Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8148188/Gau-26283.inp" -scrdir="/scratch/8148188/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 26288. 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 22-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-15-2ts32.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 6 -1.56291 -1.97221 0.2149 1 -0.83378 -2.64971 0.66912 1 -2.51918 -2.08515 0.73496 1 -1.7018 -2.25715 -0.83418 6 -1.07283 -0.53619 0.32481 1 -0.98521 -0.22199 1.37245 6 0.29385 -0.28761 -0.3986 1 0.2357 -0.74881 -1.39249 6 0.63157 1.19066 -0.51902 1 -0.64253 1.69548 -0.36598 1 0.87644 1.51276 -1.53403 6 1.44333 1.8396 0.57459 1 2.4786 1.47085 0.55581 1 1.47014 2.92704 0.44428 1 1.03911 1.6188 1.56868 8 -2.0481 0.28313 -0.32086 8 -1.76478 1.6402 -0.01078 1 2.65189 -1.9524 -0.44079 8 1.23864 -1.01669 0.39845 8 2.51581 -0.99604 -0.31156 Add virtual bond connecting atoms O17 and H10 Dist= 2.23D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.094 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0944 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0959 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5213 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0972 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5662 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4281 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0972 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5211 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4351 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0927 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5087 calculate D2E/DX2 analytically ! ! R13 R(10,17) 1.1784 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0991 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0955 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0956 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4206 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9746 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4614 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.7322 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.7164 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.868 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5009 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.1554 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.8181 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.408 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 113.4254 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 106.7919 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.0188 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.7803 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 107.2199 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.7844 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.6161 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 103.7281 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.3986 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 108.9314 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 113.049 calculate D2E/DX2 analytically ! ! A19 A(7,9,11) 114.1898 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 118.6922 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 115.213 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 110.4935 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 110.7264 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 111.871 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 107.9341 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.1814 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 108.4811 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 108.2511 calculate D2E/DX2 analytically ! ! A29 A(10,17,16) 99.7271 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 107.358 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 99.9381 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -63.0859 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 60.3728 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 178.2608 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 56.675 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -179.8663 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -61.9783 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 176.7537 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -59.7876 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 58.1003 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 46.5657 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 168.5821 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -68.8447 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 171.3234 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -66.6602 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 55.913 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -71.0736 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 50.9427 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 173.5159 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 168.6024 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 48.25 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -69.5086 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,11) -127.6047 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) 91.2984 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,11) -7.0783 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) -148.1753 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,11) 115.2248 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) -25.8722 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) 172.1292 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) 57.535 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) -65.5845 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 69.8062 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) -170.6623 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -49.5241 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) -70.9083 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,14) 48.6232 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,15) 169.7614 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,10) 54.7595 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) -119.6666 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562905 -1.972214 0.214902 2 1 0 -0.833782 -2.649710 0.669115 3 1 0 -2.519183 -2.085155 0.734961 4 1 0 -1.701799 -2.257147 -0.834178 5 6 0 -1.072829 -0.536193 0.324814 6 1 0 -0.985207 -0.221990 1.372450 7 6 0 0.293846 -0.287607 -0.398600 8 1 0 0.235700 -0.748806 -1.392486 9 6 0 0.631572 1.190659 -0.519015 10 1 0 -0.642527 1.695478 -0.365978 11 1 0 0.876438 1.512757 -1.534027 12 6 0 1.443329 1.839601 0.574593 13 1 0 2.478605 1.470849 0.555810 14 1 0 1.470139 2.927037 0.444281 15 1 0 1.039111 1.618804 1.568684 16 8 0 -2.048103 0.283128 -0.320862 17 8 0 -1.764779 1.640198 -0.010780 18 1 0 2.651892 -1.952401 -0.440787 19 8 0 1.238642 -1.016687 0.398450 20 8 0 2.515808 -0.996038 -0.311558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094043 0.000000 3 H 1.094388 1.778661 0.000000 4 H 1.095923 1.779733 1.777609 0.000000 5 C 1.521319 2.154679 2.158574 2.168075 0.000000 6 H 2.176450 2.532081 2.496169 3.086191 1.097243 7 C 2.581048 2.826852 3.525517 2.837502 1.566181 8 H 2.704700 3.001237 3.728437 2.518075 2.169463 9 C 3.918945 4.278709 4.714941 4.175083 2.568861 10 H 3.825766 4.470867 4.362005 4.118800 2.375439 11 H 4.599366 5.010471 5.442749 4.620527 3.384247 12 C 4.867931 5.034688 5.579510 5.353486 3.469559 13 H 5.320217 5.288076 6.136379 5.771118 4.085861 14 H 5.766683 6.038105 6.412586 6.210589 4.298246 15 H 4.636661 4.747332 5.203447 5.320651 3.263666 16 O 2.368339 3.325082 2.635421 2.614654 1.428056 17 O 3.625080 4.442108 3.873436 3.983874 2.308267 18 H 4.265540 3.723982 5.304717 4.382037 4.057750 19 O 2.965702 2.652351 3.921239 3.421156 2.362032 20 O 4.226817 3.862137 5.256664 4.433028 3.673519 6 7 8 9 10 6 H 0.000000 7 C 2.185612 0.000000 8 H 3.068065 1.097221 0.000000 9 C 2.861327 1.521128 2.163606 0.000000 10 H 2.610794 2.193282 2.792763 1.378982 0.000000 11 H 3.862988 2.206789 2.354835 1.092683 1.924832 12 C 3.283979 2.606421 3.468086 1.508660 2.292649 13 H 3.940888 2.962472 3.708551 2.155293 3.262149 14 H 4.099584 3.525344 4.290615 2.155491 2.576163 15 H 2.743154 2.839019 3.875510 2.169766 2.564508 16 O 2.062086 2.411744 2.725623 2.836113 1.993091 17 O 2.447203 2.846888 3.408573 2.490559 1.178419 18 H 4.417085 2.886815 2.862229 3.737197 4.915874 19 O 2.554550 1.435091 2.070049 2.466303 3.388065 20 O 3.961330 2.333788 2.535433 2.893964 4.149976 11 12 13 14 15 11 H 0.000000 12 C 2.207820 0.000000 13 H 2.633650 1.099148 0.000000 14 H 2.503272 1.095544 1.774803 0.000000 15 H 3.108782 1.095610 1.766337 1.778072 0.000000 16 O 3.396571 3.926136 4.761336 4.466959 3.858148 17 O 3.051647 3.267167 4.284392 3.511087 3.218224 18 H 4.044098 4.107420 3.569576 5.097921 4.403696 19 O 3.203708 2.869025 2.783901 3.950778 2.890514 20 O 3.236668 3.158532 2.615195 4.129798 3.543070 16 17 18 19 20 16 O 0.000000 17 O 1.420585 0.000000 18 H 5.205951 5.709523 0.000000 19 O 3.606885 4.030762 1.891337 0.000000 20 O 4.739793 5.036232 0.974602 1.461400 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 6 0 -1.562905 -1.972214 0.214902 2 1 0 -0.833782 -2.649710 0.669115 3 1 0 -2.519183 -2.085155 0.734961 4 1 0 -1.701799 -2.257147 -0.834178 5 6 0 -1.072829 -0.536193 0.324814 6 1 0 -0.985207 -0.221990 1.372450 7 6 0 0.293846 -0.287607 -0.398600 8 1 0 0.235700 -0.748806 -1.392486 9 6 0 0.631572 1.190659 -0.519015 10 1 0 -0.642527 1.695478 -0.365978 11 1 0 0.876438 1.512757 -1.534027 12 6 0 1.443329 1.839601 0.574593 13 1 0 2.478605 1.470849 0.555810 14 1 0 1.470139 2.927037 0.444281 15 1 0 1.039111 1.618804 1.568684 16 8 0 -2.048103 0.283128 -0.320862 17 8 0 -1.764779 1.640198 -0.010780 18 1 0 2.651892 -1.952401 -0.440787 19 8 0 1.238642 -1.016687 0.398450 20 8 0 2.515808 -0.996038 -0.311558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0135137 1.3465016 0.8857516 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 508.5976751350 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 = 508.5858851179 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.48D-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) = -497.816157114 A.U. after 18 cycles NFock= 18 Conv=0.91D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7588, 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 0.85819552D+02 **** Warning!!: The largest beta MO coefficient is 0.78296421D+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 nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.77D-01 1.09D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.36D-03 2.17D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.76D-04 4.16D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 5.79D-06 4.28D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.08D-07 4.86D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.24D-09 4.33D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.88D-11 3.34D-07. 50 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.85D-13 3.54D-08. 17 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.52D-14 5.68D-09. 17 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.84D-14 1.42D-08. 12 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.85D-14 8.74D-09. 8 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.39D-14 6.03D-09. 8 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.27D-14 6.61D-09. 8 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 2.40D-14 6.83D-09. 8 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 8.24D-15 4.03D-09. 8 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 1.02D-14 4.98D-09. 8 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 9.59D-15 5.17D-09. 8 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 1.95D-14 7.15D-09. 7 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 5.94D-15 3.82D-09. 7 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 1.70D-14 5.94D-09. 4 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 4.32D-15 2.49D-09. 4 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 9.69D-15 5.41D-09. 4 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 1.72D-14 5.67D-09. 4 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 9.49D-15 3.77D-09. 4 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 2.12D-14 9.02D-09. 4 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 1.01D-14 5.21D-09. 4 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 1.32D-14 4.95D-09. 4 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 1.86D-14 6.14D-09. 4 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 8.10D-15 4.25D-09. 4 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 1.32D-14 5.32D-09. 4 vectors produced by pass 30 Test12= 7.31D-14 1.59D-09 XBig12= 5.92D-15 3.22D-09. 4 vectors produced by pass 31 Test12= 7.31D-14 1.59D-09 XBig12= 2.60D-14 7.09D-09. 4 vectors produced by pass 32 Test12= 7.31D-14 1.59D-09 XBig12= 1.55D-14 4.89D-09. 4 vectors produced by pass 33 Test12= 7.31D-14 1.59D-09 XBig12= 1.38D-14 5.93D-09. 4 vectors produced by pass 34 Test12= 7.31D-14 1.59D-09 XBig12= 8.11D-15 5.10D-09. 4 vectors produced by pass 35 Test12= 7.31D-14 1.59D-09 XBig12= 1.13D-14 4.35D-09. 4 vectors produced by pass 36 Test12= 7.31D-14 1.59D-09 XBig12= 6.02D-15 3.18D-09. 4 vectors produced by pass 37 Test12= 7.31D-14 1.59D-09 XBig12= 1.20D-14 4.64D-09. 4 vectors produced by pass 38 Test12= 7.31D-14 1.59D-09 XBig12= 1.38D-14 5.47D-09. 4 vectors produced by pass 39 Test12= 7.31D-14 1.59D-09 XBig12= 8.53D-15 4.00D-09. 4 vectors produced by pass 40 Test12= 7.31D-14 1.59D-09 XBig12= 1.13D-14 4.54D-09. 4 vectors produced by pass 41 Test12= 7.31D-14 1.59D-09 XBig12= 2.19D-14 6.95D-09. 4 vectors produced by pass 42 Test12= 7.31D-14 1.59D-09 XBig12= 1.37D-14 5.24D-09. 4 vectors produced by pass 43 Test12= 7.31D-14 1.59D-09 XBig12= 1.35D-14 5.61D-09. 3 vectors produced by pass 44 Test12= 7.31D-14 1.59D-09 XBig12= 4.41D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 664 with 63 vectors. 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 -- -19.33154 -19.32672 -19.32035 -19.30880 -10.36265 Alpha occ. eigenvalues -- -10.36068 -10.32169 -10.29153 -10.28933 -1.23696 Alpha occ. eigenvalues -- -1.23012 -1.03942 -0.99624 -0.90101 -0.85062 Alpha occ. eigenvalues -- -0.79531 -0.71953 -0.68960 -0.62994 -0.62666 Alpha occ. eigenvalues -- -0.59188 -0.58142 -0.55525 -0.54392 -0.52285 Alpha occ. eigenvalues -- -0.51044 -0.49854 -0.48508 -0.47265 -0.46596 Alpha occ. eigenvalues -- -0.44712 -0.44345 -0.41895 -0.41258 -0.37247 Alpha occ. eigenvalues -- -0.35492 -0.30893 Alpha virt. eigenvalues -- 0.02496 0.03485 0.03804 0.04009 0.05297 Alpha virt. eigenvalues -- 0.05572 0.05602 0.05935 0.07344 0.07597 Alpha virt. eigenvalues -- 0.08048 0.08185 0.09948 0.10343 0.10624 Alpha virt. eigenvalues -- 0.11230 0.11533 0.11956 0.12559 0.13210 Alpha virt. eigenvalues -- 0.13473 0.13695 0.14335 0.14855 0.15151 Alpha virt. eigenvalues -- 0.15319 0.16054 0.16499 0.17248 0.17527 Alpha virt. eigenvalues -- 0.18231 0.18782 0.19213 0.20418 0.20928 Alpha virt. eigenvalues -- 0.21396 0.21670 0.22422 0.22481 0.23274 Alpha virt. eigenvalues -- 0.23484 0.23691 0.23891 0.24844 0.25133 Alpha virt. eigenvalues -- 0.25434 0.26035 0.27118 0.27697 0.27980 Alpha virt. eigenvalues -- 0.28161 0.28799 0.29498 0.30346 0.30769 Alpha virt. eigenvalues -- 0.30840 0.31357 0.32389 0.32923 0.33588 Alpha virt. eigenvalues -- 0.34254 0.34496 0.35009 0.35378 0.35473 Alpha virt. eigenvalues -- 0.36391 0.36666 0.37715 0.37964 0.38250 Alpha virt. eigenvalues -- 0.38861 0.38940 0.39519 0.39689 0.39973 Alpha virt. eigenvalues -- 0.40533 0.40963 0.41416 0.41723 0.42186 Alpha virt. eigenvalues -- 0.42860 0.43441 0.43690 0.44093 0.44416 Alpha virt. eigenvalues -- 0.44532 0.46255 0.46380 0.46929 0.47585 Alpha virt. eigenvalues -- 0.48036 0.48409 0.49477 0.50016 0.50194 Alpha virt. eigenvalues -- 0.51166 0.51903 0.51928 0.52474 0.52909 Alpha virt. eigenvalues -- 0.53435 0.53828 0.54650 0.55292 0.56032 Alpha virt. eigenvalues -- 0.56625 0.56890 0.57797 0.57962 0.58111 Alpha virt. eigenvalues -- 0.58836 0.59498 0.59687 0.60335 0.61093 Alpha virt. eigenvalues -- 0.62022 0.62773 0.63568 0.63778 0.64565 Alpha virt. eigenvalues -- 0.65221 0.66688 0.67012 0.68189 0.69196 Alpha virt. eigenvalues -- 0.70487 0.71117 0.72319 0.72625 0.72919 Alpha virt. eigenvalues -- 0.73848 0.74549 0.75139 0.75267 0.76287 Alpha virt. eigenvalues -- 0.77524 0.78073 0.79123 0.79365 0.80095 Alpha virt. eigenvalues -- 0.80966 0.81382 0.81949 0.82766 0.83026 Alpha virt. eigenvalues -- 0.83648 0.84156 0.84817 0.85268 0.86500 Alpha virt. eigenvalues -- 0.86961 0.87379 0.87842 0.88554 0.89676 Alpha virt. eigenvalues -- 0.90412 0.90679 0.91251 0.91633 0.92712 Alpha virt. eigenvalues -- 0.93683 0.94137 0.94519 0.95266 0.95878 Alpha virt. eigenvalues -- 0.96289 0.96762 0.97218 0.98217 0.98379 Alpha virt. eigenvalues -- 0.99022 0.99442 1.00270 1.00601 1.01678 Alpha virt. eigenvalues -- 1.02421 1.02924 1.03249 1.03983 1.04570 Alpha virt. eigenvalues -- 1.05333 1.06087 1.06962 1.07910 1.08847 Alpha virt. eigenvalues -- 1.09047 1.09836 1.10353 1.11328 1.11788 Alpha virt. eigenvalues -- 1.12476 1.13301 1.13716 1.13973 1.15292 Alpha virt. eigenvalues -- 1.15937 1.16855 1.17302 1.17629 1.18337 Alpha virt. eigenvalues -- 1.18856 1.21424 1.21675 1.22348 1.22821 Alpha virt. eigenvalues -- 1.23671 1.25332 1.25557 1.25985 1.26557 Alpha virt. eigenvalues -- 1.27363 1.28565 1.29393 1.30192 1.31193 Alpha virt. eigenvalues -- 1.31395 1.32464 1.32834 1.33596 1.34026 Alpha virt. eigenvalues -- 1.34281 1.35445 1.36375 1.36714 1.38768 Alpha virt. eigenvalues -- 1.39177 1.39382 1.41467 1.41821 1.42870 Alpha virt. eigenvalues -- 1.43331 1.44372 1.45209 1.45846 1.46405 Alpha virt. eigenvalues -- 1.47501 1.48137 1.48811 1.49597 1.50299 Alpha virt. eigenvalues -- 1.51175 1.51834 1.52527 1.53400 1.54161 Alpha virt. eigenvalues -- 1.54525 1.55297 1.55781 1.56569 1.56831 Alpha virt. eigenvalues -- 1.58414 1.58741 1.60266 1.60948 1.61410 Alpha virt. eigenvalues -- 1.62051 1.62462 1.62743 1.63558 1.64392 Alpha virt. eigenvalues -- 1.64760 1.65308 1.66328 1.67113 1.67736 Alpha virt. eigenvalues -- 1.69728 1.70470 1.70703 1.71379 1.72549 Alpha virt. eigenvalues -- 1.72892 1.74746 1.75619 1.75804 1.76026 Alpha virt. eigenvalues -- 1.76509 1.77486 1.79094 1.79184 1.79435 Alpha virt. eigenvalues -- 1.81065 1.81322 1.82285 1.84026 1.84822 Alpha virt. eigenvalues -- 1.86526 1.86892 1.87510 1.89231 1.89639 Alpha virt. eigenvalues -- 1.91191 1.92492 1.93088 1.94282 1.95415 Alpha virt. eigenvalues -- 1.96486 1.97459 1.98495 1.99094 2.00646 Alpha virt. eigenvalues -- 2.01502 2.03216 2.03785 2.04817 2.05186 Alpha virt. eigenvalues -- 2.06789 2.08644 2.09058 2.10058 2.11223 Alpha virt. eigenvalues -- 2.12076 2.12654 2.13987 2.14991 2.15437 Alpha virt. eigenvalues -- 2.17384 2.17511 2.18681 2.20381 2.20798 Alpha virt. eigenvalues -- 2.22887 2.23527 2.24735 2.25674 2.27044 Alpha virt. eigenvalues -- 2.28386 2.29245 2.31388 2.32721 2.33123 Alpha virt. eigenvalues -- 2.34318 2.35083 2.35646 2.36378 2.38736 Alpha virt. eigenvalues -- 2.40417 2.40948 2.41293 2.42518 2.44951 Alpha virt. eigenvalues -- 2.46006 2.47180 2.49546 2.51669 2.52686 Alpha virt. eigenvalues -- 2.54205 2.55530 2.56284 2.56932 2.58524 Alpha virt. eigenvalues -- 2.59867 2.62119 2.64373 2.65970 2.66777 Alpha virt. eigenvalues -- 2.69023 2.69864 2.73170 2.75074 2.76556 Alpha virt. eigenvalues -- 2.78688 2.81300 2.82306 2.83433 2.83918 Alpha virt. eigenvalues -- 2.85506 2.86970 2.88704 2.90444 2.91806 Alpha virt. eigenvalues -- 2.94427 2.98306 2.99330 3.00644 3.01513 Alpha virt. eigenvalues -- 3.02736 3.03985 3.07074 3.08824 3.10914 Alpha virt. eigenvalues -- 3.12717 3.15206 3.18018 3.20039 3.20812 Alpha virt. eigenvalues -- 3.22942 3.24219 3.24973 3.26591 3.28499 Alpha virt. eigenvalues -- 3.29263 3.30442 3.33341 3.33882 3.35660 Alpha virt. eigenvalues -- 3.37033 3.38882 3.40211 3.42580 3.43002 Alpha virt. eigenvalues -- 3.44934 3.45820 3.46106 3.46314 3.47968 Alpha virt. eigenvalues -- 3.49019 3.50897 3.52229 3.53476 3.54630 Alpha virt. eigenvalues -- 3.55739 3.56314 3.58004 3.59333 3.61142 Alpha virt. eigenvalues -- 3.61974 3.62671 3.63558 3.67019 3.67321 Alpha virt. eigenvalues -- 3.68192 3.70210 3.72363 3.72486 3.73992 Alpha virt. eigenvalues -- 3.74864 3.76197 3.77087 3.78407 3.79011 Alpha virt. eigenvalues -- 3.80973 3.83344 3.84181 3.86318 3.87120 Alpha virt. eigenvalues -- 3.88281 3.89278 3.90620 3.93841 3.94337 Alpha virt. eigenvalues -- 3.96787 3.96990 3.97653 3.99899 4.00629 Alpha virt. eigenvalues -- 4.01827 4.03296 4.05067 4.05189 4.05762 Alpha virt. eigenvalues -- 4.06810 4.07261 4.08246 4.09895 4.11922 Alpha virt. eigenvalues -- 4.13480 4.14769 4.15265 4.16255 4.18360 Alpha virt. eigenvalues -- 4.20690 4.22148 4.23346 4.24358 4.25209 Alpha virt. eigenvalues -- 4.26850 4.27903 4.29689 4.30726 4.31563 Alpha virt. eigenvalues -- 4.33350 4.35296 4.37155 4.37480 4.39274 Alpha virt. eigenvalues -- 4.40192 4.44454 4.45530 4.45952 4.47081 Alpha virt. eigenvalues -- 4.48817 4.49990 4.51688 4.55307 4.55934 Alpha virt. eigenvalues -- 4.57161 4.58901 4.59480 4.60641 4.62528 Alpha virt. eigenvalues -- 4.63750 4.64580 4.66309 4.67402 4.68315 Alpha virt. eigenvalues -- 4.70688 4.71739 4.74585 4.75505 4.76717 Alpha virt. eigenvalues -- 4.81577 4.82784 4.84226 4.85851 4.87827 Alpha virt. eigenvalues -- 4.87995 4.90381 4.90701 4.91625 4.94526 Alpha virt. eigenvalues -- 4.96654 4.97776 4.98708 5.00193 5.01594 Alpha virt. eigenvalues -- 5.02988 5.05251 5.06013 5.06678 5.09439 Alpha virt. eigenvalues -- 5.10486 5.12206 5.13024 5.15661 5.17138 Alpha virt. eigenvalues -- 5.17251 5.19191 5.21553 5.23335 5.24325 Alpha virt. eigenvalues -- 5.25798 5.25913 5.29323 5.31140 5.32751 Alpha virt. eigenvalues -- 5.35937 5.36523 5.39546 5.40590 5.44977 Alpha virt. eigenvalues -- 5.45230 5.49953 5.50181 5.50758 5.56290 Alpha virt. eigenvalues -- 5.57823 5.61654 5.62177 5.63654 5.65978 Alpha virt. eigenvalues -- 5.69777 5.74348 5.77672 5.79891 5.85564 Alpha virt. eigenvalues -- 5.87562 5.90945 5.92798 5.93815 5.94216 Alpha virt. eigenvalues -- 6.00233 6.02510 6.04299 6.12449 6.17165 Alpha virt. eigenvalues -- 6.24170 6.27978 6.29264 6.31890 6.35628 Alpha virt. eigenvalues -- 6.37055 6.41201 6.42706 6.45223 6.50232 Alpha virt. eigenvalues -- 6.50962 6.52514 6.56043 6.57368 6.57981 Alpha virt. eigenvalues -- 6.62881 6.65591 6.66302 6.69869 6.71225 Alpha virt. eigenvalues -- 6.73390 6.76138 6.79455 6.80842 6.83666 Alpha virt. eigenvalues -- 6.86166 6.89871 6.91319 6.95721 6.96204 Alpha virt. eigenvalues -- 6.98436 6.99583 7.03277 7.05296 7.07587 Alpha virt. eigenvalues -- 7.08753 7.10054 7.14329 7.17897 7.21841 Alpha virt. eigenvalues -- 7.22746 7.29853 7.33461 7.39049 7.46279 Alpha virt. eigenvalues -- 7.49585 7.54576 7.58471 7.67164 7.80083 Alpha virt. eigenvalues -- 7.82216 7.93157 7.99547 8.13471 8.30095 Alpha virt. eigenvalues -- 8.41111 14.17100 14.60257 14.99222 15.57027 Alpha virt. eigenvalues -- 17.04355 17.42909 17.91056 18.30635 18.61150 Beta occ. eigenvalues -- -19.33072 -19.32670 -19.31916 -19.29879 -10.36290 Beta occ. eigenvalues -- -10.36027 -10.31389 -10.29154 -10.28964 -1.23509 Beta occ. eigenvalues -- -1.21946 -1.03727 -0.97975 -0.88735 -0.84543 Beta occ. eigenvalues -- -0.79329 -0.71271 -0.67907 -0.62449 -0.61890 