.001529 -0.006816 17 O -0.023340 0.000687 -0.009293 0.006645 0.000637 0.000094 18 H -0.007718 -0.003226 -0.000241 0.001012 0.000383 0.000271 19 O 0.028943 -0.003561 0.003854 -0.229781 0.048048 0.042935 20 O -0.044904 -0.013352 0.017213 -0.071327 -0.013076 0.021516 13 14 15 16 17 18 1 H -0.001029 0.000050 -0.000015 -0.011573 0.007376 -0.002139 2 C -0.003233 0.001960 -0.000452 0.069526 0.056697 -0.008339 3 H -0.000039 0.001477 -0.000051 0.010501 0.002549 0.000529 4 H -0.000360 -0.000115 0.000028 0.036063 -0.041907 0.000478 5 C 0.020960 0.002266 0.000618 -0.131264 -0.122944 0.005870 6 H 0.001584 -0.000199 0.000267 -0.015830 0.008694 0.031648 7 C -0.035357 0.005329 0.010824 -0.044819 -0.023340 -0.007718 8 H -0.033828 -0.002346 0.000951 0.012579 0.000687 -0.003226 9 H 0.000422 -0.010559 0.003405 0.002329 -0.009293 -0.000241 10 C -0.056682 -0.030782 -0.018667 0.001170 0.006645 0.001012 11 H 0.009199 -0.008732 -0.014747 0.001529 0.000637 0.000383 12 C 0.407309 0.423303 0.423862 -0.006816 0.000094 0.000271 13 H 0.408341 0.001407 -0.017728 -0.000647 0.000042 0.000100 14 H 0.001407 0.355217 -0.005578 -0.000170 -0.000016 0.000043 15 H -0.017728 -0.005578 0.393967 -0.000251 0.000000 -0.000030 16 O -0.000647 -0.000170 -0.000251 8.720616 -0.166590 0.018886 17 O 0.000042 -0.000016 0.000000 -0.166590 8.409016 0.186979 18 H 0.000100 0.000043 -0.000030 0.018886 0.186979 0.610388 19 O 0.013417 -0.003687 -0.019920 0.004434 -0.000317 0.000002 20 O 0.019103 -0.001437 0.001811 -0.000466 -0.000330 0.000225 19 20 1 H 0.010588 0.002934 2 C 0.011480 0.000079 3 H -0.001014 -0.000237 4 H 0.001034 -0.000607 5 C -0.035610 0.014076 6 H -0.002189 0.003142 7 C 0.028943 -0.044904 8 H -0.003561 -0.013352 9 H 0.003854 0.017213 10 C -0.229781 -0.071327 11 H 0.048048 -0.013076 12 C 0.042935 0.021516 13 H 0.013417 0.019103 14 H -0.003687 -0.001437 15 H -0.019920 0.001811 16 O 0.004434 -0.000466 17 O -0.000317 -0.000330 18 H 0.000002 0.000225 19 O 8.694562 -0.291144 20 O -0.291144 8.749231 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001495 -0.003321 0.001179 -0.000861 0.004667 0.001574 2 C -0.003321 -0.002041 0.001387 0.001099 0.011516 0.000988 3 H 0.001179 0.001387 0.000446 -0.000236 -0.001170 -0.000330 4 H -0.000861 0.001099 -0.000236 0.002343 -0.000064 -0.001378 5 C 0.004667 0.011516 -0.001170 -0.000064 -0.004639 -0.011096 6 H 0.001574 0.000988 -0.000330 -0.001378 -0.011096 -0.003024 7 C -0.001398 -0.008559 0.000826 -0.001650 0.014378 0.007028 8 H -0.000712 0.000142 0.000953 0.000216 0.015734 -0.001825 9 H 0.000967 -0.007586 -0.003436 -0.001438 -0.014410 0.006315 10 C 0.000144 0.000420 -0.000123 0.000533 -0.001970 -0.001609 11 H 0.000057 0.003300 -0.000869 0.000587 -0.006770 -0.001020 12 C 0.001483 0.004323 0.000230 0.000100 -0.007723 -0.000895 13 H 0.000143 0.000370 -0.000070 0.000002 -0.001097 -0.000084 14 H -0.000102 0.000190 0.000198 0.000010 -0.000979 -0.000051 15 H 0.000109 -0.000185 -0.000077 -0.000009 0.001496 0.000021 16 O -0.000693 0.000415 0.000397 0.000780 0.003433 -0.000089 17 O -0.000056 -0.000128 0.000071 0.000036 0.001189 -0.000239 18 H 0.000018 0.000047 -0.000003 -0.000028 -0.000093 0.000004 19 O -0.001246 0.002140 0.000897 0.000534 -0.001198 -0.002574 20 O -0.000527 -0.003414 -0.000238 -0.000331 0.005851 0.004803 7 8 9 10 11 12 1 H -0.001398 -0.000712 0.000967 0.000144 0.000057 0.001483 2 C -0.008559 0.000142 -0.007586 0.000420 0.003300 0.004323 3 H 0.000826 0.000953 -0.003436 -0.000123 -0.000869 0.000230 4 H -0.001650 0.000216 -0.001438 0.000533 0.000587 0.000100 5 C 0.014378 0.015734 -0.014410 -0.001970 -0.006770 -0.007723 6 H 0.007028 -0.001825 0.006315 -0.001609 -0.001020 -0.000895 7 C 0.009182 -0.006363 -0.017651 0.008190 0.002197 0.013223 8 H -0.006363 0.011075 -0.034441 -0.007114 0.002182 0.013144 9 H -0.017651 -0.034441 0.102755 -0.000728 -0.006418 -0.009910 10 C 0.008190 -0.007114 -0.000728 -0.059204 0.001022 0.021289 11 H 0.002197 0.002182 -0.006418 0.001022 0.007544 -0.008148 12 C 0.013223 0.013144 -0.009910 0.021289 -0.008148 0.004717 13 H 0.002017 -0.001053 0.003820 0.012133 -0.000813 -0.013439 14 H -0.001291 0.003378 -0.008668 -0.000630 0.001963 0.007464 15 H 0.001164 -0.001475 0.003034 -0.008129 -0.002670 0.000068 16 O -0.001234 0.003618 -0.010732 0.000908 0.001058 0.000766 17 O -0.000949 0.000141 -0.000624 0.000162 0.000050 0.000053 18 H 0.000045 -0.000029 0.000174 -0.000065 -0.000030 -0.000018 19 O -0.005623 0.006229 -0.009309 0.012320 0.007974 -0.020990 20 O -0.004997 -0.008386 0.006291 0.018124 0.002026 -0.003384 13 14 15 16 17 18 1 H 0.000143 -0.000102 0.000109 -0.000693 -0.000056 0.000018 2 C 0.000370 0.000190 -0.000185 0.000415 -0.000128 0.000047 3 H -0.000070 0.000198 -0.000077 0.000397 0.000071 -0.000003 4 H 0.000002 0.000010 -0.000009 0.000780 0.000036 -0.000028 5 C -0.001097 -0.000979 0.001496 0.003433 0.001189 -0.000093 6 H -0.000084 -0.000051 0.000021 -0.000089 -0.000239 0.000004 7 C 0.002017 -0.001291 0.001164 -0.001234 -0.000949 0.000045 8 H -0.001053 0.003378 -0.001475 0.003618 0.000141 -0.000029 9 H 0.003820 -0.008668 0.003034 -0.010732 -0.000624 0.000174 10 C 0.012133 -0.000630 -0.008129 0.000908 0.000162 -0.000065 11 H -0.000813 0.001963 -0.002670 0.001058 0.000050 -0.000030 12 C -0.013439 0.007464 0.000068 0.000766 0.000053 -0.000018 13 H 0.000026 -0.003728 0.004160 -0.000209 0.000000 0.000011 14 H -0.003728 0.009633 -0.008547 0.000425 0.000003 -0.000015 15 H 0.004160 -0.008547 0.010233 -0.000160 0.000000 0.000008 16 O -0.000209 0.000425 -0.000160 0.001500 0.000070 -0.000096 17 O 0.000000 0.000003 0.000000 0.000070 0.000540 -0.000045 18 H 0.000011 -0.000015 0.000008 -0.000096 -0.000045 0.000054 19 O 0.000141 -0.003138 0.007158 0.001783 0.000033 -0.000063 20 O -0.005504 0.002985 -0.005550 -0.002525 -0.000125 0.000114 19 20 1 H -0.001246 -0.000527 2 C 0.002140 -0.003414 3 H 0.000897 -0.000238 4 H 0.000534 -0.000331 5 C -0.001198 0.005851 6 H -0.002574 0.004803 7 C -0.005623 -0.004997 8 H 0.006229 -0.008386 9 H -0.009309 0.006291 10 C 0.012320 0.018124 11 H 0.007974 0.002026 12 C -0.020990 -0.003384 13 H 0.000141 -0.005504 14 H -0.003138 0.002985 15 H 0.007158 -0.005550 16 O 0.001783 -0.002525 17 O 0.000033 -0.000125 18 H -0.000063 0.000114 19 O 0.465178 -0.167740 20 O -0.167740 0.865773 Mulliken charges and spin densities: 1 2 1 H 0.270490 -0.000069 2 C -1.090255 0.001102 3 H 0.282174 0.000032 4 H 0.234757 0.000246 5 C 0.523081 0.007054 6 H 0.214111 -0.003481 7 C -0.301652 0.008535 8 H 0.242689 -0.004586 9 H 0.351869 -0.001993 10 C 0.708446 -0.004328 11 H 0.325010 0.003222 12 C -1.228488 0.002354 13 H 0.267020 -0.003175 14 H 0.272568 -0.000902 15 H 0.241705 0.000650 16 O -0.499208 -0.000584 17 O -0.314677 0.000181 18 H 0.164880 -0.000011 19 O -0.272074 0.292506 20 O -0.392449 0.703247 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.302832 0.001311 5 C 0.737192 0.003573 7 C 0.292907 0.001955 10 C 1.033456 -0.001106 12 C -0.447194 -0.001073 16 O -0.499208 -0.000584 17 O -0.149797 0.000170 19 O -0.272074 0.292506 20 O -0.392449 0.703247 Electronic spatial extent (au): = 1541.5867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7571 Y= -1.3779 Z= -0.2120 Tot= 1.5864 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.1409 YY= -53.5121 ZZ= -55.0342 XY= -9.9244 XZ= -1.8892 YZ= -2.4840 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5785 YY= 2.0503 ZZ= 0.5282 XY= -9.9244 XZ= -1.8892 YZ= -2.4840 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.5170 YYY= 7.5573 ZZZ= -0.6996 XYY= -17.7128 XXY= 10.6368 XXZ= -3.6693 XZZ= -1.8202 YZZ= 3.5990 YYZ= -4.9614 XYZ= 3.9174 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1338.2351 YYYY= -309.5779 ZZZZ= -262.2945 XXXY= -67.4550 XXXZ= 22.2367 YYYX= -26.0570 YYYZ= -1.4714 ZZZX= 12.3316 ZZZY= -1.2730 XXYY= -249.3065 XXZZ= -262.7945 YYZZ= -93.2042 XXYZ= -21.9542 YYXZ= 11.2031 ZZXY= -4.4397 N-N= 4.958978678762D+02 E-N=-2.158725869320D+03 KE= 4.950149199670D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00003 0.14312 0.05107 0.04774 2 C(13) 0.00003 0.03533 0.01261 0.01178 3 H(1) 0.00002 0.09695 0.03459 0.03234 4 H(1) -0.00001 -0.06214 -0.02217 -0.02073 5 C(13) -0.00076 -0.85981 -0.30680 -0.28680 6 H(1) 0.00001 0.03119 0.01113 0.01040 7 C(13) 0.00347 3.90230 1.39244 1.30167 8 H(1) -0.00008 -0.33876 -0.12088 -0.11300 9 H(1) -0.00039 -1.75298 -0.62551 -0.58473 10 C(13) -0.01010 -11.35093 -4.05029 -3.78626 11 H(1) -0.00034 -1.51973 -0.54228 -0.50693 12 C(13) 0.00422 4.73917 1.69105 1.58082 13 H(1) -0.00006 -0.27580 -0.09841 -0.09200 14 H(1) -0.00039 -1.73009 -0.61734 -0.57710 15 H(1) -0.00025 -1.10939 -0.39586 -0.37005 16 O(17) 0.00111 -0.67161 -0.23965 -0.22403 17 O(17) -0.00003 0.01895 0.00676 0.00632 18 H(1) -0.00001 -0.02336 -0.00833 -0.00779 19 O(17) 0.04036 -24.46515 -8.72977 -8.16069 20 O(17) 0.03995 -24.21926 -8.64203 -8.07868 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001290 -0.000019 -0.001271 2 Atom 0.002271 -0.000315 -0.001956 3 Atom 0.000633 0.000802 -0.001435 4 Atom 0.001702 -0.000651 -0.001051 5 Atom 0.006052 -0.002442 -0.003610 6 Atom 0.012176 -0.005838 -0.006338 7 Atom 0.002903 -0.005636 0.002732 8 Atom -0.001444 -0.001566 0.003010 9 Atom -0.001413 0.002752 -0.001339 10 Atom -0.007850 0.013043 -0.005193 11 Atom -0.006365 0.015418 -0.009053 12 Atom -0.002755 -0.002680 0.005435 13 Atom -0.005587 0.002473 0.003113 14 Atom -0.003066 0.004276 -0.001210 15 Atom 0.001509 0.003115 -0.004624 16 Atom 0.002267 -0.001203 -0.001064 17 Atom 0.002886 -0.001530 -0.001356 18 Atom 0.001970 -0.001005 -0.000965 19 Atom 1.556936 -0.729000 -0.827936 20 Atom 2.867295 -1.385560 -1.481735 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003767 -0.002795 -0.002505 2 Atom 0.003261 -0.000874 -0.000664 3 Atom 0.002190 -0.000326 -0.000361 4 Atom 0.001417 -0.000928 -0.000453 5 Atom 0.004759 0.001532 0.000101 6 Atom 0.002253 -0.000629 -0.000947 7 Atom 0.004688 0.017929 0.002565 8 Atom 0.006029 0.007514 0.005734 9 Atom 0.003126 0.002275 0.003167 10 Atom 0.004075 0.001329 0.008058 11 Atom 0.004054 -0.000389 -0.001865 12 Atom -0.005930 -0.016695 0.008589 13 Atom -0.004679 -0.005316 0.007966 14 Atom -0.000867 -0.001034 0.003849 15 Atom -0.007360 -0.001841 0.002483 16 Atom 0.001218 0.001592 0.000187 17 Atom 0.000191 -0.000296 0.000152 18 Atom 0.000003 0.000593 -0.000050 19 Atom -0.404940 -0.129471 0.062916 20 Atom -0.750847 -0.254047 0.063592 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0033 -1.743 -0.622 -0.581 -0.3138 0.7807 0.5404 1 H(1) Bbb -0.0030 -1.626 -0.580 -0.542 0.6602 -0.2296 0.7151 Bcc 0.0063 3.369 1.202 1.124 0.6824 0.5812 -0.4434 Baa -0.0025 -0.341 -0.122 -0.114 -0.5381 0.8311 0.1404 2 C(13) Bbb -0.0021 -0.286 -0.102 -0.095 0.2137 -0.0266 0.9765 Bcc 0.0047 0.626 0.223 0.209 0.8153 0.5554 -0.1633 Baa -0.0015 -0.799 -0.285 -0.267 -0.3234 0.4393 0.8381 3 H(1) Bbb -0.0015 -0.781 -0.279 -0.261 0.6488 -0.5418 0.5343 Bcc 0.0030 1.580 0.564 0.527 0.6888 0.7165 -0.1098 Baa -0.0013 -0.718 -0.256 -0.240 0.0272 0.5061 0.8620 4 H(1) Bbb -0.0013 -0.698 -0.249 -0.233 -0.4897 0.7585 -0.4299 Bcc 0.0027 1.417 0.505 0.473 0.8715 0.4104 -0.2685 Baa -0.0048 -0.649 -0.232 -0.217 -0.4103 0.7956 0.4457 5 C(13) Bbb -0.0035 -0.472 -0.168 -0.157 0.0837 -0.4539 0.8871 Bcc 0.0084 1.121 0.400 0.374 0.9081 0.4013 0.1197 Baa -0.0071 -3.795 -1.354 -1.266 -0.0515 0.6526 0.7559 6 H(1) Bbb -0.0054 -2.865 -1.022 -0.956 -0.1194 0.7475 -0.6535 Bcc 0.0125 6.660 2.376 2.221 0.9915 0.1239 -0.0394 Baa -0.0154 -2.061 -0.735 -0.687 0.7122 -0.1633 -0.6827 7 C(13) Bbb -0.0064 -0.853 -0.304 -0.284 -0.0138 0.9691 -0.2462 Bcc 0.0217 2.914 1.040 0.972 0.7018 0.1848 0.6880 Baa -0.0079 -4.223 -1.507 -1.409 0.8112 -0.5066 -0.2921 8 H(1) Bbb -0.0053 -2.822 -1.007 -0.941 0.2015 0.7111 -0.6736 Bcc 0.0132 7.045 2.514 2.350 0.5490 0.4876 0.6789 Baa -0.0037 -1.948 -0.695 -0.650 0.7149 -0.0031 -0.6992 9 H(1) Bbb -0.0027 -1.451 -0.518 -0.484 -0.5411 0.6309 -0.5560 Bcc 0.0064 3.399 1.213 1.134 0.4429 0.7758 0.4494 Baa -0.0087 -1.165 -0.416 -0.389 0.8984 -0.2907 0.3293 10 C(13) Bbb -0.0082 -1.094 -0.390 -0.365 -0.4046 -0.2559 0.8779 Bcc 0.0168 2.259 0.806 0.754 0.1709 0.9220 0.3475 Baa -0.0092 -4.907 -1.751 -1.637 0.0376 0.0693 0.9969 11 H(1) Bbb -0.0071 -3.785 -1.351 -1.263 0.9835 -0.1792 -0.0246 Bcc 0.0163 8.692 3.102 2.899 0.1769 0.9814 -0.0749 Baa -0.0159 -2.132 -0.761 -0.711 0.7734 -0.0630 0.6308 12 C(13) Bbb -0.0069 -0.926 -0.330 -0.309 0.2850 0.9234 -0.2572 Bcc 0.0228 3.058 1.091 1.020 -0.5663 0.3787 0.7321 Baa -0.0083 -4.402 -1.571 -1.468 0.9331 0.1729 0.3153 13 H(1) Bbb -0.0052 -2.749 -0.981 -0.917 0.0859 0.7444 -0.6622 Bcc 0.0134 7.151 2.552 2.385 -0.3492 0.6450 0.6798 Baa -0.0037 -1.990 -0.710 -0.664 0.7136 -0.2393 0.6584 14 H(1) Bbb -0.0027 -1.437 -0.513 -0.479 0.6883 0.4144 -0.5954 Bcc 0.0064 3.427 1.223 1.143 -0.1304 0.8781 0.4604 Baa -0.0055 -2.917 -1.041 -0.973 -0.3401 -0.5186 0.7845 15 H(1) Bbb -0.0049 -2.604 -0.929 -0.869 0.6785 0.4423 0.5865 Bcc 0.0103 5.521 1.970 1.842 -0.6512 0.7317 0.2014 Baa -0.0019 0.137 0.049 0.046 -0.4333 0.5703 0.6979 16 O(17) Bbb -0.0013 0.096 0.034 0.032 0.0140 0.7785 -0.6275 Bcc 0.0032 -0.234 -0.083 -0.078 0.9011 0.2622 0.3453 Baa -0.0016 0.119 0.042 0.040 -0.0700 0.8476 -0.5259 17 O(17) Bbb -0.0013 0.092 0.033 0.031 0.0361 0.5290 0.8478 Bcc 0.0029 -0.211 -0.075 -0.070 0.9969 0.0404 -0.0676 Baa -0.0011 -0.589 -0.210 -0.197 -0.1702 0.4434 0.8800 18 H(1) Bbb -0.0010 -0.523 -0.187 -0.174 0.0865 0.8963 -0.4349 Bcc 0.0021 1.112 0.397 0.371 0.9816 -0.0021 0.1909 Baa -0.8613 62.320 22.237 20.788 -0.0451 -0.5384 0.8415 19 O(17) Bbb -0.7731 55.938 19.960 18.659 0.1733 0.8253 0.5374 Bcc 1.6343 -118.258 -42.197 -39.447 0.9838 -0.1701 -0.0561 Baa -1.5271 110.502 39.430 36.859 0.1103 0.8305 -0.5460 20 O(17) Bbb -1.4840 107.383 38.317 35.819 0.1404 0.5308 0.8358 Bcc 3.0111 -217.884 -77.747 -72.678 0.9839 -0.1689 -0.0580 --------------------------------------------------------------------------------- 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,-0.659992 7353,-1.0984584995,1.9694336352\C,-1.3907043905,-1.1065799583,1.160667 3751\H,-1.4127879531,-2.1010779825,0.7122700559\H,-2.366925862,-0.8968 516024,1.59177593\C,-1.0500661819,-0.0572197135,0.1192054434\H,-0.9296 481017,0.9182632728,0.5992451155\C,0.1890669786,-0.3764166264,-0.70914 56648\H,0.3538115521,0.4235185933,-1.4309640422\H,0.0067548026,-1.2938 943745,-1.273336842\C,1.4574062566,-0.5818464011,0.0979366776\H,1.3290 750382,-1.38164505,0.8266997171\C,2.6751502061,-0.8421376851,-0.762441 4992\H,2.8377651339,-0.0130084259,-1.4490847792\H,2.5231916086,-1.7511 894817,-1.3432424386\H,3.5632012368,-0.9698397357,-0.1456051749\O,-2.0 776408495,0.0531413792,-0.8647602709\O,-3.2468614961,0.5691870708,-0.2 393107299\H,-3.2482533267,1.4765641749,-0.5606556786\O,1.7057821632,0. 5666660632,0.972846724\O,1.8571879201,1.6744769825,0.3090784464\\Versi on=EM64L-G09RevD.01\State=2-A\HF=-497.865185\S2=0.754593\S2-1=0.\S2A=0 .750014\RMSD=3.779e-09\RMSF=2.436e-05\Dipole=0.295496,-0.5323079,-0.13 74023\Quadrupole=-1.9712625,2.0277294,-0.0564669,-7.1253401,-2.2386174 ,-1.766671\PG=C01 [X(C5H11O4)]\\@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 2 days 7 hours 34 minutes 7.5 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 04:25:10 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-r044.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.6599927353,-1.0984584995,1.9694336352 C,0,-1.3907043905,-1.1065799583,1.1606673751 H,0,-1.4127879531,-2.1010779825,0.7122700559 H,0,-2.366925862,-0.8968516024,1.59177593 C,0,-1.0500661819,-0.0572197135,0.1192054434 H,0,-0.9296481017,0.9182632728,0.5992451155 C,0,0.1890669786,-0.3764166264,-0.7091456648 H,0,0.3538115521,0.4235185933,-1.4309640422 H,0,0.0067548026,-1.2938943745,-1.273336842 C,0,1.4574062566,-0.5818464011,0.0979366776 H,0,1.3290750382,-1.38164505,0.8266997171 C,0,2.6751502061,-0.8421376851,-0.7624414992 H,0,2.8377651339,-0.0130084259,-1.4490847792 H,0,2.5231916086,-1.7511894817,-1.3432424386 H,0,3.5632012368,-0.9698397357,-0.1456051749 O,0,-2.0776408495,0.0531413792,-0.8647602709 O,0,-3.2468614961,0.5691870708,-0.2393107299 H,0,-3.2482533267,1.4765641749,-0.5606556786 O,0,1.7057821632,0.5666660632,0.972846724 O,0,1.8571879201,1.6744769825,0.3090784464 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0911 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5172 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0938 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5243 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.427 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.09 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0924 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5173 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5136 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.465 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0888 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0894 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0888 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4229 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9626 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3003 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.9822 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 107.8291 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.7117 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6924 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.6616 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.8923 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.8936 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.2498 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.4167 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.6175 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.2348 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 103.1124 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.2118 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.7157 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.7599 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.4328 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.9818 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 107.4885 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.8969 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 113.1693 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 110.6856 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.4089 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 101.3024 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.7486 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.3469 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.5321 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.7536 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.6671 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.9534 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.5387 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.4623 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.3218 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.507 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -53.2377 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 70.4461 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -173.1973 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -174.1841 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -50.5004 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 65.8563 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 65.7693 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -170.5469 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -54.1902 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 179.6704 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 62.7325 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -57.6432 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -56.4975 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -173.4354 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) 66.1889 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 58.597 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -58.3409 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) -178.7166 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 66.5768 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -54.358 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -170.4426 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 57.5744 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -177.7161 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -54.0429 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) -179.6154 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -54.9059 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) 68.7673 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -63.4766 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 61.2329 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) -175.0938 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 58.4895 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -61.099 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 179.2184 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -176.5368 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 63.8747 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -55.8079 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -65.6967 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 174.7148 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 55.0322 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -60.5629 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -178.2261 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 65.0565 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 105.0792 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 -0.659993 -1.098458 1.969434 2 6 0 -1.390704 -1.106580 1.160667 3 1 0 -1.412788 -2.101078 0.712270 4 1 0 -2.366926 -0.896852 1.591776 5 6 0 -1.050066 -0.057220 0.119205 6 1 0 -0.929648 0.918263 0.599245 7 6 0 0.189067 -0.376417 -0.709146 8 1 0 0.353812 0.423519 -1.430964 9 1 0 0.006755 -1.293894 -1.273337 10 6 0 1.457406 -0.581846 0.097937 11 1 0 1.329075 -1.381645 0.826700 12 6 0 2.675150 -0.842138 -0.762441 13 1 0 2.837765 -0.013008 -1.449085 14 1 0 2.523192 -1.751189 -1.343242 15 1 0 3.563201 -0.969840 -0.145605 16 8 0 -2.077641 0.053141 -0.864760 17 8 0 -3.246861 0.569187 -0.239311 18 1 0 -3.248253 1.476564 -0.560656 19 8 0 1.705782 0.566666 0.972847 20 8 0 1.857188 1.674477 0.309078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090004 0.000000 3 H 1.775502 1.091134 0.000000 4 H 1.759799 1.087589 1.770331 0.000000 5 C 2.158629 1.517180 2.158854 2.146524 0.000000 6 H 2.453018 2.151222 3.059840 2.519033 1.093849 7 C 2.901212 2.554411 2.749694 3.478246 1.524304 8 H 3.860948 3.478662 3.753387 4.275833 2.145928 9 H 3.316370 2.812891 2.570852 3.741774 2.141357 10 C 2.872763 3.084879 3.305070 4.117803 2.561855 11 H 2.311369 2.753978 2.836986 3.805363 2.813355 12 C 4.318799 4.505491 4.524483 5.564878 3.907766 13 H 5.009868 5.087893 5.205640 6.092358 4.192460 14 H 4.640317 4.690807 4.454154 5.766929 4.216214 15 H 4.724966 5.125059 5.174565 6.179824 4.710121 16 O 3.371730 2.432939 2.751312 2.649668 1.426982 17 O 3.788335 2.865912 3.376336 2.505281 2.312321 18 H 4.441980 3.617468 4.217677 3.323071 2.765272 19 O 3.059856 3.524664 4.112206 4.371717 2.951718 20 O 4.096602 4.359849 5.011000 5.108834 3.389241 6 7 8 9 10 6 H 0.000000 7 C 2.153974 0.000000 8 H 2.452303 1.089981 0.000000 9 H 3.045826 1.092390 1.759205 0.000000 10 C 2.863506 1.517323 2.136871 2.119385 0.000000 11 H 3.231585 2.160769 3.050705 2.483221 1.089607 12 C 4.236481 2.529891 2.727164 2.754166 1.513573 13 H 4.388203 2.774018 2.522084 3.112262 2.149940 14 H 