Beta occ. eigenvalues -- -0.58189 -0.57642 -0.55257 -0.53028 -0.51632 Beta occ. eigenvalues -- -0.50346 -0.48906 -0.48268 -0.46800 -0.46266 Beta occ. eigenvalues -- -0.44351 -0.42843 -0.41360 -0.39798 -0.36863 Beta occ. eigenvalues -- -0.33938 Beta virt. eigenvalues -- -0.04863 0.02526 0.03546 0.03864 0.04056 Beta virt. eigenvalues -- 0.05359 0.05635 0.05650 0.06067 0.07384 Beta virt. eigenvalues -- 0.07713 0.08170 0.08263 0.10123 0.10505 Beta virt. eigenvalues -- 0.10711 0.11291 0.11645 0.12105 0.12764 Beta virt. eigenvalues -- 0.13315 0.13583 0.13752 0.14384 0.14914 Beta virt. eigenvalues -- 0.15229 0.15401 0.16181 0.16576 0.17329 Beta virt. eigenvalues -- 0.17638 0.18329 0.18990 0.19424 0.20611 Beta virt. eigenvalues -- 0.21062 0.21744 0.21864 0.22510 0.22618 Beta virt. eigenvalues -- 0.23378 0.23628 0.23818 0.23990 0.24918 Beta virt. eigenvalues -- 0.25225 0.25521 0.26250 0.27230 0.27918 Beta virt. eigenvalues -- 0.28107 0.28341 0.29217 0.29675 0.30458 Beta virt. eigenvalues -- 0.30938 0.30975 0.31475 0.32562 0.33030 Beta virt. eigenvalues -- 0.33674 0.34414 0.34582 0.35063 0.35448 Beta virt. eigenvalues -- 0.35586 0.36463 0.36757 0.37870 0.38178 Beta virt. eigenvalues -- 0.38384 0.38921 0.39037 0.39624 0.39845 Beta virt. eigenvalues -- 0.40194 0.40679 0.41126 0.41722 0.41807 Beta virt. eigenvalues -- 0.42390 0.43232 0.43686 0.43917 0.44140 Beta virt. eigenvalues -- 0.44491 0.44740 0.46345 0.46509 0.47096 Beta virt. eigenvalues -- 0.47842 0.48154 0.48456 0.49615 0.50126 Beta virt. eigenvalues -- 0.50234 0.51313 0.51963 0.52137 0.52624 Beta virt. eigenvalues -- 0.53048 0.53535 0.53922 0.54684 0.55358 Beta virt. eigenvalues -- 0.56179 0.56733 0.57147 0.57857 0.58164 Beta virt. eigenvalues -- 0.58424 0.58970 0.59613 0.59804 0.60533 Beta virt. eigenvalues -- 0.61182 0.62097 0.62854 0.63638 0.63853 Beta virt. eigenvalues -- 0.64659 0.65292 0.66940 0.67109 0.68256 Beta virt. eigenvalues -- 0.69413 0.70570 0.71160 0.72410 0.72644 Beta virt. eigenvalues -- 0.72967 0.74023 0.74628 0.75179 0.75416 Beta virt. eigenvalues -- 0.76502 0.77553 0.78110 0.79195 0.79431 Beta virt. eigenvalues -- 0.80219 0.81041 0.81445 0.82099 0.82810 Beta virt. eigenvalues -- 0.83090 0.83689 0.84282 0.84955 0.85348 Beta virt. eigenvalues -- 0.86586 0.87053 0.87492 0.87928 0.88667 Beta virt. eigenvalues -- 0.89747 0.90474 0.90744 0.91382 0.91682 Beta virt. eigenvalues -- 0.92760 0.93715 0.94236 0.94663 0.95392 Beta virt. eigenvalues -- 0.95968 0.96383 0.96845 0.97287 0.98280 Beta virt. eigenvalues -- 0.98494 0.99112 0.99614 1.00354 1.00657 Beta virt. eigenvalues -- 1.01806 1.02494 1.03021 1.03324 1.04086 Beta virt. eigenvalues -- 1.04593 1.05496 1.06132 1.07082 1.08008 Beta virt. eigenvalues -- 1.08964 1.09182 1.09877 1.10511 1.11443 Beta virt. eigenvalues -- 1.11855 1.12570 1.13427 1.13761 1.14161 Beta virt. eigenvalues -- 1.15362 1.15960 1.16899 1.17372 1.17719 Beta virt. eigenvalues -- 1.18450 1.18984 1.21518 1.21735 1.22392 Beta virt. eigenvalues -- 1.22890 1.23721 1.25351 1.25615 1.26028 Beta virt. eigenvalues -- 1.26662 1.27440 1.28621 1.29479 1.30307 Beta virt. eigenvalues -- 1.31269 1.31502 1.32516 1.32928 1.33632 Beta virt. eigenvalues -- 1.34076 1.34435 1.35554 1.36453 1.36809 Beta virt. eigenvalues -- 1.38795 1.39255 1.39472 1.41622 1.41883 Beta virt. eigenvalues -- 1.43021 1.43441 1.44466 1.45332 1.45939 Beta virt. eigenvalues -- 1.46498 1.47596 1.48376 1.48911 1.49715 Beta virt. eigenvalues -- 1.50384 1.51531 1.51963 1.52560 1.53424 Beta virt. eigenvalues -- 1.54261 1.54669 1.55406 1.55990 1.56735 Beta virt. eigenvalues -- 1.56923 1.58518 1.58785 1.60367 1.61098 Beta virt. eigenvalues -- 1.61506 1.62156 1.62617 1.62812 1.63668 Beta virt. eigenvalues -- 1.64477 1.64827 1.65448 1.66447 1.67363 Beta virt. eigenvalues -- 1.68029 1.69890 1.70638 1.71035 1.71438 Beta virt. eigenvalues -- 1.72684 1.73040 1.74867 1.75768 1.76083 Beta virt. eigenvalues -- 1.76240 1.76582 1.77616 1.79209 1.79380 Beta virt. eigenvalues -- 1.79640 1.81185 1.81489 1.82438 1.84126 Beta virt. eigenvalues -- 1.85009 1.86685 1.87016 1.87597 1.89451 Beta virt. eigenvalues -- 1.89810 1.91440 1.92773 1.93224 1.94415 Beta virt. eigenvalues -- 1.95602 1.96652 1.97592 1.98898 1.99326 Beta virt. eigenvalues -- 2.01022 2.01664 2.03518 2.03977 2.04942 Beta virt. eigenvalues -- 2.05287 2.06944 2.08854 2.09187 2.10167 Beta virt. eigenvalues -- 2.11302 2.12199 2.12891 2.14081 2.15214 Beta virt. eigenvalues -- 2.15844 2.17570 2.17805 2.18772 2.20623 Beta virt. eigenvalues -- 2.21136 2.23001 2.23734 2.24959 2.25803 Beta virt. eigenvalues -- 2.27145 2.28746 2.29462 2.31616 2.32952 Beta virt. eigenvalues -- 2.33494 2.34609 2.35586 2.35767 2.36856 Beta virt. eigenvalues -- 2.38955 2.40588 2.41138 2.41504 2.42750 Beta virt. eigenvalues -- 2.45174 2.46161 2.47453 2.49801 2.51848 Beta virt. eigenvalues -- 2.52914 2.54792 2.55783 2.56554 2.57254 Beta virt. eigenvalues -- 2.58833 2.60055 2.62429 2.64633 2.66076 Beta virt. eigenvalues -- 2.66931 2.69261 2.70091 2.73309 2.75247 Beta virt. eigenvalues -- 2.76674 2.78904 2.81520 2.82574 2.83697 Beta virt. eigenvalues -- 2.84147 2.85725 2.87176 2.88982 2.90733 Beta virt. eigenvalues -- 2.92001 2.94824 2.98685 2.99506 3.00937 Beta virt. eigenvalues -- 3.01907 3.03000 3.04410 3.07260 3.08964 Beta virt. eigenvalues -- 3.11216 3.12980 3.15386 3.18256 3.20379 Beta virt. eigenvalues -- 3.21050 3.23217 3.24469 3.25250 3.26859 Beta virt. eigenvalues -- 3.28861 3.29621 3.30887 3.33525 3.34069 Beta virt. eigenvalues -- 3.35863 3.37268 3.39116 3.40707 3.42768 Beta virt. eigenvalues -- 3.43189 3.45281 3.46170 3.46294 3.46619 Beta virt. eigenvalues -- 3.48502 3.49365 3.51062 3.52441 3.53800 Beta virt. eigenvalues -- 3.54956 3.56033 3.56491 3.58482 3.59502 Beta virt. eigenvalues -- 3.61253 3.62388 3.63102 3.63881 3.67395 Beta virt. eigenvalues -- 3.67544 3.68560 3.70469 3.72599 3.72638 Beta virt. eigenvalues -- 3.74199 3.75026 3.76382 3.77726 3.78801 Beta virt. eigenvalues -- 3.79423 3.81279 3.83513 3.84736 3.86692 Beta virt. eigenvalues -- 3.87607 3.88682 3.89733 3.91094 3.94037 Beta virt. eigenvalues -- 3.94461 3.97072 3.97622 3.98127 4.00253 Beta virt. eigenvalues -- 4.00776 4.02096 4.03718 4.05379 4.05507 Beta virt. eigenvalues -- 4.06207 4.07098 4.07616 4.08787 4.10187 Beta virt. eigenvalues -- 4.12249 4.13771 4.15087 4.15469 4.16391 Beta virt. eigenvalues -- 4.18505 4.20905 4.22981 4.23637 4.24576 Beta virt. eigenvalues -- 4.25470 4.27396 4.28140 4.29810 4.31078 Beta virt. eigenvalues -- 4.31904 4.33608 4.35463 4.37504 4.37887 Beta virt. eigenvalues -- 4.39499 4.40304 4.44631 4.45678 4.46096 Beta virt. eigenvalues -- 4.47275 4.48990 4.50175 4.51949 4.55499 Beta virt. eigenvalues -- 4.56135 4.57387 4.59075 4.59773 4.60940 Beta virt. eigenvalues -- 4.62662 4.63965 4.65110 4.66891 4.67642 Beta virt. eigenvalues -- 4.68608 4.71025 4.72060 4.74803 4.75690 Beta virt. eigenvalues -- 4.77080 4.81758 4.83011 4.84598 4.86102 Beta virt. eigenvalues -- 4.88013 4.88206 4.90679 4.90921 4.91832 Beta virt. eigenvalues -- 4.94796 4.96819 4.98020 4.99024 5.00364 Beta virt. eigenvalues -- 5.01760 5.03151 5.05504 5.06237 5.06806 Beta virt. eigenvalues -- 5.09703 5.10618 5.12376 5.13206 5.15827 Beta virt. eigenvalues -- 5.17366 5.17485 5.19439 5.21784 5.23557 Beta virt. eigenvalues -- 5.24521 5.25988 5.26221 5.29863 5.31444 Beta virt. eigenvalues -- 5.33015 5.36345 5.36784 5.39810 5.40742 Beta virt. eigenvalues -- 5.45272 5.45660 5.50192 5.50346 5.50967 Beta virt. eigenvalues -- 5.56534 5.58060 5.62031 5.62668 5.63920 Beta virt. eigenvalues -- 5.66386 5.70267 5.74715 5.78062 5.80399 Beta virt. eigenvalues -- 5.85825 5.88179 5.91140 5.92856 5.93991 Beta virt. eigenvalues -- 5.94473 6.00511 6.02714 6.04431 6.12605 Beta virt. eigenvalues -- 6.17390 6.24731 6.28568 6.29472 6.32330 Beta virt. eigenvalues -- 6.36007 6.37443 6.41406 6.43252 6.45952 Beta virt. eigenvalues -- 6.50327 6.51115 6.52777 6.56155 6.57811 Beta virt. eigenvalues -- 6.58302 6.63897 6.66144 6.66473 6.70342 Beta virt. eigenvalues -- 6.71950 6.73973 6.76344 6.79804 6.80960 Beta virt. eigenvalues -- 6.83825 6.86329 6.91414 6.91685 6.96092 Beta virt. eigenvalues -- 6.96371 6.99086 6.99696 7.04628 7.05727 Beta virt. eigenvalues -- 7.08943 7.08973 7.10380 7.15311 7.18736 Beta virt. eigenvalues -- 7.22676 7.23935 7.30399 7.34117 7.40146 Beta virt. eigenvalues -- 7.47055 7.50183 7.55034 7.59934 7.67351 Beta virt. eigenvalues -- 7.81267 7.82456 7.95221 8.01068 8.13548 Beta virt. eigenvalues -- 8.30165 8.41587 14.18339 14.60400 14.99380 Beta virt. eigenvalues -- 15.57084 17.04791 17.42991 17.91096 18.31381 Beta virt. eigenvalues -- 18.61161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.175454 0.372830 0.437162 0.411369 -0.312902 -0.118524 2 H 0.372830 0.361274 -0.009993 -0.017631 -0.010003 -0.010403 3 H 0.437162 -0.009993 0.386912 0.005920 -0.050003 -0.013785 4 H 0.411369 -0.017631 0.005920 0.439148 -0.040370 -0.008121 5 C -0.312902 -0.010003 -0.050003 -0.040370 5.712430 0.442765 6 H -0.118524 -0.010403 -0.013785 -0.008121 0.442765 0.565211 7 C 0.123359 0.005603 0.000261 -0.011292 -0.283532 -0.057577 8 H -0.056136 0.004980 -0.005897 -0.041985 -0.023383 0.008215 9 C -0.012290 0.004978 -0.002718 0.012621 0.111355 -0.038079 10 H 0.008484 0.001803 -0.000978 0.001283 -0.044676 -0.015498 11 H 0.001853 -0.000374 0.000930 -0.000432 0.043480 0.008035 12 C -0.000756 -0.001259 0.000206 0.001249 -0.035821 0.003814 13 H 0.002315 0.000034 -0.000124 0.000255 -0.014906 -0.004597 14 H -0.000547 0.000099 -0.000063 -0.000038 -0.001468 -0.001037 15 H 0.000559 -0.000735 0.000610 0.000266 0.027226 0.005776 16 O 0.052849 -0.001743 0.006539 0.016306 -0.154837 -0.080794 17 O -0.012644 0.001724 -0.001394 -0.003524 -0.062615 -0.007034 18 H 0.001785 -0.000047 0.000122 -0.000169 -0.000795 -0.001562 19 O -0.018514 -0.002549 0.003191 -0.007305 0.084071 0.017724 20 O -0.005440 -0.001669 -0.000189 -0.000529 0.002421 -0.001291 7 8 9 10 11 12 1 C 0.123359 -0.056136 -0.012290 0.008484 0.001853 -0.000756 2 H 0.005603 0.004980 0.004978 0.001803 -0.000374 -0.001259 3 H 0.000261 -0.005897 -0.002718 -0.000978 0.000930 0.000206 4 H -0.011292 -0.041985 0.012621 0.001283 -0.000432 0.001249 5 C -0.283532 -0.023383 0.111355 -0.044676 0.043480 -0.035821 6 H -0.057577 0.008215 -0.038079 -0.015498 0.008035 0.003814 7 C 5.892677 0.325575 -0.149752 0.070533 -0.142480 -0.004677 8 H 0.325575 0.684577 -0.143133 0.007847 -0.059816 -0.003242 9 C -0.149752 -0.143133 6.364524 0.126246 0.286380 0.016483 10 H 0.070533 0.007847 0.126246 0.464448 -0.154868 0.005935 11 H -0.142480 -0.059816 0.286380 -0.154868 0.860367 -0.091070 12 C -0.004677 -0.003242 0.016483 0.005935 -0.091070 5.870451 13 H 0.004973 0.001479 0.002932 0.016737 -0.025384 0.361199 14 H 0.003911 0.001830 -0.016815 -0.002005 -0.022703 0.440707 15 H -0.066166 -0.005486 0.019587 -0.023945 0.027284 0.324097 16 O 0.067416 0.034369 0.025543 0.039958 -0.006773 0.002135 17 O 0.086920 -0.004021 -0.252777 0.045711 -0.039587 0.037148 18 H 0.013586 0.009064 -0.004825 0.000154 -0.002483 -0.002847 19 O -0.149457 -0.096412 0.019247 -0.013634 0.016138 0.004418 20 O -0.115742 0.048592 0.004220 0.008100 -0.020477 0.006879 13 14 15 16 17 18 1 C 0.002315 -0.000547 0.000559 0.052849 -0.012644 0.001785 2 H 0.000034 0.000099 -0.000735 -0.001743 0.001724 -0.000047 3 H -0.000124 -0.000063 0.000610 0.006539 -0.001394 0.000122 4 H 0.000255 -0.000038 0.000266 0.016306 -0.003524 -0.000169 5 C -0.014906 -0.001468 0.027226 -0.154837 -0.062615 -0.000795 6 H -0.004597 -0.001037 0.005776 -0.080794 -0.007034 -0.001562 7 C 0.004973 0.003911 -0.066166 0.067416 0.086920 0.013586 8 H 0.001479 0.001830 -0.005486 0.034369 -0.004021 0.009064 9 C 0.002932 -0.016815 0.019587 0.025543 -0.252777 -0.004825 10 H 0.016737 -0.002005 -0.023945 0.039958 0.045711 0.000154 11 H -0.025384 -0.022703 0.027284 -0.006773 -0.039587 -0.002483 12 C 0.361199 0.440707 0.324097 0.002135 0.037148 -0.002847 13 H 0.374791 -0.001178 -0.020886 0.000891 0.000530 0.004011 14 H -0.001178 0.390439 -0.012450 0.001209 0.001398 -0.000478 15 H -0.020886 -0.012450 0.389993 -0.005379 0.016699 -0.000179 16 O 0.000891 0.001209 -0.005379 8.692623 -0.219244 -0.000099 17 O 0.000530 0.001398 0.016699 -0.219244 8.944172 -0.000017 18 H 0.004011 -0.000478 -0.000179 -0.000099 -0.000017 0.687938 19 O -0.003411 0.004626 0.027128 0.003852 0.001416 0.021956 20 O -0.027428 -0.002726 0.002557 -0.002680 -0.000027 0.120273 19 20 1 C -0.018514 -0.005440 2 H -0.002549 -0.001669 3 H 0.003191 -0.000189 4 H -0.007305 -0.000529 5 C 0.084071 0.002421 6 H 0.017724 -0.001291 7 C -0.149457 -0.115742 8 H -0.096412 0.048592 9 C 0.019247 0.004220 10 H -0.013634 0.008100 11 H 0.016138 -0.020477 12 C 0.004418 0.006879 13 H -0.003411 -0.027428 14 H 0.004626 -0.002726 15 H 0.027128 0.002557 16 O 0.003852 -0.002680 17 O 0.001416 -0.000027 18 H 0.021956 0.120273 19 O 8.763859 -0.149168 20 O -0.149168 8.423120 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.020325 -0.005574 0.006129 0.002862 -0.040272 -0.001525 2 H -0.005574 0.000560 -0.000592 0.000191 0.008217 0.000055 3 H 0.006129 -0.000592 0.000151 0.000513 -0.010533 0.000485 4 H 0.002862 0.000191 0.000513 -0.000757 -0.005603 -0.000124 5 C -0.040272 0.008217 -0.010533 -0.005603 0.118523 0.000047 6 H -0.001525 0.000055 0.000485 -0.000124 0.000047 -0.001517 7 C 0.025347 -0.004118 0.003497 0.003707 -0.055011 0.010948 8 H -0.004599 0.000144 -0.000029 -0.000844 0.006312 -0.000658 9 C -0.016634 0.001787 -0.001542 -0.002597 0.062055 -0.004822 10 H 0.000113 -0.000423 0.000138 0.000115 -0.005842 0.000693 11 H -0.000831 0.000132 -0.000100 -0.000136 -0.000052 -0.000691 12 C 0.001243 0.000056 0.000040 0.000206 -0.005926 -0.000454 13 H 0.000201 -0.000042 0.000027 0.000033 -0.001016 0.000250 14 H -0.000089 0.000015 -0.000013 -0.000006 0.000507 -0.000043 15 H -0.000030 0.000025 -0.000027 -0.000022 -0.000673 -0.000301 16 O 0.005740 -0.000538 0.002358 0.000186 -0.015111 -0.003433 17 O 0.008775 -0.000212 0.000017 0.001168 -0.017814 0.004564 18 H 0.000079 -0.000009 0.000009 -0.000005 -0.000250 0.000024 19 O -0.000795 0.000228 -0.000190 -0.000025 -0.000747 -0.001936 20 O 0.000972 -0.000128 0.000070 0.000143 -0.002090 -0.000058 7 8 9 10 11 12 1 C 0.025347 -0.004599 -0.016634 0.000113 -0.000831 0.001243 2 H -0.004118 0.000144 0.001787 -0.000423 0.000132 0.000056 3 H 0.003497 -0.000029 -0.001542 0.000138 -0.000100 0.000040 4 H 0.003707 -0.000844 -0.002597 0.000115 -0.000136 0.000206 5 C -0.055011 0.006312 0.062055 -0.005842 -0.000052 -0.005926 6 H 0.010948 -0.000658 -0.004822 0.000693 -0.000691 -0.000454 7 C 0.052314 -0.007868 -0.130024 0.009880 0.006990 0.011457 8 H -0.007868 0.008068 0.006237 -0.000576 -0.001498 -0.000181 9 C -0.130024 0.006237 0.889032 -0.035618 0.055311 -0.034629 10 H 0.009880 -0.000576 -0.035618 -0.099826 0.011060 0.003020 11 H 0.006990 -0.001498 0.055311 0.011060 -0.055080 0.003335 12 C 0.011457 -0.000181 -0.034629 0.003020 0.003335 -0.008791 13 H 0.003328 -0.000273 -0.009201 -0.000658 0.002345 0.013070 14 H -0.001638 0.000161 -0.000656 0.001258 -0.000591 0.002068 15 H 0.001717 0.000085 0.004028 0.001734 -0.000930 0.000273 16 O -0.009808 0.002584 0.033033 -0.006349 0.001061 -0.000234 17 O 0.043281 -0.003555 -0.165356 -0.004784 -0.007033 0.006767 18 H 0.000017 0.000224 -0.000157 0.000056 -0.000058 -0.000189 19 O -0.013199 0.005192 0.001799 -0.002271 -0.001511 0.000448 20 O 0.004989 -0.003396 0.001331 0.001026 0.000452 0.000210 13 14 15 16 17 18 1 C 0.000201 -0.000089 -0.000030 0.005740 0.008775 0.000079 2 H -0.000042 0.000015 0.000025 -0.000538 -0.000212 -0.000009 3 H 0.000027 -0.000013 -0.000027 0.002358 0.000017 0.000009 4 H 0.000033 -0.000006 -0.000022 0.000186 0.001168 -0.000005 5 C -0.001016 0.000507 -0.000673 -0.015111 -0.017814 -0.000250 6 H 0.000250 -0.000043 -0.000301 -0.003433 0.004564 0.000024 7 C 0.003328 -0.001638 0.001717 -0.009808 0.043281 0.000017 8 H -0.000273 0.000161 0.000085 0.002584 -0.003555 0.000224 9 C -0.009201 -0.000656 0.004028 0.033033 -0.165356 -0.000157 10 H -0.000658 0.001258 0.001734 -0.006349 -0.004784 0.000056 11 H 0.002345 -0.000591 -0.000930 0.001061 -0.007033 -0.000058 12 C 0.013070 0.002068 0.000273 -0.000234 0.006767 -0.000189 13 H 0.012586 -0.000056 0.002615 -0.000430 0.001892 0.000003 14 H -0.000056 0.003932 0.000047 0.000201 -0.000464 -0.000007 15 H 0.002615 0.000047 -0.000808 0.000360 -0.001124 -0.000023 16 O -0.000430 0.000201 0.000360 0.061603 -0.030374 -0.000005 17 O 0.001892 -0.000464 -0.001124 -0.030374 0.529087 0.000066 18 H 0.000003 -0.000007 -0.000023 -0.000005 0.000066 -0.001103 19 O -0.000294 0.000706 -0.000453 0.001469 -0.002188 0.000528 20 O -0.000140 -0.000190 -0.000035 -0.000388 0.000821 0.001086 19 20 1 C -0.000795 0.000972 2 H 0.000228 -0.000128 3 H -0.000190 0.000070 4 H -0.000025 0.000143 5 C -0.000747 -0.002090 6 H -0.001936 -0.000058 7 C -0.013199 0.004989 8 H 0.005192 -0.003396 9 C 0.001799 0.001331 10 H -0.002271 0.001026 11 H -0.001511 0.000452 12 C 0.000448 0.000210 13 H -0.000294 -0.000140 14 H 0.000706 -0.000190 15 H -0.000453 -0.000035 16 O 0.001469 -0.000388 17 O -0.002188 0.000821 18 H 0.000528 0.001086 19 O 0.042239 -0.002724 20 O -0.002724 0.001904 Mulliken charges and spin densities: 1 2 1 C -1.050263 0.001436 2 H 0.303081 -0.000225 3 H 0.243291 0.000411 4 H 0.242980 -0.000995 5 C 0.611563 0.034722 6 H 0.306763 0.001507 7 C 0.385861 -0.044194 8 H 0.312982 0.005533 9 C -0.373725 0.653377 10 H 0.458365 -0.127256 11 H 0.321982 0.012177 12 C -0.935049 -0.008209 13 H 0.327768 0.024240 14 H 0.217290 0.005140 15 H 0.293444 0.006458 16 O -0.472141 0.041927 17 O -0.532834 0.363535 18 H 0.154613 0.000284 19 O -0.527176 0.026277 20 O -0.288796 0.003856 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.260911 0.000627 5 C 0.918326 0.036229 7 C 0.698843 -0.038661 9 C -0.051743 0.665554 12 C -0.096546 0.027629 16 O -0.472141 0.041927 17 O -0.074469 0.236279 19 O -0.527176 0.026277 20 O -0.134183 0.004140 APT charges: 1 1 C -2.364171 2 H 0.522556 3 H 0.811338 4 H 0.601849 5 C 0.407256 6 H 0.580077 7 C -0.471747 8 H 0.602914 9 C -0.432795 10 H 0.535576 11 H 0.640491 12 C -2.035191 13 H 0.685166 14 H 0.848799 15 H 0.348093 16 O -0.317857 17 O -0.579073 18 H 0.748384 19 O -0.255432 20 O -0.876233 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.428428 5 C 0.987332 7 C 0.131167 9 C 0.207696 12 C -0.153133 16 O -0.317857 17 O -0.043497 19 O -0.255432 20 O -0.127848 Electronic spatial extent (au): = 1331.1748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2581 Y= -2.1827 Z= -0.4805 Tot= 3.1771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5585 YY= -49.7734 ZZ= -54.0592 XY= 2.9428 XZ= -3.1687 YZ= 1.1620 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7614 YY= 5.0236 ZZ= 0.7378 XY= 2.9428 XZ= -3.1687 YZ= 1.1620 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.7372 YYY= -14.3619 ZZZ= -1.6511 XYY= 19.2247 XXY= -21.4593 XXZ= 0.6169 XZZ= 0.2724 YZZ= -1.1388 YYZ= -4.3849 XYZ= 3.8303 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -869.3276 YYYY= -623.8910 ZZZZ= -137.4804 XXXY= -39.7492 XXXZ= -18.0306 YYYX= -42.1833 YYYZ= 3.7574 ZZZX= -2.5089 ZZZY= -0.1059 XXYY= -222.1656 XXZZ= -168.8928 YYZZ= -131.8365 XXYZ= 8.3807 YYXZ= -8.6481 ZZXY= -5.9128 N-N= 5.085858851179D+02 E-N=-2.184046034175D+03 KE= 4.946307142820D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 109.224 -0.436 94.918 -3.888 0.356 83.120 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00077 -0.86498 -0.30864 -0.28852 2 H(1) -0.00010 -0.46286 -0.16516 -0.15439 3 H(1) 0.00037 1.66004 0.59234 0.55373 4 H(1) -0.00002 -0.10371 -0.03701 -0.03459 5 C(13) 0.00058 0.64684 0.23081 0.21576 6 H(1) 0.00112 5.01706 1.79021 1.67351 7 C(13) 0.00879 9.88676 3.52784 3.29787 8 H(1) 0.00215 9.63121 3.43666 3.21263 9 C(13) 0.06890 77.45772 27.63884 25.83712 10 H(1) -0.02367 -105.80295 -37.75312 -35.29206 11 H(1) -0.00202 -9.03817 -3.22504 -3.01481 12 C(13) -0.01398 -15.71962 -5.60915 -5.24350 13 H(1) 0.01856 82.94769 29.59780 27.66837 14 H(1) 0.00314 14.01443 5.00070 4.67471 15 H(1) 0.00401 17.90392 6.38856 5.97211 16 O(17) 0.02142 -12.98436 -4.63314 -4.33112 17 O(17) 0.03258 -19.74785 -7.04652 -6.58717 18 H(1) -0.00003 -0.15465 -0.05518 -0.05159 19 O(17) 0.02737 -16.59117 -5.92014 -5.53422 20 O(17) 0.00082 -0.49521 -0.17670 -0.16518 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000811 0.003797 -0.002987 2 Atom -0.001469 0.003427 -0.001958 3 Atom -0.000815 0.002601 -0.001786 4 Atom -0.001176 0.003340 -0.002164 5 Atom 0.038636 -0.014868 -0.023768 6 Atom -0.002954 -0.000197 0.003151 7 Atom -0.010079 0.005313 0.004766 8 Atom -0.004144 0.008932 -0.004787 9 Atom 0.528224 -0.183919 -0.344306 10 Atom 0.193971 -0.094475 -0.099496 11 Atom -0.008791 -0.027432 0.036223 12 Atom 0.019699 -0.012180 -0.007519 13 Atom 0.008226 -0.005338 -0.002888 14 Atom -0.000512 0.004494 -0.003983 15 Atom -0.003561 -0.006368 0.009930 16 Atom 0.139992 -0.159152 0.019160 17 Atom 1.323743 -0.840114 -0.483629 18 Atom 0.000237 0.001921 -0.002158 19 Atom -0.045748 0.070995 -0.025247 20 Atom 0.004548 -0.000085 -0.004464 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002453 0.000421 0.000104 2 Atom 0.000509 -0.000291 -0.001247 3 Atom 0.001940 -0.000567 -0.001258 4 Atom 0.001587 0.000184 0.001151 5 Atom 0.000271 -0.022436 -0.003921 6 Atom 0.000651 -0.000542 -0.006374 7 Atom 0.000241 -0.009142 0.005473 8 Atom -0.000228 0.000145 0.007073 9 Atom -0.406609 -0.151150 0.068985 10 Atom -0.048983 -0.065466 0.007777 11 Atom -0.011716 -0.015266 -0.030045 12 Atom -0.003055 0.009571 0.003002 13 Atom -0.000149 0.005499 0.002141 14 Atom 0.007817 0.003331 0.006176 15 Atom 0.000215 0.005944 0.002154 16 Atom 0.052429 -0.206127 -0.082608 17 Atom -0.092969 -0.897354 0.053494 18 Atom -0.002638 -0.000686 0.000184 19 Atom -0.034679 0.024310 -0.091666 20 Atom -0.010606 -0.003113 0.001967 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0031 -0.415 -0.148 -0.138 -0.2621 0.0787 0.9618 1 C(13) Bbb -0.0018 -0.238 -0.085 -0.079 0.8790 -0.3920 0.2716 Bcc 0.0049 0.653 0.233 0.218 0.3984 0.9166 0.0335 Baa -0.0023 -1.213 -0.433 -0.405 0.2262 0.1888 0.9556 2 H(1) Bbb -0.0015 -0.794 -0.283 -0.265 0.9683 -0.1508 -0.1994 Bcc 0.0038 2.007 0.716 0.669 0.1065 0.9704 -0.2170 Baa -0.0021 -1.134 -0.405 -0.378 0.0961 0.2190 0.9710 3 H(1) Bbb -0.0017 -0.903 -0.322 -0.301 0.9116 -0.4112 0.0025 Bcc 0.0038 2.037 0.727 0.679 0.3998 0.8849 -0.2391 Baa -0.0024 -1.289 -0.460 -0.430 0.1590 -0.2355 0.9588 4 H(1) Bbb -0.0016 -0.875 -0.312 -0.292 0.9433 -0.2502 -0.2179 Bcc 0.0041 2.164 0.772 0.722 0.2913 0.9391 0.1823 Baa -0.0318 -4.265 -1.522 -1.423 0.2960 0.2112 0.9316 5 C(13) Bbb -0.0141 -1.894 -0.676 -0.632 -0.0874 0.9772 -0.1937 Bcc 0.0459 6.159 2.198 2.055 0.9512 0.0241 -0.3077 Baa -0.0051 -2.737 -0.977 -0.913 -0.0866 0.7922 0.6041 6 H(1) Bbb -0.0030 -1.601 -0.571 -0.534 0.9935 0.0234 0.1117 Bcc 0.0081 4.337 1.548 1.447 -0.0744 -0.6099 0.7890 Baa -0.0148 -1.983 -0.708 -0.661 0.8829 -0.1332 0.4503 7 C(13) Bbb 0.0023 0.307 0.109 0.102 0.3589 0.8099 -0.4640 Bcc 0.0125 1.677 0.598 0.559 -0.3029 0.5712 0.7629 Baa -0.0078 -4.159 -1.484 -1.387 -0.0609 -0.3894 0.9190 8 H(1) Bbb -0.0041 -2.205 -0.787 -0.735 0.9981 -0.0150 0.0598 Bcc 0.0119 6.363 2.271 2.123 -0.0095 0.9209 0.3896 Baa -0.3699 -49.638 -17.712 -16.557 0.0348 -0.2797 0.9595 9 C(13) Bbb -0.3682 -49.413 -17.632 -16.482 0.4342 0.8689 0.2375 Bcc 0.7381 99.051 35.344 33.040 0.9002 -0.4083 -0.1517 Baa -0.1140 -60.827 -21.704 -20.290 0.2354 0.2129 0.9483 10 H(1) Bbb -0.1018 -54.324 -19.384 -18.120 0.1060 0.9643 -0.2428 Bcc 0.2158 115.150 41.089 38.410 