4.777168 2.782125 3.072989 2.558605 2.140154 15 H 4.930054 3.471961 3.727436 3.745010 2.155046 16 O 2.051740 2.312293 2.523832 2.515183 3.718407 17 O 2.488877 3.594512 3.795537 3.889255 4.854766 18 H 2.651980 3.907782 3.852429 4.333409 5.178227 19 O 2.684901 2.453350 2.761634 3.375458 1.465005 20 O 2.902156 2.832944 2.617783 3.839189 2.301174 11 12 13 14 15 11 H 0.000000 12 C 2.151362 0.000000 13 H 3.054260 1.088751 0.000000 14 H 2.504222 1.089402 1.769585 0.000000 15 H 2.471089 1.088774 1.772242 1.768181 0.000000 16 O 4.065140 4.837460 4.950457 4.965100 5.777783 17 O 5.087369 6.110297 6.230986 6.316354 6.982431 18 H 5.571898 6.364260 6.328329 6.658860 7.249350 19 O 1.989770 2.436314 2.735537 3.377111 2.657403 20 O 3.144315 2.854920 2.626838 3.861207 3.179564 16 17 18 19 20 16 O 0.000000 17 O 1.422873 0.000000 18 H 1.867872 0.962599 0.000000 19 O 4.237310 5.098824 5.265170 0.000000 20 O 4.414692 5.251068 5.182773 1.300291 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 -0.611399 -0.861804 2.079412 2 6 0 -1.353665 -0.962494 1.287571 3 1 0 -1.374011 -1.999897 0.949999 4 1 0 -2.325238 -0.713734 1.708300 5 6 0 -1.036859 -0.030083 0.133414 6 1 0 -0.917576 0.992505 0.502995 7 6 0 0.192737 -0.429014 -0.674330 8 1 0 0.340373 0.288960 -1.481036 9 1 0 0.009869 -1.403484 -1.132895 10 6 0 1.474299 -0.537212 0.130754 11 1 0 1.363172 -1.254054 0.943791 12 6 0 2.681557 -0.881203 -0.714882 13 1 0 2.827332 -0.130406 -1.489757 14 1 0 2.528728 -1.848897 -1.191336 15 1 0 3.579483 -0.935308 -0.101505 16 8 0 -2.079467 -0.033979 -0.840871 17 8 0 -3.243732 0.539084 -0.257215 18 1 0 -3.257294 1.406209 -0.674957 19 8 0 1.725813 0.701077 0.872118 20 8 0 1.858404 1.731312 0.089947 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8782812 0.8281057 0.7899386 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 495.9099556363 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 = 495.8978678762 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.15D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r044.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) = -497.865185017 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 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 0.97522054D+02 **** Warning!!: The largest beta MO coefficient is 0.97328855D+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= 6.37D+01 1.52D+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= 1.07D+01 5.19D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.37D-01 1.66D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.02D-02 1.54D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.89D-04 1.95D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.81D-06 1.57D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.79D-08 9.00D-06. 43 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.55D-10 1.10D-06. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.13D-12 1.13D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.33D-14 1.07D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 7.87D-15 5.86D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 3.56D-15 5.71D-09. 2 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.77D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 477 with 63 vectors. Isotropic polarizability for W= 0.000000 82.92 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 -- -19.37585 -19.32522 -19.31484 -19.31244 -10.36517 Alpha occ. eigenvalues -- -10.34826 -10.30161 -10.29410 -10.27892 -1.31114 Alpha occ. eigenvalues -- -1.23948 -1.02575 -0.99405 -0.89357 -0.85479 Alpha occ. eigenvalues -- -0.80469 -0.72284 -0.68454 -0.63249 -0.62342 Alpha occ. eigenvalues -- -0.60592 -0.59104 -0.58111 -0.56317 -0.52656 Alpha occ. eigenvalues -- -0.51105 -0.49553 -0.49471 -0.48594 -0.47607 Alpha occ. eigenvalues -- -0.45424 -0.44121 -0.42497 -0.39030 -0.37062 Alpha occ. eigenvalues -- -0.36795 -0.36128 Alpha virt. eigenvalues -- 0.02852 0.03400 0.03690 0.04288 0.05234 Alpha virt. eigenvalues -- 0.05627 0.05903 0.06504 0.06804 0.07739 Alpha virt. eigenvalues -- 0.08154 0.10206 0.10530 0.10984 0.11085 Alpha virt. eigenvalues -- 0.11346 0.11664 0.12333 0.12585 0.13029 Alpha virt. eigenvalues -- 0.13861 0.14311 0.14725 0.14993 0.15206 Alpha virt. eigenvalues -- 0.15612 0.15956 0.17051 0.17317 0.17554 Alpha virt. eigenvalues -- 0.17718 0.18865 0.19316 0.19992 0.20353 Alpha virt. eigenvalues -- 0.20880 0.21651 0.22141 0.22620 0.23321 Alpha virt. eigenvalues -- 0.23733 0.24050 0.24603 0.25207 0.25327 Alpha virt. eigenvalues -- 0.25823 0.26561 0.26830 0.27503 0.28050 Alpha virt. eigenvalues -- 0.28679 0.29452 0.29650 0.30273 0.30466 Alpha virt. eigenvalues -- 0.30849 0.31311 0.31960 0.32017 0.32870 Alpha virt. eigenvalues -- 0.33497 0.34030 0.34589 0.34796 0.35178 Alpha virt. eigenvalues -- 0.35834 0.35858 0.36901 0.37328 0.37758 Alpha virt. eigenvalues -- 0.38087 0.38660 0.39559 0.39914 0.40251 Alpha virt. eigenvalues -- 0.40420 0.41423 0.41597 0.41818 0.42499 Alpha virt. eigenvalues -- 0.43088 0.43368 0.44075 0.44211 0.45046 Alpha virt. eigenvalues -- 0.45483 0.45676 0.45733 0.46237 0.47047 Alpha virt. eigenvalues -- 0.47481 0.48336 0.48593 0.49300 0.49474 Alpha virt. eigenvalues -- 0.50178 0.50593 0.51530 0.52246 0.52498 Alpha virt. eigenvalues -- 0.52820 0.53674 0.54247 0.54662 0.55480 Alpha virt. eigenvalues -- 0.56173 0.56843 0.57669 0.58040 0.58652 Alpha virt. eigenvalues -- 0.58958 0.60311 0.60510 0.61277 0.61946 Alpha virt. eigenvalues -- 0.62434 0.62862 0.63609 0.64506 0.64789 Alpha virt. eigenvalues -- 0.65576 0.66401 0.67272 0.68023 0.69237 Alpha virt. eigenvalues -- 0.69923 0.71231 0.71627 0.72553 0.73326 Alpha virt. eigenvalues -- 0.73962 0.74725 0.75885 0.76224 0.76969 Alpha virt. eigenvalues -- 0.77483 0.77923 0.78315 0.78878 0.79358 Alpha virt. eigenvalues -- 0.80212 0.81024 0.81480 0.82682 0.82879 Alpha virt. eigenvalues -- 0.83103 0.84684 0.85249 0.85424 0.86324 Alpha virt. eigenvalues -- 0.87063 0.87436 0.87705 0.87921 0.89134 Alpha virt. eigenvalues -- 0.89498 0.90026 0.90443 0.91033 0.91437 Alpha virt. eigenvalues -- 0.92536 0.92908 0.93632 0.93874 0.94496 Alpha virt. eigenvalues -- 0.94747 0.95850 0.97185 0.97360 0.97959 Alpha virt. eigenvalues -- 0.98764 0.99033 0.99870 1.00318 1.01336 Alpha virt. eigenvalues -- 1.02314 1.03025 1.03254 1.03927 1.04436 Alpha virt. eigenvalues -- 1.05359 1.05854 1.06009 1.06727 1.07729 Alpha virt. eigenvalues -- 1.08328 1.08850 1.09511 1.10899 1.11344 Alpha virt. eigenvalues -- 1.12010 1.12266 1.12941 1.14198 1.15007 Alpha virt. eigenvalues -- 1.15531 1.15845 1.16389 1.17259 1.17768 Alpha virt. eigenvalues -- 1.18136 1.18780 1.19229 1.20980 1.21274 Alpha virt. eigenvalues -- 1.21924 1.22880 1.23905 1.24851 1.26062 Alpha virt. eigenvalues -- 1.26705 1.27992 1.28543 1.29670 1.29964 Alpha virt. eigenvalues -- 1.30890 1.31824 1.32747 1.33053 1.33815 Alpha virt. eigenvalues -- 1.34464 1.35332 1.36495 1.36940 1.38357 Alpha virt. eigenvalues -- 1.38844 1.40081 1.40976 1.41572 1.41801 Alpha virt. eigenvalues -- 1.42520 1.43562 1.45597 1.45950 1.46104 Alpha virt. eigenvalues -- 1.46328 1.47398 1.48128 1.49090 1.50018 Alpha virt. eigenvalues -- 1.51000 1.52017 1.52254 1.53554 1.54565 Alpha virt. eigenvalues -- 1.54817 1.56243 1.56910 1.57254 1.58040 Alpha virt. eigenvalues -- 1.58538 1.59227 1.60840 1.61250 1.61465 Alpha virt. eigenvalues -- 1.62490 1.62716 1.63306 1.64607 1.65276 Alpha virt. eigenvalues -- 1.65394 1.66577 1.67085 1.68271 1.69004 Alpha virt. eigenvalues -- 1.69513 1.69868 1.71468 1.72297 1.72513 Alpha virt. eigenvalues -- 1.73272 1.74513 1.75794 1.76125 1.76741 Alpha virt. eigenvalues -- 1.77372 1.78068 1.79102 1.80923 1.81860 Alpha virt. eigenvalues -- 1.82153 1.82795 1.83704 1.84494 1.84839 Alpha virt. eigenvalues -- 1.86474 1.87229 1.88426 1.88964 1.89300 Alpha virt. eigenvalues -- 1.89786 1.91742 1.92109 1.92534 1.94618 Alpha virt. eigenvalues -- 1.95419 1.96633 1.97167 1.98407 1.99352 Alpha virt. eigenvalues -- 2.00301 2.02074 2.02692 2.03822 2.05515 Alpha virt. eigenvalues -- 2.06940 2.07767 2.08724 2.09519 2.10746 Alpha virt. eigenvalues -- 2.11759 2.12370 2.12792 2.13622 2.14388 Alpha virt. eigenvalues -- 2.15953 2.17002 2.18175 2.18563 2.19844 Alpha virt. eigenvalues -- 2.20105 2.21291 2.21806 2.23244 2.24751 Alpha virt. eigenvalues -- 2.25970 2.27325 2.28179 2.28993 2.31250 Alpha virt. eigenvalues -- 2.32039 2.33011 2.33571 2.34180 2.36062 Alpha virt. eigenvalues -- 2.36925 2.37925 2.38854 2.39892 2.40805 Alpha virt. eigenvalues -- 2.42008 2.44293 2.45643 2.47849 2.49125 Alpha virt. eigenvalues -- 2.50884 2.51247 2.52501 2.53614 2.56631 Alpha virt. eigenvalues -- 2.57453 2.58406 2.61084 2.61547 2.64030 Alpha virt. eigenvalues -- 2.64618 2.67494 2.69471 2.69822 2.71684 Alpha virt. eigenvalues -- 2.73904 2.74878 2.76448 2.77354 2.79517 Alpha virt. eigenvalues -- 2.80649 2.82266 2.86430 2.87697 2.90041 Alpha virt. eigenvalues -- 2.92938 2.94778 2.95438 2.97633 2.99204 Alpha virt. eigenvalues -- 3.01272 3.02881 3.03962 3.08155 3.09991 Alpha virt. eigenvalues -- 3.11818 3.14310 3.15189 3.16392 3.20815 Alpha virt. eigenvalues -- 3.21358 3.22715 3.25880 3.27141 3.27814 Alpha virt. eigenvalues -- 3.29344 3.29962 3.31481 3.32640 3.35112 Alpha virt. eigenvalues -- 3.36359 3.37638 3.40475 3.41273 3.42755 Alpha virt. eigenvalues -- 3.44907 3.46307 3.46566 3.47545 3.49606 Alpha virt. eigenvalues -- 3.50457 3.51005 3.52070 3.54013 3.54777 Alpha virt. eigenvalues -- 3.56295 3.57263 3.58648 3.61185 3.61846 Alpha virt. eigenvalues -- 3.62922 3.64193 3.65653 3.66880 3.68792 Alpha virt. eigenvalues -- 3.70010 3.70781 3.71491 3.72637 3.73210 Alpha virt. eigenvalues -- 3.73687 3.75038 3.75817 3.77584 3.78581 Alpha virt. eigenvalues -- 3.79970 3.81966 3.84368 3.84659 3.85913 Alpha virt. eigenvalues -- 3.87012 3.89197 3.91424 3.92609 3.93084 Alpha virt. eigenvalues -- 3.94701 3.95277 3.96965 3.97538 3.99931 Alpha virt. eigenvalues -- 4.01416 4.02316 4.04118 4.05156 4.06145 Alpha virt. eigenvalues -- 4.06848 4.08593 4.09575 4.11060 4.11218 Alpha virt. eigenvalues -- 4.12662 4.14121 4.15645 4.16773 4.17918 Alpha virt. eigenvalues -- 4.19816 4.22106 4.23807 4.24872 4.25395 Alpha virt. eigenvalues -- 4.27789 4.31015 4.32417 4.34697 4.35392 Alpha virt. eigenvalues -- 4.37118 4.37842 4.39925 4.40473 4.41859 Alpha virt. eigenvalues -- 4.42500 4.46004 4.46949 4.50411 4.51656 Alpha virt. eigenvalues -- 4.52064 4.53015 4.55287 4.56060 4.57479 Alpha virt. eigenvalues -- 4.58860 4.60501 4.60661 4.62125 4.63183 Alpha virt. eigenvalues -- 4.65325 4.65645 4.68177 4.69076 4.72261 Alpha virt. eigenvalues -- 4.72707 4.74386 4.76463 4.78143 4.80817 Alpha virt. eigenvalues -- 4.81602 4.83940 4.85004 4.85934 4.88871 Alpha virt. eigenvalues -- 4.92401 4.93718 4.95889 4.96579 4.98333 Alpha virt. eigenvalues -- 4.99526 5.00778 5.01184 5.04718 5.05149 Alpha virt. eigenvalues -- 5.06859 5.08589 5.10355 5.12547 5.13884 Alpha virt. eigenvalues -- 5.15352 5.15879 5.17238 5.17540 5.18812 Alpha virt. eigenvalues -- 5.20061 5.23182 5.24839 5.25792 5.27205 Alpha virt. eigenvalues -- 5.28093 5.30681 5.32662 5.33404 5.34638 Alpha virt. eigenvalues -- 5.36569 5.38244 5.43007 5.43085 5.46674 Alpha virt. eigenvalues -- 5.52127 5.53823 5.55269 5.56750 5.59367 Alpha virt. eigenvalues -- 5.62153 5.63869 5.67226 5.67815 5.68863 Alpha virt. eigenvalues -- 5.74521 5.81876 5.82576 5.86307 5.88392 Alpha virt. eigenvalues -- 5.90378 5.91555 5.93250 5.96018 5.99600 Alpha virt. eigenvalues -- 6.00790 6.02567 6.05037 6.08187 6.11972 Alpha virt. eigenvalues -- 6.13715 6.20347 6.26652 6.27767 6.29070 Alpha virt. eigenvalues -- 6.30391 6.32459 6.36293 6.38613 6.42579 Alpha virt. eigenvalues -- 6.44815 6.46297 6.50040 6.53166 6.55448 Alpha virt. eigenvalues -- 6.57956 6.59530 6.61785 6.64006 6.65200 Alpha virt. eigenvalues -- 6.65955 6.68693 6.71257 6.73196 6.76593 Alpha virt. eigenvalues -- 6.79499 6.81513 6.83330 6.89582 6.91849 Alpha virt. eigenvalues -- 