0.9661 -0.1576 -0.2045 Baa -0.0468 -24.951 -8.903 -8.323 0.4079 0.8319 0.3762 11 H(1) Bbb -0.0031 -1.679 -0.599 -0.560 0.8962 -0.4435 0.0090 Bcc 0.0499 26.630 9.502 8.883 -0.1744 -0.3335 0.9265 Baa -0.0153 -2.053 -0.733 -0.685 0.2271 0.7816 -0.5810 12 C(13) Bbb -0.0075 -1.012 -0.361 -0.338 -0.1968 0.6211 0.7586 Bcc 0.0228 3.065 1.094 1.023 0.9538 -0.0579 0.2949 Baa -0.0073 -3.893 -1.389 -1.299 0.2361 0.7252 -0.6468 13 H(1) Bbb -0.0032 -1.718 -0.613 -0.573 -0.3073 0.6872 0.6583 Bcc 0.0105 5.611 2.002 1.872 0.9219 0.0433 0.3851 Baa -0.0075 -3.976 -1.419 -1.326 0.2944 -0.5838 0.7566 14 H(1) Bbb -0.0056 -2.984 -1.065 -0.995 0.7950 -0.2898 -0.5329 Bcc 0.0130 6.960 2.484 2.322 0.5304 0.7584 0.3788 Baa -0.0069 -3.675 -1.311 -1.226 0.3937 0.8839 -0.2524 15 H(1) Bbb -0.0055 -2.945 -1.051 -0.982 0.8508 -0.4544 -0.2639 Bcc 0.0124 6.620 2.362 2.208 0.3480 0.1108 0.9309 Baa -0.1960 14.183 5.061 4.731 0.1653 0.8574 0.4875 16 O(17) Bbb -0.1162 8.409 3.001 2.805 0.6080 -0.4777 0.6342 Bcc 0.3122 -22.593 -8.062 -7.536 0.7766 0.1916 -0.6002 Baa -0.8637 62.499 22.301 20.847 0.2849 -0.5899 0.7556 17 O(17) Bbb -0.8343 60.370 21.542 20.137 0.2563 0.8064 0.5329 Bcc 1.6980 -122.870 -43.843 -40.985 0.9237 -0.0419 -0.3809 Baa -0.0025 -1.314 -0.469 -0.438 0.4467 0.2325 0.8639 18 H(1) Bbb -0.0014 -0.766 -0.273 -0.256 0.6697 0.5534 -0.4952 Bcc 0.0039 2.080 0.742 0.694 -0.5933 0.7998 0.0915 Baa -0.0810 5.859 2.090 1.954 -0.1071 0.4955 0.8620 19 O(17) Bbb -0.0553 3.998 1.427 1.334 0.9682 0.2492 -0.0230 Bcc 0.1362 -9.857 -3.517 -3.288 -0.2262 0.8321 -0.5064 Baa -0.0087 0.628 0.224 0.209 0.6380 0.7612 0.1161 20 O(17) Bbb -0.0051 0.372 0.133 0.124 0.0783 -0.2142 0.9737 Bcc 0.0138 -1.000 -0.357 -0.334 0.7661 -0.6121 -0.1963 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 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 6 0.000923789 0.000912823 0.000106157 2 1 -0.002288078 0.002672898 -0.001602288 3 1 0.003617049 0.000887859 -0.001754390 4 1 0.000787369 0.001587881 0.003437698 5 6 -0.003296015 0.004918452 -0.004944122 6 1 0.000437370 -0.000999957 -0.002736055 7 6 0.002005300 -0.003495903 0.004712746 8 1 -0.000053841 0.001741172 0.002750354 9 6 0.003484680 -0.002747979 0.000397725 10 1 -0.011035158 -0.000762791 0.003669186 11 1 -0.001443916 -0.001007095 0.003888905 12 6 -0.000398999 -0.000146573 -0.000089746 13 1 -0.004114597 0.000990892 -0.000419395 14 1 -0.000469043 -0.004301936 0.000207837 15 1 0.000671200 0.000211078 -0.003867230 16 8 0.009226343 0.008686305 0.007012742 17 8 0.008754023 -0.014781519 -0.006471609 18 1 -0.002090877 0.011657594 0.001373173 19 8 0.009077392 0.005309386 -0.012072571 20 8 -0.013793988 -0.011332587 0.006400884 ------------------------------------------------------------------- Cartesian Forces: Max 0.014781519 RMS 0.005318368 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017653424 RMS 0.004042515 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.20492 0.00147 0.00202 0.00246 0.00334 Eigenvalues --- 0.01078 0.01210 0.02462 0.03130 0.03710 Eigenvalues --- 0.04372 0.04449 0.04484 0.05514 0.05613 Eigenvalues --- 0.05646 0.06156 0.06886 0.07038 0.10052 Eigenvalues --- 0.11218 0.11929 0.12295 0.13783 0.14022 Eigenvalues --- 0.14491 0.14787 0.16381 0.17105 0.17788 Eigenvalues --- 0.19036 0.21057 0.23646 0.24548 0.25298 Eigenvalues --- 0.26454 0.28352 0.29153 0.30536 0.31257 Eigenvalues --- 0.32316 0.32944 0.33027 0.33097 0.33200 Eigenvalues --- 0.33450 0.33540 0.33793 0.33957 0.38197 Eigenvalues --- 0.48658 0.49607 0.63170 1.34467 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.93965 0.16122 0.09994 0.08753 0.08216 D24 D21 D37 D17 D33 1 0.06702 -0.06659 0.05956 0.05631 0.05549 RFO step: Lambda0=3.156518127D-04 Lambda=-4.41890086D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04165623 RMS(Int)= 0.00120712 Iteration 2 RMS(Cart)= 0.00122269 RMS(Int)= 0.00001652 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00001649 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06744 -0.00384 0.00000 -0.01150 -0.01150 2.05594 R2 2.06809 -0.00409 0.00000 -0.01168 -0.01168 2.05642 R3 2.07099 -0.00380 0.00000 -0.01074 -0.01074 2.06026 R4 2.87488 -0.00671 0.00000 -0.01933 -0.01933 2.85555 R5 2.07349 -0.00286 0.00000 -0.00664 -0.00664 2.06685 R6 2.95965 -0.00823 0.00000 -0.02522 -0.02522 2.93444 R7 2.69863 -0.01058 0.00000 -0.02998 -0.02998 2.66866 R8 2.07345 -0.00322 0.00000 -0.00750 -0.00750 2.06594 R9 2.87451 -0.00732 0.00000 -0.01769 -0.01769 2.85682 R10 2.71193 -0.00973 0.00000 -0.02684 -0.02684 2.68509 R11 2.06487 -0.00423 0.00000 -0.01186 -0.01186 2.05301 R12 2.85095 -0.00674 0.00000 -0.01437 -0.01437 2.83658 R13 2.22689 -0.01165 0.00000 0.02363 0.02363 2.25052 R14 2.07709 -0.00420 0.00000 -0.01326 -0.01326 2.06383 R15 2.07028 -0.00431 0.00000 -0.01261 -0.01261 2.05767 R16 2.07040 -0.00380 0.00000 -0.01062 -0.01062 2.05978 R17 2.68452 -0.01592 0.00000 -0.06786 -0.06786 2.61665 R18 1.84173 -0.01191 0.00000 -0.02414 -0.02414 1.81759 R19 2.76165 -0.01765 0.00000 -0.07253 -0.07253 2.68911 A1 1.89773 0.00046 0.00000 0.00150 0.00150 1.89924 A2 1.89746 0.00050 0.00000 0.00150 0.00149 1.89895 A3 1.91756 -0.00030 0.00000 -0.00119 -0.00120 1.91636 A4 1.89370 0.00067 0.00000 0.00271 0.00271 1.89641 A5 1.92257 -0.00045 0.00000 0.00160 0.00160 1.92417 A6 1.93414 -0.00083 0.00000 -0.00595 -0.00595 1.92819 A7 1.94444 0.00043 0.00000 -0.00032 -0.00041 1.94403 A8 1.97965 -0.00121 0.00000 -0.00781 -0.00784 1.97181 A9 1.86387 0.00068 0.00000 0.00767 0.00767 1.87154 A10 1.90274 0.00013 0.00000 -0.00692 -0.00695 1.89579 A11 1.89857 -0.00002 0.00000 0.00556 0.00556 1.90413 A12 1.87134 0.00003 0.00000 0.00289 0.00292 1.87426 A13 1.88119 0.00061 0.00000 -0.00014 -0.00018 1.88102 A14 1.96552 -0.00182 0.00000 -0.01221 -0.01222 1.95330 A15 1.81040 0.00079 0.00000 0.00670 0.00670 1.81710 A16 1.92682 0.00040 0.00000 0.00006 0.00003 1.92685 A17 1.90121 0.00004 0.00000 0.00433 0.00432 1.90554 A18 1.97308 0.00004 0.00000 0.00184 0.00186 1.97494 A19 1.99299 0.00086 0.00000 0.00399 0.00394 1.99693 A20 2.07157 -0.00199 0.00000 -0.01603 -0.01606 2.05551 A21 2.01085 0.00113 0.00000 0.00304 0.00301 2.01385 A22 1.92848 -0.00060 0.00000 0.00212 0.00211 1.93059 A23 1.93254 -0.00022 0.00000 -0.00020 -0.00022 1.93232 A24 1.95252 -0.00126 0.00000 -0.01017 -0.01018 1.94233 A25 1.88381 0.00064 0.00000 0.00392 0.00392 1.88772 A26 1.87067 0.00084 0.00000 0.00410 0.00410 1.87477 A27 1.89335 0.00072 0.00000 0.00081 0.00079 1.89414 A28 1.88934 -0.00341 0.00000 0.00444 0.00444 1.89378 A29 1.74057 -0.00036 0.00000 0.00875 0.00875 1.74931 A30 1.87375 -0.00286 0.00000 0.00693 0.00693 1.88068 A31 1.74425 -0.00051 0.00000 0.02122 0.02122 1.76547 D1 -1.10106 0.00027 0.00000 0.00437 0.00438 -1.09668 D2 1.05370 -0.00014 0.00000 -0.01096 -0.01095 1.04276 D3 3.11124 -0.00037 0.00000 -0.00687 -0.00688 3.10436 D4 0.98917 0.00036 0.00000 0.00647 0.00648 0.99564 D5 -3.13926 -0.00005 0.00000 -0.00885 -0.00885 3.13508 D6 -1.08173 -0.00028 0.00000 -0.00477 -0.00478 -1.08650 D7 3.08493 0.00037 0.00000 0.00707 0.00707 3.09201 D8 -1.04349 -0.00004 0.00000 -0.00826 -0.00825 -1.05174 D9 1.01404 -0.00026 0.00000 -0.00417 -0.00418 1.00986 D10 0.81272 0.00033 0.00000 0.01401 0.01398 0.82671 D11 2.94231 0.00009 0.00000 0.00619 0.00619 2.94850 D12 -1.20157 -0.00035 0.00000 0.00600 0.00597 -1.19559 D13 2.99016 0.00011 0.00000 0.00266 0.00267 2.99283 D14 -1.16344 -0.00012 0.00000 -0.00516 -0.00512 -1.16856 D15 0.97587 -0.00057 0.00000 -0.00535 -0.00533 0.97053 D16 -1.24047 0.00018 0.00000 0.00717 0.00716 -1.23331 D17 0.88912 -0.00006 0.00000 -0.00064 -0.00063 0.88848 D18 3.02842 -0.00050 0.00000 -0.00084 -0.00085 3.02758 D19 2.94267 0.00064 0.00000 0.00722 0.00723 2.94989 D20 0.84212 -0.00025 0.00000 0.00018 0.00017 0.84229 D21 -1.21315 -0.00041 0.00000 0.00382 0.00383 -1.20932 D22 -2.22712 -0.00001 0.00000 -0.03339 -0.03340 -2.26052 D23 1.59346 -0.00051 0.00000 -0.02223 -0.02224 1.57122 D24 -0.12354 -0.00019 0.00000 -0.04179 -0.04179 -0.16533 D25 -2.58615 -0.00068 0.00000 -0.03063 -0.03063 -2.61678 D26 2.01105 0.00019 0.00000 -0.03482 -0.03482 1.97623 D27 -0.45155 -0.00030 0.00000 -0.02366 -0.02366 -0.47522 D28 3.00422 0.00082 0.00000 0.00157 0.00157 3.00580 D29 1.00417 -0.00028 0.00000 -0.00340 -0.00341 1.00077 D30 -1.14467 -0.00085 0.00000 -0.00792 -0.00792 -1.15258 D31 1.21835 0.00007 0.00000 -0.00251 -0.00251 1.21584 D32 -2.97862 0.00034 0.00000 0.00362 0.00362 -2.97500 D33 -0.86436 0.00025 0.00000 -0.00245 -0.00243 -0.86679 D34 -1.23758 -0.00031 0.00000 0.00851 0.00850 -1.22908 D35 0.84863 -0.00004 0.00000 0.01465 0.01463 0.86327 D36 2.96289 -0.00014 0.00000 0.00858 0.00858 2.97147 D37 0.95573 -0.00049 0.00000 -0.00413 -0.00413 0.95160 D38 -2.08858 0.00070 0.00000 0.11599 0.11599 -1.97259 Item Value Threshold Converged? Maximum Force 0.017653 0.000450 NO RMS Force 0.004043 0.000300 NO Maximum Displacement 0.153395 0.001800 NO RMS Displacement 0.041512 0.001200 NO Predicted change in Energy=-2.131139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538049 -1.949428 0.230192 2 1 0 -0.805662 -2.615546 0.681351 3 1 0 -2.485046 -2.062380 0.754250 4 1 0 -1.679649 -2.236991 -0.811864 5 6 0 -1.056008 -0.520320 0.323395 6 1 0 -0.956773 -0.200006 1.364449 7 6 0 0.299757 -0.289665 -0.397719 8 1 0 0.234852 -0.751971 -1.386282 9 6 0 0.628728 1.180455 -0.524054 10 1 0 -0.603005 1.671052 -0.395799 11 1 0 0.902488 1.494771 -1.527320 12 6 0 1.410134 1.820262 0.586448 13 1 0 2.438241 1.451930 0.594980 14 1 0 1.438173 2.901877 0.464137 15 1 0 0.974040 1.592908 1.559181 16 8 0 -2.018772 0.288667 -0.319191 17 8 0 -1.737280 1.614788 -0.037259 18 1 0 2.576837 -1.930149 -0.521960 19 8 0 1.238580 -1.006440 0.392072 20 8 0 2.482383 -0.999249 -0.299218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087956 0.000000 3 H 1.088209 1.769644 0.000000 4 H 1.090241 1.771116 1.769708 0.000000 5 C 1.511092 2.140275 2.146098 2.150511 0.000000 6 H 2.164462 2.514815 2.485236 3.067279 1.093729 7 C 2.554724 2.792143 3.496381 2.807426 1.552838 8 H 2.681430 2.971647 3.700932 2.490091 2.154756 9 C 3.880719 4.233214 4.673931 4.134051 2.539516 10 H 3.791312 4.424505 4.336267 4.074932 2.350439 11 H 4.572481 4.968975 5.416113 4.594057 3.364736 12 C 4.798881 4.959350 5.502317 5.288037 3.410187 13 H 5.245302 5.203338 6.050992 5.704767 4.021605 14 H 5.696296 5.960196 6.334009 6.144669 4.237002 15 H 4.541469 4.652849 5.096501 5.228006 3.180251 16 O 2.354142 3.302601 2.626235 2.595511 1.412193 17 O 3.579785 4.390905 3.834998 3.929318 2.269998 18 H 4.183109 3.655000 5.221960 4.277368 3.987457 19 O 2.936852 2.617600 3.887361 3.388182 2.346522 20 O 4.164971 3.792778 5.188005 4.372336 3.624532 6 7 8 9 10 6 H 0.000000 7 C 2.166135 0.000000 8 H 3.048140 1.093250 0.000000 9 C 2.825939 1.511766 2.152405 0.000000 10 H 2.593161 2.158563 2.748472 1.332028 0.000000 11 H 3.832943 2.196246 2.348080 1.086408 1.891540 12 C 3.207649 2.579401 3.448091 1.501054 2.244950 13 H 3.853193 2.931163 3.692898 2.144825 3.206062 14 H 4.020946 3.496388 4.268798 2.143599 2.533935 15 H 2.642063 2.797891 3.836744 2.151563 2.512990 16 O 2.049704 2.390860 2.701931 2.801162 1.980215 17 O 2.422283 2.811831 3.363141 2.454304 1.190923 18 H 4.363295 2.809220 2.760444 3.670285 4.805826 19 O 2.532869 1.420888 2.057854 2.448207 3.343821 20 O 3.903123 2.297187 2.508834 2.870139 4.081599 11 12 13 14 15 11 H 0.000000 12 C 2.198104 0.000000 13 H 2.620025 1.092129 0.000000 14 H 2.496559 1.088870 1.766240 0.000000 15 H 3.088889 1.089989 1.758819 1.768598 0.000000 16 O 3.383493 3.863076 4.696153 4.403741 3.766463 17 O 3.033655 3.215189 4.226254 3.462874 3.146483 18 H 3.942623 4.081097 3.564439 5.061366 4.394547 19 O 3.170660 2.838566 2.742980 3.914074 2.861596 20 O 3.197568 3.143845 2.609562 4.109972 3.528175 16 17 18 19 20 16 O 0.000000 17 O 1.384674 0.000000 18 H 5.107239 5.604741 0.000000 19 O 3.576806 3.988848 1.865376 0.000000 20 O 4.681828 4.970650 0.961827 1.423017 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 6 0 -1.515865 -1.968777 0.226919 2 1 0 -0.774554 -2.626709 0.675509 3 1 0 -2.460771 -2.095193 0.751675 4 1 0 -1.654929 -2.255335 -0.815756 5 6 0 -1.051975 -0.533894 0.323450 6 1 0 -0.955690 -0.215126 1.365256 7 6 0 0.299950 -0.284048 -0.398478 8 1 0 0.239861 -0.744500 -1.388211 9 6 0 0.610020 1.190479 -0.521211 10 1 0 -0.627724 1.664989 -0.390332 11 1 0 0.878654 1.510940 -1.523919 12 6 0 1.384423 1.837223 0.590176 13 1 0 2.417150 1.482006 0.596628 14 1 0 1.398541 2.919431 0.470743 15 1 0 0.952327 1.601729 1.562757 16 8 0 -2.025673 0.264469 -0.315938 17 8 0 -1.760797 1.593312 -0.030742 18 1 0 2.597616 -1.895034 -0.529543 19 8 0 1.248696 -0.990906 0.388387 20 8 0 2.491549 -0.966012 -0.304199 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0540917 1.3806077 0.9089115 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 514.6102785623 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 = 514.5983332967 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.21D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-2ts32.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000186 0.000610 -0.006123 Ang= 0.71 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 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) = -497.818159907 A.U. after 15 cycles NFock= 15 Conv=0.90D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 6 -0.000008688 -0.000122051 0.000064434 2 1 0.000016836 -0.000003222 -0.000019149 3 1 -0.000015701 -0.000013533 0.000023973 4 1 -0.000009575 0.000005523 -0.000010208 5 6 0.000110018 -0.000337304 0.000264338 6 1 0.000039920 -0.000005500 -0.000024221 7 6 -0.000034966 -0.000068261 0.000056306 8 1 -0.000164678 0.000048070 -0.000076800 9 6 0.000222827 -0.000006184 -0.000347696 10 1 -0.000057745 0.000222925 -0.000097648 11 1 0.000357373 -0.000125432 0.000027721 12 6 0.000076116 0.000004978 0.000068864 13 1 0.000022822 0.000021548 0.000022242 14 1 -0.000043805 0.000031497 0.000021390 15 1 -0.000014881 -0.000006515 0.000017491 16 8 -0.000410240 -0.000908545 -0.000438880 17 8 -0.000474595 0.001343895 0.000399248 18 1 0.000050495 -0.000415926 -0.000405804 19 8 -0.001319233 0.000146717 0.000899753 20 8 0.001657700 0.000187319 -0.000445353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657700 RMS 0.000406752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002123105 RMS 0.000475653 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.20322 -0.00123 0.00164 0.00236 0.00256 Eigenvalues --- 0.01053 0.01195 0.02459 0.03130 0.03698 Eigenvalues --- 0.04371 0.04449 0.04481 0.05513 0.05612 Eigenvalues --- 0.05646 0.06156 0.06887 0.07036 0.10050 Eigenvalues --- 0.11216 0.11928 0.12295 0.13783 0.14024 Eigenvalues --- 0.14489 0.14786 0.16411 0.17283 0.17792 Eigenvalues --- 0.19083 0.21072 0.23705 0.24588 0.25401 Eigenvalues --- 0.26767 0.28358 0.29206 0.30553 0.31309 Eigenvalues --- 0.32320 0.32946 0.33027 0.33097 0.33194 Eigenvalues --- 0.33452 0.33540 0.33811 0.33965 0.38622 Eigenvalues --- 0.48724 0.49610 0.63180 1.35190 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.94114 -0.15555 -0.09963 -0.08605 -0.08133 D21 D24 D37 D17 D33 1 0.06576 -0.06472 -0.05923 -0.05601 -0.05565 RFO step: Lambda0=4.621721512D-06 Lambda=-1.48075400D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10956091 RMS(Int)= 0.04105261 Iteration 2 RMS(Cart)= 0.03487488 RMS(Int)= 0.01930593 Iteration 3 RMS(Cart)= 0.03077913 RMS(Int)= 0.00283909 Iteration 4 RMS(Cart)= 0.00268321 RMS(Int)= 0.00002477 Iteration 5 RMS(Cart)= 0.00001112 RMS(Int)= 0.00002392 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05594 0.00001 0.00000 -0.00064 -0.00064 2.05530 R2 2.05642 0.00003 0.00000 -0.00038 -0.00038 2.05603 R3 2.06026 0.00001 0.00000 0.00002 0.00002 2.06027 R4 2.85555 0.00013 0.00000 0.00041 0.00041 2.85596 R5 2.06685 -0.00002 0.00000 -0.00058 -0.00058 2.06627 R6 2.93444 0.00076 0.00000 -0.00315 -0.00315 2.93129 R7 2.66866 0.00108 0.00000 0.00530 0.00530 2.67396 R8 2.06594 0.00006 0.00000 0.00201 0.00201 2.06796 R9 2.85682 0.00007 0.00000 -0.00460 -0.00460 2.85223 R10 2.68509 0.00032 0.00000 0.00860 0.00860 2.69369 R11 2.05301 0.00003 0.00000 -0.00094 -0.00094 2.05207 R12 2.83658 0.00014 0.00000 0.00138 0.00138 2.83796 R13 2.25052 -0.00002 0.00000 0.00578 0.00578 2.25630 R14 2.06383 0.00001 0.00000 -0.00056 -0.00056 2.06327 R15 2.05767 0.00003 0.00000 0.00007 0.00007 2.05773 R16 2.05978 0.00002 0.00000 -0.00045 -0.00045 2.05933 R17 2.61665 0.00145 0.00000 0.01171 0.01171 2.62836 R18 1.81759 0.00050 0.00000 0.00504 0.00504 1.82263 R19 2.68911 0.00191 0.00000 0.00223 0.00223 2.69135 A1 1.89924 0.00000 0.00000 0.00105 0.00105 1.90028 A2 1.89895 0.00000 0.00000 0.00066 0.00066 1.89961 A3 1.91636 -0.00001 0.00000 -0.00010 -0.00010 1.91626 A4 1.89641 0.00000 0.00000 -0.00034 -0.00035 1.89607 A5 1.92417 0.00002 0.00000 0.00035 0.00035 1.92453 A6 1.92819 -0.00001 0.00000 -0.00157 -0.00157 1.92662 A7 1.94403 0.00022 0.00000 -0.00214 -0.00214 1.94188 A8 1.97181 -0.00076 0.00000 0.00188 0.00187 1.97368 A9 1.87154 -0.00054 0.00000 -0.00212 -0.00212 1.86942 A10 1.89579 0.00006 0.00000 0.00275 0.00276 1.89855 A11 1.90413 -0.00014 0.00000 0.00676 0.00677 1.91090 A12 1.87426 0.00120 0.00000 -0.00714 -0.00714 1.86712 A13 1.88102 -0.00030 0.00000 -0.00956 -0.00960 1.87141 A14 1.95330 0.00111 0.00000 -0.00565 -0.00568 1.94762 A15 1.81710 -0.00042 0.00000 0.00839 0.00840 1.82550 A16 1.92685 -0.00023 0.00000 -0.00087 -0.00094 1.92591 A17 1.90554 0.00016 0.00000 0.00852 0.00854 1.91408 A18 1.97494 -0.00033 0.00000 -0.00062 -0.00060 1.97434 A19 1.99693 -0.00003 0.00000 0.00371 0.00359 2.00052 A20 2.05551 0.00000 0.00000 -0.01086 -0.01094 2.04457 A21 2.01385 -0.00003 0.00000 -0.00658 -0.00664 2.00722 A22 1.93059 0.00007 0.00000 0.00034 0.00034 1.93093 A23 1.93232 -0.00001 0.00000 0.00049 0.00049 1.93281 A24 1.94233 -0.00003 0.00000 0.00076 0.00076 1.94309 A25 1.88772 0.00000 0.00000 -0.00199 -0.00199 1.88573 A26 1.87477 -0.00001 0.00000 0.00317 0.00317 1.87794 A27 1.89414 -0.00001 0.00000 -0.00284 -0.00284 1.89130 A28 1.89378 0.00212 0.00000 0.00745 0.00745 1.90123 A29 1.74931 0.00042 0.00000 0.00546 0.00546 1.75477 A30 1.88068 0.00034 0.00000 0.02208 0.02208 1.90276 A31 1.76547 0.00027 0.00000 0.02256 0.02256 1.78803 D1 -1.09668 -0.00004 0.00000 -0.00807 -0.00807 -1.10475 D2 1.04276 -0.00035 0.00000 -0.00469 -0.00469 1.03807 D3 3.10436 0.00034 0.00000 -0.01375 -0.01375 3.09060 D4 0.99564 -0.00003 0.00000 -0.00662 -0.00662 0.98903 D5 3.13508 -0.00034 0.00000 -0.00323 -0.00323 3.13185 D6 -1.08650 0.00034 0.00000 -0.01230 -0.01230 -1.09881 D7 3.09201 -0.00003 0.00000 -0.00783 -0.00783 3.08418 D8 -1.05174 -0.00034 0.00000 -0.00445 -0.00445 -1.05619 D9 1.00986 0.00035 0.00000 -0.01351 -0.01352 0.99634 D10 0.82671 -0.00007 0.00000 0.08317 0.08314 0.90985 D11 2.94850 0.00012 0.00000 0.07217 0.07219 3.02069 D12 -1.19559 0.00008 0.00000 0.07364 0.07364 -1.12195 D13 2.99283 -0.00027 0.00000 0.08376 0.08373 3.07656 D14 -1.16856 -0.00007 0.00000 0.07275 0.07278 -1.09578 D15 0.97053 -0.00012 0.00000 0.07422 0.07423 1.04476 D16 -1.23331 0.00026 0.00000 0.08931 0.08928 -1.14403 D17 0.88848 0.00045 0.00000 0.07830 0.07832 0.96681 D18 3.02758 0.00041 0.00000 0.07977 0.07978 3.10735 D19 2.94989 -0.00032 0.00000 0.01100 0.01099 2.96088 D20 0.84229 -0.00019 0.00000 0.01098 0.01098 0.85327 D21 -1.20932 -0.00086 0.00000 0.00806 0.00808 -1.20125 D22 -2.26052 -0.00024 0.00000 -0.16170 -0.16172 -2.42224 D23 1.57122 -0.00016 0.00000 -0.14055 -0.14054 1.43068 D24 -0.16533 -0.00005 0.00000 -0.17813 -0.17815 -0.34348 D25 -2.61678 0.00003 0.00000 -0.15698 -0.15697 -2.77374 D26 1.97623 -0.00025 0.00000 -0.16813 -0.16814 1.80809 D27 -0.47522 -0.00017 0.00000 -0.14698 -0.14696 -0.62218 D28 3.00580 -0.00048 0.00000 0.05027 0.05029 3.05609 D29 1.00077 0.00000 0.00000 0.05330 0.05328 1.05404 D30 -1.15258 0.00042 0.00000 0.04854 0.04854 -1.10404 D31 1.21584 -0.00003 0.00000 0.04096 0.04100 1.25684 D32 -2.97500 0.00000 0.00000 0.03901 0.03905 -2.93595 D33 -0.86679 -0.00004 0.00000 0.03626 0.03630 -0.83049 D34 -1.22908 0.00005 0.00000 0.05837 0.05833 -1.17075 D35 0.86327 0.00009 0.00000 0.05642 0.05638 0.91965 D36 2.97147 0.00004 0.00000 0.05367 0.05363 3.02510 D37 0.95160 0.00036 0.00000 -0.01899 -0.01899 0.93261 D38 -1.97259 0.00047 0.00000 0.57491 0.57491 -1.39768 Item Value Threshold Converged? Maximum Force 0.002123 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.842626 0.001800 NO RMS Displacement 0.149898 0.001200 NO Predicted change in Energy=-8.161934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516480 -1.929636 0.323288 2 1 0 -0.783060 -2.568247 0.810306 3 1 0 -2.461676 -2.009169 0.856239 4 1 0 -1.662774 -2.277970 -0.699407 5 6 0 -1.031860 -0.498141 0.327648 6 1 0 -0.935691 -0.115189 1.347290 7 6 0 0.322509 -0.312337 -0.405353 8 1 0 0.218776 -0.763241 -1.397045 9 6 0 0.692201 1.145876 -0.527949 10 1 0 -0.564922 1.649805 -0.534871 11 1 0 1.115769 1.426063 -1.487783 12 6 0 1.338738 1.791373 0.663972 13 1 0 2.362751 1.433190 0.787284 14 1 0 1.371774 2.873365 0.545992 15 1 0 0.796893 1.562428 1.581330 16 8 0 -1.990993 0.268222 -0.375892 17 8 0 -1.709514 1.618441 -0.196464 18 1 0 2.407134 -1.726422 -0.967859 19 8 0 1.255353 -1.063186 0.367891 20 8 0 2.519040 -1.050664 -0.288830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087620 0.000000 3 H 1.088006 1.769867 0.000000 4 H 1.090249 1.771267 1.769331 0.000000 5 C 1.511309 2.140140 2.146390 2.149579 0.000000 6 H 2.162895 2.515779 2.481315 3.065166 1.093421 7 C 2.555084 2.790921 3.496075 2.809187 1.551170 8 H 2.707607 3.022271 3.716779 2.514226 2.146842 9 C 3.880934 4.214502 4.670891 4.159090 2.531249 10 H 3.801881 4.432725 4.349823 4.081638 2.361280 11 H 4.633511 4.984102 5.485742 4.696988 3.407442 12 C 4.702579 4.850745 5.378126 5.237121 3.312812 13 H 5.154835 5.090006 5.927031 5.673430 3.932517 14 H 5.608959 5.858695 6.215362 6.107025 4.146345 15 H 4.373657 4.489232 4.888797 5.099057 3.026879 16 O 2.354696 3.303290 2.631767 2.587564 1.414997 17 O 3.591136 4.404573 3.851427 3.929015 2.283381 18 H 4.135590 3.748050 5.206975 4.115874 3.874750 19 O 2.904443 2.572172 3.866481 3.336209 2.356319 20 O 4.175249 3.796712 5.199754 4.377490 3.646123 6 7 8 9 10 6 H 0.000000 7 C 2.166493 0.000000 8 H 3.046988 1.094316 0.000000 9 C 2.785110 1.509333 2.150392 0.000000 10 H 2.606762 2.157385 2.679611 1.354382 0.000000 11 H 3.823818 2.196121 2.367674 1.085908 1.944948 12 C 3.045477 2.569392 3.468164 1.501783 2.254149 13 H 3.686571 2.937999 3.767258 2.145489 3.219672 14 H 3.859783 3.486361 4.281319 2.144618 2.533013 15 H 2.423019 2.772489 3.822783 2.152565 2.518032 16 O 2.056702 2.385416 2.643813 2.827177 1.991915 17 O 2.446928 2.810811 3.291216 2.470109 1.193983 18 H 4.373839 2.581029 2.429162 3.374109 4.518795 19 O 2.580425 1.425440 2.068685 2.449413 3.389499 20 O 3.935374 2.320227 2.569429 2.866933 4.106567 11 12 13 14 15 11 H 0.000000 12 C 2.193905 0.000000 13 H 2.594407 1.091835 0.000000 14 H 2.509276 1.088906 1.764755 0.000000 15 H 3.088646 1.089751 1.760433 1.766626 0.000000 16 O 3.496979 3.806365 4.654591 4.352567 3.643898 17 O 3.112353 3.172081 4.193498 3.408873 3.073397 18 H 3.446173 4.022341 3.614643 4.951945 4.461813 19 O 3.107953 2.871084 2.762990 3.942296 2.928561 20 O 3.088824 3.221509 2.711453 4.172666 3.645756 16 17 18 19 20 16 O 0.000000 17 O 1.390869 0.000000 18 H 4.865445 5.360033 0.000000 19 O 3.586729 4.037333 1.884333 0.000000 20 O 4.699727 5.001332 0.964496 1.424199 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 6 0 -1.404985 -2.014824 0.307876 2 1 0 -0.628447 -2.613420 0.778606 3 1 0 -2.339276 -2.164970 0.844825 4 1 0 -1.535740 -2.353254 -0.720234 5 6 0 -1.013739 -0.555306 0.335979 6 1 0 -0.935259 -0.185523 1.361977 7 6 0 0.320585 -0.269041 -0.401421 8 1 0 0.239140 -0.707620 -1.400692 9 6 0 0.594522 1.212009 -0.499075 10 1 0 -0.692519 1.633647 -0.489214 11 1 0 0.992309 1.536384 -1.456019 12 6 0 1.206486 1.876201 0.700801 13 1 0 2.252329 1.582794 0.811389 14 1 0 1.168790 2.960028 0.602756 15 1 0 0.687063 1.596076 1.616926 16 8 0 -2.025294 0.160093 -0.347525 17 8 0 -1.830274 1.522203 -0.144699 18 1 0 2.488084 -1.534934 -1.002401 19 8 0 1.305400 -0.971926 0.352217 20 8 0 2.560956 -0.865800 -0.311602 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0478130 1.3737481 0.9170735 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 514.4995130590 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 = 514.4873027558 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-2ts32.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999699 -0.000864 0.004830 -0.024040 Ang= -2.81 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 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) = -497.817024264 A.U. after 17 cycles NFock= 17 Conv=0.54D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7588, 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 6 -0.000057144 0.000163963 -0.000158954 2 1 0.000055056 -0.000069451 0.000017169 3 1 -0.000159383 0.000123246 -0.000016473 4 1 0.000043333 -0.000158921 -0.000037538 5 6 -0.000001796 -0.000056729 -0.000423339 6 1 -0.000379793 0.000263500 -0.000110492 7 6 0.001110831 0.001591802 0.002152306 8 1 0.000515266 -0.000778734 -0.000536958 9 6 -0.000664202 -0.000103335 0.001344250 10 1 -0.000864916 -0.000531608 0.000957125 11 1 -0.001457949 0.000743343 -0.000588415 12 6 -0.000353250 0.000375299 -0.000310176 13 1 0.000130063 -0.000438492 -0.000230208 14 1 0.000073405 0.000121391 -0.000056820 15 1 0.000188502 0.000126544 0.000073099 16 8 0.000555887 0.001361996 0.000328212 17 8 0.003374443 -0.002242137 -0.001109739 18 1 0.000503292 -0.001460202 0.001411734 19 8 0.000020631 -0.001580381 -0.002175754 20 8 -0.002632275 0.002548906 -0.000529027 ------------------------------------------------------------------- Cartesian Forces: Max 0.003374443 RMS 0.001026884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007450018 RMS 0.001515783 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.20315 0.00140 0.00190 0.00245 0.00620 Eigenvalues --- 0.01086 0.01206 0.02459 0.03130 0.03705 Eigenvalues --- 0.04372 0.04450 0.04482 0.05513 0.05612 Eigenvalues --- 0.05646 0.06157 0.06888 0.07037 0.10047 Eigenvalues --- 0.11216 0.11928 0.12295 0.13783 0.14023 Eigenvalues --- 0.14492 0.14786 0.16412 0.17285 0.17792 Eigenvalues --- 0.19086 0.21075 0.23717 0.24591 0.25405 Eigenvalues --- 0.26771 0.28359 0.29206 0.30553 0.31311 Eigenvalues --- 0.32320 0.32946 0.33027 0.33097 0.33194 Eigenvalues --- 0.33452 0.33540 0.33811 0.33965 0.38654 Eigenvalues --- 0.48724 0.49609 0.63179 1.35777 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.94117 -0.15520 -0.09936 -0.08627 -0.08104 D24 D21 D37 D33 D17 1 -0.06759 0.06599 -0.05946 -0.05493 -0.05445 RFO step: Lambda0=1.756052844D-05 Lambda=-2.08929757D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05826038 RMS(Int)= 0.02345283 Iteration 2 RMS(Cart)= 0.03441661 RMS(Int)= 0.00393425 Iteration 3 RMS(Cart)= 0.00423980 RMS(Int)= 0.00003937 Iteration 4 RMS(Cart)= 0.00005537 RMS(Int)= 0.00000760 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05530 0.00009 0.00000 0.00043 0.00043 2.05574 R2 2.05603 0.00012 0.00000 0.00044 0.00044 2.05648 R3 2.06027 0.00008 0.00000 0.00010 0.00010 2.06037 R4 2.85596 -0.00002 0.00000 -0.00040 -0.00040 2.85556 R5 2.06627 -0.00004 0.00000 0.00016 0.00016 2.06642 R6 2.93129 -0.00236 0.00000 0.00099 0.00099 2.93228 R7 2.67396 -0.00293 0.00000 -0.00209 -0.00209 2.67187 R8 2.06796 0.00076 0.00000 -0.00006 -0.00006 2.06789 R9 2.85223 0.00027 0.00000 0.00284 0.00284 2.85507 R10 2.69369 -0.00182 0.00000 -0.00847 -0.00847 2.68522 R11 2.05207 0.00014 0.00000 0.00074 0.00074 2.05281 R12 2.83796 -0.00032 0.00000 -0.00087 -0.00087 2.83709 R13 2.25630 -0.00111 0.00000 -0.00461 -0.00461 2.25169 R14 2.06327 0.00024 0.00000 0.00076 0.00076 2.06403 R15 2.05773 0.00013 0.00000 0.00020 0.00020 2.05793 R16 2.05933 -0.00006 0.00000 0.00018 0.00018 2.05951 R17 2.62836 -0.00220 0.00000 -0.00698 -0.00698 2.62138 R18 1.82263 -0.00003 0.00000 -0.00274 -0.00274 1.81990 R19 2.69135 -0.00229 0.00000 0.00135 0.00135 2.69270 A1 1.90028 0.00009 0.00000 -0.00001 -0.00001 1.90028 A2 1.89961 -0.00011 0.00000 -0.00117 -0.00117 1.89844 A3 1.91626 0.00003 0.00000 0.00045 0.00045 1.91671 A4 1.89607 -0.00001 0.00000 0.00031 0.00031 1.89638 A5 1.92453 -0.00019 0.00000 -0.00104 -0.00104 1.92349 A6 1.92662 0.00018 0.00000 0.00142 0.00142 1.92804 A7 1.94188 -0.00090 0.00000 0.00216 0.00216 1.94404 A8 1.97368 0.00284 0.00000 0.00078 0.00078 1.97446 A9 1.86942 0.00231 0.00000 0.00239 0.00239 1.87181 A10 1.89855 0.00001 0.00000 0.00170 0.00169 1.90024 A11 1.91090 0.00040 0.00000 -0.00663 -0.00663 1.90427 A12 1.86712 -0.00482 0.00000 -0.00088 -0.00088 1.86624 A13 1.87141 0.00064 0.00000 0.00277 0.00277 1.87418 A14 1.94762 -0.00364 0.00000 0.00109 0.00109 1.94871 A15 1.82550 0.00166 0.00000 -0.00099 -0.00100 1.82451 A16 1.92591 0.00062 0.00000 -0.00054 -0.00055 1.92536 A17 1.91408 -0.00078 0.00000 -0.00482 -0.00482 1.90926 A18 1.97434 0.00149 0.00000 0.00245 0.00245 1.97679 A19 2.00052 -0.00004 0.00000 -0.00166 -0.00171 1.99881 A20 2.04457 0.00068 0.00000 0.00740 0.00737 2.05193 A21 2.00722 -0.00031 0.00000 0.00315 0.00313 2.01034 A22 1.93093 -0.00073 0.00000 -0.00262 -0.00262 1.92832 A23 1.93281 0.00007 0.00000 0.00019 0.00019 1.93300 A24 1.94309 0.00046 0.00000 0.00115 0.00115 1.94424 A25 1.88573 0.00024 0.00000 0.00139 0.00139 1.88712 A26 1.87794 0.00005 0.00000 -0.00175 -0.00175 1.87619 A27 1.89130 -0.00007 0.00000 0.00168 0.00168 1.89299 A28 1.90123 -0.00745 0.00000 -0.00607 -0.00607 1.89516 A29 1.75477 -0.00083 0.00000 -0.00123 -0.00123 1.75355 A30 1.90276 -0.00138 0.00000 -0.01710 -0.01710 1.88566 A31 1.78803 -0.00039 0.00000 -0.01625 -0.01625 1.77178 D1 -1.10475 0.00003 0.00000 0.00374 0.00374 -1.10101 D2 1.03807 0.00145 0.00000 0.00818 0.00818 1.04625 D3 3.09060 -0.00137 0.00000 0.00908 0.00908 3.09968 D4 0.98903 0.00004 0.00000 0.00337 0.00337 0.99239 D5 3.13185 0.00146 0.00000 0.00781 0.00781 3.13965 D6 -1.09881 -0.00136 0.00000 0.00871 0.00871 -1.09010 D7 3.08418 0.00003 0.00000 0.00400 0.00400 3.08818 D8 -1.05619 0.00145 0.00000 0.00844 0.00844 -1.04775 D9 0.99634 -0.00137 0.00000 0.00934 0.00934 1.00568 D10 0.90985 0.00023 0.00000 -0.02975 -0.02975 0.88010 D11 3.02069 -0.00077 0.00000 -0.02797 -0.02797 2.99272 D12 -1.12195 0.00005 0.00000 -0.02502 -0.02502 -1.14697 D13 3.07656 0.00106 0.00000 -0.02514 -0.02514 3.05142 D14 -1.09578 0.00005 0.00000 -0.02337 -0.02337 -1.11915 D15 1.04476 0.00088 0.00000 -0.02041 -0.02041 1.02435 D16 -1.14403 -0.00112 0.00000 -0.03256 -0.03256 -1.17659 D17 0.96681 -0.00212 0.00000 -0.03078 -0.03078 0.93603 D18 3.10735 -0.00130 0.00000 -0.02783 -0.02783 3.07953 D19 2.96088 0.00084 0.00000 -0.01049 -0.01049 2.95039 D20 0.85327 0.00032 0.00000 -0.01074 -0.01074 0.84253 D21 -1.20125 0.00280 0.00000 -0.00874 -0.00875 -1.21000 D22 -2.42224 0.00148 0.00000 0.08422 0.08422 -2.33802 D23 1.43068 0.00118 0.00000 0.07141 0.07141 1.50209 D24 -0.34348 0.00034 0.00000 0.08804 0.08803 -0.25545 D25 -2.77374 0.00004 0.00000 0.07522 0.07522 -2.69852 D26 1.80809 0.00087 0.00000 0.08310 0.08309 1.89118 D27 -0.62218 0.00057 0.00000 0.07028 0.07029 -0.55189 D28 3.05609 0.00137 0.00000 -0.01653 -0.01653 3.03956 D29 1.05404 0.00013 0.00000 -0.01704 -0.01704 1.03700 D30 -1.10404 -0.00115 0.00000 -0.01446 -0.01446 -1.11850 D31 1.25684 0.00014 0.00000 -0.01088 -0.01086 1.24598 D32 -2.93595 0.00001 0.00000 -0.01072 -0.01071 -2.94665 D33 -0.83049 0.00027 0.00000 -0.00769 -0.00768 -0.83817 D34 -1.17075 -0.00027 0.00000 -0.02183 -0.02184 -1.19259 D35 0.91965 -0.00041 0.00000 -0.02167 -0.02168 0.89797 D36 3.02510 -0.00015 0.00000 -0.01864 -0.01865 3.00645 D37 0.93261 -0.00167 0.00000 0.00541 0.00541 0.93802 D38 -1.39768 -0.00370 0.00000 -0.41082 -0.41082 -1.80850 Item Value Threshold Converged? Maximum Force 0.007450 0.000450 NO RMS Force 0.001516 0.000300 NO Maximum Displacement 0.494483 0.001800 NO RMS Displacement 0.087065 0.001200 NO Predicted change in Energy=-1.262475D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526645 -1.939226 0.279405 2 1 0 -0.794801 -2.588872 0.754567 3 1 0 -2.474849 -2.033316 0.805071 4 1 0 -1.666140 -2.263362 -0.752214 5 6 0 -1.045520 -0.507430 0.322960 6 1 0 -0.952074 -0.149312 1.351926 7 6 0 0.307569 -0.296660 -0.406758 8 1 0 0.216640 -0.746073 -1.400344 9 6 0 0.655452 1.168913 -0.523796 10 1 0 -0.584915 1.662188 -0.459691 11 1 0 0.999070 1.473538 -1.508266 12 6 0 1.374710 1.806534 0.629494 13 1 0 2.405780 1.449874 0.681225 14 1 0 1.396068 2.889776 0.519605 15 1 0 0.896528 1.565319 1.578665 16 8 0 -2.005704 0.278271 -0.355132 17 8 0 -1.726510 1.616798 -0.121354 18 1 0 2.526449 -1.888976 -0.706190 19 8 0 1.246247 -1.036619 0.361657 20 8 0 2.496612 -1.006803 -0.321041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087848 0.000000 3 H 1.088241 1.770241 0.000000 4 H 1.090303 1.770755 1.769765 0.000000 5 C 1.511098 2.140454 2.145633 2.150456 0.000000 6 H 2.164307 2.516551 2.483418 3.067002 1.093505 7 C 2.556009 2.796092 3.496621 2.807629 1.551696 8 H 2.698928 3.010409 3.710117 2.503417 2.149366 9 C 3.881649 4.225920 4.671075 4.149996 2.533856 10 H 3.795167 4.426057 4.339150 4.082224 2.352008 11 H 4.606730 4.984132 5.451392 4.651815 3.384963 12 C 4.750910 4.903267 5.440072 5.264973 3.362426 13 H 5.206863 5.153695 5.997374 5.694155 3.983825 14 H 5.649709 5.905143 6.269157 6.127762 4.188202 15 H 4.454400 4.560378 4.991474 5.163241 3.105582 16 O 2.355722 3.304274 2.628613 2.594779 1.413892 17 O 3.584112 4.395791 3.839480 3.931573 2.274535 18 H 4.171510 3.695182 5.226636 4.209523 3.965700 19 O 2.917258 2.594176 3.877703 3.350762 2.352389 20 O 4.173313 3.807003 5.199739 4.369594 3.634667 6 7 8 9 10 6 H 0.000000 7 C 2.168267 0.000000 8 H 3.049100 1.094282 0.000000 9 C 2.800034 1.510836 2.151293 0.000000 10 H 2.588106 2.153234 2.706851 1.336390 0.000000 11 H 3.823782 2.196610 2.355954 1.086302 1.908955 12 C 3.124287 2.576051 3.460805 1.501324 2.246618 13 H 3.779209 2.938806 3.734628 2.143517 3.207963 14 H 3.929706 3.492329 4.277459 2.144428 2.527902 15 H 2.531541 2.784914 3.831355 2.153044 2.521696 16 O 2.051100 2.384207 2.660933 2.811305 1.986151 17 O 2.426819 2.807179 3.315842 2.456889 1.191541 18 H 4.400272 2.747464 2.668950 3.589510 4.727802 19 O 2.569156 1.420957 2.061348 2.448967 3.363231 20 O 3.927791 2.302946 2.535970 2.857398 4.079037 11 12 13 14 15 11 H 0.000000 12 C 2.195908 0.000000 13 H 2.602550 1.092240 0.000000 14 H 2.505115 1.089011 1.766057 0.000000 15 H 3.089998 1.089848 1.759707 1.767862 0.000000 16 O 3.433227 3.838265 4.680586 4.376891 3.717394 17 O 3.061508 3.196458 4.212816 3.432462 3.126187 18 H 3.779248 4.094796 3.617652 5.061305 4.450771 19 O 3.139841 2.858629 2.762117 3.932426 2.893699 20 O 3.131171 3.174436 2.654816 4.135361 3.575607 16 17 18 19 20 16 O 0.000000 17 O 1.387175 0.000000 18 H 5.035932 5.542576 0.000000 19 O 3.580211 4.013877 1.872359 0.000000 20 O 4.682246 4.975732 0.963047 1.424913 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 6 0 -1.464895 -1.989441 0.276650 2 1 0 -0.709582 -2.616283 0.745674 3 1 0 -2.408361 -2.121655 0.802635 4 1 0 -1.594196 -2.310029 -0.757403 5 6 0 -1.035259 -0.541737 0.331263 6 1 0 -0.953198 -0.188816 1.362993 7 6 0 0.308360 -0.276781 -0.398291 8 1 0 0.232133 -0.721130 -1.395384 9 6 0 0.603397 1.201204 -0.503836 10 1 0 -0.653735 1.649224 -0.434290 11 1 0 0.934465 1.525868 -1.486200 12 6 0 1.301047 1.854841 0.653755 13 1 0 2.344295 1.534916 0.701394 14 1 0 1.283463 2.939004 0.552635 15 1 0 0.833181 1.589011 1.601492 16 8 0 -2.023930 0.214532 -0.339316 17 8 0 -1.792482 1.560265 -0.095008 18 1 0 2.582370 -1.786172 -0.713209 19 8 0 1.274033 -0.988835 0.363005 20 8 0 2.521538 -0.908768 -0.320879 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0506974 1.3783939 0.9135641 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 514.6544290463 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 = 514.6423766502 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: "23-hp-rs-avtz-16ooh-15-2ts32.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.000602 -0.002366 0.012891 Ang= 1.50 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 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) = -497.818155633 A.U. after 16 cycles NFock= 16 Conv=0.70D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 6 -0.000047031 0.000035180 -0.000071048 2 1 -0.000027586 -0.000004110 0.000055459 3 1 -0.000001354 -0.000015425 -0.000022495 4 1 0.000012869 0.000000576 -0.000013591 5 6 -0.000006127 0.000084050 -0.000061165 6 1 0.000041709 -0.000103819 0.000058214 7 6 -0.000302767 0.000231269 -0.000622865 8 1 0.000267847 -0.000010862 0.000137597 9 6 0.000141463 -0.000136892 0.000244965 10 1 0.000029973 0.000056967 -0.000097554 11 1 -0.000342463 0.000074614 -0.000064535 12 6 0.000180349 -0.000065190 -0.000124089 13 1 0.000011081 -0.000050207 0.000061517 14 1 0.000053105 -0.000014352 -0.000025592 15 1 -0.000023153 0.000011321 0.000018752 16 8 -0.000007439 0.000105465 0.000080910 17 8 -0.000210630 -0.000033782 0.000064541 18 1 0.000042172 0.000044863 0.000305588 19 8 0.000641575 -0.000248404 0.000078896 20 8 -0.000453591 0.000038739 -0.000003505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641575 RMS 0.000174079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512731 RMS 0.000145548 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.20298 0.00155 0.00210 0.00246 0.00706 Eigenvalues --- 0.01088 0.01201 0.02459 0.03130 0.03703 Eigenvalues --- 0.04373 0.04451 0.04491 0.05514 0.05612 Eigenvalues --- 0.05647 0.06157 0.06891 0.07040 0.10051 Eigenvalues --- 0.11217 0.11929 0.12295 0.13784 0.14024 Eigenvalues --- 0.14492 0.14786 0.16413 0.17288 0.17792 Eigenvalues --- 0.19089 0.21077 0.23733 0.24595 0.25423 Eigenvalues --- 0.26789 0.28365 0.29225 0.30553 0.31317 Eigenvalues --- 0.32320 0.32945 0.33027 0.33097 0.33194 Eigenvalues --- 0.33452 0.33540 0.33810 0.33964 0.38676 Eigenvalues --- 0.48724 0.49615 0.63179 1.35893 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.94130 -0.15479 -0.09936 -0.08610 -0.08091 D24 D21 D37 D33 D17 1 -0.06744 0.06571 -0.05936 -0.05516 -0.05435 RFO step: Lambda0=8.685230854D-08 Lambda=-1.09707925D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03950746 RMS(Int)= 0.00051920 Iteration 2 RMS(Cart)= 0.00065911 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05574 0.00001 0.00000 0.00015 0.00015 2.05589 R2 2.05648 -0.00001 0.00000 -0.00006 -0.00006 2.05642 R3 2.06037 0.00001 0.00000 -0.00004 -0.00004 2.06033 R4 2.85556 0.00001 0.00000 0.00029 0.00029 2.85585 R5 2.06642 0.00002 0.00000 0.00021 0.00021 2.06663 R6 2.93228 0.00017 0.00000 0.00199 0.00199 2.93427 R7 2.67187 0.00018 0.00000 -0.00133 -0.00133 2.67054 R8 2.06789 -0.00014 0.00000 -0.00139 -0.00139 2.06650 R9 2.85507 -0.00018 0.00000 0.00085 0.00085 2.85592 R10 2.68522 0.00044 0.00000 0.00268 0.00268 2.68790 R11 2.05281 -0.00003 0.00000 0.00011 0.00011 2.05292 R12 2.83709 0.00000 0.00000 0.00000 0.00000 2.83709 R13 2.25169 0.00006 0.00000 0.00248 0.00248 2.25417 R14 2.06403 0.00003 0.00000 -0.00013 -0.00013 2.06391 R15 2.05793 -0.00001 0.00000 -0.00023 -0.00023 2.05770 R16 2.05951 0.00002 0.00000 0.00028 0.00028 2.05979 R17 2.62138 -0.00002 0.00000 -0.00068 -0.00068 2.62070 R18 1.81990 -0.00016 0.00000 -0.00081 -0.00081 1.81909 R19 2.69270 -0.00050 0.00000 -0.00141 -0.00141 2.69129 A1 1.90028 -0.00003 0.00000 -0.00089 -0.00089 1.89939 A2 1.89844 0.00001 0.00000 0.00066 0.00066 1.89911 A3 1.91671 0.00001 0.00000 -0.00041 -0.00041 1.91630 A4 1.89638 -0.00001 0.00000 -0.00006 -0.00006 1.89632 A5 1.92349 0.00002 0.00000 0.00064 0.00064 1.92412 A6 1.92804 -0.00001 0.00000 0.00005 0.00005 1.92810 A7 1.94404 0.00005 0.00000 -0.00041 -0.00042 1.94362 A8 1.97446 -0.00014 0.00000 -0.00183 -0.00183 1.97263 A9 1.87181 -0.00019 0.00000 -0.00054 -0.00054 1.87127 A10 1.90024 0.00000 0.00000 -0.00374 -0.00374 1.89649 A11 1.90427 -0.00002 0.00000 0.00086 0.00086 1.90514 A12 1.86624 0.00032 0.00000 0.00613 0.00613 1.87237 A13 1.87418 0.00002 0.00000 0.00487 0.00486 1.87904 A14 1.94871 0.00019 0.00000 0.00369 0.00367 1.95238 A15 1.82451 -0.00008 0.00000 -0.00612 -0.00611 1.81839 A16 1.92536 -0.00002 0.00000 0.00104 0.00102 1.92638 A17 1.90926 0.00009 0.00000 -0.00191 -0.00190 1.90736 A18 1.97679 -0.00019 0.00000 -0.00159 -0.00158 1.97521 A19 1.99881 0.00004 0.00000 -0.00210 -0.00210 1.99670 A20 2.05193 -0.00017 0.00000 0.00139 0.00139 2.05332 A21 2.01034 0.00009 0.00000 0.00161 0.00161 2.01195 A22 1.92832 0.00003 0.00000 0.00174 0.00174 1.93006 A23 1.93300 0.00001 0.00000 -0.00049 -0.00049 1.93251 A24 1.94424 -0.00001 0.00000 -0.00146 -0.00146 1.94278 A25 1.88712 -0.00001 0.00000 0.00083 0.00083 1.88795 A26 1.87619 -0.00003 0.00000 -0.00122 -0.00122 1.87497 A27 1.89299 0.00001 0.00000 0.00063 0.00063 1.89361 A28 1.89516 0.00051 0.00000 -0.00007 -0.00007 1.89509 A29 1.75355 0.00008 0.00000 -0.00348 -0.00348 1.75007 A30 1.88566 0.00013 0.00000 0.00009 0.00009 1.88575 A31 1.77178 -0.00014 0.00000 -0.00184 -0.00184 1.76994 D1 -1.10101 0.00001 0.00000 0.00447 0.00447 -1.09654 D2 1.04625 -0.00006 0.00000 -0.00214 -0.00214 1.04411 D3 3.09968 0.00013 0.00000 0.00400 0.00400 3.10368 D4 0.99239 0.00000 0.00000 0.00351 0.00351 0.99590 D5 3.13965 -0.00007 0.00000 -0.00310 -0.00310 3.13655 D6 -1.09010 0.00012 0.00000 0.00304 0.00304 -1.08706 D7 3.08818 0.00000 0.00000 0.00387 0.00387 3.09205 D8 -1.04775 -0.00007 0.00000 -0.00273 -0.00273 -1.05048 D9 1.00568 0.00012 0.00000 0.00340 0.00340 1.00909 D10 0.88010 -0.00007 0.00000 -0.03743 -0.03745 0.84265 D11 2.99272 0.00003 0.00000 -0.03074 -0.03074 2.96198 D12 -1.14697 -0.00014 0.00000 -0.03451 -0.03451 -1.18148 D13 3.05142 -0.00011 0.00000 -0.04208 -0.04208 3.00934 D14 -1.11915 0.00000 0.00000 -0.03539 -0.03537 -1.15452 D15 1.02435 -0.00018 0.00000 -0.03915 -0.03914 0.98521 D16 -1.17659 0.00004 0.00000 -0.03967 -0.03968 -1.21627 D17 0.93603 0.00014 0.00000 -0.03298 -0.03298 0.90305 D18 3.07953 -0.00003 0.00000 -0.03674 -0.03674 3.04278 D19 2.95039 -0.00005 0.00000 0.00011 0.00011 2.95049 D20 0.84253 0.00002 0.00000 0.00044 0.00044 0.84297 D21 -1.21000 -0.00014 0.00000 0.00103 0.00103 -1.20896 D22 -2.33802 0.00010 0.00000 0.04928 0.04927 -2.28874 D23 1.50209 0.00012 0.00000 0.04747 0.04747 1.54956 D24 -0.25545 0.00024 0.00000 0.05848 0.05848 -0.19697 D25 -2.69852 0.00025 0.00000 0.05667 0.05667 -2.64185 D26 1.89118 0.00020 0.00000 0.05562 0.05562 1.94680 D27 -0.55189 0.00022 0.00000 0.05382 0.05382 -0.49807 D28 3.03956 0.00000 0.00000 -0.02078 -0.02078 3.01878 D29 1.03700 -0.00002 0.00000 -0.02243 -0.02243 1.01457 D30 -1.11850 0.00007 0.00000 -0.02123 -0.02122 -1.13972 D31 1.24598 -0.00008 0.00000 -0.02700 -0.02700 1.21897 D32 -2.94665 -0.00007 0.00000 -0.02515 -0.02515 -2.97181 D33 -0.83817 -0.00006 0.00000 -0.02567 -0.02567 -0.86384 D34 -1.19259 -0.00004 0.00000 -0.02738 -0.02738 -1.21996 D35 0.89797 -0.00003 0.00000 -0.02552 -0.02553 0.87244 D36 3.00645 -0.00002 0.00000 -0.02604 -0.02604 2.98041 D37 0.93802 0.00021 0.00000 0.01002 0.01002 0.94804 D38 -1.80850 -0.00045 0.00000 -0.04085 -0.04085 -1.84935 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.166023 0.001800 NO RMS Displacement 0.039698 0.001200 NO Predicted change in Energy=-5.683482D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533455 -1.947241 0.247838 2 1 0 -0.801975 -2.606830 0.709869 3 1 0 -2.482010 -2.053900 0.770398 4 1 0 -1.671800 -2.248396 -0.790854 5 6 0 -1.052573 -0.516555 0.323784 6 1 0 -0.956689 -0.183062 1.360887 7 6 0 0.304153 -0.292807 -0.397502 8 1 0 0.234016 -0.753805 -1.386647 9 6 0 0.638913 1.175508 -0.523883 10 1 0 -0.597062 1.668927 -0.421741 11 1 0 0.940543 1.482856 -1.521248 12 6 0 1.398464 1.816236 0.601517 13 1 0 2.425796 1.446680 0.630812 14 1 0 1.429985 2.897704 0.478579 15 1 0 0.942874 1.590966 1.565770 16 8 0 -2.014364 0.283433 -0.333543 17 8 0 -1.735552 1.616059 -0.069678 18 1 0 2.539773 -1.904743 -0.618335 19 8 0 1.241759 -1.014687 0.391759 20 8 0 2.493170 -1.001780 -0.287993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087930 0.000000 3 H 1.088211 1.769721 0.000000 4 H 1.090282 1.771226 1.769683 0.000000 5 C 1.511250 2.140353 2.146202 2.150612 0.000000 6 H 2.164224 2.514441 2.485019 3.067080 1.093615 7 C 2.555468 2.793652 3.496877 2.807747 1.552747 8 H 2.686966 2.983682 3.704037 2.494175 2.153410 9 C 3.881533 4.231358 4.673800 4.139298 2.538256 10 H 3.794976 4.427712 4.339778 4.078815 2.353642 11 H 4.584310 4.973911 5.429011 4.613031 3.372581 12 C 4.783826 4.941375 5.483115 5.280762 3.395089 13 H 5.228866 5.182249 6.029934 5.697808 4.005947 14 H 5.684074 5.944328 6.317218 6.141243 4.224242 15 H 4.515313 4.625857 5.064336 5.208733 3.156894 16 O 2.354822 3.303364 2.626881 2.595504 1.413189 17 O 3.583122 4.394548 3.838167 3.931688 2.273613 18 H 4.164522 3.663923 5.212402 4.229090 3.964795 19 O 2.931242 2.610166 3.884558 3.377786 2.348769 20 O 4.170698 3.798671 5.194186 4.376517 3.630704 6 7 8 9 10 6 H 0.000000 7 C 2.166494 0.000000 8 H 3.048355 1.093547 0.000000 9 C 2.818513 1.511287 2.151871 0.000000 10 H 2.595565 2.158977 2.737036 1.334740 0.000000 11 H 3.831641 2.195627 2.349458 1.086360 1.899412 12 C 3.181285 2.577522 3.451644 1.501325 2.247416 13 H 3.824954 2.929951 3.703535 2.144716 3.208572 14 H 3.995722 3.494907 4.271173 2.143987 2.535623 15 H 2.607200 2.794817 3.836300 2.152126 2.515488 16 O 2.051192 2.389910 2.690744 2.805692 1.983966 17 O 2.426928 2.812763 3.351098 2.457330 1.192855 18 H 4.371126 2.764977 2.689140 3.620792 4.759149 19 O 2.542436 1.422374 2.060663 2.449240 3.353331 20 O 3.910323 2.303569 2.524343 2.869581 4.086576 11 12 13 14 15 11 H 0.000000 12 C 2.197035 0.000000 13 H 2.615081 1.092173 0.000000 14 H 2.498130 1.088889 1.766433 0.000000 15 H 3.088911 1.089996 1.758984 1.768283 0.000000 16 O 3.403048 3.856322 4.690219 4.399715 3.749972 17 O 3.047340 3.211328 4.223292 3.458875 3.138357 18 H 3.853390 4.078763 3.578462 5.049588 4.420450 19 O 3.160387 2.843005 2.741791 3.917878 2.873510 20 O 3.178834 3.151321 2.616046 4.113875 3.544317 16 17 18 19 20 16 O 0.000000 17 O 1.386814 0.000000 18 H 5.060571 5.565561 0.000000 19 O 3.579597 3.999766 1.870115 0.000000 20 O 4.687399 4.978236 0.962621 1.424169 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 6 0 -1.499885 -1.975953 0.242529 2 1 0 -0.753814 -2.624102 0.697363 3 1 0 -2.444067 -2.104526 0.768071 4 1 0 -1.636504 -2.273006 -0.797572 5 6 0 -1.046725 -0.536663 0.325997 6 1 0 -0.953197 -0.208099 1.364887 7 6 0 0.302460 -0.281758 -0.399086 8 1 0 0.237355 -0.737607 -1.390957 9 6 0 0.607978 1.193611 -0.517123 10 1 0 -0.636974 1.662100 -0.406925 11 1 0 0.899532 1.513266 -1.513615 12 6 0 1.359398 1.841746 0.609494 13 1 0 2.393859 1.492162 0.632356 14 1 0 1.369304 2.924399 0.493541 15 1 0 0.912178 1.601358 1.574014 16 8 0 -2.026590 0.248620 -0.322307 17 8 0 -1.772788 1.584701 -0.050782 18 1 0 2.568217 -1.848212 -0.639215 19 8 0 1.257150 -0.990278 0.381755 20 8 0 2.505324 -0.948497 -0.302769 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0532964 1.3782145 0.9095958 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 514.4466349760 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 = 514.4346425139 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.21D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-2ts32.