6.93389 6.95721 6.97544 6.99602 7.02633 Alpha virt. eigenvalues -- 7.04430 7.07838 7.10981 7.15385 7.17639 Alpha virt. eigenvalues -- 7.18930 7.24835 7.27368 7.29003 7.34283 Alpha virt. eigenvalues -- 7.41192 7.46919 7.48654 7.63574 7.73870 Alpha virt. eigenvalues -- 7.78320 7.82082 7.96602 8.23466 8.29508 Alpha virt. eigenvalues -- 8.36794 13.48363 14.80077 15.42060 15.49698 Alpha virt. eigenvalues -- 17.35667 17.57240 17.66774 18.22892 19.24320 Beta occ. eigenvalues -- -19.36692 -19.31484 -19.31244 -19.30844 -10.36551 Beta occ. eigenvalues -- -10.34828 -10.30140 -10.29388 -10.27892 -1.28266 Beta occ. eigenvalues -- -1.23947 -1.02533 -0.96892 -0.88113 -0.85075 Beta occ. eigenvalues -- -0.80399 -0.71840 -0.67777 -0.62874 -0.61830 Beta occ. eigenvalues -- -0.59248 -0.58212 -0.55838 -0.54437 -0.52154 Beta occ. eigenvalues -- -0.50865 -0.49311 -0.48517 -0.48435 -0.46041 Beta occ. eigenvalues -- -0.44711 -0.43966 -0.42125 -0.39013 -0.36130 Beta occ. eigenvalues -- -0.35155 Beta virt. eigenvalues -- -0.03525 0.02862 0.03426 0.03705 0.04301 Beta virt. eigenvalues -- 0.05264 0.05633 0.05918 0.06544 0.06810 Beta virt. eigenvalues -- 0.07795 0.08173 0.10227 0.10571 0.11011 Beta virt. eigenvalues -- 0.11134 0.11370 0.11710 0.12343 0.12620 Beta virt. eigenvalues -- 0.13062 0.13936 0.14348 0.14803 0.15064 Beta virt. eigenvalues -- 0.15347 0.15665 0.15989 0.17052 0.17528 Beta virt. eigenvalues -- 0.17628 0.17736 0.18958 0.19429 0.20097 Beta virt. eigenvalues -- 0.20382 0.20933 0.21725 0.22160 0.22670 Beta virt. eigenvalues -- 0.23410 0.24149 0.24408 0.24672 0.25225 Beta virt. eigenvalues -- 0.25406 0.25903 0.26616 0.26936 0.27924 Beta virt. eigenvalues -- 0.28322 0.28845 0.29516 0.29691 0.30391 Beta virt. eigenvalues -- 0.30502 0.30881 0.31339 0.31999 0.32126 Beta virt. eigenvalues -- 0.32872 0.33564 0.34056 0.34592 0.34786 Beta virt. eigenvalues -- 0.35192 0.35838 0.35914 0.36911 0.37327 Beta virt. eigenvalues -- 0.37817 0.38180 0.38742 0.39596 0.39953 Beta virt. eigenvalues -- 0.40253 0.40431 0.41472 0.41648 0.41869 Beta virt. eigenvalues -- 0.42514 0.43109 0.43397 0.44130 0.44239 Beta virt. eigenvalues -- 0.45082 0.45462 0.45687 0.45768 0.46276 Beta virt. eigenvalues -- 0.47086 0.47495 0.48363 0.48666 0.49330 Beta virt. eigenvalues -- 0.49502 0.50178 0.50629 0.51547 0.52254 Beta virt. eigenvalues -- 0.52517 0.52869 0.53718 0.54255 0.54705 Beta virt. eigenvalues -- 0.55532 0.56178 0.56916 0.57742 0.58054 Beta virt. eigenvalues -- 0.58698 0.59024 0.60338 0.60521 0.61305 Beta virt. eigenvalues -- 0.61988 0.62460 0.62907 0.63632 0.64544 Beta virt. eigenvalues -- 0.64925 0.65647 0.66444 0.67384 0.68059 Beta virt. eigenvalues -- 0.69288 0.70070 0.71286 0.71635 0.72570 Beta virt. eigenvalues -- 0.73405 0.73991 0.74757 0.75963 0.76266 Beta virt. eigenvalues -- 0.77039 0.77534 0.78022 0.78383 0.79031 Beta virt. eigenvalues -- 0.79579 0.80273 0.81064 0.81594 0.82807 Beta virt. eigenvalues -- 0.82910 0.83336 0.84777 0.85383 0.85437 Beta virt. eigenvalues -- 0.86411 0.87151 0.87500 0.87787 0.87927 Beta virt. eigenvalues -- 0.89220 0.89619 0.90056 0.90511 0.91076 Beta virt. eigenvalues -- 0.91468 0.92608 0.92924 0.93752 0.93969 Beta virt. eigenvalues -- 0.94547 0.94857 0.95869 0.97363 0.97463 Beta virt. eigenvalues -- 0.98094 0.98832 0.99170 0.99962 1.00393 Beta virt. eigenvalues -- 1.01380 1.02342 1.03063 1.03283 1.03978 Beta virt. eigenvalues -- 1.04475 1.05517 1.05893 1.06077 1.06820 Beta virt. eigenvalues -- 1.07759 1.08367 1.08886 1.09524 1.10999 Beta virt. eigenvalues -- 1.11402 1.12037 1.12311 1.13016 1.14236 Beta virt. eigenvalues -- 1.15070 1.15576 1.15931 1.16425 1.17297 Beta virt. eigenvalues -- 1.17806 1.18158 1.18823 1.19290 1.20997 Beta virt. eigenvalues -- 1.21330 1.22086 1.22882 1.23924 1.24937 Beta virt. eigenvalues -- 1.26107 1.26766 1.28024 1.28610 1.29786 Beta virt. eigenvalues -- 1.29993 1.30963 1.31919 1.32793 1.33143 Beta virt. eigenvalues -- 1.33862 1.34505 1.35449 1.36548 1.37035 Beta virt. eigenvalues -- 1.38399 1.39021 1.40204 1.41006 1.41655 Beta virt. eigenvalues -- 1.41979 1.42660 1.43627 1.45680 1.45999 Beta virt. eigenvalues -- 1.46147 1.46409 1.47439 1.48236 1.49148 Beta virt. eigenvalues -- 1.50192 1.51123 1.52110 1.52326 1.53580 Beta virt. eigenvalues -- 1.54677 1.54904 1.56267 1.56948 1.57298 Beta virt. eigenvalues -- 1.58094 1.58572 1.59293 1.60952 1.61374 Beta virt. eigenvalues -- 1.61522 1.62548 1.62738 1.63348 1.64657 Beta virt. eigenvalues -- 1.65307 1.65485 1.66631 1.67138 1.68380 Beta virt. eigenvalues -- 1.69106 1.69575 1.69984 1.71502 1.72368 Beta virt. eigenvalues -- 1.72609 1.73488 1.74527 1.75861 1.76240 Beta virt. eigenvalues -- 1.76827 1.77420 1.78130 1.79172 1.80990 Beta virt. eigenvalues -- 1.81921 1.82236 1.82887 1.83794 1.84573 Beta virt. eigenvalues -- 1.84890 1.86592 1.87337 1.88580 1.89009 Beta virt. eigenvalues -- 1.89376 1.89888 1.91832 1.92223 1.92722 Beta virt. eigenvalues -- 1.94791 1.95705 1.96748 1.97292 1.98695 Beta virt. eigenvalues -- 1.99427 2.00526 2.02148 2.02789 2.03877 Beta virt. eigenvalues -- 2.05702 2.07027 2.07871 2.08951 2.09687 Beta virt. eigenvalues -- 2.10893 2.12055 2.12578 2.13127 2.14052 Beta virt. eigenvalues -- 2.14702 2.16107 2.17388 2.18449 2.18818 Beta virt. eigenvalues -- 2.19917 2.20350 2.21648 2.21961 2.23364 Beta virt. eigenvalues -- 2.25173 2.26768 2.27555 2.28794 2.29209 Beta virt. eigenvalues -- 2.31584 2.32468 2.33306 2.34020 2.34882 Beta virt. eigenvalues -- 2.36441 2.37125 2.38373 2.38991 2.40218 Beta virt. eigenvalues -- 2.40955 2.42123 2.44608 2.45888 2.47948 Beta virt. eigenvalues -- 2.49328 2.51143 2.51380 2.52843 2.53918 Beta virt. eigenvalues -- 2.57000 2.57703 2.58669 2.61185 2.61953 Beta virt. eigenvalues -- 2.64192 2.64863 2.67733 2.69612 2.70111 Beta virt. eigenvalues -- 2.71974 2.74317 2.75061 2.76745 2.77482 Beta virt. eigenvalues -- 2.79896 2.80724 2.82353 2.86612 2.87801 Beta virt. eigenvalues -- 2.90350 2.93273 2.95029 2.95749 2.97747 Beta virt. eigenvalues -- 2.99706 3.01492 3.03085 3.04264 3.08238 Beta virt. eigenvalues -- 3.10285 3.11943 3.14671 3.15352 3.16509 Beta virt. eigenvalues -- 3.20843 3.21676 3.23216 3.25936 3.27422 Beta virt. eigenvalues -- 3.28134 3.29638 3.30143 3.31639 3.32767 Beta virt. eigenvalues -- 3.35157 3.36952 3.37724 3.40554 3.41388 Beta virt. eigenvalues -- 3.42852 3.45019 3.46359 3.46792 3.47625 Beta virt. eigenvalues -- 3.49667 3.50568 3.51040 3.52145 3.54076 Beta virt. eigenvalues -- 3.54867 3.56440 3.57404 3.58880 3.61259 Beta virt. eigenvalues -- 3.61926 3.63026 3.64440 3.65678 3.67030 Beta virt. eigenvalues -- 3.68870 3.70038 3.70870 3.71535 3.72687 Beta virt. eigenvalues -- 3.73314 3.73725 3.75059 3.75911 3.77614 Beta virt. eigenvalues -- 3.78610 3.79999 3.82020 3.84420 3.84701 Beta virt. eigenvalues -- 3.86001 3.87064 3.89230 3.91450 3.92653 Beta virt. eigenvalues -- 3.93156 3.94781 3.95332 3.97006 3.97627 Beta virt. eigenvalues -- 3.99967 4.01491 4.02363 4.04146 4.05271 Beta virt. eigenvalues -- 4.06244 4.06894 4.08647 4.09627 4.11136 Beta virt. eigenvalues -- 4.11253 4.12703 4.14189 4.15725 4.16813 Beta virt. eigenvalues -- 4.17987 4.20004 4.22209 4.23866 4.24905 Beta virt. eigenvalues -- 4.25414 4.27919 4.31076 4.32483 4.34737 Beta virt. eigenvalues -- 4.35670 4.37373 4.38337 4.40076 4.41231 Beta virt. eigenvalues -- 4.42041 4.42842 4.46220 4.47125 4.50611 Beta virt. eigenvalues -- 4.51715 4.52123 4.53362 4.55383 4.56190 Beta virt. eigenvalues -- 4.58420 4.59071 4.60695 4.60875 4.62650 Beta virt. eigenvalues -- 4.63218 4.65494 4.66386 4.68321 4.69701 Beta virt. eigenvalues -- 4.72326 4.73011 4.74670 4.76523 4.78340 Beta virt. eigenvalues -- 4.81039 4.81806 4.84196 4.85184 4.86206 Beta virt. eigenvalues -- 4.89602 4.92465 4.93760 4.95991 4.96638 Beta virt. eigenvalues -- 4.98439 4.99689 5.00899 5.01348 5.04804 Beta virt. eigenvalues -- 5.05181 5.06885 5.08649 5.10406 5.12659 Beta virt. eigenvalues -- 5.13908 5.15479 5.15980 5.17273 5.17600 Beta virt. eigenvalues -- 5.18897 5.20180 5.23238 5.24942 5.25818 Beta virt. eigenvalues -- 5.27239 5.28126 5.30728 5.32791 5.33474 Beta virt. eigenvalues -- 5.34696 5.36698 5.38261 5.43043 5.43129 Beta virt. eigenvalues -- 5.46745 5.52177 5.53865 5.55352 5.56815 Beta virt. eigenvalues -- 5.59411 5.62227 5.64039 5.67363 5.67865 Beta virt. eigenvalues -- 5.69233 5.74922 5.81959 5.82717 5.86491 Beta virt. eigenvalues -- 5.88549 5.90511 5.91679 5.94006 5.96201 Beta virt. eigenvalues -- 6.00922 6.01390 6.02817 6.06213 6.08603 Beta virt. eigenvalues -- 6.12069 6.13729 6.21278 6.28443 6.29405 Beta virt. eigenvalues -- 6.30693 6.31519 6.33697 6.38134 6.39608 Beta virt. eigenvalues -- 6.42659 6.45221 6.46592 6.50734 6.53915 Beta virt. eigenvalues -- 6.57746 6.58029 6.60747 6.62448 6.65186 Beta virt. eigenvalues -- 6.65516 6.66730 6.69892 6.72503 6.74466 Beta virt. eigenvalues -- 6.76708 6.79890 6.87188 6.88016 6.89732 Beta virt. eigenvalues -- 6.93208 6.93614 6.95788 6.99399 7.01528 Beta virt. eigenvalues -- 7.03954 7.05166 7.08171 7.11318 7.18804 Beta virt. eigenvalues -- 7.19171 7.20058 7.25941 7.27543 7.31564 Beta virt. eigenvalues -- 7.34642 7.42425 7.47419 7.51287 7.63603 Beta virt. eigenvalues -- 7.73956 7.79240 7.82157 7.97948 8.23493 Beta virt. eigenvalues -- 8.30534 8.36799 13.51188 14.80082 15.43086 Beta virt. eigenvalues -- 15.50015 17.35665 17.57235 17.66798 18.22912 Beta virt. eigenvalues -- 19.24367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.436698 0.333262 -0.020268 -0.057715 0.051661 0.013756 2 C 0.333262 6.099378 0.364633 0.482918 -0.236135 -0.144304 3 H -0.020268 0.364633 0.385458 0.000988 -0.012631 -0.001661 4 H -0.057715 0.482918 0.000988 0.499717 -0.102509 -0.070771 5 C 0.051661 -0.236135 -0.012631 -0.102509 6.045024 0.349302 6 H 0.013756 -0.144304 -0.001661 -0.070771 0.349302 0.746633 7 C 0.011014 0.114774 0.016513 0.016821 -0.149527 -0.094499 8 H 0.009834 0.050176 0.002487 0.005858 -0.224610 -0.068553 9 H 0.009214 -0.066696 -0.029403 -0.010348 -0.068270 0.045652 10 C -0.010617 -0.020611 -0.012446 0.000354 0.003765 -0.007673 11 H -0.048756 -0.006851 0.002983 0.007814 0.032980 -0.016233 12 C -0.004764 -0.008007 0.007457 -0.002497 0.033899 0.007122 13 H -0.001029 -0.003233 -0.000039 -0.000360 0.020960 0.001584 14 H 0.000050 0.001960 0.001477 -0.000115 0.002266 -0.000199 15 H -0.000015 -0.000452 -0.000051 0.000028 0.000618 0.000267 16 O -0.011573 0.069526 0.010501 0.036063 -0.131264 -0.015830 17 O 0.007376 0.056697 0.002549 -0.041907 -0.122944 0.008694 18 H -0.002139 -0.008339 0.000529 0.000478 0.005870 0.031648 19 O 0.010588 0.011480 -0.001014 0.001034 -0.035610 -0.002189 20 O 0.002934 0.000079 -0.000237 -0.000607 0.014076 0.003142 7 8 9 10 11 12 1 H 0.011014 0.009834 0.009214 -0.010617 -0.048756 -0.004764 2 C 0.114774 0.050176 -0.066696 -0.020611 -0.006851 -0.008007 3 H 0.016513 0.002487 -0.029403 -0.012446 0.002983 0.007457 4 H 0.016821 0.005858 -0.010348 0.000354 0.007814 -0.002497 5 C -0.149527 -0.224610 -0.068270 0.003765 0.032980 0.033899 6 H -0.094499 -0.068553 0.045652 -0.007673 -0.016233 0.007122 7 C 5.949567 0.492977 0.266903 -0.211699 -0.129244 0.129096 8 H 0.492977 0.696084 -0.126386 0.036907 -0.009668 -0.065697 9 H 0.266903 -0.126386 0.696163 -0.036875 -0.007712 -0.031242 10 C -0.211699 0.036907 -0.036875 6.127108 0.312875 -0.491125 11 H -0.129244 -0.009668 -0.007712 0.312875 0.612212 -0.098650 12 C 0.129096 -0.065697 -0.031242 -0.491125 -0.098650 6.440422 13 H -0.035357 -0.033828 0.000422 -0.056682 0.009199 0.407309 14 H 0.005329 -0.002346 -0.010559 -0.030782 -0.008732 0.423303 15 H 0.010824 0.000951 0.003405 -0.018667 -0.014747 0.423862 16 O -0.044819 0.012579 0.002329 0.001170 0.001529 -0.006816 17 O -0.023340 0.000687 -0.009293 0.006645 0.000637 0.000094 18 H -0.007718 -0.003226 -0.000241 0.001012 0.000383 0.000271 19 O 0.028943 -0.003561 0.003854 -0.229781 0.048048 0.042935 20 O -0.044904 -0.013352 0.017213 -0.071327 -0.013076 0.021516 