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000144 -0.001759 0.007684 Ang= 0.90 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 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) = -497.818203486 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 6 -0.000001991 -0.000001267 0.000002496 2 1 0.000017151 -0.000000132 -0.000012664 3 1 -0.000014495 0.000009418 0.000007450 4 1 -0.000002395 -0.000006886 -0.000002198 5 6 0.000023551 -0.000037878 0.000014898 6 1 -0.000005733 0.000062616 -0.000010551 7 6 0.000189628 0.000026290 0.000355128 8 1 -0.000037128 -0.000066569 -0.000055465 9 6 0.000048803 0.000073970 -0.000065145 10 1 0.000103107 -0.000085307 0.000009288 11 1 0.000040382 0.000023997 -0.000019130 12 6 -0.000047895 0.000005970 0.000043707 13 1 -0.000015229 0.000042951 -0.000017858 14 1 -0.000004630 0.000018226 -0.000000295 15 1 -0.000022065 -0.000010376 0.000001861 16 8 0.000070593 0.000103617 -0.000014627 17 8 -0.000064946 -0.000133018 0.000008507 18 1 0.000080336 -0.000125351 0.000048074 19 8 -0.000396447 -0.000025589 -0.000091996 20 8 0.000039402 0.000125321 -0.000201479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396447 RMS 0.000091796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384695 RMS 0.000088419 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.20265 0.00163 0.00234 0.00294 0.00505 Eigenvalues --- 0.01064 0.01204 0.02469 0.03134 0.03690 Eigenvalues --- 0.04372 0.04449 0.04493 0.05514 0.05611 Eigenvalues --- 0.05646 0.06156 0.06888 0.07041 0.10050 Eigenvalues --- 0.11218 0.11929 0.12295 0.13784 0.14024 Eigenvalues --- 0.14490 0.14787 0.16418 0.17281 0.17794 Eigenvalues --- 0.19093 0.21079 0.23741 0.24601 0.25445 Eigenvalues --- 0.26772 0.28366 0.29209 0.30553 0.31327 Eigenvalues --- 0.32320 0.32944 0.33026 0.33096 0.33195 Eigenvalues --- 0.33452 0.33540 0.33808 0.33963 0.38726 Eigenvalues --- 0.48719 0.49615 0.63203 1.35793 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.94155 0.15396 0.09906 0.08563 0.08066 D21 D24 D37 D33 D17 1 -0.06578 0.06552 0.05894 0.05616 0.05531 RFO step: Lambda0=2.549433323D-07 Lambda=-1.40886790D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00812082 RMS(Int)= 0.00013097 Iteration 2 RMS(Cart)= 0.00013723 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05589 0.00001 0.00000 -0.00001 -0.00001 2.05588 R2 2.05642 0.00001 0.00000 0.00005 0.00005 2.05647 R3 2.06033 0.00000 0.00000 0.00000 0.00000 2.06034 R4 2.85585 0.00000 0.00000 -0.00004 -0.00004 2.85581 R5 2.06663 0.00001 0.00000 0.00002 0.00002 2.06666 R6 2.93427 -0.00009 0.00000 -0.00033 -0.00033 2.93393 R7 2.67054 -0.00014 0.00000 0.00018 0.00018 2.67072 R8 2.06650 0.00008 0.00000 0.00012 0.00012 2.06663 R9 2.85592 0.00016 0.00000 0.00018 0.00018 2.85610 R10 2.68790 -0.00031 0.00000 -0.00149 -0.00149 2.68640 R11 2.05292 0.00004 0.00000 0.00002 0.00002 2.05294 R12 2.83709 0.00000 0.00000 -0.00003 -0.00003 2.83706 R13 2.25417 0.00009 0.00000 -0.00061 -0.00061 2.25356 R14 2.06391 -0.00003 0.00000 -0.00002 -0.00002 2.06389 R15 2.05770 0.00002 0.00000 0.00009 0.00009 2.05780 R16 2.05979 0.00001 0.00000 0.00001 0.00001 2.05981 R17 2.62070 -0.00020 0.00000 -0.00016 -0.00016 2.62054 R18 1.81909 0.00010 0.00000 -0.00001 -0.00001 1.81908 R19 2.69129 0.00018 0.00000 0.00193 0.00193 2.69322 A1 1.89939 0.00002 0.00000 0.00023 0.00023 1.89962 A2 1.89911 -0.00001 0.00000 -0.00023 -0.00023 1.89888 A3 1.91630 -0.00001 0.00000 0.00014 0.00014 1.91644 A4 1.89632 0.00000 0.00000 0.00007 0.00007 1.89639 A5 1.92412 -0.00001 0.00000 -0.00016 -0.00016 1.92396 A6 1.92810 0.00001 0.00000 -0.00005 -0.00005 1.92804 A7 1.94362 -0.00001 0.00000 0.00033 0.00033 1.94394 A8 1.97263 0.00009 0.00000 0.00029 0.00029 1.97292 A9 1.87127 0.00008 0.00000 -0.00006 -0.00006 1.87121 A10 1.89649 -0.00001 0.00000 0.00080 0.00079 1.89729 A11 1.90514 0.00001 0.00000 -0.00038 -0.00038 1.90476 A12 1.87237 -0.00017 0.00000 -0.00108 -0.00108 1.87129 A13 1.87904 0.00002 0.00000 -0.00046 -0.00046 1.87858 A14 1.95238 -0.00011 0.00000 -0.00072 -0.00072 1.95166 A15 1.81839 0.00000 0.00000 0.00111 0.00111 1.81950 A16 1.92638 0.00002 0.00000 0.00014 0.00014 1.92652 A17 1.90736 -0.00007 0.00000 -0.00021 -0.00021 1.90714 A18 1.97521 0.00013 0.00000 0.00016 0.00016 1.97536 A19 1.99670 -0.00001 0.00000 0.00080 0.00079 1.99750 A20 2.05332 0.00008 0.00000 -0.00012 -0.00012 2.05320 A21 2.01195 -0.00002 0.00000 0.00032 0.00032 2.01227 A22 1.93006 0.00002 0.00000 0.00000 0.00000 1.93006 A23 1.93251 0.00000 0.00000 0.00007 0.00007 1.93258 A24 1.94278 -0.00003 0.00000 -0.00001 -0.00001 1.94277 A25 1.88795 -0.00001 0.00000 -0.00032 -0.00032 1.88763 A26 1.87497 0.00002 0.00000 0.00036 0.00036 1.87533 A27 1.89361 0.00001 0.00000 -0.00011 -0.00011 1.89350 A28 1.89509 -0.00038 0.00000 -0.00010 -0.00010 1.89499 A29 1.75007 -0.00017 0.00000 0.00028 0.00028 1.75035 A30 1.88575 -0.00016 0.00000 -0.00235 -0.00235 1.88340 A31 1.76994 0.00005 0.00000 -0.00174 -0.00174 1.76820 D1 -1.09654 0.00000 0.00000 -0.00116 -0.00116 -1.09770 D2 1.04411 0.00004 0.00000 0.00035 0.00035 1.04446 D3 3.10368 -0.00006 0.00000 -0.00084 -0.00084 3.10284 D4 0.99590 0.00000 0.00000 -0.00088 -0.00088 0.99502 D5 3.13655 0.00005 0.00000 0.00062 0.00063 3.13718 D6 -1.08706 -0.00006 0.00000 -0.00057 -0.00057 -1.08763 D7 3.09205 0.00000 0.00000 -0.00093 -0.00093 3.09112 D8 -1.05048 0.00005 0.00000 0.00058 0.00058 -1.04990 D9 1.00909 -0.00005 0.00000 -0.00062 -0.00062 1.00847 D10 0.84265 -0.00001 0.00000 0.00612 0.00612 0.84877 D11 2.96198 -0.00004 0.00000 0.00553 0.00553 2.96751 D12 -1.18148 0.00006 0.00000 0.00603 0.00603 -1.17545 D13 3.00934 0.00003 0.00000 0.00733 0.00733 3.01667 D14 -1.15452 0.00000 0.00000 0.00675 0.00675 -1.14777 D15 0.98521 0.00010 0.00000 0.00725 0.00725 0.99246 D16 -1.21627 -0.00006 0.00000 0.00672 0.00672 -1.20956 D17 0.90305 -0.00009 0.00000 0.00613 0.00613 0.90919 D18 3.04278 0.00001 0.00000 0.00663 0.00663 3.04941 D19 2.95049 0.00002 0.00000 -0.00021 -0.00021 2.95028 D20 0.84297 -0.00002 0.00000 -0.00035 -0.00035 0.84262 D21 -1.20896 0.00008 0.00000 -0.00049 -0.00049 -1.20946 D22 -2.28874 -0.00001 0.00000 -0.00850 -0.00850 -2.29724 D23 1.54956 -0.00006 0.00000 -0.00997 -0.00997 1.53960 D24 -0.19697 -0.00005 0.00000 -0.00946 -0.00946 -0.20643 D25 -2.64185 -0.00010 0.00000 -0.01093 -0.01093 -2.65278 D26 1.94680 -0.00002 0.00000 -0.00953 -0.00953 1.93728 D27 -0.49807 -0.00008 0.00000 -0.01100 -0.01100 -0.50907 D28 3.01878 -0.00002 0.00000 0.00076 0.00076 3.01954 D29 1.01457 -0.00001 0.00000 0.00083 0.00083 1.01540 D30 -1.13972 -0.00008 0.00000 0.00070 0.00070 -1.13902 D31 1.21897 0.00005 0.00000 0.00539 0.00539 1.22436 D32 -2.97181 0.00004 0.00000 0.00503 0.00503 -2.96678 D33 -0.86384 0.00003 0.00000 0.00493 0.00493 -0.85891 D34 -1.21996 -0.00001 0.00000 0.00372 0.00372 -1.21625 D35 0.87244 -0.00002 0.00000 0.00336 0.00336 0.87580 D36 2.98041 -0.00003 0.00000 0.00327 0.00327 2.98367 D37 0.94804 -0.00014 0.00000 -0.00152 -0.00152 0.94652 D38 -1.84935 -0.00020 0.00000 -0.04193 -0.04193 -1.89128 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.036420 0.001800 NO RMS Displacement 0.008098 0.001200 NO Predicted change in Energy=-6.937192D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532359 -1.945343 0.252174 2 1 0 -0.799966 -2.604055 0.713993 3 1 0 -2.479825 -2.050363 0.777087 4 1 0 -1.673017 -2.248992 -0.785483 5 6 0 -1.051072 -0.514578 0.323523 6 1 0 -0.953642 -0.177911 1.359469 7 6 0 0.303538 -0.292269 -0.401793 8 1 0 0.228137 -0.750079 -1.392101 9 6 0 0.640596 1.175897 -0.524901 10 1 0 -0.596297 1.668705 -0.426428 11 1 0 0.947466 1.484843 -1.520182 12 6 0 1.393763 1.814774 0.605809 13 1 0 2.422059 1.448164 0.637844 14 1 0 1.422895 2.896796 0.486785 15 1 0 0.934758 1.585019 1.567389 16 8 0 -2.013869 0.283836 -0.334452 17 8 0 -1.734501 1.616999 -0.074354 18 1 0 2.551907 -1.915520 -0.607793 19 8 0 1.242608 -1.018298 0.380467 20 8 0 2.490791 -1.003063 -0.307265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087924 0.000000 3 H 1.088235 1.769882 0.000000 4 H 1.090283 1.771077 1.769750 0.000000 5 C 1.511229 2.140429 2.146087 2.150558 0.000000 6 H 2.164447 2.515240 2.484850 3.067196 1.093628 7 C 2.555551 2.794111 3.496822 2.807624 1.552570 8 H 2.689171 2.988287 3.705290 2.495819 2.152952 9 C 3.881716 4.230617 4.673431 4.141325 2.537572 10 H 3.794476 4.427021 4.339077 4.078798 2.352865 11 H 4.588785 4.976359 5.433364 4.620415 3.375069 12 C 4.777627 4.934592 5.474788 5.277786 3.388626 13 H 5.225136 5.177618 6.023915 5.697760 4.001724 14 H 5.677576 5.937348 6.307922 6.138605 4.217184 15 H 4.503322 4.613664 5.049748 5.199628 3.146272 16 O 2.354829 3.303439 2.626998 2.595154 1.413285 17 O 3.582983 4.394559 3.837969 3.931332 2.273544 18 H 4.173926 3.668277 5.220575 4.241788 3.976361 19 O 2.928534 2.607293 3.883166 3.372672 2.349031 20 O 4.169724 3.799372 5.194197 4.372451 3.630606 6 7 8 9 10 6 H 0.000000 7 C 2.166938 0.000000 8 H 3.048789 1.093611 0.000000 9 C 2.815180 1.511382 2.152102 0.000000 10 H 2.593668 2.157713 2.731799 1.335088 0.000000 11 H 3.830320 2.196261 2.351322 1.086371 1.900870 12 C 3.170032 2.577495 3.453809 1.501308 2.246594 13 H 3.815785 2.932249 3.710289 2.144695 3.208081 14 H 3.982879 3.494662 4.272862 2.144060 2.533634 15 H 2.591757 2.792906 3.835436 2.152112 2.515240 16 O 2.051014 2.388892 2.685924 2.806818 1.983893 17 O 2.426374 2.811783 3.345364 2.457366 1.192534 18 H 4.379301 2.780745 2.715382 3.635497 4.773965 19 O 2.547197 1.421584 2.059877 2.448796 3.354495 20 O 3.914460 2.301790 2.521998 2.866784 4.084440 11 12 13 14 15 11 H 0.000000 12 C 2.197241 0.000000 13 H 2.613971 1.092164 0.000000 14 H 2.499512 1.088938 1.766261 0.000000 15 H 3.089221 1.090004 1.759217 1.768259 0.000000 16 O 3.408500 3.852248 4.688120 4.394694 3.742255 17 O 3.049726 3.207455 4.220511 3.452811 3.133892 18 H 3.868999 4.090137 3.589268 5.062722 4.427229 19 O 3.156785 2.846036 2.746048 3.920684 2.877640 20 O 3.169021 3.158699 2.628016 4.120657 3.554396 16 17 18 19 20 16 O 0.000000 17 O 1.386731 0.000000 18 H 5.075253 5.580013 0.000000 19 O 3.579288 4.001853 1.869740 0.000000 20 O 4.684955 4.977154 0.962616 1.425190 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 6 0 -1.489979 -1.980768 0.248666 2 1 0 -0.741162 -2.623873 0.706123 3 1 0 -2.433892 -2.111513 0.774204 4 1 0 -1.624642 -2.282353 -0.790387 5 6 0 -1.043506 -0.539117 0.326892 6 1 0 -0.952863 -0.205566 1.364461 7 6 0 0.304304 -0.280181 -0.398941 8 1 0 0.238691 -0.734538 -1.391533 9 6 0 0.605415 1.196364 -0.514794 10 1 0 -0.642951 1.658441 -0.412205 11 1 0 0.903320 1.517844 -1.508829 12 6 0 1.344386 1.847478 0.618298 13 1 0 2.381331 1.505811 0.647136 14 1 0 1.347052 2.930492 0.504895 15 1 0 0.892421 1.601642 1.579236 16 8 0 -2.026323 0.239065 -0.325701 17 8 0 -1.779078 1.577256 -0.058988 18 1 0 2.591171 -1.847207 -0.616224 19 8 0 1.261814 -0.987222 0.378343 20 8 0 2.508312 -0.938078 -0.310856 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0520554 1.3785938 0.9103320 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 514.4730358397 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 = 514.4610414355 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.20D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-2ts32.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000109 0.000418 -0.002254 Ang= 0.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 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) = -497.818209405 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 6 0.000001258 -0.000000051 0.000003419 2 1 -0.000003128 0.000000661 0.000002419 3 1 0.000000502 0.000000305 -0.000000762 4 1 0.000000860 0.000000267 0.000000613 5 6 -0.000001252 0.000006723 0.000001897 6 1 -0.000002356 0.000000662 -0.000000641 7 6 -0.000003547 -0.000021605 -0.000016675 8 1 -0.000006740 0.000017415 0.000001769 9 6 -0.000042074 0.000002216 -0.000002627 10 1 0.000025451 0.000002199 -0.000003077 11 1 0.000007292 -0.000008702 0.000002311 12 6 0.000003372 0.000010253 -0.000003846 13 1 0.000010893 -0.000028494 -0.000003910 14 1 -0.000002665 -0.000001507 0.000000583 15 1 0.000002856 -0.000002522 -0.000001987 16 8 0.000008202 0.000010650 -0.000006580 17 8 -0.000016371 -0.000013182 -0.000000160 18 1 -0.000016019 0.000028808 -0.000000751 19 8 0.000083623 -0.000000150 -0.000026112 20 8 -0.000050157 -0.000003947 0.000054117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083623 RMS 0.000018152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081872 RMS 0.000016831 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.20250 0.00160 0.00232 0.00282 0.00557 Eigenvalues --- 0.01058 0.01216 0.02482 0.03136 0.03684 Eigenvalues --- 0.04372 0.04449 0.04494 0.05514 0.05612 Eigenvalues --- 0.05646 0.06155 0.06891 0.07042 0.10050 Eigenvalues --- 0.11218 0.11930 0.12295 0.13783 0.14028 Eigenvalues --- 0.14489 0.14787 0.16429 0.17297 0.17794 Eigenvalues --- 0.19103 0.21081 0.23748 0.24603 0.25450 Eigenvalues --- 0.26814 0.28368 0.29224 0.30554 0.31331 Eigenvalues --- 0.32320 0.32943 0.33027 0.33096 0.33194 Eigenvalues --- 0.33452 0.33540 0.33807 0.33963 0.38781 Eigenvalues --- 0.48725 0.49616 0.63208 1.35818 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.94167 0.15366 0.09885 0.08561 0.08047 D24 D21 D37 D33 D17 1 0.06616 -0.06576 0.05885 0.05626 0.05512 RFO step: Lambda0=6.441461586D-09 Lambda=-4.14347626D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00127818 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R2 2.05647 0.00000 0.00000 0.00000 0.00000 2.05647 R3 2.06034 0.00000 0.00000 0.00000 0.00000 2.06034 R4 2.85581 0.00000 0.00000 -0.00001 -0.00001 2.85580 R5 2.06666 0.00000 0.00000 -0.00001 -0.00001 2.06665 R6 2.93393 -0.00001 0.00000 -0.00006 -0.00006 2.93387 R7 2.67072 -0.00001 0.00000 0.00001 0.00001 2.67073 R8 2.06663 -0.00001 0.00000 0.00002 0.00002 2.06665 R9 2.85610 -0.00003 0.00000 -0.00005 -0.00005 2.85605 R10 2.68640 0.00001 0.00000 0.00008 0.00008 2.68648 R11 2.05294 0.00000 0.00000 -0.00001 -0.00001 2.05294 R12 2.83706 -0.00001 0.00000 -0.00002 -0.00002 2.83705 R13 2.25356 0.00002 0.00000 -0.00025 -0.00025 2.25331 R14 2.06389 0.00002 0.00000 0.00005 0.00005 2.06394 R15 2.05780 0.00000 0.00000 -0.00002 -0.00002 2.05778 R16 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R17 2.62054 -0.00001 0.00000 0.00003 0.00003 2.62057 R18 1.81908 -0.00003 0.00000 -0.00002 -0.00002 1.81906 R19 2.69322 -0.00008 0.00000 -0.00042 -0.00042 2.69280 A1 1.89962 0.00000 0.00000 -0.00001 -0.00001 1.89961 A2 1.89888 0.00000 0.00000 -0.00001 -0.00001 1.89887 A3 1.91644 0.00000 0.00000 0.00000 0.00000 1.91644 A4 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A5 1.92396 0.00000 0.00000 -0.00003 -0.00003 1.92393 A6 1.92804 0.00000 0.00000 0.00004 0.00004 1.92809 A7 1.94394 -0.00001 0.00000 -0.00002 -0.00002 1.94392 A8 1.97292 0.00001 0.00000 0.00008 0.00008 1.97300 A9 1.87121 0.00001 0.00000 0.00011 0.00011 1.87132 A10 1.89729 0.00000 0.00000 0.00005 0.00005 1.89733 A11 1.90476 0.00000 0.00000 -0.00004 -0.00004 1.90472 A12 1.87129 -0.00003 0.00000 -0.00018 -0.00018 1.87112 A13 1.87858 0.00000 0.00000 -0.00007 -0.00007 1.87851 A14 1.95166 0.00000 0.00000 -0.00008 -0.00008 1.95158 A15 1.81950 0.00002 0.00000 0.00011 0.00011 1.81961 A16 1.92652 0.00000 0.00000 -0.00011 -0.00011 1.92640 A17 1.90714 0.00001 0.00000 0.00019 0.00019 1.90733 A18 1.97536 -0.00003 0.00000 -0.00002 -0.00002 1.97535 A19 1.99750 0.00002 0.00000 -0.00008 -0.00008 1.99742 A20 2.05320 -0.00005 0.00000 -0.00014 -0.00014 2.05307 A21 2.01227 0.00001 0.00000 -0.00006 -0.00006 2.01221 A22 1.93006 -0.00003 0.00000 -0.00027 -0.00027 1.92979 A23 1.93258 0.00001 0.00000 0.00010 0.00010 1.93268 A24 1.94277 0.00000 0.00000 0.00002 0.00002 1.94279 A25 1.88763 0.00002 0.00000 0.00019 0.00019 1.88782 A26 1.87533 0.00000 0.00000 -0.00007 -0.00007 1.87526 A27 1.89350 0.00000 0.00000 0.00005 0.00005 1.89355 A28 1.89499 -0.00002 0.00000 -0.00006 -0.00006 1.89494 A29 1.75035 0.00001 0.00000 0.00008 0.00008 1.75043 A30 1.88340 -0.00001 0.00000 0.00024 0.00024 1.88365 A31 1.76820 -0.00001 0.00000 0.00025 0.00025 1.76845 D1 -1.09770 0.00000 0.00000 0.00057 0.00057 -1.09713 D2 1.04446 0.00001 0.00000 0.00067 0.00067 1.04513 D3 3.10284 -0.00001 0.00000 0.00056 0.00056 3.10340 D4 0.99502 0.00000 0.00000 0.00054 0.00054 0.99556 D5 3.13718 0.00001 0.00000 0.00064 0.00064 3.13782 D6 -1.08763 -0.00001 0.00000 0.00053 0.00053 -1.08710 D7 3.09112 0.00000 0.00000 0.00055 0.00055 3.09167 D8 -1.04990 0.00001 0.00000 0.00065 0.00065 -1.04926 D9 1.00847 -0.00001 0.00000 0.00054 0.00054 1.00901 D10 0.84877 0.00001 0.00000 0.00074 0.00074 0.84951 D11 2.96751 0.00001 0.00000 0.00050 0.00050 2.96801 D12 -1.17545 -0.00001 0.00000 0.00051 0.00051 -1.17494 D13 3.01667 0.00001 0.00000 0.00080 0.00080 3.01747 D14 -1.14777 0.00001 0.00000 0.00056 0.00056 -1.14721 D15 0.99246 -0.00001 0.00000 0.00057 0.00057 0.99303 D16 -1.20956 0.00001 0.00000 0.00068 0.00068 -1.20888 D17 0.90919 0.00000 0.00000 0.00044 0.00044 0.90963 D18 3.04941 -0.00002 0.00000 0.00044 0.00044 3.04986 D19 2.95028 0.00000 0.00000 -0.00043 -0.00043 2.94985 D20 0.84262 0.00000 0.00000 -0.00045 -0.00045 0.84217 D21 -1.20946 0.00001 0.00000 -0.00038 -0.00038 -1.20984 D22 -2.29724 0.00000 0.00000 0.00009 0.00009 -2.29714 D23 1.53960 0.00003 0.00000 0.00049 0.00049 1.54009 D24 -0.20643 0.00000 0.00000 -0.00012 -0.00012 -0.20656 D25 -2.65278 0.00002 0.00000 0.00027 0.00027 -2.65251 D26 1.93728 -0.00001 0.00000 0.00003 0.00003 1.93730 D27 -0.50907 0.00002 0.00000 0.00042 0.00042 -0.50865 D28 3.01954 0.00003 0.00000 0.00186 0.00186 3.02140 D29 1.01540 0.00001 0.00000 0.00180 0.00180 1.01720 D30 -1.13902 0.00003 0.00000 0.00182 0.00182 -1.13720 D31 1.22436 -0.00002 0.00000 -0.00084 -0.00084 1.22351 D32 -2.96678 -0.00001 0.00000 -0.00072 -0.00072 -2.96750 D33 -0.85891 -0.00001 0.00000 -0.00059 -0.00059 -0.85949 D34 -1.21625 0.00000 0.00000 -0.00044 -0.00044 -1.21668 D35 0.87580 0.00001 0.00000 -0.00031 -0.00031 0.87549 D36 2.98367 0.00002 0.00000 -0.00018 -0.00018 2.98350 D37 0.94652 -0.00001 0.00000 -0.00017 -0.00017 0.94634 D38 -1.89128 0.00003 0.00000 0.00502 0.00502 -1.88626 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.006064 0.001800 NO RMS Displacement 0.001279 0.001200 NO Predicted change in Energy=-2.039531D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532493 -1.945418 0.252637 2 1 0 -0.800489 -2.603786 0.715561 3 1 0 -2.480396 -2.050055 0.776837 4 1 0 -1.672283 -2.249850 -0.784909 5 6 0 -1.051295 -0.514599 0.323378 6 1 0 -0.954227 -0.177395 1.359178 7 6 0 0.303441 -0.292478 -0.401689 8 1 0 0.228003 -0.750118 -1.392087 9 6 0 0.640589 1.175648 -0.524718 10 1 0 -0.596416 1.668606 -0.426419 11 1 0 0.947553 1.484525 -1.519988 12 6 0 1.394149 1.814139 0.605936 13 1 0 2.422126 1.446548 0.637903 14 1 0 1.424093 2.896124 0.486871 15 1 0 0.935038 1.584720 1.567547 16 8 0 -2.013831 0.283548 -0.335318 17 8 0 -1.734757 1.616797 -0.075258 18 1 0 2.551495 -1.912311 -0.610985 19 8 0 1.242421 -1.018581 0.380683 20 8 0 2.491247 -1.001501 -0.305371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087924 0.000000 3 H 1.088235 1.769876 0.000000 4 H 1.090285 1.771075 1.769750 0.000000 5 C 1.511224 2.140424 2.146061 2.150586 0.000000 6 H 2.164424 2.515006 2.484989 3.067211 1.093622 7 C 2.555584 2.794469 3.496820 2.807427 1.552537 8 H 2.689462 2.989325 3.705333 2.495786 2.152880 9 C 3.881703 4.230735 4.673302 4.141389 2.537454 10 H 3.794539 4.427087 4.338853 4.079252 2.352763 11 H 4.588827 4.976707 5.433184 4.620544 3.374891 12 C 4.777481 4.934219 5.474788 5.277637 3.388666 13 H 5.224259 5.176532 6.023310 5.696660 4.001210 14 H 5.677745 5.937177 6.308232 6.138893 4.217500 15 H 4.503284 4.613189 5.049950 5.199624 3.146524 16 O 2.354924 3.303520 2.626837 2.595552 1.413292 17 O 3.582988 4.394494 3.837688 3.931726 2.273517 18 H 4.174434 3.670648 5.221585 4.240812 3.975768 19 O 2.928408 2.607393 3.883329 3.371962 2.349131 20 O 4.170472 3.800677 5.194986 4.373021 3.630703 6 7 8 9 10 6 H 0.000000 7 C 2.166939 0.000000 8 H 3.048792 1.093623 0.000000 9 C 2.814822 1.511356 2.152005 0.000000 10 H 2.593087 2.157823 2.731740 1.335234 0.000000 11 H 3.829927 2.196181 2.351114 1.086367 1.900952 12 C 3.169929 2.577360 3.453607 1.501300 2.247061 13 H 3.815388 2.931517 3.709498 2.144517 3.208378 14 H 3.982943 3.494650 4.272726 2.144115 2.534434 15 H 2.591869 2.792969 3.835465 2.152118 2.515609 16 O 2.050986 2.388715 2.685339 2.806716 1.983872 17 O 2.426099 2.811786 3.344959 2.457416 1.192401 18 H 4.379676 2.778743 2.712827 3.632423 4.771412 19 O 2.547609 1.421625 2.060056 2.448795 3.354655 20 O 3.914226 2.301844 2.523176 2.865838 4.083844 11 12 13 14 15 11 H 0.000000 12 C 2.197190 0.000000 13 H 2.613867 1.092192 0.000000 14 H 2.499437 1.088928 1.766395 0.000000 15 H 3.089185 1.090005 1.759193 1.768280 0.000000 16 O 3.408164 3.852660 4.688010 4.395550 3.742962 17 O 3.049512 3.208274 4.221050 3.454127 3.134907 18 H 3.864895 4.087392 3.585860 5.059384 4.425851 19 O 3.156745 2.845710 2.744946 3.920357 2.877552 20 O 3.168377 3.156253 2.624402 4.118002 3.552203 16 17 18 19 20 16 O 0.000000 17 O 1.386747 0.000000 18 H 5.073460 5.577954 0.000000 19 O 3.579298 4.002086 1.869715 0.000000 20 O 4.684867 4.976701 0.962603 1.424966 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 6 0 -1.491612 -1.979731 0.248902 2 1 0 -0.743546 -2.623259 0.706992 3 1 0 -2.435893 -2.109518 0.774014 4 1 0 -1.625989 -2.281623 -0.790100 5 6 0 -1.044047 -0.538408 0.326847 6 1 0 -0.953152 -0.204748 1.364352 7 6 0 0.303850 -0.280497 -0.399120 8 1 0 0.237487 -0.734300 -1.391929 9 6 0 0.606194 1.195806 -0.514506 10 1 0 -0.641881 1.658998 -0.411503 11 1 0 0.904108 1.517312 -1.508527 12 6 0 1.346482 1.845574 0.618489 13 1 0 2.382867 1.502078 0.646779 14 1 0 1.350789 2.928605 0.505403 15 1 0 0.894540 1.600112 1.579534 16 8 0 -2.026201 0.240522 -0.325868 17 8 0 -1.778087 1.578504 -0.058832 18 1 0 2.588983 -1.845855 -0.620995 19 8 0 1.260973 -0.988642 0.377708 20 8 0 2.507874 -0.938417 -0.310219 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0527445 1.3784378 0.9103866 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 514.4900784453 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 = 514.4780833265 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.20D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-2ts32.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000090 -0.000029 0.000360 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 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) = -497.818209578 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 6 -0.000000469 0.000000400 -0.000000669 2 1 -0.000000336 0.000000786 -0.000000026 3 1 -0.000000135 0.000000859 -0.000000012 4 1 -0.000000191 0.000000443 0.000000568 5 6 -0.000005177 0.000002612 -0.000002562 6 1 0.000001778 -0.000001455 0.000000451 7 6 -0.000001930 -0.000003612 -0.000001848 8 1 0.000002425 -0.000002505 0.000001607 9 6 0.000000500 -0.000000947 -0.000000908 10 1 0.000005657 -0.000000244 -0.000001833 11 1 -0.000000189 0.000000165 -0.000000144 12 6 0.000001246 -0.000004562 -0.000000623 13 1 -0.000003925 0.000011803 0.000003315 14 1 0.000001664 -0.000000579 -0.000000971 15 1 -0.000001531 0.000000654 -0.000000825 16 8 -0.000000128 -0.000000864 0.000001748 17 8 -0.000001573 0.000001970 -0.000000261 18 1 0.000000003 -0.000001180 -0.000001104 19 8 -0.000012395 0.000006894 0.000009793 20 8 0.000014707 -0.000010639 -0.000005696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014707 RMS 0.000004059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017637 RMS 0.000005162 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.20233 0.00147 0.00237 0.00292 0.00382 Eigenvalues --- 0.01079 0.01317 0.02554 0.03147 0.03686 Eigenvalues --- 0.04372 0.04449 0.04494 0.05520 0.05618 Eigenvalues --- 0.05646 0.06155 0.06893 0.07047 0.10050 Eigenvalues --- 0.11218 0.11934 0.12295 0.13784 0.14037 Eigenvalues --- 0.14499 0.14787 0.16449 0.17305 0.17793 Eigenvalues --- 0.19117 0.21081 0.23754 0.24604 0.25466 Eigenvalues --- 0.26833 0.28369 0.29232 0.30558 0.31333 Eigenvalues --- 0.32322 0.32942 0.33026 0.33096 0.33195 Eigenvalues --- 0.33452 0.33541 0.33807 0.33963 0.38815 Eigenvalues --- 0.48724 0.49617 0.63209 1.35792 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.94162 -0.15345 -0.09895 -0.08547 -0.08033 D24 D21 D37 D33 D17 1 -0.06661 0.06536 -0.05894 -0.05721 -0.05462 RFO step: Lambda0=3.034683754D-10 Lambda=-3.61228608D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039263 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R2 2.05647 0.00000 0.00000 0.00000 0.00000 2.05646 R3 2.06034 0.00000 0.00000 0.00000 0.00000 2.06034 R4 2.85580 0.00000 0.00000 0.00000 0.00000 2.85580 R5 2.06665 0.00000 0.00000 0.00000 0.00000 2.06665 R6 2.93387 0.00000 0.00000 0.00003 0.00003 2.93390 R7 2.67073 0.00000 0.00000 -0.00002 -0.00002 2.67071 R8 2.06665 0.00000 0.00000 0.00000 0.00000 2.06665 R9 2.85605 0.00001 0.00000 0.00000 0.00000 2.85605 R10 2.68648 0.00000 0.00000 0.00002 0.00002 2.68650 R11 2.05294 0.00000 0.00000 0.00000 0.00000 2.05294 R12 2.83705 0.00000 0.00000 0.00000 0.00000 2.83705 R13 2.25331 0.00001 0.00000 0.00000 0.00000 2.25331 R14 2.06394 -0.00001 0.00000 -0.00003 -0.00003 2.06392 R15 2.05778 0.00000 0.00000 0.00001 0.00001 2.05778 R16 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R17 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R18 1.81906 0.00000 0.00000 0.00001 0.00001 1.81907 R19 2.69280 0.00002 0.00000 0.00003 0.00003 2.69282 A1 1.89961 0.00000 0.00000 0.00000 0.00000 1.89962 A2 1.89887 0.00000 0.00000 0.00001 0.00001 1.89888 A3 1.91644 0.00000 0.00000 -0.00001 -0.00001 1.91643 A4 1.89639 0.00000 0.00000 0.00000 0.00000 1.89638 A5 1.92393 0.00000 0.00000 0.00000 0.00000 1.92394 A6 1.92809 0.00000 0.00000 -0.00001 -0.00001 1.92808 A7 1.94392 0.00000 0.00000 -0.00001 -0.00001 1.94392 A8 1.97300 0.00000 0.00000 -0.00003 -0.00003 1.97296 A9 1.87132 0.00000 0.00000 -0.00002 -0.00002 1.87130 A10 1.89733 0.00000 0.00000 -0.00004 -0.00004 1.89729 A11 1.90472 0.00000 0.00000 0.00004 0.00004 1.90475 A12 1.87112 0.00000 0.00000 0.00007 0.00007 1.87119 A13 1.87851 0.00001 0.00000 0.00000 0.00000 1.87850 A14 1.95158 -0.00001 0.00000 0.00002 0.00002 1.95160 A15 1.81961 0.00000 0.00000 -0.00003 -0.00003 1.81958 A16 1.92640 0.00000 0.00000 0.00001 0.00001 1.92641 A17 1.90733 -0.00001 0.00000 -0.00002 -0.00002 1.90731 A18 1.97535 0.00001 0.00000 0.00003 0.00003 1.97538 A19 1.99742 -0.00001 0.00000 0.00004 0.00004 1.99746 A20 2.05307 0.00002 0.00000 0.00007 0.00007 2.05314 A21 2.01221 0.00000 0.00000 0.00002 0.00002 2.01223 A22 1.92979 0.00001 0.00000 0.00014 0.00014 1.92993 A23 1.93268 0.00000 0.00000 -0.00004 -0.00004 1.93264 A24 1.94279 0.00000 0.00000 -0.00002 -0.00002 1.94277 A25 1.88782 -0.00001 0.00000 -0.00009 -0.00009 1.88772 A26 1.87526 0.00000 0.00000 0.00002 0.00002 1.87528 A27 1.89355 0.00000 0.00000 -0.00001 -0.00001 1.89353 A28 1.89494 -0.00001 0.00000 0.00002 0.00002 1.89496 A29 1.75043 0.00000 0.00000 -0.00003 -0.00003 1.75040 A30 1.88365 0.00001 0.00000 0.00008 0.00008 1.88373 A31 1.76845 0.00000 0.00000 0.00006 0.00006 1.76850 D1 -1.09713 0.00000 0.00000 0.00007 0.00007 -1.09706 D2 1.04513 0.00000 0.00000 -0.00001 -0.00001 1.04512 D3 3.10340 0.00000 0.00000 0.00004 0.00004 3.10344 D4 0.99556 0.00000 0.00000 0.00008 0.00008 0.99563 D5 3.13782 0.00000 0.00000 -0.00001 -0.00001 3.13781 D6 -1.08710 0.00000 0.00000 0.00004 0.00004 -1.08705 D7 3.09167 0.00000 0.00000 0.00007 0.00007 3.09174 D8 -1.04926 0.00000 0.00000 -0.00002 -0.00002 -1.04927 D9 1.00901 0.00000 0.00000 0.00004 0.00004 1.00905 D10 0.84951 0.00000 0.00000 -0.00020 -0.00020 0.84931 D11 2.96801 -0.00001 0.00000 -0.00018 -0.00018 2.96783 D12 -1.17494 0.00000 0.00000 -0.00016 -0.00016 -1.17510 D13 3.01747 0.00000 0.00000 -0.00027 -0.00027 3.01721 D14 -1.14721 -0.00001 0.00000 -0.00025 -0.00025 -1.14746 D15 0.99303 0.00000 0.00000 -0.00022 -0.00022 0.99280 D16 -1.20888 0.00000 0.00000 -0.00021 -0.00021 -1.20908 D17 0.90963 -0.00001 0.00000 -0.00019 -0.00019 0.90944 D18 3.04986 0.00000 0.00000 -0.00016 -0.00016 3.04969 D19 2.94985 0.00000 0.00000 0.00012 0.00012 2.94997 D20 0.84217 0.00000 0.00000 0.00012 0.00012 0.84229 D21 -1.20984 0.00000 0.00000 0.00011 0.00011 -1.20973 D22 -2.29714 0.00000 0.00000 0.00005 0.00005 -2.29709 D23 1.54009 -0.00001 0.00000 -0.00014 -0.00014 1.53994 D24 -0.20656 0.00000 0.00000 0.00007 0.00007 -0.20649 D25 -2.65251 -0.00001 0.00000 -0.00013 -0.00013 -2.65264 D26 1.93730 0.00000 0.00000 0.00007 0.00007 1.93737 D27 -0.50865 0.00000 0.00000 -0.00013 -0.00013 -0.50878 D28 3.02140 0.00000 0.00000 -0.00050 -0.00050 3.02089 D29 1.01720 -0.00001 0.00000 -0.00047 -0.00047 1.01673 D30 -1.13720 -0.00001 0.00000 -0.00049 -0.00049 -1.13769 D31 1.22351 0.00001 0.00000 0.00045 0.00045 1.22397 D32 -2.96750 0.00000 0.00000 0.00041 0.00041 -2.96709 D33 -0.85949 0.00000 0.00000 0.00035 0.00035 -0.85915 D34 -1.21668 0.00000 0.00000 0.00025 0.00025 -1.21643 D35 0.87549 0.00000 0.00000 0.00020 0.00020 0.87569 D36 2.98350 0.00000 0.00000 0.00014 0.00014 2.98364 D37 0.94634 0.00000 0.00000 0.00006 0.00006 0.94641 D38 -1.88626 0.00000 0.00000 0.00170 0.00170 -1.88457 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001814 0.001800 NO RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-1.790969D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532427 -1.945409 0.252571 2 1 0 -0.800457 -2.603820 0.715487 3 1 0 -2.480359 -2.050064 0.776713 4 1 0 -1.672172 -2.249760 -0.785004 5 6 0 -1.051201 -0.514605 0.323435 6 1 0 -0.954108 -0.177505 1.359268 7 6 0 0.303601 -0.292514 -0.401552 8 1 0 0.228264 -0.750285 -1.391897 9 6 0 0.640724 1.175603 -0.524727 10 1 0 -0.596273 1.668562 -0.426496 11 1 0 0.947717 1.484422 -1.520005 12 6 0 1.394012 1.814387 0.605944 13 1 0 2.422154 1.447308 0.638036 14 1 0 1.423534 2.896381 0.486832 15 1 0 0.934909 1.584845 1.567528 16 8 0 -2.013721 0.283588 -0.335205 17 8 0 -1.734570 1.616829 -0.075190 18 1 0 2.550535 -1.912708 -0.611769 19 8 0 1.242507 -1.018541 0.380995 20 8 0 2.491296 -1.002153 -0.305175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087923 0.000000 3 H 1.088234 1.769877 0.000000 4 H 1.090284 1.771078 1.769747 0.000000 5 C 1.511225 2.140420 2.146063 2.150583 0.000000 6 H 2.164420 2.514969 2.485012 3.067207 1.093624 7 C 2.555570 2.794433 3.496816 2.807406 1.552552 8 H 2.689354 2.989134 3.705257 2.495676 2.152890 9 C 3.881687 4.230741 4.673311 4.141298 2.537478 10 H 3.794510 4.427083 4.338856 4.079134 2.352780 11 H 4.588777 4.976671 5.433158 4.620407 3.374915 12 C 4.777549 4.934394 5.474841 5.277642 3.388669 13 H 5.224732 5.177148 6.023743 5.697093 4.001534 14 H 5.677633 5.937224 6.308068 6.138707 4.217326 15 H 4.503282 4.613283 5.049951 5.199565 3.146441 16 O 2.354899 3.303496 2.626793 2.595540 1.413281 17 O 3.582991 4.394498 3.837713 3.931697 2.273523 18 H 4.173575 3.669931 5.220789 4.239678 3.975148 19 O 2.928453 2.607431 3.883344 3.372063 2.349119 20 O 4.170270 3.800358 5.194800 4.372782 3.630721 6 7 8 9 10 6 H 0.000000 7 C 2.166920 0.000000 8 H 3.048768 1.093624 0.000000 9 C 2.814930 1.511354 2.152011 0.000000 10 H 2.593254 2.157826 2.731791 1.335223 0.000000 11 H 3.830033 2.196206 2.351157 1.086367 1.900940 12 C 3.169984 2.577416 3.453676 1.501301 2.246871 13 H 3.815670 2.931892 3.709878 2.144606 3.208283 14 H 3.982851 3.494642 4.272758 2.144089 2.534034 15 H 2.591840 2.792901 3.835410 2.152104 2.515484 16 O 2.051006 2.388781 2.685514 2.806722 1.983847 17 O 2.426196 2.811804 3.345095 2.457395 1.192398 18 H 4.379320 2.778117 2.711599 3.632165 4.770977 19 O 2.547445 1.421633 2.060048 2.448825 3.354650 20 O 3.914233 2.301931 2.523037 2.866259 4.084179 11 12 13 14 15 11 H 0.000000 12 C 2.197207 0.000000 13 H 2.613902 1.092178 0.000000 14 H 2.499485 1.088931 1.766328 0.000000 15 H 3.089192 1.090003 1.759195 1.768272 0.000000 16 O 3.408206 3.852499 4.688116 4.395128 3.742737 17 O 3.049539 3.207958 4.220875 3.453512 3.134592 18 H 3.864507 4.087984 3.587228 5.060079 4.426337 19 O 3.156822 2.845880 2.745551 3.920534 2.877515 20 O 3.168833 3.157067 2.625698 4.118976 3.552733 16 17 18 19 20 16 O 0.000000 17 O 1.386746 0.000000 18 H 5.072735 5.577426 0.000000 19 O 3.579316 4.002033 1.869774 0.000000 20 O 4.684998 4.976937 0.962611 1.424981 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 6 0 -1.491155 -1.980014 0.248839 2 1 0 -0.742971 -2.623400 0.706933 3 1 0 -2.435430 -2.110018 0.773907 4 1 0 -1.625432 -2.281887 -0.790180 5 6 0 -1.043890 -0.538602 0.326856 6 1 0 -0.953033 -0.204992 1.364384 7 6 0 0.304006 -0.280434 -0.399052 8 1 0 0.237841 -0.734413 -1.391794 9 6 0 0.605988 1.195926 -0.514634 10 1 0 -0.642185 1.658838 -0.411700 11 1 0 0.903847 1.517411 -1.508676 12 6 0 1.345860 1.846184 0.618352 13 1 0 2.382476 1.503442 0.646770 14 1 0 1.349496 2.929213 0.505186 15 1 0 0.893995 1.600527 1.579382 16 8 0 -2.026214 0.240129 -0.325816 17 8 0 -1.778326 1.578171 -0.058869 18 1 0 2.588383 -1.845659 -0.621824 19 8 0 1.261225 -0.988262 0.377963 20 8 0 2.508085 -0.938467 -0.310099 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0525075 1.3784924 0.9103655 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 514.4850664916 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 = 514.4730708766 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.20D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-2ts32.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 0.000008 -0.000098 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 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) = -497.818209580 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 6 -0.000000483 0.000000377 -0.000000022 2 1 -0.000000343 0.000000222 0.000000348 3 1 -0.000000291 0.000000512 0.000000547 4 1 -0.000000833 0.000000068 0.000000239 5 6 0.000001768 -0.000000472 0.000000681 6 1 -0.000001775 0.000000874 -0.000000157 7 6 -0.000000752 0.000002589 0.000000315 8 1 0.000000653 -0.000000373 0.000000354 9 6 0.000000275 0.000001095 0.000000349 10 1 -0.000001826 -0.000000534 -0.000001649 11 1 0.000001992 -0.000001596 -0.000000429 12 6 -0.000000397 0.000001697 0.000000468 13 1 0.000002367 -0.000006484 -0.000001695 14 1 -0.000000666 0.000000204 -0.000000550 15 1 0.000000124 0.000000142 -0.000000249 16 8 0.000000037 -0.000000950 -0.000001862 17 8 0.000001446 0.000001260 -0.000002161 18 1 0.000001035 -0.000000834 0.000004848 19 8 0.000005177 -0.000002086 -0.000000917 20 8 -0.000007509 0.000004288 0.000001539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007509 RMS 0.000001975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011885 RMS 0.000003015 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20216 0.00144 0.00223 0.00285 0.00497 Eigenvalues --- 0.01072 0.01331 0.02611 0.03167 0.03694 Eigenvalues --- 0.04372 0.04449 0.04498 0.05528 0.05626 Eigenvalues --- 0.05646 0.06156 0.06894 0.07052 0.10051 Eigenvalues --- 0.11220 0.11942 0.12295 0.13790 0.14048 Eigenvalues --- 0.14518 0.14787 0.16468 0.17301 0.17793 Eigenvalues --- 0.19123 0.21083 0.23764 0.24609 0.25509 Eigenvalues --- 0.26834 0.28371 0.29234 0.30568 0.31323 Eigenvalues --- 0.32328 0.32939 0.33026 0.33096 0.33197 Eigenvalues --- 0.33452 0.33541 0.33809 0.33965 0.38805 Eigenvalues --- 0.48721 0.49620 0.63216 1.35811 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.94157 0.15325 0.09916 0.08526 0.08028 D24 D21 D37 D33 D17 1 0.06667 -0.06494 0.05905 0.05830 0.05414 RFO step: Lambda0=6.527631213D-11 Lambda=-1.09495909D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023559 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R2 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 R3 2.06034 0.00000 0.00000 0.00000 0.00000 2.06034 R4 2.85580 0.00000 0.00000 0.00000 0.00000 2.85580 R5 2.06665 0.00000 0.00000 0.00000 0.00000 2.06665 R6 2.93390 0.00000 0.00000 -0.00001 -0.00001 2.93389 R7 2.67071 0.00000 0.00000 0.00000 0.00000 2.67072 R8 2.06665 0.00000 0.00000 0.00000 0.00000 2.06665 R9 2.85605 0.00000 0.00000 0.00001 0.00001 2.85605 R10 2.68650 0.00000 0.00000 0.00000 0.00000 2.68649 R11 2.05294 0.00000 0.00000 0.00000 0.00000 2.05294 R12 2.83705 0.00000 0.00000 0.00000 0.00000 2.83705 R13 2.25331 0.00000 0.00000 0.00000 0.00000 2.25330 R14 2.06392 0.00000 0.00000 0.00001 0.00001 2.06393 R15 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R16 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R17 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R18 1.81907 0.00000 0.00000 -0.00001 -0.00001 1.81906 R19 2.69282 -0.00001 0.00000 0.00000 0.00000 2.69282 A1 1.89962 0.00000 0.00000 0.00000 0.00000 1.89961 A2 1.89888 0.00000 0.00000 0.00000 0.00000 1.89888 A3 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A4 1.89638 0.00000 0.00000 0.00000 0.00000 1.89639 A5 1.92394 0.00000 0.00000 0.00001 0.00001 1.92395 A6 1.92808 0.00000 0.00000 -0.00001 -0.00001 1.92807 A7 1.94392 0.00000 0.00000 0.00000 0.00000 1.94392 A8 1.97296 0.00000 0.00000 0.00000 0.00000 1.97296 A9 1.87130 0.00000 0.00000 -0.00001 -0.00001 1.87129 A10 1.89729 0.00000 0.00000 0.00001 0.00001 1.89730 A11 1.90475 0.00000 0.00000 0.00000 0.00000 1.90475 A12 1.87119 0.00000 0.00000 0.00000 0.00000 1.87119 A13 1.87850 0.00000 0.00000 0.00002 0.00002 1.87852 A14 1.95160 0.00001 0.00000 0.00001 0.00001 1.95161 A15 1.81958 0.00000 0.00000 0.00000 0.00000 1.81958 A16 1.92641 0.00000 0.00000 0.00001 0.00001 1.92642 A17 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A18 1.97538 -0.00001 0.00000 -0.00003 -0.00003 1.97534 A19 1.99746 0.00000 0.00000 -0.00002 -0.00002 1.99744 A20 2.05314 -0.00001 0.00000 -0.00004 -0.00004 2.05310 A21 2.01223 0.00000 0.00000 -0.00001 -0.00001 2.01222 A22 1.92993 -0.00001 0.00000 -0.00005 -0.00005 1.92987 A23 1.93264 0.00000 0.00000 0.00002 0.00002 1.93266 A24 1.94277 0.00000 0.00000 0.00000 0.00000 1.94278 A25 1.88772 0.00000 0.00000 0.00004 0.00004 1.88776 A26 1.87528 0.00000 0.00000 -0.00001 -0.00001 1.87527 A27 1.89353 0.00000 0.00000 0.00001 0.00001 1.89354 A28 1.89496 0.00000 0.00000 0.00000 0.00000 1.89496 A29 1.75040 0.00000 0.00000 0.00000 0.00000 1.75040 A30 1.88373 -0.00001 0.00000 -0.00005 -0.00005 1.88368 A31 1.76850 0.00000 0.00000 -0.00003 -0.00003 1.76847 D1 -1.09706 0.00000 0.00000 -0.00030 -0.00030 -1.09735 D2 1.04512 0.00000 0.00000 -0.00028 -0.00028 1.04483 D3 3.10344 0.00000 0.00000 -0.00029 -0.00029 3.10315 D4 0.99563 0.00000 0.00000 -0.00029 -0.00029 0.99534 D5 3.13781 0.00000 0.00000 -0.00028 -0.00028 3.13753 D6 -1.08705 0.00000 0.00000 -0.00029 -0.00029 -1.08734 D7 3.09174 0.00000 0.00000 -0.00029 -0.00029 3.09145 D8 -1.04927 0.00000 0.00000 -0.00028 -0.00028 -1.04955 D9 1.00905 0.00000 0.00000 -0.00028 -0.00028 1.00877 D10 0.84931 0.00000 0.00000 -0.00008 -0.00008 0.84923 D11 2.96783 0.00000 0.00000 -0.00005 -0.00005 2.96778 D12 -1.17510 0.00000 0.00000 -0.00008 -0.00008 -1.17518 D13 3.01721 0.00000 0.00000 -0.00007 -0.00007 3.01714 D14 -1.14746 0.00000 0.00000 -0.00004 -0.00004 -1.14750 D15 0.99280 0.00000 0.00000 -0.00007 -0.00007 0.99273 D16 -1.20908 0.00000 0.00000 -0.00007 -0.00007 -1.20915 D17 0.90944 0.00001 0.00000 -0.00004 -0.00004 0.90940 D18 3.04969 0.00000 0.00000 -0.00007 -0.00007 3.04962 D19 2.94997 0.00000 0.00000 0.00000 0.00000 2.94997 D20 0.84229 0.00000 0.00000 0.00000 0.00000 0.84229 D21 -1.20973 0.00000 0.00000 -0.00001 -0.00001 -1.20973 D22 -2.29709 0.00000 0.00000 0.00005 0.00005 -2.29704 D23 1.53994 0.00000 0.00000 0.00014 0.00014 1.54009 D24 -0.20649 0.00000 0.00000 0.00008 0.00008 -0.20641 D25 -2.65264 0.00001 0.00000 0.00017 0.00017 -2.65247 D26 1.93737 0.00000 0.00000 0.00006 0.00006 1.93743 D27 -0.50878 0.00000 0.00000 0.00015 0.00015 -0.50863 D28 3.02089 0.00000 0.00000 0.00005 0.00005 3.02094 D29 1.01673 0.00000 0.00000 0.00003 0.00003 1.01675 D30 -1.13769 0.00001 0.00000 0.00004 0.00004 -1.13764 D31 1.22397 0.00000 0.00000 -0.00011 -0.00011 1.22386 D32 -2.96709 0.00000 0.00000 -0.00009 -0.00009 -2.96718 D33 -0.85915 0.00000 0.00000 -0.00006 -0.00006 -0.85921 D34 -1.21643 0.00000 0.00000 -0.00001 -0.00001 -1.21644 D35 0.87569 0.00000 0.00000 0.00001 0.00001 0.87570 D36 2.98364 0.00000 0.00000 0.00003 0.00003 2.98367 D37 0.94641 0.00000 0.00000 0.00001 0.00001 0.94642 D38 -1.88457 -0.00001 0.00000 -0.00096 -0.00096 -1.88553 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001377 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-5.442157D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0882 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0903 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5112 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0936 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5526 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4133 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0936 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5114 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4216 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0864 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5013 -DE/DX = 0.0 ! ! R13 R(10,17) 1.1924 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0922 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0889 -DE/DX = 0.0 ! ! R16 R(12,15) 1.09 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3867 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9626 -DE/DX = 0.0 ! ! R19 R(19,20) 1.425 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.84 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7978 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.8034 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6548 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.2335 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.471 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.3782 -DE/DX = 0.0 ! ! A8 A(1,5,7) 113.0426 -DE/DX = 0.0 ! ! A9 A(1,5,16) 107.2176 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.7066 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.1344 -DE/DX = 0.0 ! ! A12 A(7,5,16) 107.2111 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.6303 -DE/DX = 0.0 ! ! A14 A(5,7,9) 111.8182 -DE/DX = 0.0 ! ! A15 A(5,7,19) 104.2541 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.3754 -DE/DX = 0.0 ! ! A17 A(8,7,19) 109.2809 -DE/DX = 0.0 ! ! A18 A(9,7,19) 113.1807 -DE/DX = 0.0 ! ! A19 A(7,9,11) 114.446 -DE/DX = 0.0 ! ! A20 A(7,9,12) 117.6363 -DE/DX = 0.0 ! ! A21 A(11,9,12) 115.2924 -DE/DX = 0.0 ! ! A22 A(9,12,13) 110.5768 -DE/DX = 0.0 ! ! A23 A(9,12,14) 110.7321 -DE/DX = 0.0 ! ! A24 A(9,12,15) 111.3127 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.1586 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.4455 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.4915 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.573 -DE/DX = 0.0 ! ! A29 A(10,17,16) 100.2903 -DE/DX = 0.0 ! ! A30 A(7,19,20) 107.9295 -DE/DX = 0.0 ! ! A31 A(18,20,19) 101.3278 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -62.8567 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 59.8807 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 177.8141 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 57.0457 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 179.7831 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -62.2835 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 177.1436 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -60.119 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 57.8144 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 48.6617 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 170.0441 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -67.3283 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 172.8732 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -65.7444 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 56.8833 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -69.2754 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 52.1069 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 174.7346 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 169.0208 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 48.2598 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -69.3124 -DE/DX = 0.0 ! ! D22 D(5,7,9,11) -131.6136 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) 88.2323 -DE/DX = 0.0 ! ! D24 D(8,7,9,11) -11.831 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) -151.9851 -DE/DX = 0.0 ! ! D26 D(19,7,9,11) 111.0032 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) -29.1509 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) 173.0845 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) 58.2541 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) -65.1847 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 70.1283 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) -170.0019 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -49.2254 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -69.6965 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) 50.1734 -DE/DX = 0.0 ! ! D36 D(11,9,12,15) 170.9498 -DE/DX = 0.0 ! ! D37 D(5,16,17,10) 54.225 -DE/DX = 0.0 ! ! D38 D(7,19,20,18) -107.9776 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532427 -1.945409 0.252571 2 1 0 -0.800457 -2.603820 0.715487 3 1 0 -2.480359 -2.050064 0.776713 4 1 0 -1.672172 -2.249760 -0.785004 5 6 0 -1.051201 -0.514605 0.323435 6 1 0 -0.954108 -0.177505 1.359268 7 6 0 0.303601 -0.292514 -0.401552 8 1 0 0.228264 -0.750285 -1.391897 9 6 0 0.640724 1.175603 -0.524727 10 1 0 -0.596273 1.668562 -0.426496 11 1 0 0.947717 1.484422 -1.520005 12 6 0 1.394012 1.814387 0.605944 13 1 0 2.422154 1.447308 0.638036 14 1 0 1.423534 2.896381 0.486832 15 1 0 0.934909 1.584845 1.567528 16 8 0 -2.013721 0.283588 -0.335205 17 8 0 -1.734570 1.616829 -0.075190 18 1 0 2.550535 -1.912708 -0.611769 19 8 0 1.242507 -1.018541 0.380995 20 8 0 2.491296 -1.002153 -0.305175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087923 0.000000 3 H 1.088234 1.769877 0.000000 4 H 1.090284 1.771078 1.769747 0.000000 5 C 1.511225 2.140420 2.146063 2.150583 0.000000 6 H 2.164420 2.514969 2.485012 3.067207 1.093624 7 C 2.555570 2.794433 3.496816 2.807406 1.552552 8 H 2.689354 2.989134 3.705257 2.495676 2.152890 9 C 3.881687 4.230741 4.673311 4.141298 2.537478 10 H 3.794510 4.427083 4.338856 4.079134 2.352780 11 H 4.588777 4.976671 5.433158 4.620407 3.374915 12 C 4.777549 4.934394 5.474841 5.277642 3.388669 13 H 5.224732 5.177148 6.023743 5.697093 4.001534 14 H 5.677633 5.937224 6.308068 6.138707 4.217326 15 H 4.503282 4.613283 5.049951 5.199565 3.146441 16 O 2.354899 3.303496 2.626793 2.595540 1.413281 17 O 3.582991 4.394498 3.837713 3.931697 2.273523 18 H 4.173575 3.669931 5.220789 4.239678 3.975148 19 O 2.928453 2.607431 3.883344 3.372063 2.349119 20 O 4.170270 3.800358 5.194800 4.372782 3.630721 6 7 8 9 10 6 H 0.000000 7 C 2.166920 0.000000 8 H 3.048768 1.093624 0.000000 9 C 2.814930 1.511354 2.152011 0.000000 10 H 2.593254 2.157826 2.731791 1.335223 0.000000 11 H 3.830033 2.196206 2.351157 