13 14 15 16 17 18 1 H -0.001029 0.000050 -0.000015 -0.011573 0.007376 -0.002139 2 C -0.003233 0.001960 -0.000452 0.069526 0.056697 -0.008339 3 H -0.000039 0.001477 -0.000051 0.010501 0.002549 0.000529 4 H -0.000360 -0.000115 0.000028 0.036063 -0.041907 0.000478 5 C 0.020960 0.002266 0.000618 -0.131264 -0.122944 0.005870 6 H 0.001584 -0.000199 0.000267 -0.015830 0.008694 0.031648 7 C -0.035357 0.005329 0.010824 -0.044819 -0.023340 -0.007718 8 H -0.033828 -0.002346 0.000951 0.012579 0.000687 -0.003226 9 H 0.000422 -0.010559 0.003405 0.002329 -0.009293 -0.000241 10 C -0.056682 -0.030782 -0.018667 0.001170 0.006645 0.001012 11 H 0.009199 -0.008732 -0.014747 0.001529 0.000637 0.000383 12 C 0.407309 0.423303 0.423862 -0.006816 0.000094 0.000271 13 H 0.408341 0.001407 -0.017728 -0.000647 0.000042 0.000100 14 H 0.001407 0.355217 -0.005578 -0.000170 -0.000016 0.000043 15 H -0.017728 -0.005578 0.393967 -0.000251 0.000000 -0.000030 16 O -0.000647 -0.000170 -0.000251 8.720616 -0.166590 0.018886 17 O 0.000042 -0.000016 0.000000 -0.166590 8.409016 0.186979 18 H 0.000100 0.000043 -0.000030 0.018886 0.186979 0.610388 19 O 0.013417 -0.003687 -0.019920 0.004434 -0.000317 0.000002 20 O 0.019103 -0.001437 0.001811 -0.000466 -0.000330 0.000225 19 20 1 H 0.010588 0.002934 2 C 0.011480 0.000079 3 H -0.001014 -0.000237 4 H 0.001034 -0.000607 5 C -0.035610 0.014076 6 H -0.002189 0.003142 7 C 0.028943 -0.044904 8 H -0.003561 -0.013352 9 H 0.003854 0.017213 10 C -0.229781 -0.071327 11 H 0.048048 -0.013076 12 C 0.042935 0.021516 13 H 0.013417 0.019103 14 H -0.003687 -0.001437 15 H -0.019920 0.001811 16 O 0.004434 -0.000466 17 O -0.000317 -0.000330 18 H 0.000002 0.000225 19 O 8.694563 -0.291144 20 O -0.291144 8.749231 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001495 -0.003321 0.001179 -0.000861 0.004667 0.001574 2 C -0.003321 -0.002041 0.001387 0.001099 0.011516 0.000988 3 H 0.001179 0.001387 0.000446 -0.000236 -0.001170 -0.000330 4 H -0.000861 0.001099 -0.000236 0.002343 -0.000064 -0.001378 5 C 0.004667 0.011516 -0.001170 -0.000064 -0.004639 -0.011096 6 H 0.001574 0.000988 -0.000330 -0.001378 -0.011096 -0.003024 7 C -0.001398 -0.008559 0.000826 -0.001650 0.014378 0.007028 8 H -0.000712 0.000142 0.000953 0.000216 0.015733 -0.001825 9 H 0.000967 -0.007586 -0.003436 -0.001438 -0.014410 0.006315 10 C 0.000144 0.000420 -0.000123 0.000533 -0.001970 -0.001609 11 H 0.000057 0.003300 -0.000869 0.000587 -0.006770 -0.001020 12 C 0.001483 0.004323 0.000230 0.000100 -0.007723 -0.000895 13 H 0.000143 0.000370 -0.000070 0.000002 -0.001097 -0.000084 14 H -0.000102 0.000190 0.000198 0.000010 -0.000979 -0.000051 15 H 0.000109 -0.000185 -0.000077 -0.000009 0.001496 0.000021 16 O -0.000693 0.000415 0.000397 0.000780 0.003433 -0.000089 17 O -0.000056 -0.000128 0.000071 0.000036 0.001189 -0.000239 18 H 0.000018 0.000047 -0.000003 -0.000028 -0.000093 0.000004 19 O -0.001246 0.002140 0.000897 0.000534 -0.001198 -0.002574 20 O -0.000527 -0.003414 -0.000238 -0.000331 0.005851 0.004803 7 8 9 10 11 12 1 H -0.001398 -0.000712 0.000967 0.000144 0.000057 0.001483 2 C -0.008559 0.000142 -0.007586 0.000420 0.003300 0.004323 3 H 0.000826 0.000953 -0.003436 -0.000123 -0.000869 0.000230 4 H -0.001650 0.000216 -0.001438 0.000533 0.000587 0.000100 5 C 0.014378 0.015733 -0.014410 -0.001970 -0.006770 -0.007723 6 H 0.007028 -0.001825 0.006315 -0.001609 -0.001020 -0.000895 7 C 0.009182 -0.006363 -0.017651 0.008190 0.002197 0.013223 8 H -0.006363 0.011075 -0.034441 -0.007114 0.002182 0.013144 9 H -0.017651 -0.034441 0.102755 -0.000728 -0.006418 -0.009910 10 C 0.008190 -0.007114 -0.000728 -0.059204 0.001022 0.021289 11 H 0.002197 0.002182 -0.006418 0.001022 0.007544 -0.008148 12 C 0.013223 0.013144 -0.009910 0.021289 -0.008148 0.004717 13 H 0.002017 -0.001053 0.003820 0.012133 -0.000813 -0.013439 14 H -0.001291 0.003378 -0.008668 -0.000630 0.001963 0.007464 15 H 0.001164 -0.001475 0.003034 -0.008129 -0.002670 0.000068 16 O -0.001234 0.003618 -0.010732 0.000908 0.001058 0.000766 17 O -0.000949 0.000141 -0.000624 0.000162 0.000050 0.000053 18 H 0.000045 -0.000029 0.000174 -0.000065 -0.000030 -0.000018 19 O -0.005623 0.006229 -0.009309 0.012320 0.007974 -0.020990 20 O -0.004997 -0.008386 0.006291 0.018124 0.002026 -0.003384 13 14 15 16 17 18 1 H 0.000143 -0.000102 0.000109 -0.000693 -0.000056 0.000018 2 C 0.000370 0.000190 -0.000185 0.000415 -0.000128 0.000047 3 H -0.000070 0.000198 -0.000077 0.000397 0.000071 -0.000003 4 H 0.000002 0.000010 -0.000009 0.000780 0.000036 -0.000028 5 C -0.001097 -0.000979 0.001496 0.003433 0.001189 -0.000093 6 H -0.000084 -0.000051 0.000021 -0.000089 -0.000239 0.000004 7 C 0.002017 -0.001291 0.001164 -0.001234 -0.000949 0.000045 8 H -0.001053 0.003378 -0.001475 0.003618 0.000141 -0.000029 9 H 0.003820 -0.008668 0.003034 -0.010732 -0.000624 0.000174 10 C 0.012133 -0.000630 -0.008129 0.000908 0.000162 -0.000065 11 H -0.000813 0.001963 -0.002670 0.001058 0.000050 -0.000030 12 C -0.013439 0.007464 0.000068 0.000766 0.000053 -0.000018 13 H 0.000026 -0.003728 0.004160 -0.000209 0.000000 0.000011 14 H -0.003728 0.009633 -0.008547 0.000425 0.000003 -0.000015 15 H 0.004160 -0.008547 0.010233 -0.000160 0.000000 0.000008 16 O -0.000209 0.000425 -0.000160 0.001500 0.000070 -0.000096 17 O 0.000000 0.000003 0.000000 0.000070 0.000540 -0.000045 18 H 0.000011 -0.000015 0.000008 -0.000096 -0.000045 0.000054 19 O 0.000141 -0.003138 0.007158 0.001783 0.000033 -0.000063 20 O -0.005504 0.002985 -0.005550 -0.002525 -0.000125 0.000114 19 20 1 H -0.001246 -0.000527 2 C 0.002140 -0.003414 3 H 0.000897 -0.000238 4 H 0.000534 -0.000331 5 C -0.001198 0.005851 6 H -0.002574 0.004803 7 C -0.005623 -0.004997 8 H 0.006229 -0.008386 9 H -0.009309 0.006291 10 C 0.012320 0.018124 11 H 0.007974 0.002026 12 C -0.020990 -0.003384 13 H 0.000141 -0.005504 14 H -0.003138 0.002985 15 H 0.007158 -0.005550 16 O 0.001783 -0.002525 17 O 0.000033 -0.000125 18 H -0.000063 0.000114 19 O 0.465178 -0.167740 20 O -0.167740 0.865773 Mulliken charges and spin densities: 1 2 1 H 0.270490 -0.000069 2 C -1.090254 0.001102 3 H 0.282174 0.000032 4 H 0.234757 0.000246 5 C 0.523081 0.007054 6 H 0.214111 -0.003481 7 C -0.301652 0.008535 8 H 0.242689 -0.004586 9 H 0.351869 -0.001993 10 C 0.708446 -0.004328 11 H 0.325010 0.003222 12 C -1.228488 0.002354 13 H 0.267020 -0.003175 14 H 0.272568 -0.000902 15 H 0.241705 0.000650 16 O -0.499208 -0.000584 17 O -0.314677 0.000181 18 H 0.164880 -0.000011 19 O -0.272074 0.292506 20 O -0.392449 0.703247 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.302832 0.001311 5 C 0.737192 0.003573 7 C 0.292907 0.001956 10 C 1.033456 -0.001106 12 C -0.447194 -0.001073 16 O -0.499208 -0.000584 17 O -0.149797 0.000170 19 O -0.272074 0.292506 20 O -0.392449 0.703247 APT charges: 1 1 H 0.005244 2 C -0.034100 3 H -0.004177 4 H 0.020124 5 C 0.469261 6 H -0.049554 7 C -0.028440 8 H 0.007734 9 H 0.009427 10 C 0.426728 11 H -0.022403 12 C -0.017062 13 H 0.018465 14 H 0.016550 15 H -0.005222 16 O -0.318470 17 O -0.316858 18 H 0.240837 19 O -0.307826 20 O -0.110259 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.012910 5 C 0.419707 7 C -0.011278 10 C 0.404326 12 C 0.012731 16 O -0.318470 17 O -0.076021 19 O -0.307826 20 O -0.110259 Electronic spatial extent (au): = 1541.5867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7571 Y= -1.3779 Z= -0.2120 Tot= 1.5864 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.1409 YY= -53.5121 ZZ= -55.0342 XY= -9.9244 XZ= -1.8892 YZ= -2.4840 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5785 YY= 2.0503 ZZ= 0.5282 XY= -9.9244 XZ= -1.8892 YZ= -2.4840 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.5170 YYY= 7.5573 ZZZ= -0.6996 XYY= -17.7128 XXY= 10.6368 XXZ= -3.6692 XZZ= -1.8202 YZZ= 3.5990 YYZ= -4.9614 XYZ= 3.9174 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1338.2352 YYYY= -309.5780 ZZZZ= -262.2945 XXXY= -67.4550 XXXZ= 22.2367 YYYX= -26.0570 YYYZ= -1.4714 ZZZX= 12.3316 ZZZY= -1.2730 XXYY= -249.3065 XXZZ= -262.7946 YYZZ= -93.2042 XXYZ= -21.9542 YYXZ= 11.2031 ZZXY= -4.4397 N-N= 4.958978678762D+02 E-N=-2.158725867127D+03 KE= 4.950149197285D+02 Exact polarizability: 93.339 -3.145 81.495 -2.508 -1.449 73.937 Approx polarizability: 86.909 -1.949 91.501 -1.410 -2.533 83.829 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00003 0.14312 0.05107 0.04774 2 C(13) 0.00003 0.03533 0.01261 0.01179 3 H(1) 0.00002 0.09695 0.03459 0.03234 4 H(1) -0.00001 -0.06214 -0.02217 -0.02073 5 C(13) -0.00076 -0.85981 -0.30680 -0.28680 6 H(1) 0.00001 0.03118 0.01113 0.01040 7 C(13) 0.00347 3.90232 1.39244 1.30167 8 H(1) -0.00008 -0.33877 -0.12088 -0.11300 9 H(1) -0.00039 -1.75299 -0.62551 -0.58474 10 C(13) -0.01010 -11.35093 -4.05029 -3.78626 11 H(1) -0.00034 -1.51973 -0.54228 -0.50693 12 C(13) 0.00422 4.73916 1.69105 1.58081 13 H(1) -0.00006 -0.27579 -0.09841 -0.09199 14 H(1) -0.00039 -1.73008 -0.61733 -0.57709 15 H(1) -0.00025 -1.10938 -0.39585 -0.37005 16 O(17) 0.00111 -0.67161 -0.23965 -0.22403 17 O(17) -0.00003 0.01895 0.00676 0.00632 18 H(1) -0.00001 -0.02336 -0.00833 -0.00779 19 O(17) 0.04036 -24.46514 -8.72977 -8.16069 20 O(17) 0.03995 -24.21926 -8.64203 -8.07868 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001290 -0.000019 -0.001271 2 Atom 0.002271 -0.000315 -0.001956 3 Atom 0.000633 0.000802 -0.001435 4 Atom 0.001702 -0.000651 -0.001051 5 Atom 0.006052 -0.002442 -0.003610 6 Atom 0.012176 -0.005838 -0.006338 7 Atom 0.002903 -0.005636 0.002732 8 Atom -0.001444 -0.001566 0.003010 9 Atom -0.001413 0.002752 -0.001339 10 Atom -0.007850 0.013043 -0.005193 11 Atom -0.006365 0.015418 -0.009053 12 Atom -0.002755 -0.002680 0.005435 13 Atom -0.005587 0.002473 0.003113 14 Atom -0.003066 0.004276 -0.001210 15 Atom 0.001509 0.003115 -0.004624 16 Atom 0.002267 -0.001203 -0.001064 17 Atom 0.002886 -0.001530 -0.001356 18 Atom 0.001970 -0.001005 -0.000965 19 Atom 1.556936 -0.729000 -0.827936 20 Atom 2.867295 -1.385560 -1.481735 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003767 -0.002795 -0.002505 2 Atom 0.003261 -0.000874 -0.000664 3 Atom 0.002190 -0.000326 -0.000361 4 Atom 0.001417 -0.000928 -0.000453 5 Atom 0.004759 0.001532 0.000101 6 Atom 0.002253 -0.000629 -0.000947 7 Atom 0.004688 0.017929 0.002565 8 Atom 0.006029 0.007514 0.005734 9 Atom 0.003126 0.002275 0.003167 10 Atom 0.004075 0.001329 0.008058 11 Atom 0.004054 -0.000389 -0.001865 12 Atom -0.005930 -0.016695 0.008589 13 Atom -0.004679 -0.005316 0.007966 14 Atom -0.000867 -0.001034 0.003849 15 Atom -0.007360 -0.001841 0.002483 16 Atom 0.001218 0.001592 0.000187 17 Atom 0.000191 -0.000296 0.000152 18 Atom 0.000003 0.000593 -0.000050 19 Atom -0.404940 -0.129470 0.062916 20 Atom -0.750847 -0.254047 0.063592 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0033 -1.743 -0.622 -0.581 -0.3138 0.7807 0.5404 1 H(1) Bbb -0.0030 -1.626 -0.580 -0.542 0.6602 -0.2296 0.7151 Bcc 0.0063 3.369 1.202 1.124 0.6824 0.5812 -0.4434 Baa -0.0025 -0.341 -0.122 -0.114 -0.5381 0.8311 0.1404 2 C(13) Bbb -0.0021 -0.286 -0.102 -0.095 0.2137 -0.0266 0.9765 Bcc 0.0047 0.626 0.223 0.209 0.8153 0.5554 -0.1633 Baa -0.0015 -0.799 -0.285 -0.267 -0.3234 0.4393 0.8381 3 H(1) Bbb -0.0015 -0.781 -0.279 -0.261 0.6488 -0.5419 0.5343 Bcc 0.0030 1.580 0.564 0.527 0.6888 0.7165 -0.1098 Baa -0.0013 -0.718 -0.256 -0.240 0.0272 0.5061 0.8620 4 H(1) Bbb -0.0013 -0.698 -0.249 -0.233 -0.4897 0.7585 -0.4299 Bcc 0.0027 1.417 0.505 0.473 0.8715 0.4104 -0.2685 Baa -0.0048 -0.649 -0.232 -0.217 -0.4103 0.7956 0.4457 5 C(13) Bbb -0.0035 -0.472 -0.168 -0.157 0.0837 -0.4539 0.8871 Bcc 0.0084 1.121 0.400 0.374 0.9081 0.4013 0.1197 Baa -0.0071 -3.795 -1.354 -1.266 -0.0515 0.6526 0.7559 6 H(1) Bbb -0.0054 -2.865 -1.022 -0.956 -0.1194 0.7475 -0.6535 Bcc 0.0125 6.660 2.376 2.221 0.9915 0.1239 -0.0394 Baa -0.0154 -2.061 -0.735 -0.687 0.7122 -0.1633 -0.6827 7 C(13) Bbb -0.0064 -0.853 -0.304 -0.284 -0.0138 0.9691 -0.2462 Bcc 0.0217 2.914 1.040 0.972 