1.086367 1.900940 12 C 3.169984 2.577416 3.453676 1.501301 2.246871 13 H 3.815670 2.931892 3.709878 2.144606 3.208283 14 H 3.982851 3.494642 4.272758 2.144089 2.534034 15 H 2.591840 2.792901 3.835410 2.152104 2.515484 16 O 2.051006 2.388781 2.685514 2.806722 1.983847 17 O 2.426196 2.811804 3.345095 2.457395 1.192398 18 H 4.379320 2.778117 2.711599 3.632165 4.770977 19 O 2.547445 1.421633 2.060048 2.448825 3.354650 20 O 3.914233 2.301931 2.523037 2.866259 4.084179 11 12 13 14 15 11 H 0.000000 12 C 2.197207 0.000000 13 H 2.613902 1.092178 0.000000 14 H 2.499485 1.088931 1.766328 0.000000 15 H 3.089192 1.090003 1.759195 1.768272 0.000000 16 O 3.408206 3.852499 4.688116 4.395128 3.742737 17 O 3.049539 3.207958 4.220875 3.453512 3.134592 18 H 3.864507 4.087984 3.587228 5.060079 4.426337 19 O 3.156822 2.845880 2.745551 3.920534 2.877515 20 O 3.168833 3.157067 2.625698 4.118976 3.552733 16 17 18 19 20 16 O 0.000000 17 O 1.386746 0.000000 18 H 5.072735 5.577426 0.000000 19 O 3.579316 4.002033 1.869774 0.000000 20 O 4.684998 4.976937 0.962611 1.424981 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 6 0 -1.491155 -1.980014 0.248839 2 1 0 -0.742971 -2.623400 0.706933 3 1 0 -2.435430 -2.110018 0.773907 4 1 0 -1.625432 -2.281887 -0.790180 5 6 0 -1.043890 -0.538602 0.326856 6 1 0 -0.953033 -0.204992 1.364384 7 6 0 0.304006 -0.280434 -0.399052 8 1 0 0.237841 -0.734413 -1.391794 9 6 0 0.605988 1.195926 -0.514634 10 1 0 -0.642185 1.658838 -0.411700 11 1 0 0.903847 1.517411 -1.508676 12 6 0 1.345860 1.846184 0.618352 13 1 0 2.382476 1.503442 0.646770 14 1 0 1.349496 2.929213 0.505186 15 1 0 0.893995 1.600527 1.579382 16 8 0 -2.026214 0.240129 -0.325816 17 8 0 -1.778326 1.578171 -0.058869 18 1 0 2.588383 -1.845659 -0.621824 19 8 0 1.261225 -0.988262 0.377963 20 8 0 2.508085 -0.938467 -0.310099 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0525075 1.3784924 0.9103655 ********************************************************************** 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 -- -19.32988 -19.32535 -19.32514 -19.31141 -10.35793 Alpha occ. eigenvalues -- -10.35762 -10.31357 -10.28870 -10.28400 -1.25565 Alpha occ. eigenvalues -- -1.25102 -1.04056 -0.99891 -0.90362 -0.85224 Alpha occ. eigenvalues -- -0.79704 -0.72124 -0.69808 -0.63711 -0.63179 Alpha occ. eigenvalues -- -0.59683 -0.59002 -0.56169 -0.54624 -0.52835 Alpha occ. eigenvalues -- -0.51230 -0.50264 -0.48808 -0.47352 -0.46692 Alpha occ. eigenvalues -- -0.44790 -0.44245 -0.41774 -0.40676 -0.37514 Alpha occ. eigenvalues -- -0.35569 -0.30872 Alpha virt. eigenvalues -- 0.02507 0.03506 0.03804 0.04107 0.05298 Alpha virt. eigenvalues -- 0.05600 0.05751 0.06027 0.07364 0.07847 Alpha virt. eigenvalues -- 0.08228 0.09161 0.10042 0.10610 0.10760 Alpha virt. eigenvalues -- 0.11265 0.11648 0.12118 0.12865 0.13283 Alpha virt. eigenvalues -- 0.13598 0.13887 0.14381 0.14913 0.15185 Alpha virt. eigenvalues -- 0.15411 0.16314 0.16742 0.17329 0.17851 Alpha virt. eigenvalues -- 0.18635 0.18998 0.19354 0.20705 0.20857 Alpha virt. eigenvalues -- 0.21860 0.21884 0.22471 0.22696 0.23477 Alpha virt. eigenvalues -- 0.23700 0.23953 0.24129 0.24804 0.25164 Alpha virt. eigenvalues -- 0.25618 0.26418 0.27239 0.27863 0.28044 Alpha virt. eigenvalues -- 0.28178 0.28936 0.29512 0.30644 0.30953 Alpha virt. eigenvalues -- 0.31051 0.31460 0.32407 0.33099 0.33782 Alpha virt. eigenvalues -- 0.34597 0.34699 0.35346 0.35702 0.35766 Alpha virt. eigenvalues -- 0.36833 0.36854 0.37952 0.38278 0.38343 Alpha virt. eigenvalues -- 0.39051 0.39520 0.39776 0.40204 0.40333 Alpha virt. eigenvalues -- 0.40846 0.41155 0.41844 0.42023 0.42397 Alpha virt. eigenvalues -- 0.43132 0.43734 0.44007 0.44455 0.44647 Alpha virt. eigenvalues -- 0.45288 0.46084 0.46507 0.47215 0.47725 Alpha virt. eigenvalues -- 0.48346 0.48791 0.49702 0.50378 0.50424 Alpha virt. eigenvalues -- 0.51347 0.52007 0.52481 0.52809 0.53061 Alpha virt. eigenvalues -- 0.53922 0.54304 0.54679 0.55857 0.56148 Alpha virt. eigenvalues -- 0.56782 0.57206 0.57770 0.58118 0.58395 Alpha virt. eigenvalues -- 0.59106 0.59642 0.60143 0.60612 0.61183 Alpha virt. eigenvalues -- 0.62397 0.63224 0.63470 0.64213 0.64801 Alpha virt. eigenvalues -- 0.65411 0.66854 0.67149 0.68454 0.69094 Alpha virt. eigenvalues -- 0.70878 0.71460 0.72455 0.72790 0.73276 Alpha virt. eigenvalues -- 0.73995 0.74817 0.75242 0.75429 0.77152 Alpha virt. eigenvalues -- 0.77914 0.78613 0.79446 0.80100 0.80324 Alpha virt. eigenvalues -- 0.81451 0.81641 0.82623 0.82706 0.83573 Alpha virt. eigenvalues -- 0.83798 0.84303 0.85156 0.85813 0.86766 Alpha virt. eigenvalues -- 0.87017 0.88099 0.88477 0.88954 0.90428 Alpha virt. eigenvalues -- 0.90795 0.91004 0.91464 0.92105 0.92981 Alpha virt. eigenvalues -- 0.93860 0.94516 0.95015 0.95379 0.96269 Alpha virt. eigenvalues -- 0.96687 0.96800 0.97503 0.98555 0.99325 Alpha virt. eigenvalues -- 0.99379 1.00056 1.00849 1.01018 1.02642 Alpha virt. eigenvalues -- 1.03080 1.03463 1.03807 1.04636 1.05232 Alpha virt. eigenvalues -- 1.06274 1.06472 1.07338 1.08415 1.08885 Alpha virt. eigenvalues -- 1.09616 1.10067 1.11569 1.11709 1.12447 Alpha virt. eigenvalues -- 1.13586 1.13929 1.14292 1.14941 1.15839 Alpha virt. eigenvalues -- 1.16296 1.17189 1.17826 1.18500 1.19201 Alpha virt. eigenvalues -- 1.19850 1.21766 1.22066 1.23031 1.23408 Alpha virt. eigenvalues -- 1.23967 1.25257 1.25926 1.26548 1.27754 Alpha virt. eigenvalues -- 1.28063 1.28759 1.29847 1.30760 1.31655 Alpha virt. eigenvalues -- 1.31994 1.33269 1.33545 1.34052 1.34720 Alpha virt. eigenvalues -- 1.35241 1.36444 1.37214 1.38000 1.39580 Alpha virt. eigenvalues -- 1.39750 1.40758 1.42280 1.42495 1.43404 Alpha virt. eigenvalues -- 1.44123 1.45349 1.46139 1.47052 1.47394 Alpha virt. eigenvalues -- 1.47893 1.48736 1.48858 1.49878 1.51046 Alpha virt. eigenvalues -- 1.51378 1.52128 1.52673 1.53947 1.54978 Alpha virt. eigenvalues -- 1.55633 1.55854 1.56659 1.57066 1.58390 Alpha virt. eigenvalues -- 1.59183 1.59525 1.60859 1.61584 1.62228 Alpha virt. eigenvalues -- 1.62644 1.63361 1.63756 1.64566 1.64911 Alpha virt. eigenvalues -- 1.65495 1.66335 1.66956 1.68364 1.68832 Alpha virt. eigenvalues -- 1.70450 1.71507 1.71949 1.72244 1.72288 Alpha virt. eigenvalues -- 1.74255 1.75380 1.75931 1.76254 1.76763 Alpha virt. eigenvalues -- 1.77267 1.78582 1.80122 1.80269 1.80857 Alpha virt. eigenvalues -- 1.82494 1.82864 1.83553 1.84951 1.86322 Alpha virt. eigenvalues -- 1.87603 1.87984 1.88246 1.90482 1.90524 Alpha virt. eigenvalues -- 1.92233 1.93883 1.93984 1.96284 1.96814 Alpha virt. eigenvalues -- 1.97218 1.98571 1.99171 1.99807 2.00730 Alpha virt. eigenvalues -- 2.02537 2.04404 2.05382 2.05861 2.06799 Alpha virt. eigenvalues -- 2.08001 2.09948 2.10187 2.11340 2.11994 Alpha virt. eigenvalues -- 2.12592 2.13586 2.15062 2.16474 2.17194 Alpha virt. eigenvalues -- 2.18088 2.19194 2.20847 2.21252 2.22182 Alpha virt. eigenvalues -- 2.24009 2.25396 2.26415 2.27090 2.28247 Alpha virt. eigenvalues -- 2.29184 2.30748 2.31379 2.32808 2.34148 Alpha virt. eigenvalues -- 2.34948 2.35718 2.36273 2.38071 2.39391 Alpha virt. eigenvalues -- 2.40544 2.41599 2.43669 2.43691 2.46935 Alpha virt. eigenvalues -- 2.47366 2.48385 2.51814 2.53251 2.54362 Alpha virt. eigenvalues -- 2.54921 2.56477 2.57046 2.59165 2.60473 Alpha virt. eigenvalues -- 2.61716 2.62645 2.66114 2.67061 2.68948 Alpha virt. eigenvalues -- 2.70813 2.71814 2.73730 2.77400 2.77920 Alpha virt. eigenvalues -- 2.80498 2.82014 2.83416 2.84147 2.85449 Alpha virt. eigenvalues -- 2.87144 2.88612 2.89589 2.92057 2.92926 Alpha virt. eigenvalues -- 2.95385 2.99746 3.00737 3.01397 3.04314 Alpha virt. eigenvalues -- 3.04478 3.06635 3.08868 3.11839 3.12143 Alpha virt. eigenvalues -- 3.15507 3.17148 3.19343 3.21891 3.23287 Alpha virt. eigenvalues -- 3.24020 3.24710 3.27544 3.27962 3.29393 Alpha virt. eigenvalues -- 3.30527 3.31052 3.34508 3.34644 3.36541 Alpha virt. eigenvalues -- 3.38776 3.40007 3.41517 3.43076 3.43726 Alpha virt. eigenvalues -- 3.46236 3.46780 3.47767 3.48106 3.49562 Alpha virt. eigenvalues -- 3.50108 3.52504 3.53882 3.55224 3.55786 Alpha virt. eigenvalues -- 3.56981 3.57496 3.59429 3.60693 3.62422 Alpha virt. eigenvalues -- 3.62974 3.64522 3.65173 3.67942 3.68216 Alpha virt. eigenvalues -- 3.69585 3.72568 3.73664 3.74225 3.75665 Alpha virt. eigenvalues -- 3.76162 3.77174 3.78353 3.79626 3.80202 Alpha virt. eigenvalues -- 3.82783 3.84489 3.85665 3.86717 3.88167 Alpha virt. eigenvalues -- 3.90067 3.91050 3.91989 3.95364 3.96068 Alpha virt. eigenvalues -- 3.97182 3.98417 3.99630 4.01682 4.03099 Alpha virt. eigenvalues -- 4.03452 4.04377 4.06172 4.07162 4.07570 Alpha virt. eigenvalues -- 4.08629 4.09953 4.10315 4.10706 4.14664 Alpha virt. eigenvalues -- 4.15348 4.16128 4.17566 4.19667 4.21569 Alpha virt. eigenvalues -- 4.23140 4.24773 4.25021 4.25397 4.27198 Alpha virt. eigenvalues -- 4.29440 4.30017 4.31784 4.32528 4.33489 Alpha virt. eigenvalues -- 4.35024 4.38443 4.39258 4.39928 4.41686 Alpha virt. eigenvalues -- 4.43068 4.45824 4.47831 4.48057 4.49122 Alpha virt. eigenvalues -- 4.51227 4.52209 4.54329 4.57655 4.58600 Alpha virt. eigenvalues -- 4.59348 4.60250 4.60762 4.62641 4.64633 Alpha virt. eigenvalues -- 4.66526 4.67450 4.68537 4.69597 4.70203 Alpha virt. eigenvalues -- 4.73585 4.73920 4.76376 4.77608 4.78542 Alpha virt. eigenvalues -- 4.83026 4.85087 4.85904 4.88680 4.89860 Alpha virt. eigenvalues -- 4.92306 4.92827 4.93347 4.94574 4.96501 Alpha virt. eigenvalues -- 4.98757 5.00216 5.01671 5.02457 5.04341 Alpha virt. eigenvalues -- 5.04875 5.08037 5.08802 5.09565 5.11836 Alpha virt. eigenvalues -- 5.12469 5.14606 5.15801 5.18448 5.19156 Alpha virt. eigenvalues -- 5.19743 5.22118 5.24336 5.26320 5.27058 Alpha virt. eigenvalues -- 5.28452 5.29265 5.32714 5.34112 5.36867 Alpha virt. eigenvalues -- 5.37845 5.39536 5.43434 5.44027 5.48707 Alpha virt. eigenvalues -- 5.48990 5.52774 5.53591 5.54276 5.59332 Alpha virt. eigenvalues -- 5.61724 5.65200 5.65841 5.68095 5.70696 Alpha virt. eigenvalues -- 5.73694 5.79211 5.81762 5.83846 5.88838 Alpha virt. eigenvalues -- 5.90933 5.94149 5.95863 5.97241 5.97573 Alpha virt. eigenvalues -- 6.03263 6.04543 6.08005 6.15179 6.18703 Alpha virt. eigenvalues -- 6.22802 6.28370 6.29613 6.31852 6.37004 Alpha virt. eigenvalues -- 6.38128 6.43967 6.44825 6.45520 6.49991 Alpha virt. eigenvalues -- 6.51896 6.53579 6.56994 6.58449 6.59519 Alpha virt. eigenvalues -- 6.62428 6.66769 6.68098 6.69657 6.71409 Alpha virt. eigenvalues -- 6.73529 6.78517 6.80955 6.82059 6.87169 Alpha virt. eigenvalues -- 6.90135 6.93166 6.94870 6.97346 7.00604 Alpha virt. eigenvalues -- 7.03474 7.04282 7.05801 7.08594 7.10324 Alpha virt. eigenvalues -- 7.10888 7.13601 7.18676 7.20643 7.24454 Alpha virt. eigenvalues -- 7.28613 7.33105 7.37090 7.41924 7.48353 Alpha virt. eigenvalues -- 7.54518 7.59428 7.62559 7.72465 7.82537 Alpha virt. eigenvalues -- 7.83433 7.98240 8.04937 8.24622 8.35358 Alpha virt. eigenvalues -- 8.45748 14.34746 14.92926 15.25790 15.76767 Alpha virt. eigenvalues -- 17.32443 17.71026 18.18240 18.55633 18.86315 Beta occ. eigenvalues -- -19.32906 -19.32511 -19.32355 -19.30037 -10.35807 Beta occ. eigenvalues -- -10.35729 -10.30636 -10.28871 -10.28428 -1.25258 Beta occ. eigenvalues -- -1.23985 -1.03820 -0.98124 -0.89115 -0.84633 Beta occ. eigenvalues -- -0.79517 -0.71485 -0.68812 -0.62969 -0.62470 Beta occ. eigenvalues -- -0.58756 -0.58347 -0.55878 -0.53269 -0.52087 Beta occ. eigenvalues -- -0.50568 -0.49208 -0.48620 -0.46814 -0.46364 Beta occ. eigenvalues -- -0.44375 -0.42651 -0.40497 -0.39940 -0.37109 Beta occ. eigenvalues -- -0.33801 Beta virt. eigenvalues -- -0.04840 0.02535 0.03560 0.03864 0.04149 Beta virt. eigenvalues -- 0.05353 0.05648 0.05820 0.06123 0.07407 Beta virt. eigenvalues -- 0.07946 0.08282 0.09273 0.10115 0.10706 Beta virt. eigenvalues -- 0.10912 0.11325 0.11731 0.12260 0.13019 Beta virt. eigenvalues -- 0.13380 0.13662 0.14085 0.14434 0.14992 Beta virt. eigenvalues -- 0.15254 0.15491 0.16517 0.16808 0.17442 Beta virt. eigenvalues -- 0.17964 0.18767 0.19197 0.19525 0.20862 Beta virt. eigenvalues -- 0.20960 0.22022 0.22252 0.22537 0.22906 Beta virt. eigenvalues -- 0.23624 0.23865 0.24002 0.24233 0.24860 Beta virt. eigenvalues -- 0.25255 0.25716 0.26599 0.27333 0.28044 Beta virt. eigenvalues -- 0.28195 0.28323 0.29319 0.29711 0.30784 Beta virt. eigenvalues -- 0.31104 0.31144 0.31598 0.32579 0.33225 Beta virt. eigenvalues -- 0.33856 0.34768 0.34778 0.35396 0.35785 Beta virt. eigenvalues -- 0.35861 0.36913 0.36928 0.38065 0.38384 Beta virt. eigenvalues -- 0.38522 0.39075 0.39603 0.39917 0.40352 Beta virt. eigenvalues -- 0.40460 0.41027 0.41346 0.41925 0.42226 Beta virt. eigenvalues -- 0.42623 0.43471 0.44011 0.44113 0.44531 Beta virt. eigenvalues -- 0.44806 0.45466 0.46208 0.46626 0.47381 Beta virt. eigenvalues -- 0.47931 0.48455 0.48855 0.49883 0.50434 Beta virt. eigenvalues -- 0.50509 0.51468 0.52051 0.52728 0.52938 Beta virt. eigenvalues -- 0.53142 0.54010 0.54399 0.54730 0.55941 Beta virt. eigenvalues -- 0.56262 0.56915 0.57467 0.57829 0.58195 Beta virt. eigenvalues -- 0.58758 0.59269 0.59817 0.60229 0.60801 Beta virt. eigenvalues -- 0.61265 0.62495 0.63281 0.63561 0.64264 Beta virt. eigenvalues -- 0.64893 0.65477 0.67044 0.67377 0.68499 Beta virt. eigenvalues -- 0.69261 0.71047 0.71517 0.72479 0.72853 Beta virt. eigenvalues -- 0.73319 0.74081 0.74990 0.75340 0.75514 Beta virt. eigenvalues -- 0.77369 0.77948 0.78625 0.79542 0.80226 Beta virt. eigenvalues -- 0.80375 0.81541 0.81712 0.82713 0.82753 Beta virt. eigenvalues -- 0.83651 0.83896 0.84357 0.85257 0.85908 Beta virt. eigenvalues -- 0.86880 0.87134 0.88205 0.88536 0.89062 Beta virt. eigenvalues -- 0.90481 0.90864 0.91092 0.91588 0.92153 Beta virt. eigenvalues -- 0.93037 0.93916 0.94579 0.95130 0.95552 Beta virt. eigenvalues -- 0.96345 0.96730 0.96887 0.97596 0.98635 Beta virt. eigenvalues -- 0.99406 0.99529 1.00222 1.00919 1.01074 Beta virt. eigenvalues -- 1.02708 1.03166 1.03557 1.03935 1.04699 Beta virt. eigenvalues -- 1.05263 1.06308 1.06675 1.07433 1.08515 Beta virt. eigenvalues -- 1.08954 1.09862 1.10109 1.11674 1.11896 Beta virt. eigenvalues -- 1.12521 1.13626 1.14062 1.14356 1.15100 Beta virt. eigenvalues -- 1.15865 1.16327 1.17215 1.17901 1.18605 Beta virt. eigenvalues -- 1.19271 1.19941 1.21838 1.22180 1.23091 Beta virt. eigenvalues -- 1.23456 1.24014 1.25325 1.25971 1.26567 Beta virt. eigenvalues -- 1.27859 1.28111 1.28840 1.29918 1.30871 Beta virt. eigenvalues -- 1.31693 1.32073 1.33372 1.33697 1.34113 Beta virt. eigenvalues -- 1.34799 1.35288 1.36595 1.37290 1.38062 Beta virt. eigenvalues -- 1.39661 1.39825 1.40851 1.42366 1.42591 Beta virt. eigenvalues -- 1.43513 1.44239 1.45404 1.46258 1.47128 Beta virt. eigenvalues -- 1.47494 1.48089 1.48846 1.48982 1.49971 Beta virt. eigenvalues -- 1.51230 1.51580 1.52177 1.52778 1.53977 Beta virt. eigenvalues -- 1.55080 1.55777 1.55952 1.56818 1.57279 Beta virt. eigenvalues -- 1.58473 1.59266 1.59622 1.60957 1.61684 Beta virt. eigenvalues -- 1.62367 1.62807 1.63444 1.63805 1.64654 Beta virt. eigenvalues -- 1.65001 1.65585 1.66446 1.67079 1.68523 Beta virt. eigenvalues -- 1.69068 1.70569 1.71703 1.72160 1.72361 Beta virt. eigenvalues -- 1.72482 1.74409 1.75527 1.76068 1.76536 Beta virt. eigenvalues -- 1.76912 1.77332 1.78703 1.80247 1.80387 Beta virt. eigenvalues -- 1.80995 1.82628 1.83031 1.83790 1.85083 Beta virt. eigenvalues -- 1.86503 1.87726 1.88108 1.88460 1.90631 Beta virt. eigenvalues -- 1.90666 1.92485 1.94091 1.94115 1.96507 Beta virt. eigenvalues -- 1.96975 1.97402 1.98689 1.99362 2.00116 Beta virt. eigenvalues -- 2.00977 2.02790 2.04570 2.05527 2.06024 Beta virt. eigenvalues -- 2.07037 2.08173 2.10082 2.10325 2.11421 Beta virt. eigenvalues -- 2.12088 2.12672 2.13799 2.15256 2.16920 Beta virt. eigenvalues -- 2.17363 2.18310 2.19320 2.20956 2.21523 Beta virt. eigenvalues -- 2.22563 2.24205 2.25554 2.26598 2.27195 Beta virt. eigenvalues -- 2.28461 2.29504 2.30858 2.31674 2.32976 Beta virt. eigenvalues -- 2.34503 2.35108 2.36111 2.36509 2.38634 Beta virt. eigenvalues -- 2.39640 2.40728 2.41804 2.43865 2.43976 Beta virt. eigenvalues -- 2.47106 2.47602 2.48595 2.52022 2.53437 Beta virt. eigenvalues -- 2.54694 2.55372 2.56788 2.57452 2.59429 Beta virt. eigenvalues -- 2.60780 2.61893 2.62907 2.66375 2.67196 Beta virt. eigenvalues -- 2.69116 2.71080 2.72026 2.73862 2.77621 Beta virt. eigenvalues -- 2.78044 2.80744 2.82223 2.83612 2.84417 Beta virt. eigenvalues -- 2.85680 2.87512 2.88783 2.89802 2.92313 Beta virt. eigenvalues -- 2.93193 2.95740 3.00039 3.00909 3.01828 Beta virt. eigenvalues -- 3.04626 3.04960 3.06996 3.09105 3.11993 Beta virt. eigenvalues -- 3.12456 3.15673 3.17277 3.19686 3.22069 Beta virt. eigenvalues -- 3.23547 3.24225 3.25015 3.27743 3.28423 Beta virt. eigenvalues -- 3.29726 3.30879 3.31439 3.34709 3.34827 Beta virt. eigenvalues -- 3.36716 3.39033 3.40251 3.41916 3.43301 Beta virt. eigenvalues -- 3.43884 3.46437 3.47004 3.48082 3.48528 Beta virt. eigenvalues -- 3.49924 3.50476 3.52703 3.54074 3.55530 Beta virt. eigenvalues -- 3.56120 3.57215 3.57675 3.59770 3.60846 Beta virt. eigenvalues -- 3.62567 3.63331 3.64833 3.65629 3.68147 Beta virt. eigenvalues -- 3.68644 3.69915 3.72679 3.73883 3.74445 Beta virt. eigenvalues -- 3.75894 3.76386 3.77389 3.78772 3.80113 Beta virt. eigenvalues -- 3.80578 3.83122 3.84634 3.86158 3.87005 Beta virt. eigenvalues -- 3.88762 3.90403 3.91376 3.92367 3.95525 Beta virt. eigenvalues -- 3.96288 3.97485 3.98873 4.00055 4.01825 Beta virt. eigenvalues -- 4.03556 4.03630 4.04708 4.06465 4.07359 Beta virt. eigenvalues -- 4.08007 4.08886 4.10440 4.10687 4.10997 Beta virt. eigenvalues -- 4.14997 4.15574 4.16203 4.17974 4.19838 Beta virt. eigenvalues -- 4.21716 4.23479 4.25030 4.25345 4.25945 Beta virt. eigenvalues -- 4.27465 4.29585 4.30498 4.31944 4.32915 Beta virt. eigenvalues -- 4.33831 4.35275 4.38617 4.39608 4.40267 Beta virt. eigenvalues -- 4.41840 4.43217 4.45930 4.47923 4.48291 Beta virt. eigenvalues -- 4.49251 4.51408 4.52464 4.54538 4.57841 Beta virt. eigenvalues -- 4.58916 4.59443 4.60391 4.61142 4.62834 Beta virt. eigenvalues -- 4.64733 4.66740 4.67942 4.69123 4.69741 Beta virt. eigenvalues -- 4.70538 4.74005 4.74192 4.76583 4.77786 Beta virt. eigenvalues -- 4.78886 4.83175 4.85350 4.86238 4.88916 Beta virt. eigenvalues -- 4.90077 4.92502 4.93005 4.93537 4.94907 Beta virt. eigenvalues -- 4.96748 4.98947 5.00478 5.01933 5.02649 Beta virt. eigenvalues -- 5.04481 5.05045 5.08227 5.08995 5.09660 Beta virt. eigenvalues -- 5.11987 5.12741 5.14773 5.15963 5.18602 Beta virt. eigenvalues -- 5.19404 5.19942 5.22226 5.24514 5.26420 Beta virt. eigenvalues -- 5.27277 5.28643 5.29573 5.33156 5.34424 Beta virt. eigenvalues -- 5.37133 5.38248 5.39818 5.43651 5.44178 Beta virt. eigenvalues -- 5.48894 5.49540 5.52937 5.53818 5.54479 Beta virt. eigenvalues -- 5.59519 5.62021 5.65605 5.66125 5.68368 Beta virt. eigenvalues -- 5.71042 5.74208 5.79645 5.82296 5.84134 Beta virt. eigenvalues -- 5.89132 5.91573 5.94433 5.95917 5.97458 Beta virt. eigenvalues -- 5.97799 6.03517 6.04815 6.08161 6.15371 Beta virt. eigenvalues -- 6.19022 6.23236 6.28955 6.29799 6.32224 Beta virt. eigenvalues -- 6.37733 6.38390 6.44485 6.45179 6.46136 Beta virt. eigenvalues -- 6.50101 6.52032 6.53974 6.57131 6.58907 Beta virt. eigenvalues -- 6.59909 6.63354 6.67442 6.68394 6.70771 Beta virt. eigenvalues -- 6.71878 6.73992 6.78767 6.81335 6.82299 Beta virt. eigenvalues -- 6.87409 6.91137 6.94221 6.94988 6.97617 Beta virt. eigenvalues -- 7.01110 7.03780 7.04868 7.07241 7.09378 Beta virt. eigenvalues -- 7.10856 7.11929 7.14159 7.19784 7.21609 Beta virt. eigenvalues -- 7.26265 7.28755 7.33659 7.37758 7.43204 Beta virt. eigenvalues -- 7.49200 7.55487 7.60746 7.63333 7.72603 Beta virt. eigenvalues -- 7.83469 7.83963 8.00594 8.06415 8.24695 Beta virt. eigenvalues -- 8.35429 8.46252 14.36157 14.93084 15.25950 Beta virt. eigenvalues -- 15.76830 17.32754 17.71097 18.18277 18.56348 Beta virt. eigenvalues -- 18.86347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.234483 0.369957 0.445219 0.408314 -0.372539 -0.120883 2 H 0.369957 0.359378 -0.012061 -0.018529 -0.005133 -0.008244 3 H 0.445219 -0.012061 0.396903 0.005608 -0.054204 -0.016546 4 H 0.408314 -0.018529 0.005608 0.450252 -0.038478 -0.008964 5 C -0.372539 -0.005133 -0.054204 -0.038478 5.773993 0.432755 6 H -0.120883 -0.008244 -0.016546 -0.008964 0.432755 0.579421 7 C 0.139044 0.005024 -0.000508 -0.007172 -0.339843 -0.062344 8 H -0.056234 0.007462 -0.007285 -0.048216 -0.030317 0.009905 9 C -0.010482 0.004657 -0.003217 0.013860 0.127187 -0.040864 10 H 0.007258 0.002115 -0.001299 0.001192 -0.052642 -0.018417 11 H 0.001627 -0.000612 0.000996 -0.000442 0.053949 0.009116 12 C -0.003138 -0.001880 0.000413 0.001286 -0.028690 0.004215 13 H 0.002551 0.000020 -0.000125 0.000322 -0.016950 -0.006010 14 H -0.000741 0.000086 -0.000062 -0.000073 -0.000915 -0.001111 15 H 0.000461 -0.000952 0.000794 0.000391 0.033038 0.006839 16 O 0.057029 -0.001947 0.006701 0.015177 -0.163383 -0.082971 17 O -0.014262 0.001711 -0.001363 -0.004100 -0.065874 -0.012926 18 H 0.002743 -0.000226 0.000149 0.000050 -0.003762 -0.002031 19 O -0.015203 -0.002077 0.003605 -0.008452 0.085383 0.017161 20 O -0.006400 -0.000498 -0.000108 -0.000869 0.002230 -0.002008 7 8 9 10 11 12 1 C 0.139044 -0.056234 -0.010482 0.007258 0.001627 -0.003138 2 H 0.005024 0.007462 0.004657 0.002115 -0.000612 -0.001880 3 H -0.000508 -0.007285 -0.003217 -0.001299 0.000996 0.000413 4 H -0.007172 -0.048216 0.013860 0.001192 -0.000442 0.001286 5 C -0.339843 -0.030317 0.127187 -0.052642 0.053949 -0.028690 6 H -0.062344 0.009905 -0.040864 -0.018417 0.009116 0.004215 7 C 6.027463 0.344017 -0.213903 0.089815 -0.177268 -0.011211 8 H 0.344017 0.696348 -0.165740 0.016099 -0.065435 -0.005409 9 C -0.213903 -0.165740 6.450341 0.138428 0.306055 -0.016090 10 H 0.089815 0.016099 0.138428 0.526079 -0.200987 -0.008373 11 H -0.177268 -0.065435 0.306055 -0.200987 0.924905 -0.090772 12 C -0.011211 -0.005409 -0.016090 -0.008373 -0.090772 5.931873 13 H 0.006072 0.001122 0.012367 0.022045 -0.031611 0.347706 14 H -0.000335 0.001950 -0.008503 -0.002855 -0.025041 0.451312 15 H -0.069241 -0.007785 0.027823 -0.030555 0.031867 0.313020 16 O 0.067708 0.033452 0.026389 0.047128 -0.005921 0.002598 17 O 0.112134 -0.001335 -0.294865 0.022994 -0.042365 0.040637 18 H 0.024318 0.006033 -0.004658 0.000359 -0.002768 -0.003508 19 O -0.165513 -0.098208 0.028346 -0.018250 0.015255 -0.003328 20 O -0.127572 0.030452 0.012721 0.009609 -0.014961 0.022148 13 14 15 16 17 18 1 C 0.002551 -0.000741 0.000461 0.057029 -0.014262 0.002743 2 H 0.000020 0.000086 -0.000952 -0.001947 0.001711 -0.000226 3 H -0.000125 -0.000062 0.000794 0.006701 -0.001363 0.000149 4 H 0.000322 -0.000073 0.000391 0.015177 -0.004100 0.000050 5 C -0.016950 -0.000915 0.033038 -0.163383 -0.065874 -0.003762 6 H -0.006010 -0.001111 0.006839 -0.082971 -0.012926 -0.002031 7 C 0.006072 -0.000335 -0.069241 0.067708 0.112134 0.024318 8 H 0.001122 0.001950 -0.007785 0.033452 -0.001335 0.006033 9 C 0.012367 -0.008503 0.027823 0.026389 -0.294865 -0.004658 10 H 0.022045 -0.002855 -0.030555 0.047128 0.022994 0.000359 11 H -0.031611 -0.025041 0.031867 -0.005921 -0.042365 -0.002768 12 C 0.347706 0.451312 0.313020 0.002598 0.040637 -0.003508 13 H 0.392892 -0.007117 -0.022154 0.001127 0.000552 0.004612 14 H -0.007117 0.395538 -0.013462 0.001193 0.001134 -0.000579 15 H -0.022154 -0.013462 0.395350 -0.007594 0.020936 -0.000187 16 O 0.001127 0.001193 -0.007594 8.743862 -0.275249 -0.000083 17 O 0.000552 0.001134 0.020936 -0.275249 