0.7018 0.1848 0.6880 Baa -0.0079 -4.223 -1.507 -1.409 0.8112 -0.5066 -0.2921 8 H(1) Bbb -0.0053 -2.822 -1.007 -0.941 0.2015 0.7111 -0.6736 Bcc 0.0132 7.045 2.514 2.350 0.5490 0.4876 0.6789 Baa -0.0037 -1.948 -0.695 -0.650 0.7149 -0.0031 -0.6992 9 H(1) Bbb -0.0027 -1.451 -0.518 -0.484 -0.5411 0.6309 -0.5560 Bcc 0.0064 3.399 1.213 1.134 0.4429 0.7758 0.4494 Baa -0.0087 -1.165 -0.416 -0.389 0.8984 -0.2907 0.3293 10 C(13) Bbb -0.0082 -1.094 -0.390 -0.365 -0.4047 -0.2559 0.8779 Bcc 0.0168 2.259 0.806 0.754 0.1709 0.9220 0.3475 Baa -0.0092 -4.907 -1.751 -1.637 0.0376 0.0693 0.9969 11 H(1) Bbb -0.0071 -3.785 -1.351 -1.263 0.9835 -0.1792 -0.0246 Bcc 0.0163 8.692 3.102 2.899 0.1769 0.9814 -0.0749 Baa -0.0159 -2.132 -0.761 -0.711 0.7734 -0.0630 0.6308 12 C(13) Bbb -0.0069 -0.926 -0.330 -0.309 0.2850 0.9234 -0.2572 Bcc 0.0228 3.058 1.091 1.020 -0.5663 0.3787 0.7321 Baa -0.0083 -4.402 -1.571 -1.468 0.9331 0.1729 0.3153 13 H(1) Bbb -0.0052 -2.749 -0.981 -0.917 0.0859 0.7444 -0.6622 Bcc 0.0134 7.151 2.552 2.385 -0.3492 0.6450 0.6798 Baa -0.0037 -1.990 -0.710 -0.664 0.7136 -0.2393 0.6584 14 H(1) Bbb -0.0027 -1.437 -0.513 -0.479 0.6883 0.4144 -0.5954 Bcc 0.0064 3.427 1.223 1.143 -0.1304 0.8781 0.4604 Baa -0.0055 -2.917 -1.041 -0.973 -0.3401 -0.5186 0.7845 15 H(1) Bbb -0.0049 -2.604 -0.929 -0.869 0.6785 0.4423 0.5865 Bcc 0.0103 5.521 1.970 1.842 -0.6512 0.7317 0.2014 Baa -0.0019 0.137 0.049 0.046 -0.4333 0.5703 0.6978 16 O(17) Bbb -0.0013 0.096 0.034 0.032 0.0140 0.7785 -0.6275 Bcc 0.0032 -0.234 -0.083 -0.078 0.9011 0.2622 0.3453 Baa -0.0016 0.119 0.042 0.040 -0.0700 0.8476 -0.5260 17 O(17) Bbb -0.0013 0.092 0.033 0.031 0.0361 0.5291 0.8478 Bcc 0.0029 -0.211 -0.075 -0.070 0.9969 0.0404 -0.0676 Baa -0.0011 -0.589 -0.210 -0.197 -0.1702 0.4434 0.8800 18 H(1) Bbb -0.0010 -0.523 -0.187 -0.174 0.0865 0.8963 -0.4349 Bcc 0.0021 1.112 0.397 0.371 0.9816 -0.0021 0.1909 Baa -0.8613 62.320 22.237 20.788 -0.0451 -0.5384 0.8415 19 O(17) Bbb -0.7731 55.938 19.960 18.659 0.1733 0.8253 0.5374 Bcc 1.6343 -118.258 -42.197 -39.447 0.9838 -0.1701 -0.0561 Baa -1.5271 110.502 39.430 36.859 0.1103 0.8305 -0.5460 20 O(17) Bbb -1.4840 107.383 38.317 35.819 0.1404 0.5308 0.8358 Bcc 3.0111 -217.884 -77.747 -72.678 0.9839 -0.1689 -0.0580 --------------------------------------------------------------------------------- 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 --- -0.0012 -0.0002 0.0011 1.9845 4.1728 12.7567 Low frequencies --- 45.6879 65.8752 124.4464 Diagonal vibrational polarizability: 48.8185726 12.9739759 78.5596704 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 -- 45.6815 65.8735 124.4464 Red. masses -- 3.6529 6.3924 6.5058 Frc consts -- 0.0045 0.0163 0.0594 IR Inten -- 3.6862 4.7424 2.3994 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.46 0.07 0.06 -0.09 0.00 -0.03 -0.01 -0.05 2 6 0.12 0.27 0.11 0.01 -0.01 0.04 -0.01 0.07 -0.07 3 1 0.17 0.21 0.29 -0.15 -0.01 0.06 -0.04 0.09 -0.15 4 1 0.12 0.28 0.10 0.06 0.13 0.08 -0.01 0.06 -0.07 5 6 0.02 0.10 -0.06 0.08 -0.08 0.00 0.05 0.14 0.00 6 1 -0.01 0.16 -0.23 0.18 -0.08 -0.04 0.08 0.11 0.08 7 6 -0.01 0.02 -0.06 0.03 -0.21 0.01 0.05 0.11 0.02 8 1 0.02 0.00 -0.07 -0.01 -0.33 -0.10 0.12 0.12 0.04 9 1 -0.06 0.03 -0.04 0.03 -0.28 0.16 -0.01 0.14 -0.02 10 6 -0.01 -0.05 -0.07 0.06 -0.07 -0.01 0.03 -0.03 0.03 11 1 -0.01 -0.13 -0.14 0.15 -0.08 -0.01 -0.06 0.02 0.06 12 6 -0.01 0.04 -0.11 0.09 0.08 -0.03 -0.01 -0.22 0.05 13 1 0.01 0.13 -0.01 0.01 0.14 0.01 0.12 -0.23 0.07 14 1 -0.02 0.10 -0.23 0.17 0.09 -0.09 -0.16 -0.19 0.03 15 1 -0.01 -0.06 -0.11 0.10 0.12 -0.04 -0.03 -0.38 0.07 16 8 -0.03 -0.11 -0.01 0.06 0.00 0.02 0.11 0.23 -0.06 17 8 -0.03 -0.07 -0.06 0.17 0.26 0.00 -0.07 -0.25 0.05 18 1 -0.09 -0.14 -0.20 0.34 0.24 -0.05 -0.25 -0.11 0.35 19 8 0.00 -0.13 0.06 -0.05 -0.04 -0.02 0.22 -0.03 -0.02 20 8 -0.05 -0.04 0.17 -0.44 0.01 -0.01 -0.32 0.03 -0.03 4 5 6 A A A Frequencies -- 146.3633 159.1504 227.9205 Red. masses -- 4.0487 2.8536 1.0404 Frc consts -- 0.0511 0.0426 0.0318 IR Inten -- 0.1485 3.0078 0.2083 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.20 0.07 0.01 -0.14 -0.08 0.00 0.04 0.01 2 6 -0.16 -0.04 0.09 -0.12 0.09 0.00 0.01 0.01 0.00 3 1 -0.32 -0.01 0.03 -0.46 0.11 -0.02 0.05 0.00 0.01 4 1 -0.12 0.08 0.13 0.01 0.37 0.12 0.00 -0.02 -0.02 5 6 -0.05 -0.02 0.14 0.03 0.02 -0.01 0.00 0.01 0.00 6 1 -0.09 -0.02 0.16 0.17 0.01 -0.02 0.00 0.01 0.00 7 6 -0.02 0.00 0.18 0.00 -0.16 0.02 0.00 0.01 -0.01 8 1 -0.09 -0.02 0.15 -0.02 -0.29 -0.10 0.01 0.03 0.01 9 1 -0.01 -0.01 0.19 -0.04 -0.23 0.19 0.00 0.02 -0.03 10 6 0.07 0.02 0.04 0.03 -0.03 0.00 0.00 0.00 -0.01 11 1 0.19 0.01 0.04 0.12 -0.05 -0.01 0.01 -0.01 -0.01 12 6 -0.09 0.05 -0.21 0.05 0.12 -0.04 -0.01 -0.01 -0.02 13 1 -0.26 0.08 -0.21 -0.06 0.16 -0.02 -0.32 -0.33 -0.38 14 1 -0.18 0.07 -0.22 0.15 0.12 -0.05 0.22 -0.28 0.46 15 1 0.04 0.03 -0.39 0.07 0.22 -0.06 0.08 0.53 -0.10 16 8 0.06 -0.03 0.01 0.07 0.15 -0.04 0.00 0.01 0.00 17 8 -0.02 0.00 -0.21 -0.02 -0.14 0.05 0.00 0.00 0.00 18 1 0.05 -0.02 -0.24 -0.09 -0.02 0.30 0.01 0.02 0.03 19 8 0.21 0.00 0.02 -0.11 -0.01 0.00 0.00 -0.01 0.01 20 8 0.01 0.03 0.02 0.08 -0.05 -0.01 -0.01 0.00 0.03 7 8 9 A A A Frequencies -- 240.2053 262.6133 279.9843 Red. masses -- 1.2114 1.3137 2.6291 Frc consts -- 0.0412 0.0534 0.1214 IR Inten -- 58.5578 45.1258 1.1440 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.28 -0.17 0.18 -0.21 -0.15 0.41 -0.37 -0.15 2 6 -0.03 0.00 -0.03 -0.01 0.02 0.00 0.14 -0.05 0.06 3 1 -0.40 0.04 -0.13 -0.36 0.04 -0.04 -0.23 0.01 -0.11 4 1 0.12 0.25 0.18 0.15 0.26 0.21 0.33 0.13 0.41 5 6 -0.01 0.00 -0.03 -0.02 -0.03 -0.03 0.04 0.04 0.11 6 1 -0.02 0.00 -0.04 -0.02 -0.01 -0.06 0.02 0.03 0.16 7 6 0.01 0.01 -0.02 0.00 0.01 -0.03 -0.02 0.11 0.00 8 1 0.01 0.02 -0.01 -0.02 0.02 -0.03 0.00 0.23 0.12 9 1 0.03 0.01 -0.03 0.04 0.01 -0.04 -0.09 0.20 -0.15 10 6 0.01 0.01 -0.01 0.00 0.02 -0.02 -0.05 -0.02 -0.01 11 1 0.00 0.01 -0.01 -0.02 0.03 -0.01 -0.07 -0.05 -0.05 12 6 0.03 -0.02 0.02 0.02 -0.04 0.02 -0.03 0.00 0.01 13 1 0.04 -0.06 -0.02 0.07 -0.07 0.00 -0.01 -0.01 0.01 14 1 0.05 -0.05 0.07 0.00 -0.05 0.05 -0.03 0.00 0.01 15 1 0.01 0.02 0.04 -0.01 -0.05 0.06 -0.05 -0.01 0.03 16 8 -0.03 -0.03 0.00 -0.06 -0.07 0.00 0.10 0.04 0.06 17 8 0.01 0.03 0.07 -0.02 0.00 -0.02 -0.01 -0.02 -0.13 18 1 -0.39 -0.28 -0.56 0.42 0.29 0.56 0.05 0.00 -0.09 19 8 0.04 0.00 0.00 0.05 0.01 -0.01 -0.15 -0.01 -0.01 20 8 0.00 0.02 0.02 0.01 0.05 0.04 -0.02 -0.07 -0.06 10 11 12 A A A Frequencies -- 301.5925 348.4207 353.8130 Red. masses -- 3.4980 2.9939 3.5075 Frc consts -- 0.1875 0.2141 0.2587 IR Inten -- 4.5919 1.7354 3.0566 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.03 0.06 -0.32 0.01 0.13 0.29 -0.08 -0.27 2 6 -0.07 0.01 0.02 -0.18 0.07 0.00 0.13 0.01 -0.13 3 1 -0.03 0.01 0.02 -0.26 0.05 0.04 0.05 0.05 -0.22 4 1 -0.10 -0.02 -0.03 -0.23 0.22 -0.21 0.23 -0.01 0.10 5 6 -0.06 0.02 0.04 0.04 -0.01 -0.01 -0.02 0.05 -0.12 6 1 -0.11 0.02 0.05 -0.06 0.01 -0.03 -0.08 0.07 -0.15 7 6 0.00 0.10 0.00 0.05 0.16 -0.01 0.04 0.00 0.08 8 1 0.02 0.23 0.12 0.10 0.40 0.21 0.20 -0.09 0.03 9 1 -0.02 0.19 -0.17 0.07 0.30 -0.32 0.09 -0.04 0.15 10 6 0.04 -0.06 -0.02 -0.02 0.00 0.01 -0.02 -0.01 0.21 11 1 0.02 -0.12 -0.09 -0.07 -0.03 -0.02 0.04 -0.03 0.19 12 6 0.20 0.15 0.09 -0.05 0.01 -0.03 -0.16 0.11 -0.01 13 1 0.17 0.22 0.15 -0.10 0.02 -0.03 -0.40 0.20 0.03 14 1 0.52 0.13 0.04 -0.09 0.02 -0.04 -0.21 0.15 -0.07 15 1 0.10 0.36 0.26 -0.01 0.00 -0.10 -0.01 0.12 -0.23 16 8 -0.09 -0.01 0.04 0.08 -0.12 -0.01 -0.07 -0.04 -0.07 17 8 -0.12 0.03 -0.03 0.19 -0.04 0.10 0.01 0.02 0.05 18 1 0.00 0.07 0.05 0.22 -0.03 0.13 0.06 0.06 0.13 19 8 0.12 -0.10 -0.01 -0.07 0.00 0.02 0.08 0.01 0.12 20 8 -0.04 -0.16 -0.12 -0.02 -0.06 -0.05 -0.02 -0.14 -0.10 13 14 15 A A A Frequencies -- 459.8751 482.1149 567.9256 Red. masses -- 3.9093 2.3402 3.1065 Frc consts -- 0.4871 0.3205 0.5903 IR Inten -- 16.4441 1.8235 2.3455 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.12 0.00 -0.14 -0.25 0.03 0.23 0.07 -0.21 2 6 -0.02 0.03 -0.11 -0.01 0.02 -0.13 0.01 -0.01 0.01 3 1 0.03 0.10 -0.33 0.02 0.14 -0.48 0.17 0.02 -0.08 4 1 -0.09 -0.07 -0.21 -0.09 -0.12 -0.24 0.08 -0.26 0.32 5 6 0.04 0.12 0.02 0.06 0.18 0.06 -0.19 0.09 0.02 6 1 -0.03 0.14 -0.03 0.04 0.20 -0.02 -0.42 0.12 0.01 7 6 0.14 0.02 0.10 -0.08 -0.02 0.00 -0.12 0.05 0.19 8 1 0.23 -0.01 0.09 -0.13 -0.28 -0.23 -0.18 -0.07 0.06 9 1 0.05 0.04 0.10 -0.24 -0.14 0.33 -0.24 0.02 0.31 10 6 0.21 -0.02 0.05 -0.08 0.01 -0.05 0.04 0.01 -0.05 11 1 0.30 -0.04 0.05 -0.11 0.01 -0.05 0.14 -0.02 -0.06 12 6 0.14 -0.12 -0.13 -0.03 0.04 0.05 0.11 -0.04 -0.03 13 1 0.12 -0.19 -0.20 0.00 0.04 0.06 0.25 -0.09 -0.05 14 1 -0.13 -0.11 -0.06 0.08 0.02 0.04 0.13 -0.07 0.01 15 1 0.25 -0.28 -0.30 -0.10 0.11 0.15 0.03 -0.05 0.09 16 8 -0.09 -0.06 0.09 0.05 -0.10 0.12 0.00 -0.02 -0.17 17 8 -0.13 0.03 -0.01 0.04 -0.02 -0.02 0.15 -0.02 0.06 18 1 0.01 0.06 0.02 0.17 -0.01 0.01 0.04 -0.01 0.09 19 8 -0.18 0.05 0.05 0.04 -0.03 -0.03 -0.04 -0.02 -0.03 20 8 -0.02 -0.02 -0.01 0.01 0.01 0.01 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 623.9784 802.4747 854.3117 Red. masses -- 2.6544 5.5913 2.2089 Frc consts -- 0.6089 2.1214 0.9499 IR Inten -- 1.9396 9.4550 1.1460 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.00 0.06 -0.04 -0.01 0.06 -0.12 -0.35 0.32 2 6 -0.02 -0.02 0.04 0.01 -0.01 0.01 -0.02 -0.09 0.19 3 1 -0.05 -0.04 0.10 -0.05 -0.03 0.08 -0.07 -0.03 -0.03 4 1 -0.02 0.04 -0.01 0.00 0.09 -0.07 -0.08 -0.18 0.11 5 6 0.01 -0.03 0.00 0.06 -0.02 0.00 0.03 0.12 0.00 6 1 0.01 -0.04 0.03 -0.09 -0.02 0.04 -0.16 0.16 -0.06 7 6 -0.01 0.05 -0.08 0.20 0.07 0.16 0.10 0.07 -0.11 8 1 -0.30 -0.22 -0.37 0.16 -0.09 0.01 0.17 -0.25 -0.38 9 1 0.14 -0.17 0.32 0.39 -0.06 0.37 -0.03 -0.09 0.27 10 6 0.03 0.25 -0.07 0.07 0.21 0.02 0.00 -0.06 0.02 11 1 -0.06 0.06 -0.25 0.11 0.19 0.01 -0.23 0.00 0.03 12 6 0.02 0.01 -0.02 -0.13 0.09 0.10 0.01 -0.03 0.01 13 1 0.29 -0.24 -0.21 0.01 -0.03 0.01 -0.26 0.11 0.10 14 1 -0.28 -0.06 0.21 -0.35 0.06 0.25 0.09 0.03 -0.15 15 1 -0.02 -0.19 0.02 -0.16 -0.03 0.13 0.12 0.08 -0.15 16 8 0.01 0.01 0.01 -0.02 -0.01 -0.06 -0.04 -0.01 -0.10 17 8 0.01 0.00 -0.01 -0.06 0.03 0.02 0.00 0.01 0.02 18 1 0.00 -0.01 -0.01 -0.04 0.03 0.02 -0.04 0.02 0.04 19 8 0.01 0.00 0.15 -0.07 -0.27 -0.31 -0.01 0.01 0.00 20 8 -0.03 -0.15 -0.04 0.00 -0.01 0.07 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 906.7344 923.2693 971.2019 Red. masses -- 1.5718 2.0726 1.8567 Frc consts -- 0.7614 1.0410 1.0318 IR Inten -- 1.5302 9.0597 5.8838 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.18 0.01 0.13 0.31 -0.27 0.16 0.16 -0.25 2 6 0.06 -0.02 -0.08 -0.05 0.00 -0.07 -0.09 0.00 0.00 3 1 -0.17 -0.13 0.30 0.03 -0.09 0.21 0.14 -0.02 0.03 4 1 0.08 0.41 -0.27 0.06 0.02 0.17 -0.01 -0.24 0.33 5 6 0.06 -0.07 0.01 -0.13 0.00 -0.03 -0.08 0.02 -0.04 6 1 -0.14 -0.12 0.22 -0.15 -0.06 0.17 -0.04 0.02 -0.01 7 6 0.01 0.11 0.09 0.00 0.05 -0.10 0.16 0.00 0.01 8 1 -0.06 -0.17 -0.16 -0.03 -0.12 -0.26 0.29 -0.12 -0.08 9 1 -0.04 -0.05 0.42 0.02 -0.06 0.13 0.34 -0.08 0.10 10 6 -0.05 -0.05 -0.02 0.03 0.03 0.10 -0.02 -0.05 -0.08 11 1 -0.16 -0.04 -0.03 -0.19 0.12 0.14 0.03 -0.13 -0.15 12 6 0.00 -0.05 -0.04 0.07 -0.04 0.04 -0.09 0.00 -0.04 13 1 -0.02 0.09 0.09 -0.34 0.10 0.08 0.19 0.01 0.03 14 1 0.31 -0.04 -0.17 -0.05 0.07 -0.14 0.22 -0.07 0.00 15 1 -0.07 0.13 0.08 0.34 0.00 -0.36 -0.35 0.10 0.34 16 8 0.00 -0.01 -0.02 0.02 0.03 0.13 0.03 0.01 0.08 17 8 -0.03 0.01 0.01 0.06 -0.03 -0.03 0.00 -0.01 -0.01 18 1 0.00 0.01 -0.01 0.06 -0.03 -0.03 0.04 -0.01 -0.02 19 8 -0.01 0.03 0.02 -0.02 -0.04 -0.06 0.00 0.03 0.04 20 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 22 23 24 A A A Frequencies -- 1012.3772 1020.0212 1079.2630 Red. masses -- 2.0771 2.8189 2.3395 Frc consts -- 1.2542 1.7280 1.6056 IR Inten -- 4.8518 6.6008 6.6942 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.06 -0.10 0.10 0.26 -0.22 -0.12 -0.03 0.17 2 6 -0.03 0.06 0.00 -0.05 -0.02 -0.05 0.03 -0.09 0.03 3 1 0.16 0.14 -0.27 0.03 -0.09 0.19 -0.18 -0.16 0.25 4 1 -0.03 -0.24 0.16 0.05 0.05 0.12 0.02 0.15 -0.12 5 6 0.00 -0.05 0.02 -0.01 0.03 0.06 -0.07 0.09 -0.13 6 1 0.19 0.00 -0.17 -0.20 -0.01 0.21 -0.09 0.08 -0.08 7 6 0.00 -0.01 0.02 0.01 0.00 -0.07 -0.07 -0.02 -0.03 8 1 -0.26 0.10 0.07 0.00 -0.06 -0.13 0.47 -0.06 0.03 9 1 0.33 -0.04 -0.02 -0.40 0.04 0.01 -0.14 0.03 -0.09 10 6 -0.07 0.10 0.03 0.08 -0.10 -0.06 -0.09 0.06 0.14 11 1 -0.32 0.19 0.07 0.14 -0.19 -0.12 0.20 0.14 0.25 12 6 0.05 -0.09 -0.04 -0.03 0.08 0.09 0.04 0.02 -0.11 13 1 -0.15 0.14 0.13 -0.10 -0.10 -0.08 0.42 -0.09 -0.15 14 1 0.33 0.00 -0.29 -0.44 0.06 0.25 0.16 -0.08 0.04 15 1 0.11 0.14 -0.10 0.08 -0.16 -0.10 -0.12 -0.04 0.14 16 8 0.13 -0.06 -0.05 0.18 -0.10 -0.08 0.12 -0.02 0.04 17 8 -0.12 0.05 0.06 -0.15 0.07 0.09 -0.06 0.02 0.03 18 1 0.05 0.03 -0.01 0.10 0.03 -0.01 0.09 0.00 -0.02 19 8 -0.01 -0.01 0.00 0.01 0.02 0.01 0.00 -0.02 -0.03 20 8 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.01 0.01 25 26 27 A A A Frequencies -- 1139.3989 1148.7662 1171.2874 Red. masses -- 1.9739 2.0433 2.2545 Frc consts -- 1.5098 1.5887 1.8223 IR Inten -- 31.5193 0.9768 11.6887 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.28 -0.24 -0.11 -0.14 0.20 -0.03 0.06 0.02 2 6 -0.08 -0.07 -0.04 0.08 0.03 0.01 0.05 0.05 -0.05 3 1 0.09 -0.19 0.33 -0.12 0.09 -0.16 -0.03 0.08 -0.11 4 1 0.08 0.02 0.27 -0.04 0.12 -0.29 0.03 0.16 -0.15 5 6 0.15 0.11 0.06 -0.13 -0.03 0.01 -0.06 0.02 0.21 6 1 0.18 0.06 0.19 -0.36 -0.01 0.04 -0.50 -0.03 0.47 7 6 -0.02 -0.05 -0.04 -0.02 -0.02 -0.07 0.11 -0.12 -0.07 8 1 0.02 0.06 0.06 -0.09 0.00 -0.07 0.36 -0.02 0.08 9 1 -0.31 0.07 -0.15 -0.03 0.01 -0.14 0.15 -0.06 -0.21 10 6 0.05 0.10 0.01 0.19 0.04 -0.04 -0.12 0.05 0.00 11 1 0.16 0.28 0.18 0.38 0.15 0.08 -0.25 0.14 0.06 12 6 -0.05 -0.06 -0.02 -0.11 -0.07 0.03 0.04 0.02 -0.03 13 1 -0.03 0.12 0.15 -0.18 0.19 0.27 0.11 -0.07 -0.11 14 1 0.26 -0.03 -0.16 0.24 -0.03 -0.15 -0.01 0.00 0.00 15 1 -0.12 0.18 0.12 -0.20 0.23 0.19 0.06 -0.06 -0.07 16 8 -0.07 -0.03 -0.05 0.05 0.01 0.01 -0.03 -0.01 -0.06 17 8 0.01 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 18 1 -0.02 0.01 0.02 0.02 0.00 0.00 -0.05 0.01 0.04 19 8 0.00 0.01 0.00 -0.01 0.02 0.01 0.02 0.01 0.00 20 8 -0.01 -0.05 0.02 -0.01 -0.04 0.02 0.00 -0.02 0.01 28 29 30 A A A Frequencies -- 1193.2503 1236.1888 1283.0659 Red. masses -- 2.4277 4.3034 1.5234 Frc consts -- 2.0366 3.8747 1.4776 IR Inten -- 16.6400 11.5802 4.9543 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.05 -0.12 0.06 -0.09 -0.04 -0.08 0.12 0.05 2 6 -0.04 0.10 0.00 -0.02 0.05 0.02 0.02 -0.05 -0.03 3 1 0.18 0.19 -0.30 0.09 0.09 -0.15 -0.09 -0.09 0.13 4 1 -0.06 -0.17 0.09 -0.05 -0.13 0.05 0.07 0.14 -0.03 5 6 0.06 -0.13 0.09 0.03 -0.10 -0.05 -0.04 0.10 0.06 6 1 0.01 -0.16 0.19 -0.01 -0.09 -0.07 0.24 0.11 -0.03 7 6 -0.04 0.10 -0.13 0.02 0.07 0.03 -0.04 0.01 -0.04 8 1 -0.10 -0.08 -0.30 0.17 -0.11 -0.10 -0.46 0.09 -0.04 9 1 -0.14 -0.03 0.18 -0.27 0.06 0.16 0.72 -0.13 -0.04 10 6 0.03 -0.06 0.20 -0.05 -0.08 -0.09 0.03 -0.08 0.05 11 1 0.26 -0.10 0.20 0.10 0.52 0.44 0.01 -0.08 0.06 12 6 -0.03 0.04 -0.09 0.03 0.04 0.01 -0.01 0.03 -0.02 13 1 0.37 -0.05 -0.08 0.01 -0.08 -0.11 0.07 -0.02 -0.04 14 1 0.14 -0.11 0.14 -0.14 0.04 0.06 0.02 -0.04 0.10 15 1 -0.23 -0.04 0.21 0.05 -0.10 -0.04 -0.06 -0.09 0.05 16 8 -0.02 0.00 -0.03 0.00 0.02 0.02 0.00 -0.02 -0.03 17 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.04 0.00 0.01 0.01 -0.01 -0.02 -0.03 0.01 0.03 19 8 -0.01 -0.04 -0.02 0.04 0.25 -0.16 0.00 0.05 -0.05 20 8 0.01 0.04 -0.01 -0.03 -0.26 0.19 0.00 -0.04 0.04 31 32 33 A A A Frequencies -- 1322.2208 1371.9845 1388.3036 Red. masses -- 1.2669 1.2249 1.2520 Frc consts -- 1.3050 1.3584 1.4217 IR Inten -- 1.6251 0.4556 11.7257 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.03 -0.04 -0.09 -0.02 0.12 -0.06 -0.25 0.10 2 6 0.00 0.00 0.01 0.04 0.02 -0.01 0.00 0.06 0.00 3 1 0.02 0.04 -0.08 -0.12 0.02 -0.01 0.01 -0.01 0.16 4 1 -0.03 0.03 -0.07 0.01 -0.09 0.02 -0.02 -0.22 0.13 5 6 -0.02 0.00 0.04 -0.09 0.01 0.00 0.05 0.04 -0.09 6 1 0.38 -0.10 0.18 0.61 -0.18 0.33 -0.22 -0.16 0.57 7 6 -0.09 0.05 -0.01 0.01 0.00 0.01 -0.02 -0.03 0.01 8 1 0.54 -0.11 -0.05 0.15 -0.05 -0.01 -0.17 0.05 0.05 9 1 0.32 -0.07 0.09 -0.18 0.04 0.01 0.13 -0.03 -0.05 10 6 -0.05 0.02 -0.05 0.08 -0.01 -0.01 -0.01 0.01 0.03 11 1 0.53 -0.06 -0.04 -0.46 0.18 0.08 0.11 -0.25 -0.19 12 6 0.01 -0.03 0.05 0.00 0.02 -0.03 -0.01 -0.01 0.02 13 1 -0.12 -0.01 0.04 0.02 0.06 0.02 0.01 -0.02 0.00 14 1 -0.02 0.06 -0.12 -0.06 -0.04 0.11 0.07 0.01 -0.05 15 1 0.13 0.04 -0.12 -0.10 0.01 0.11 0.05 -0.01 -0.07 16 8 -0.01 -0.02 -0.03 -0.01 -0.01 -0.03 -0.02 0.01 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.02 0.02 18 1 0.03 -0.01 -0.02 0.21 -0.07 -0.12 0.41 -0.13 -0.21 19 8 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.03 -0.02 20 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.02 34 35 36 A A A Frequencies -- 1400.8956 1411.4634 1416.8018 Red. masses -- 1.3776 1.1692 1.3889 Frc consts -- 1.5929 1.3724 1.6426 IR Inten -- 5.4467 42.0593 3.6028 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.12 0.05 0.15 0.26 -0.15 -0.14 -0.04 0.12 2 6 -0.01 0.02 -0.01 -0.02 -0.06 0.05 0.03 0.01 -0.04 3 1 0.04 -0.02 0.10 0.07 0.06 -0.30 -0.13 -0.05 0.15 4 1 0.02 -0.08 0.11 -0.03 0.27 -0.17 0.04 -0.10 0.07 5 6 0.04 0.01 -0.03 0.01 0.00 0.02 -0.06 -0.01 0.04 6 1 -0.20 -0.01 0.10 -0.07 0.09 -0.20 0.25 0.04 -0.18 7 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.11 0.01 -0.01 8 1 -0.14 -0.01 -0.04 -0.01 -0.01 -0.02 -0.28 0.03 -0.06 9 1 0.26 -0.02 -0.02 0.01 0.01 -0.03 -0.24 0.06 0.03 10 6 -0.02 -0.07 -0.08 0.00 0.00 0.00 -0.06 0.00 -0.01 11 1 0.17 0.60 0.54 -0.03 0.03 0.02 0.34 0.10 0.13 12 6 0.04 0.02 -0.01 0.00 0.00 -0.01 -0.06 0.02 0.06 13 1 -0.16 0.02 -0.04 0.00 0.01 0.00 0.22 -0.27 -0.18 14 1 -0.18 0.01 0.08 -0.01 -0.01 0.02 0.32 0.10 -0.25 15 1 -0.09 -0.06 0.15 -0.01 -0.01 0.02 0.17 -0.10 -0.28 16 8 0.00 0.01 0.01 -0.03 0.05 -0.01 -0.01 0.01 -0.01 17 8 -0.01 0.00 0.00 -0.02 -0.03 0.03 0.00 -0.01 0.01 18 1 0.10 -0.03 -0.05 0.67 -0.21 -0.36 0.18 -0.06 -0.10 19 8 -0.01 -0.07 0.07 0.00 0.00 0.00 0.00 -0.02 0.02 20 8 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 37 38 39 A A A Frequencies -- 1421.6247 1427.7503 1481.6906 Red. masses -- 1.4981 1.3456 1.0811 Frc consts -- 1.7838 1.6161 1.3983 IR Inten -- 16.5896 48.0083 1.6076 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.01 -0.04 0.22 0.22 -0.17 0.05 0.18 -0.04 2 6 -0.02 0.00 0.01 -0.01 -0.04 0.10 0.02 -0.01 0.02 3 1 0.09 0.01 -0.04 0.02 0.11 -0.38 -0.25 0.03 -0.07 4 1 0.00 0.04 0.03 -0.11 0.17 -0.27 -0.06 -0.16 -0.07 5 6 0.05 -0.01 -0.02 -0.01 0.05 -0.10 0.01 0.01 -0.02 6 1 -0.20 0.00 0.02 0.11 -0.17 0.48 -0.03 -0.01 0.04 7 6 -0.10 0.00 0.01 0.05 -0.01 0.03 0.00 -0.02 -0.07 8 1 0.28 -0.02 0.06 -0.33 -0.03 -0.06 0.03 0.48 0.39 9 1 0.21 -0.06 0.01 -0.06 0.08 -0.13 -0.05 -0.28 0.53 10 6 0.11 -0.03 -0.03 -0.03 -0.01 -0.01 0.01 -0.01 0.00 11 1 -0.41 0.18 0.08 0.10 0.08 0.09 -0.01 0.04 0.04 12 6 -0.11 0.05 0.06 -0.01 0.01 0.02 0.01 0.00 0.01 13 1 0.33 -0.25 -0.16 0.04 -0.09 -0.07 -0.05 -0.12 -0.12 14 1 0.43 0.05 -0.12 0.10 0.03 -0.06 -0.07 0.10 -0.17 15 1 0.14 -0.18 -0.31 0.04 -0.07 -0.07 -0.07 0.07 0.12 16 8 0.01 0.00 0.01 0.01 -0.03 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 18 1 -0.05 0.02 0.03 -0.27 0.09 0.14 0.00 0.00 0.00 19 8 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1493.8619 1495.8986 1508.3066 Red. masses -- 1.0458 1.0691 1.0541 Frc consts -- 1.3750 1.4096 1.4128 IR Inten -- 7.2311 2.3263 3.8878 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.23 0.01 -0.20 0.47 0.15 0.06 -0.05 -0.05 2 6 0.02 0.00 0.00 0.03 -0.01 -0.01 0.00 0.00 0.01 3 1 -0.31 0.03 -0.07 -0.46 0.08 -0.24 0.01 -0.01 0.04 4 1 -0.04 -0.23 0.02 0.06 -0.29 0.24 -0.04 0.00 -0.07 5 6 0.02 0.00 0.00 0.04 -0.01 0.00 0.00 0.01 0.00 6 1 -0.04 0.00 -0.01 -0.11 0.00 0.00 0.00 0.00 0.02 7 6 0.00 0.00 0.00 -0.02 0.01 0.03 0.01 0.00 -0.01 8 1 0.03 0.05 0.05 0.02 -0.20 -0.16 -0.05 0.08 0.06 9 1 -0.02 -0.02 0.06 0.07 0.10 -0.22 0.02 -0.05 0.09 10 6 -0.02 0.01 -0.02 0.01 -0.01 0.01 -0.01 -0.03 -0.02 11 1 0.10 0.02 -0.01 -0.02 -0.02 0.00 0.01 0.08 0.08 12 6 -0.02 0.02 -0.03 0.00 -0.02 0.01 -0.04 -0.03 -0.01 13 1 -0.11 0.31 0.25 0.11 -0.09 -0.05 0.55 0.20 0.32 14 1 0.31 -0.27 0.45 -0.17 0.10 -0.16 -0.27 -0.08 0.19 15 1 0.09 -0.42 -0.21 0.00 0.24 0.04 0.23 0.47 -0.33 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 -0.01 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -- 1514.8896 3046.0430 3054.1533 Red. masses -- 1.0482 1.0832 1.0386 Frc consts -- 1.4173 5.9217 5.7079 IR Inten -- 12.8062 10.9444 15.1322 Atom AN X Y Z X Y Z X Y Z 1 1 -0.38 0.12 0.32 0.02 0.00 0.02 -0.39 -0.06 -0.41 2 6 -0.02 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.04 0.03 3 1 0.32 0.07 -0.32 0.00 -0.18 -0.06 0.01 0.65 0.22 4 1 0.29 0.39 0.45 -0.03 0.01 0.02 0.37 -0.10 -0.15 5 6 -0.01 -0.01 -0.03 -0.01 -0.08 -0.02 0.00 -0.01 -0.01 6 1 0.00 -0.06 0.09 0.10 0.89 0.32 0.01 0.13 0.05 7 6 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 8 1 0.00 0.13 0.11 0.01 0.01 -0.01 0.01 0.03 -0.03 9 1 -0.05 -0.07 0.15 -0.04 -0.18 -0.09 -0.02 -0.09 -0.04 10 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.07 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.03 0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.06 0.06 0.00 -0.01 0.01 0.00 -0.01 0.01 14 1 0.02 -0.04 0.07 0.00 0.01 0.01 0.00 0.02 0.01 15 1 0.03 -0.02 -0.05 -0.01 0.00 -0.01 -0.01 0.00 -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 -0.04 0.01 0.02 -0.01 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 46 47 48 A A A Frequencies -- 3062.9067 3067.0281 3102.6740 Red. masses -- 1.0398 1.0572 1.0880 Frc consts -- 5.7473 5.8592 6.1710 IR Inten -- 4.7268 21.7949 4.9268 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.00 0.03 -0.04 -0.01 -0.04 -0.06 -0.01 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 3 1 0.00 -0.03 -0.01 0.00 0.02 0.00 0.00 -0.10 -0.03 4 1 -0.03 0.01 0.01 0.03 -0.01 -0.01 -0.02 0.01 0.01 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 -0.01 -0.10 -0.03 0.02 0.15 0.06 0.00 0.03 0.01 7 6 0.00 0.01 0.02 -0.01 -0.03 -0.05 -0.01 -0.03 0.01 8 1 0.03 0.15 -0.15 -0.07 -0.33 0.35 0.05 0.20 -0.23 9 1 -0.06 -0.31 -0.14 0.12 0.66 0.30 0.03 0.18 0.09 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.06 11 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.10 -0.59 0.67 12 6 0.03 -0.01 -0.02 0.02 0.00 -0.01 0.00 -0.01 0.01 13 1 -0.06 -0.35 0.36 -0.03 -0.17 0.17 0.02 0.10 -0.10 14 1 0.08 0.48 0.24 0.04 0.21 0.10 0.01 0.04 0.02 15 1 -0.42 0.02 -0.30 -0.21 0.01 -0.15 -0.06 0.00 -0.04 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 -- 3123.4170 3129.4164 3143.7162 Red. masses -- 1.0997 1.1016 1.1025 Frc consts -- 6.3211 6.3563 6.4195 IR Inten -- 11.3167 21.8728 14.7918 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.01 0.52 0.06 0.54 0.01 0.00 0.01 2 6 0.00 0.00 0.00 -0.04 -0.05 -0.06 0.00 0.00 0.00 3 1 0.00 0.01 0.00 0.00 0.60 0.19 0.00 0.00 0.00 4 1 -0.03 0.01 0.01 -0.06 0.00 0.01 0.01 0.00 -0.01 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 -0.01 -0.08 -0.03 0.01 0.11 0.04 0.00 0.01 0.00 7 6 0.02 0.08 -0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 -0.10 -0.51 0.58 0.01 0.03 -0.03 0.01 0.03 -0.04 9 1 -0.08 -0.41 -0.20 0.00 0.04 0.02 0.01 0.05 0.03 10 6 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 -0.03 -0.23 0.26 -0.01 -0.07 0.08 0.01 0.03 -0.03 12 6 0.00 -0.02 0.01 0.00 0.00 0.00 -0.05 -0.06 -0.05 13 1 0.02 0.11 -0.11 0.00 0.02 -0.02 0.01 0.10 -0.12 14 1 0.02 0.09 0.05 0.00 0.00 0.00 0.10 0.67 0.33 15 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.51 -0.04 0.35 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 -- 3151.8331 3152.7967 3827.4700 Red. masses -- 1.1026 1.1006 1.0685 Frc consts -- 6.4537 6.4456 9.2225 IR Inten -- 11.1883 13.2352 36.4052 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.01 -0.07 0.19 0.03 0.22 0.00 0.00 0.00 2 6 0.03 -0.01 -0.01 -0.08 0.03 0.02 0.00 0.00 0.00 3 1 0.01 0.11 0.04 -0.02 -0.24 -0.08 0.00 0.00 0.00 4 1 -0.30 0.08 0.13 0.75 -0.19 -0.32 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 0.00 0.01 0.00 0.00 -0.04 -0.01 0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.05 0.05 0.00 -0.03 0.03 0.00 0.00 0.00 9 1 -0.01 -0.04 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.00 10 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 -0.02 -0.12 0.14 -0.01 -0.07 0.08 0.00 0.00 0.00 12 6 -0.02 0.06 -0.06 -0.01 0.02 -0.02 0.00 0.00 0.00 13 1 -0.10 -0.50 0.52 -0.04 -0.20 0.20 0.00 0.00 0.00 14 1 -0.04 -0.19 -0.11 -0.01 -0.08 -0.05 0.00 0.00 0.00 15 1 0.40 -0.01 0.27 0.15 0.00 0.10 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 0.06 -0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.89 0.44 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 -- 627.020462179.360912284.65997 X 0.99939 -0.02660 -0.02271 Y 0.02449 0.99576 -0.08869 Z 0.02497 0.08808 0.99580 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13814 0.03974 0.03791 Rotational constants (GHZ): 2.87828 0.82811 0.78994 Zero-point vibrational energy 436330.2 (Joules/Mol) 104.28542 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.73 94.78 179.05 210.58 228.98 (Kelvin) 327.93 345.60 377.84 402.83 433.92 501.30 509.06 661.66 693.65 817.12 897.76 1154.58 1229.16 1304.59 1328.38 1397.34 1456.58 1467.58 1552.82 1639.34 1652.82 1685.22 1716.82 1778.60 1846.04 1902.38 1973.98 1997.46 2015.57 2030.78 2038.46 2045.40 2054.21 2131.82 2149.33 2152.26 2170.11 2179.59 4382.57 4394.24 4406.83 4412.76 4464.05 4493.89 4502.53 4523.10 4534.78 4536.17 5506.87 Zero-point correction= 0.166189 (Hartree/Particle) Thermal correction to Energy= 0.177096 Thermal correction to Enthalpy= 0.178041 Thermal correction to Gibbs Free Energy= 0.128846 Sum of electronic and zero-point Energies= -497.698996 Sum of electronic and thermal Energies= -497.688089 Sum of electronic and thermal Enthalpies= -497.687144 Sum of electronic and thermal Free Energies= -497.736339 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.130 38.300 103.538 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.525 Vibrational 109.352 32.338 32.022 Vibration 1 0.595 1.979 4.996 Vibration 2 0.597 1.971 4.273 Vibration 3 0.610 1.929 3.030 Vibration 4 0.617 1.907 2.719 Vibration 5 0.621 1.892 2.560 Vibration 6 0.651 1.798 1.895 Vibration 7 0.657 1.779 1.801 Vibration 8 0.670 1.741 1.644 Vibration 9 0.680 1.711 1.534 Vibration 10 0.694 1.671 1.408 Vibration 11 0.726 1.578 1.173 Vibration 12 0.730 1.567 1.149 Vibration 13 0.818 1.339 0.766 Vibration 14 0.838 1.290 0.704 Vibration 15 0.924 1.101 0.508 Q Log10(Q) Ln(Q) Total Bot 0.543275D-59 -59.264980 -136.462660 Total V=0 0.150202D+18 17.176676 39.550758 Vib (Bot) 0.696072D-73 -73.157346 -168.451014 Vib (Bot) 1 0.452712D+01 0.655822 1.510086 Vib (Bot) 2 0.313259D+01 0.495904 1.141862 Vib (Bot) 3 0.164041D+01 0.214953 0.494947 Vib (Bot) 4 0.138682D+01 0.142020 0.327012 Vib (Bot) 5 0.127061D+01 0.104013 0.239498 Vib (Bot) 6 0.864937D+00 -0.063016 -0.145099 Vib (Bot) 7 0.816229D+00 -0.088188 -0.203061 Vib (Bot) 8 0.738657D+00 -0.131557 -0.302922 Vib (Bot) 9 0.686693D+00 -0.163237 -0.375867 Vib (Bot) 10 0.630009D+00 -0.200653 -0.462021 Vib (Bot) 11 0.530073D+00 -0.275664 -0.634741 Vib (Bot) 12 0.520166D+00 -0.283858 -0.653608 Vib (Bot) 13 0.369895D+00 -0.431921 -0.994535 Vib (Bot) 14 0.346272D+00 -0.460582 -1.060530 Vib (Bot) 15 0.271551D+00 -0.566149 -1.303606 Vib (V=0) 0.192447D+04 3.284310 7.562404 Vib (V=0) 1 0.505465D+01 0.703691 1.620309 Vib (V=0) 2 0.367225D+01 0.564932 1.300804 Vib (V=0) 3 0.221492D+01 0.345358 0.795216 Vib (V=0) 4 0.197420D+01 0.295391 0.680163 Vib (V=0) 5 0.186545D+01 0.270784 0.623502 Vib (V=0) 6 0.149906D+01 0.175818 0.404837 Vib (V=0) 7 0.145720D+01 0.163519 0.376516 Vib (V=0) 8 0.139197D+01 0.143630 0.330721 Vib (V=0) 9 0.134944D+01 0.130154 0.299690 Vib (V=0) 10 0.130431D+01 0.115380 0.265673 Vib (V=0) 11 0.122868D+01 0.089439 0.205942 Vib (V=0) 12 0.122151D+01 0.086896 0.200085 Vib (V=0) 13 0.112195D+01 0.049974 0.115069 Vib (V=0) 14 0.110820D+01 0.044617 0.102735 Vib (V=0) 15 0.106898D+01 0.028970 0.066706 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.632503D+06 5.801063 13.357440 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000010920 -0.000000970 -0.000006330 2 6 -0.000013504 0.000001553 -0.000019171 3 1 0.000002753 0.000008605 0.000005106 4 1 0.000008946 -0.000005666 0.000001188 5 6 0.000006980 0.000021338 0.000032829 6 1 -0.000011215 -0.000016496 -0.000009907 7 6 0.000011166 -0.000012993 -0.000012279 8 1 -0.000002566 -0.000008647 0.000009677 9 1 0.000002383 0.000005628 0.000001990 10 6 -0.000012576 -0.000008777 -0.000016678 11 1 0.000002746 0.000005823 -0.000002294 12 6 0.000003474 0.000001893 0.000027940 13 1 -0.000003276 0.000003541 0.000001834 14 1 0.000001356 0.000014886 -0.000002129 15 1 -0.000013565 -0.000000270 -0.000007846 16 8 0.000033582 -0.000017316 -0.000027481 17 8 -0.000024971 0.000054446 0.000019982 18 1 0.000004508 -0.000048476 0.000010479 19 8 0.000024259 0.000084611 -0.000061395 20 8 -0.000009562 -0.000082714 0.000054485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084611 RMS 0.000024358 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098996 RMS 0.000014391 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 --- 0.00193 0.00218 0.00279 0.00378 0.00646 Eigenvalues --- 0.00708 0.01109 0.03477 0.03743 0.03803 Eigenvalues --- 0.04118 0.04446 0.04459 0.04532 0.04635 Eigenvalues --- 0.05558 0.05698 0.06736 0.07007 0.07396 Eigenvalues --- 0.11265 0.12362 0.12524 0.13034 0.13504 Eigenvalues --- 0.14264 0.14447 0.17461 0.18223 0.19061 Eigenvalues --- 0.19374 0.20009 0.22158 0.25178 0.27255 Eigenvalues --- 0.28738 0.30022 0.31176 0.32360 0.33128 Eigenvalues --- 0.33644 0.33801 0.33958 0.34347 0.34413 Eigenvalues --- 0.34471 0.34840 0.35007 0.35110 0.35297 Eigenvalues --- 0.35954 0.43508 0.52523 0.53249 Angle between quadratic step and forces= 79.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047604 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05981 -0.00001 0.00000 -0.00002 -0.00002 2.05979 R2 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06191 R3 2.05524 -0.00001 0.00000 -0.00002 -0.00002 2.05522 R4 2.86705 -0.00001 0.00000 -0.00005 -0.00005 2.86700 R5 2.06708 -0.00002 0.00000 -0.00008 -0.00008 2.06700 R6 2.88052 0.00001 0.00000 0.00002 0.00002 2.88054 R7 2.69661 -0.00001 0.00000 0.00000 0.00000 2.69661 R8 2.05977 -0.00001 0.00000 -0.00004 -0.00004 2.05973 R9 2.06432 -0.00001 0.00000 -0.00002 -0.00002 2.06430 R10 2.86732 -0.00001 0.00000 -0.00006 -0.00006 2.86727 R11 2.05906 -0.00001 0.00000 -0.00002 -0.00002 2.05904 R12 2.86024 -0.00002 0.00000 -0.00008 -0.00008 2.86016 R13 2.76846 0.00000 0.00000 0.00007 0.00007 2.76853 R14 2.05744 0.00000 0.00000 0.00001 0.00001 2.05745 R15 2.05867 -0.00001 0.00000 -0.00003 -0.00003 2.05864 R16 2.05749 -0.00002 0.00000 -0.00005 -0.00005 2.05743 R17 2.68884 0.00003 0.00000 0.00017 0.00017 2.68901 R18 1.81905 -0.00005 0.00000 -0.00010 -0.00010 1.81895 R19 2.45719 -0.00010 0.00000 -0.00022 -0.00022 2.45698 A1 1.90210 0.00000 0.00000 -0.00003 -0.00003 1.90207 A2 1.88197 -0.00001 0.00000 -0.00006 -0.00006 1.88191 A3 1.93228 0.00000 0.00000 0.00001 0.00001 1.93230 A4 1.89704 0.00000 0.00000 0.00001 0.00001 1.89705 A5 1.93141 0.00000 0.00000 0.00001 0.00001 1.93142 A6 1.91798 0.00001 0.00000 0.00005 0.00005 1.91804 A7 1.91801 0.00000 0.00000 0.00006 0.00006 1.91807 A8 1.99404 0.00001 0.00000 0.00002 0.00002 1.99405 A9 1.94459 -0.00001 0.00000 -0.00010 -0.00010 1.94448 A10 1.91319 0.00000 0.00000 0.00008 0.00008 1.91327 A11 1.88905 0.00000 0.00000 -0.00005 -0.00005 1.88900 A12 1.79965 0.00000 0.00000 -0.00001 -0.00001 1.79964 A13 1.90611 0.00000 0.00000 -0.00004 -0.00004 1.90607 A14 1.89745 0.00000 0.00000 0.00002 0.00002 1.89746 A15 2.00294 0.00001 0.00000 0.00001 0.00001 2.00295 A16 1.87506 0.00000 0.00000 0.00001 0.00001 1.87506 A17 1.90209 0.00000 0.00000 0.00002 0.00002 1.90211 A18 1.87603 0.00000 0.00000 -0.00001 -0.00001 1.87602 A19 1.93552 -0.00001 0.00000 0.00001 0.00001 1.93553 A20 1.97518 0.00000 0.00000 0.00003 0.00003 1.97520 A21 1.93183 0.00002 0.00000 0.00007 0.00007 1.93190 A22 1.92700 0.00001 0.00000 0.00009 0.00009 1.92709 A23 1.76806 0.00000 0.00000 -0.00002 -0.00002 1.76804 A24 1.91547 -0.00002 0.00000 -0.00019 -0.00019 1.91528 A25 1.92592 -0.00001 0.00000 -0.00013 -0.00013 1.92579 A26 1.91170 0.00000 0.00000 0.00009 0.00009 1.91178 A27 1.93301 0.00000 0.00000 0.00005 0.00005 1.93306 A28 1.89660 0.00000 0.00000 -0.00008 -0.00008 1.89652 A29 1.90160 0.00000 0.00000 0.00004 0.00004 1.90163 A30 1.89436 0.00000 0.00000 0.00004 0.00004 1.89439 A31 1.89302 -0.00004 0.00000 -0.00019 -0.00019 1.89284 A32 1.76840 -0.00001 0.00000 -0.00015 -0.00015 1.76825 A33 1.96362 0.00001 0.00000 0.00007 0.00007 1.96369 D1 -0.92917 0.00000 0.00000 -0.00007 -0.00007 -0.92924 D2 1.22952 0.00000 0.00000 0.00010 0.00010 1.22961 D3 -3.02286 0.00000 0.00000 0.00002 0.00002 -3.02284 D4 -3.04009 0.00000 0.00000 -0.00005 -0.00005 -3.04014 D5 -0.88140 0.00000 0.00000 0.00012 0.00012 -0.88128 D6 1.14941 0.00000 0.00000 0.00004 0.00004 1.14945 D7 1.14789 -0.00001 0.00000 -0.00011 -0.00011 1.14778 D8 -2.97660 0.00000 0.00000 0.00006 0.00006 -2.97655 D9 -0.94580 0.00000 0.00000 -0.00001 -0.00001 -0.94581 D10 3.13584 -0.00001 0.00000 -0.00024 -0.00024 3.13559 D11 1.09489 -0.00001 0.00000 -0.00024 -0.00024 1.09465 D12 -1.00606 -0.00001 0.00000 -0.00025 -0.00025 -1.00631 D13 -0.98607 0.00000 0.00000 -0.00009 -0.00009 -0.98616 D14 -3.02702 0.00000 0.00000 -0.00008 -0.00008 -3.02710 D15 1.15521 0.00000 0.00000 -0.00009 -0.00009 1.15513 D16 1.02271 0.00000 0.00000 -0.00012 -0.00012 1.02259 D17 -1.01824 0.00000 0.00000 -0.00011 -0.00011 -1.01836 D18 -3.11919 0.00000 0.00000 -0.00012 -0.00012 -3.11931 D19 1.16199 0.00000 0.00000 0.00018 0.00018 1.16216 D20 -0.94873 0.00000 0.00000 0.00020 0.00020 -0.94853 D21 -2.97478 0.00000 0.00000 0.00014 0.00014 -2.97465 D22 1.00486 0.00000 0.00000 0.00024 0.00024 1.00510 D23 -3.10173 0.00001 0.00000 0.00039 0.00039 -3.10134 D24 -0.94323 -0.00001 0.00000 0.00022 0.00022 -0.94301 D25 -3.13488 0.00000 0.00000 0.00021 0.00021 -3.13467 D26 -0.95829 0.00001 0.00000 0.00036 0.00036 -0.95793 D27 1.20022 -0.00001 0.00000 0.00018 0.00018 1.20040 D28 -1.10788 0.00000 0.00000 0.00022 0.00022 -1.10765 D29 1.06872 0.00001 0.00000 0.00037 0.00037 1.06909 D30 -3.05596 -0.00001 0.00000 0.00020 0.00020 -3.05577 D31 1.02083 0.00000 0.00000 0.00108 0.00108 1.02192 D32 -1.06638 0.00001 0.00000 0.00121 0.00121 -1.06517 D33 3.12795 0.00000 0.00000 0.00107 0.00107 3.12903 D34 -3.08115 0.00000 0.00000 0.00119 0.00119 -3.07996 D35 1.11482 0.00001 0.00000 0.00132 0.00132 1.11614 D36 -0.97403 0.00000 0.00000 0.00118 0.00118 -0.97285 D37 -1.14662 0.00000 0.00000 0.00112 0.00112 -1.14551 D38 3.04935 0.00000 0.00000 0.00124 0.00124 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79172\\0.00001092,0.00000097,0.00000633,0.00001350,-0.00000155,0.00001 917,-0.00000275,-0.00000861,-0.00000511,-0.00000895,0.00000567,-0.0000 0119,-0.00000698,-0.00002134,-0.00003283,0.00001121,0.00001650,0.00000 991,-0.00001117,0.00001299,0.00001228,0.00000257,0.00000865,-0.0000096 8,-0.00000238,-0.00000563,-0.00000199,0.00001258,0.00000878,0.00001668 ,-0.00000275,-0.00000582,0.00000229,-0.00000347,-0.00000189,-0.0000279 4,0.00000328,-0.00000354,-0.00000183,-0.00000136,-0.00001489,0.0000021 3,0.00001357,0.00000027,0.00000785,-0.00003358,0.00001732,0.00002748,0 .00002497,-0.00005445,-0.00001998,-0.00000451,0.00004848,-0.00001048,- 0.00002426,-0.00008461,0.00006140,0.00000956,0.00008271,-0.00005449\\\ @ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 3 days 1 hours 12 minutes 58.8 seconds. 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