9.039180 -0.000059 18 H 0.004612 -0.000579 -0.000187 -0.000083 -0.000059 0.735006 19 O -0.000852 0.004430 0.027719 0.004247 0.001217 0.020975 20 O -0.033626 -0.001070 0.000905 -0.002384 -0.000139 0.092460 19 20 1 C -0.015203 -0.006400 2 H -0.002077 -0.000498 3 H 0.003605 -0.000108 4 H -0.008452 -0.000869 5 C 0.085383 0.002230 6 H 0.017161 -0.002008 7 C -0.165513 -0.127572 8 H -0.098208 0.030452 9 C 0.028346 0.012721 10 H -0.018250 0.009609 11 H 0.015255 -0.014961 12 C -0.003328 0.022148 13 H -0.000852 -0.033626 14 H 0.004430 -0.001070 15 H 0.027719 0.000905 16 O 0.004247 -0.002384 17 O 0.001217 -0.000139 18 H 0.020975 0.092460 19 O 8.819132 -0.201747 20 O -0.201747 8.495932 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.021761 -0.006966 0.006955 0.002627 -0.041561 -0.000840 2 H -0.006966 0.001234 -0.000859 0.000180 0.010270 -0.000197 3 H 0.006955 -0.000859 0.000164 0.000400 -0.011863 0.000773 4 H 0.002627 0.000180 0.000400 -0.000679 -0.005455 -0.000029 5 C -0.041561 0.010270 -0.011863 -0.005455 0.122679 -0.003116 6 H -0.000840 -0.000197 0.000773 -0.000029 -0.003116 -0.000467 7 C 0.026843 -0.005475 0.003935 0.004145 -0.058953 0.014860 8 H -0.004526 0.000100 0.000069 -0.000796 0.005274 -0.000691 9 C -0.018404 0.002541 -0.001795 -0.002910 0.064247 -0.009085 10 H -0.000369 -0.000529 0.000153 0.000040 -0.006176 0.000956 11 H -0.000609 0.000188 -0.000108 -0.000140 0.000941 -0.000698 12 C 0.001556 -0.000027 0.000074 0.000217 -0.006660 0.000007 13 H 0.000226 -0.000076 0.000035 0.000042 -0.001198 0.000372 14 H -0.000107 0.000021 -0.000014 -0.000010 0.000592 -0.000107 15 H -0.000017 0.000046 -0.000043 -0.000032 -0.000401 -0.000115 16 O 0.006123 -0.000624 0.002816 -0.000009 -0.017954 -0.003922 17 O 0.008986 -0.000304 -0.000045 0.001299 -0.016339 0.005878 18 H -0.000053 0.000020 0.000008 -0.000032 0.000050 0.000018 19 O -0.000801 0.000308 -0.000247 -0.000043 -0.000964 -0.002266 20 O 0.001009 -0.000226 0.000086 0.000163 -0.001933 0.000063 7 8 9 10 11 12 1 C 0.026843 -0.004526 -0.018404 -0.000369 -0.000609 0.001556 2 H -0.005475 0.000100 0.002541 -0.000529 0.000188 -0.000027 3 H 0.003935 0.000069 -0.001795 0.000153 -0.000108 0.000074 4 H 0.004145 -0.000796 -0.002910 0.000040 -0.000140 0.000217 5 C -0.058953 0.005274 0.064247 -0.006176 0.000941 -0.006660 6 H 0.014860 -0.000691 -0.009085 0.000956 -0.000698 0.000007 7 C 0.065083 -0.009317 -0.138678 0.010707 0.008334 0.012476 8 H -0.009317 0.005716 0.006114 -0.000810 -0.000906 -0.000070 9 C -0.138678 0.006114 0.862958 -0.037597 0.047617 -0.036580 10 H 0.010707 -0.000810 -0.037597 -0.110872 0.015749 0.004946 11 H 0.008334 -0.000906 0.047617 0.015749 -0.054756 0.001852 12 C 0.012476 -0.000070 -0.036580 0.004946 0.001852 -0.006467 13 H 0.003497 -0.000317 -0.008487 -0.000908 0.002470 0.011508 14 H -0.002184 0.000121 0.001081 0.001390 -0.000771 0.001749 15 H 0.001508 0.000166 0.003620 0.001829 -0.000764 -0.000244 16 O -0.011831 0.002931 0.036521 -0.005925 0.000990 -0.000087 17 O 0.046664 -0.003351 -0.170130 -0.006030 -0.007083 0.006279 18 H -0.000307 0.000420 -0.000246 -0.000019 -0.000034 -0.000110 19 O -0.014634 0.005346 0.004644 -0.002207 -0.002009 -0.000384 20 O 0.005481 -0.003359 -0.000014 0.001034 0.000827 0.000502 13 14 15 16 17 18 1 C 0.000226 -0.000107 -0.000017 0.006123 0.008986 -0.000053 2 H -0.000076 0.000021 0.000046 -0.000624 -0.000304 0.000020 3 H 0.000035 -0.000014 -0.000043 0.002816 -0.000045 0.000008 4 H 0.000042 -0.000010 -0.000032 -0.000009 0.001299 -0.000032 5 C -0.001198 0.000592 -0.000401 -0.017954 -0.016339 0.000050 6 H 0.000372 -0.000107 -0.000115 -0.003922 0.005878 0.000018 7 C 0.003497 -0.002184 0.001508 -0.011831 0.046664 -0.000307 8 H -0.000317 0.000121 0.000166 0.002931 -0.003351 0.000420 9 C -0.008487 0.001081 0.003620 0.036521 -0.170130 -0.000246 10 H -0.000908 0.001390 0.001829 -0.005925 -0.006030 -0.000019 11 H 0.002470 -0.000771 -0.000764 0.000990 -0.007083 -0.000034 12 C 0.011508 0.001749 -0.000244 -0.000087 0.006279 -0.000110 13 H 0.010369 0.000304 0.002329 -0.000512 0.002166 -0.000020 14 H 0.000304 0.003223 -0.000260 0.000278 -0.000799 0.000000 15 H 0.002329 -0.000260 -0.000236 0.000467 -0.001523 -0.000008 16 O -0.000512 0.000278 0.000467 0.093436 -0.041528 0.000018 17 O 0.002166 -0.000799 -0.001523 -0.041528 0.582001 0.000036 18 H -0.000020 0.000000 -0.000008 0.000018 0.000036 -0.001043 19 O -0.000474 0.000806 -0.000528 0.001691 -0.002435 0.000501 20 O 0.000021 -0.000239 0.000006 -0.000475 0.000935 0.001045 19 20 1 C -0.000801 0.001009 2 H 0.000308 -0.000226 3 H -0.000247 0.000086 4 H -0.000043 0.000163 5 C -0.000964 -0.001933 6 H -0.002266 0.000063 7 C -0.014634 0.005481 8 H 0.005346 -0.003359 9 C 0.004644 -0.000014 10 H -0.002207 0.001034 11 H -0.002009 0.000827 12 C -0.000384 0.000502 13 H -0.000474 0.000021 14 H 0.000806 -0.000239 15 H -0.000528 0.000006 16 O 0.001691 -0.000475 17 O -0.002435 0.000935 18 H 0.000501 0.001045 19 O 0.041912 -0.002234 20 O -0.002234 0.001298 Mulliken charges and spin densities: 1 2 1 C -1.068804 0.001832 2 H 0.301750 -0.000376 3 H 0.236389 0.000494 4 H 0.238844 -0.001022 5 C 0.664195 0.031480 6 H 0.323909 0.001395 7 C 0.359314 -0.037845 8 H 0.339125 0.002113 9 C -0.389853 0.605418 10 H 0.450255 -0.134638 11 H 0.314413 0.011090 12 C -0.942808 -0.009462 13 H 0.327058 0.021346 14 H 0.206221 0.005077 15 H 0.292786 0.005801 16 O -0.467078 0.062405 17 O -0.527956 0.404676 18 H 0.131155 0.000246 19 O -0.513839 0.025981 20 O -0.275077 0.003990 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.291821 0.000928 5 C 0.988104 0.032875 7 C 0.698439 -0.035732 9 C -0.075440 0.616508 12 C -0.116743 0.022762 16 O -0.467078 0.062405 17 O -0.077701 0.270038 19 O -0.513839 0.025981 20 O -0.143922 0.004236 Electronic spatial extent (au): = 1301.5324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9519 Y= -2.0894 Z= -0.6495 Tot= 2.9321 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.9308 YY= -50.1397 ZZ= -53.6373 XY= 2.7394 XZ= -3.9850 YZ= 1.7991 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0282 YY= 4.7629 ZZ= 1.2653 XY= 2.7394 XZ= -3.9850 YZ= 1.7991 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.2746 YYY= -12.3674 ZZZ= -2.1989 XYY= 16.5408 XXY= -18.8560 XXZ= -1.2295 XZZ= 1.2083 YZZ= -2.0731 YYZ= -5.2751 XYZ= 5.2240 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -847.5218 YYYY= -616.1067 ZZZZ= -140.9748 XXXY= -34.0682 XXXZ= -22.5781 YYYX= -37.2011 YYYZ= 5.7834 ZZZX= -3.8652 ZZZY= 0.4972 XXYY= -221.4235 XXZZ= -161.4096 YYZZ= -128.8380 XXYZ= 12.0535 YYXZ= -11.6334 ZZXY= -7.9234 N-N= 5.144730708766D+02 E-N=-2.195962328439D+03 KE= 4.949792624245D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00059 -0.66441 -0.23708 -0.22162 2 H(1) -0.00012 -0.55209 -0.19700 -0.18416 3 H(1) 0.00035 1.57483 0.56194 0.52531 4 H(1) -0.00003 -0.12562 -0.04483 -0.04190 5 C(13) -0.00162 -1.81980 -0.64935 -0.60702 6 H(1) 0.00147 6.58817 2.35082 2.19758 7 C(13) 0.01313 14.76196 5.26744 4.92406 8 H(1) 0.00133 5.92413 2.11388 1.97608 9 C(13) 0.06918 77.77481 27.75198 25.94288 10 H(1) -0.02273 -101.61719 -36.25954 -33.89585 11 H(1) -0.00121 -5.38801 -1.92258 -1.79725 12 C(13) -0.01265 -14.21946 -5.07386 -4.74310 13 H(1) 0.01664 74.38119 26.54106 24.81089 14 H(1) 0.00295 13.19741 4.70916 4.40218 15 H(1) 0.00350 15.65964 5.58775 5.22349 16 O(17) 0.02481 -15.03980 -5.36657 -5.01674 17 O(17) 0.03733 -22.62709 -8.07391 -7.54758 18 H(1) -0.00001 -0.03263 -0.01164 -0.01089 19 O(17) 0.02832 -17.16943 -6.12648 -5.72711 20 O(17) 0.00034 -0.20350 -0.07261 -0.06788 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001331 0.004611 -0.003280 2 Atom -0.001555 0.003572 -0.002017 3 Atom -0.001214 0.003108 -0.001894 4 Atom -0.001529 0.003935 -0.002406 5 Atom 0.038237 -0.013947 -0.024290 6 Atom -0.003137 -0.000456 0.003592 7 Atom -0.007325 0.003078 0.004246 8 Atom -0.003564 0.008135 -0.004572 9 Atom 0.513078 -0.185915 -0.327163 10 Atom 0.201595 -0.098178 -0.103417 11 Atom -0.005574 -0.026050 0.031624 12 Atom 0.017661 -0.011473 -0.006188 13 Atom 0.007357 -0.005104 -0.002253 14 Atom -0.000721 0.004185 -0.003465 15 Atom -0.003258 -0.006276 0.009534 16 Atom 0.167182 -0.205234 0.038052 17 Atom 1.431186 -0.945967 -0.485219 18 Atom 0.000361 0.001801 -0.002162 19 Atom -0.040450 0.061870 -0.021420 20 Atom 0.009623 -0.001408 -0.008215 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002003 0.000444 -0.000164 2 Atom 0.000174 -0.000213 -0.001410 3 Atom 0.001866 -0.000562 -0.001626 4 Atom 0.001269 0.000122 0.001220 5 Atom -0.001725 -0.020373 -0.004569 6 Atom 0.000039 0.000644 -0.006825 7 Atom -0.001273 -0.011166 0.004571 8 Atom -0.001079 -0.000482 0.006910 9 Atom -0.357401 -0.097201 0.041510 10 Atom -0.041197 -0.061114 0.004858 11 Atom -0.008631 -0.016287 -0.028281 12 Atom -0.002142 0.010172 0.002950 13 Atom 0.000046 0.005527 0.002038 14 Atom 0.007092 0.003222 0.006230 15 Atom 0.000200 0.005333 0.001998 16 Atom 0.067576 -0.280234 -0.092029 17 Atom -0.060291 -1.046146 0.036633 18 Atom -0.002654 -0.000794 0.000590 19 Atom -0.044111 0.029732 -0.086434 20 Atom -0.008803 -0.001895 0.001619 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0034 -0.460 -0.164 -0.154 -0.2890 0.0914 0.9530 1 C(13) Bbb -0.0018 -0.241 -0.086 -0.080 0.9117 -0.2774 0.3031 Bcc 0.0052 0.701 0.250 0.234 0.2921 0.9564 -0.0032 Baa -0.0024 -1.273 -0.454 -0.425 0.1991 0.2202 0.9549 2 H(1) Bbb -0.0015 -0.816 -0.291 -0.272 0.9792 -0.0845 -0.1846 Bcc 0.0039 2.090 0.746 0.697 0.0400 0.9718 -0.2324 Baa -0.0024 -1.268 -0.453 -0.423 0.0157 0.2793 0.9601 3 H(1) Bbb -0.0019 -1.016 -0.363 -0.339 0.9424 -0.3251 0.0792 Bcc 0.0043 2.284 0.815 0.762 0.3342 0.9035 -0.2683 Baa -0.0026 -1.412 -0.504 -0.471 0.1256 -0.2041 0.9709 4 H(1) Bbb -0.0018 -0.953 -0.340 -0.318 0.9699 -0.1803 -0.1634 Bcc 0.0044 2.365 0.844 0.789 0.2084 0.9622 0.1753 Baa -0.0317 -4.251 -1.517 -1.418 0.2758 0.2649 0.9240 5 C(13) Bbb -0.0126 -1.692 -0.604 -0.564 -0.0697 0.9643 -0.2556 Bcc 0.0443 5.943 2.121 1.983 0.9587 -0.0061 -0.2844 Baa -0.0056 -2.999 -1.070 -1.000 -0.1665 0.7867 0.5944 6 H(1) Bbb -0.0031 -1.647 -0.588 -0.549 0.9852 0.1582 0.0667 Bcc 0.0087 4.646 1.658 1.550 0.0416 -0.5967 0.8014 Baa -0.0142 -1.908 -0.681 -0.636 0.8444 -0.0779 0.5300 7 C(13) Bbb 0.0011 0.146 0.052 0.049 0.2817 0.9061 -0.3156 Bcc 0.0131 1.761 0.628 0.587 -0.4556 0.4158 0.7871 Baa -0.0076 -4.058 -1.448 -1.354 0.0019 -0.4019 0.9157 8 H(1) Bbb -0.0037 -1.952 -0.696 -0.651 0.9968 0.0735 0.0302 Bcc 0.0113 6.009 2.144 2.004 -0.0795 0.9127 0.4007 Baa -0.3385 -45.418 -16.206 -15.150 -0.0038 -0.2708 0.9626 9 C(13) Bbb -0.3362 -45.109 -16.096 -15.047 0.3998 0.8820 0.2497 Bcc 0.6746 90.527 32.302 30.197 0.9166 -0.3858 -0.1049 Baa -0.1159 -61.860 -22.073 -20.634 0.2130 0.2346 0.9485 10 H(1) Bbb -0.1028 -54.874 -19.580 -18.304 0.0790 0.9634 -0.2560 Bcc 0.2188 116.733 41.653 38.938 0.9739 -0.1294 -0.1867 Baa -0.0432 -23.032 -8.219 -7.683 0.3655 0.8415 0.3978 11 H(1) Bbb -0.0028 -1.519 -0.542 -0.507 0.9011 -0.4270 0.0754 Bcc 0.0460 24.551 8.760 8.189 -0.2333 -0.3309 0.9144 Baa -0.0143 -1.921 -0.685 -0.641 0.2365 0.7800 -0.5793 12 C(13) Bbb -0.0071 -0.956 -0.341 -0.319 -0.2495 0.6250 0.7397 Bcc 0.0214 2.877 1.027 0.960 0.9390 -0.0304 0.3425 Baa -0.0068 -3.632 -1.296 -1.211 0.2416 0.7420 -0.6253 13 H(1) Bbb -0.0031 -1.666 -0.595 -0.556 -0.3496 0.6677 0.6573 Bcc 0.0099 5.298 1.890 1.767 0.9052 0.0598 0.4207 Baa -0.0071 -3.805 -1.358 -1.269 0.2653 -0.5872 0.7647 14 H(1) Bbb -0.0052 -2.760 -0.985 -0.921 0.8167 -0.2847 -0.5020 Bcc 0.0123 6.565 2.343 2.190 0.5125 0.7577 0.4041 Baa -0.0067 -3.549 -1.266 -1.184 0.2642 0.9428 -0.2034 15 H(1) Bbb -0.0050 -2.682 -0.957 -0.894 0.9042 -0.3155 -0.2879 Bcc 0.0117 6.230 2.223 2.078 0.3356 0.1079 0.9358 Baa -0.2406 17.409 6.212 5.807 0.1727 0.8704 0.4611 16 O(17) Bbb -0.1694 12.257 4.374 4.088 0.6210 -0.4596 0.6350 Bcc 0.4100 -29.665 -10.585 -9.895 0.7646 0.1767 -0.6198 Baa -0.9560 69.174 24.683 23.074 -0.2522 0.7443 -0.6184 17 O(17) Bbb -0.9374 67.829 24.203 22.625 0.3150 0.6674 0.6748 Bcc 1.8934 -137.002 -48.886 -45.699 0.9150 -0.0246 -0.4028 Baa -0.0024 -1.284 -0.458 -0.428 0.3581 0.0956 0.9288 18 H(1) Bbb -0.0016 -0.838 -0.299 -0.280 0.7101 0.6180 -0.3374 Bcc 0.0040 2.123 0.757 0.708 -0.6062 0.7804 0.1535 Baa -0.0759 5.489 1.959 1.831 -0.0824 0.5107 0.8558 19 O(17) Bbb -0.0567 4.099 1.463 1.367 0.9523 0.2935 -0.0835 Bcc 0.1325 -9.589 -3.421 -3.198 -0.2938 0.8081 -0.5105 Baa -0.0086 0.621 0.222 0.207 -0.0121 -0.2342 0.9721 20 O(17) Bbb -0.0062 0.447 0.159 0.149 0.4950 0.8433 0.2093 Bcc 0.0148 -1.068 -0.381 -0.356 0.8688 -0.4838 -0.1058 --------------------------------------------------------------------------------- 1\1\GINC-NODE235\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\22-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-1.5324265602,-1.9454087907,0.2525705576\H,-0.8004572301 ,-2.6038199358,0.7154866092\H,-2.4803585025,-2.0500636043,0.7767131942 \H,-1.6721721895,-2.2497596746,-0.7850041714\C,-1.0512006648,-0.514604 8423,0.3234349622\H,-0.9541076862,-0.1775051185,1.3592680344\C,0.30360 09021,-0.2925135491,-0.4015518358\H,0.2282638336,-0.7502848283,-1.3918 966088\C,0.6407244889,1.1756031256,-0.524726901\H,-0.596272562,1.66856 24411,-0.4264961078\H,0.9477169619,1.4844218287,-1.5200052325\C,1.3940 118252,1.8143869628,0.6059441781\H,2.4221543511,1.4473084189,0.6380359 996\H,1.4235342245,2.896380999,0.4868321902\H,0.934909406,1.5848446965 ,1.5675276524\O,-2.0137206674,0.2835880557,-0.335204741\O,-1.734570028 3,1.6168291541,-0.0751897642\H,2.5505352675,-1.9127081908,-0.611769252 6\O,1.2425071857,-1.0185406981,0.3809954367\O,2.4912956447,-1.00215344 97,-0.3051751996\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8182096\S 2=0.758524\S2-1=0.\S2A=0.750041\RMSD=5.408e-09\RMSF=1.975e-06\Dipole=0 .7486059,-0.8414395,-0.2496969\Quadrupole=-4.3712964,3.4554804,0.91581 6,2.2062101,-2.950896,1.3970821\PG=C01 [X(C5H11O4)]\\@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 5 days 22 hours 23 minutes 21.8 seconds. File lengths (MBytes): RWF= 1346 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 17:07:09 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-16ooh-15-2ts32.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.5324265602,-1.9454087907,0.2525705576 H,0,-0.8004572301,-2.6038199358,0.7154866092 H,0,-2.4803585025,-2.0500636043,0.7767131942 H,0,-1.6721721895,-2.2497596746,-0.7850041714 C,0,-1.0512006648,-0.5146048423,0.3234349622 H,0,-0.9541076862,-0.1775051185,1.3592680344 C,0,0.3036009021,-0.2925135491,-0.4015518358 H,0,0.2282638336,-0.7502848283,-1.3918966088 C,0,0.6407244889,1.1756031256,-0.524726901 H,0,-0.596272562,1.6685624411,-0.4264961078 H,0,0.9477169619,1.4844218287,-1.5200052325 C,0,1.3940118252,1.8143869628,0.6059441781 H,0,2.4221543511,1.4473084189,0.6380359996 H,0,1.4235342245,2.896380999,0.4868321902 H,0,0.934909406,1.5848446965,1.5675276524 O,0,-2.0137206674,0.2835880557,-0.335204741 O,0,-1.7345700283,1.6168291541,-0.0751897642 H,0,2.5505352675,-1.9127081908,-0.6117692526 O,0,1.2425071857,-1.0185406981,0.3809954367 O,0,2.4912956447,-1.0021534497,-0.3051751996 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0882 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0903 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5112 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0936 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5526 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4133 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0936 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5114 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4216 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0864 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5013 calculate D2E/DX2 analytically ! ! R13 R(10,17) 1.1924 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0922 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.09 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3867 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9626 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.425 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.84 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.7978 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.8034 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6548 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.2335 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.471 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.3782 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 113.0426 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 107.2176 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.7066 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 109.1344 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 107.2111 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.6303 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 111.8182 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 104.2541 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.3754 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 109.2809 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 113.1807 calculate D2E/DX2 analytically ! ! A19 A(7,9,11) 114.446 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 117.6363 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 115.2924 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 110.5768 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 110.7321 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 111.3127 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 108.1586 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.4455 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 108.4915 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 108.573 calculate D2E/DX2 analytically ! ! A29 A(10,17,16) 100.2903 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 107.9295 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 101.3278 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -62.8567 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 59.8807 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 177.8141 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 57.0457 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 179.7831 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -62.2835 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 177.1436 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -60.119 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 57.8144 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 48.6617 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 170.0441 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -67.3283 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 172.8732 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -65.7444 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 56.8833 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -69.2754 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 52.1069 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 174.7346 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 169.0208 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 48.2598 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -69.3124 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,11) -131.6136 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) 88.2323 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,11) -11.831 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) -151.9851 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,11) 111.0032 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) -29.1509 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) 173.0845 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) 58.2541 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) -65.1847 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 70.1283 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) -170.0019 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -49.2254 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) -69.6965 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,14) 50.1734 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,15) 170.9498 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,10) 54.225 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) -107.9776 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532427 -1.945409 0.252571 2 1 0 -0.800457 -2.603820 0.715487 3 1 0 -2.480359 -2.050064 0.776713 4 1 0 -1.672172 -2.249760 -0.785004 5 6 0 -1.051201 -0.514605 0.323435 6 1 0 -0.954108 -0.177505 1.359268 7 6 0 0.303601 -0.292514 -0.401552 8 1 0 0.228264 -0.750285 -1.391897 9 6 0 0.640724 1.175603 -0.524727 10 1 0 -0.596273 1.668562 -0.426496 11 1 0 0.947717 1.484422 -1.520005 12 6 0 1.394012 1.814387 0.605944 13 1 0 2.422154 1.447308 0.638036 14 1 0 1.423534 2.896381 0.486832 15 1 0 0.934909 1.584845 1.567528 16 8 0 -2.013721 0.283588 -0.335205 17 8 0 -1.734570 1.616829 -0.075190 18 1 0 2.550535 -1.912708 -0.611769 19 8 0 1.242507 -1.018541 0.380995 20 8 0 2.491296 -1.002153 -0.305175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087923 0.000000 3 H 1.088234 1.769877 0.000000 4 H 1.090284 1.771078 1.769747 0.000000 5 C 1.511225 2.140420 2.146063 2.150583 0.000000 6 H 2.164420 2.514969 2.485012 3.067207 1.093624 7 C 2.555570 2.794433 3.496816 2.807406 1.552552 8 H 2.689354 2.989134 3.705257 2.495676 2.152890 9 C 3.881687 4.230741 4.673311 4.141298 2.537478 10 H 3.794510 4.427083 4.338856 4.079134 2.352780 11 H 4.588777 4.976671 5.433158 4.620407 3.374915 12 C 4.777549 4.934394 5.474841 5.277642 3.388669 13 H 5.224732 5.177148 6.023743 5.697093 4.001534 14 H 5.677633 5.937224 6.308068 6.138707 4.217326 15 H 4.503282 4.613283 5.049951 5.199565 3.146441 16 O 2.354899 3.303496 2.626793 2.595540 1.413281 17 O 3.582991 4.394498 3.837713 3.931697 2.273523 18 H 4.173575 3.669931 5.220789 4.239678 3.975148 19 O 2.928453 2.607431 3.883344 3.372063 2.349119 20 O 4.170270 3.800358 5.194800 4.372782 3.630721 6 7 8 9 10 6 H 0.000000 7 C 2.166920 0.000000 8 H 3.048768 1.093624 0.000000 9 C 2.814930 1.511354 2.152011 0.000000 10 H 2.593254 2.157826 2.731791 1.335223 0.000000 11 H 3.830033 2.196206 2.351157 1.086367 1.900940 12 C 3.169984 2.577416 3.453676 1.501301 2.246871 13 H 3.815670 2.931892 3.709878 2.144606 3.208283 14 H 3.982851 3.494642 4.272758 2.144089 2.534034 15 H 2.591840 2.792901 3.835410 2.152104 2.515484 16 O 2.051006 2.388781 2.685514 2.806722 1.983847 17 O 2.426196 2.811804 3.345095 2.457395 1.192398 18 H 4.379320 2.778117 2.711599 3.632165 4.770977 19 O 2.547445 1.421633 2.060048 2.448825 3.354650 20 O 3.914233 2.301931 2.523037 2.866259 4.084179 11 12 13 14 15 11 H 0.000000 12 C 2.197207 0.000000 13 H 2.613902 1.092178 0.000000 14 H 2.499485 1.088931 1.766328 0.000000 15 H 3.089192 1.090003 1.759195 1.768272 0.000000 16 O 3.408206 3.852499 4.688116 4.395128 3.742737 17 O 3.049539 3.207958 4.220875 3.453512 3.134592 18 H 3.864507 4.087984 3.587228 5.060079 4.426337 19 O 3.156822 2.845880 2.745551 3.920534 2.877515 20 O 3.168833 3.157067 2.625698 4.118976 3.552733 16 17 18 19 20 16 O 0.000000 17 O 1.386746 0.000000 18 H 5.072735 5.577426 0.000000 19 O 3.579316 4.002033 1.869774 0.000000 20 O 4.684998 4.976937 0.962611 1.424981 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 6 0 -1.491155 -1.980014 0.248839 2 1 0 -0.742971 -2.623400 0.706933 3 1 0 -2.435430 -2.110018 0.773907 4 1 0 -1.625432 -2.281887 -0.790180 5 6 0 -1.043890 -0.538602 0.326856 6 1 0 -0.953033 -0.204992 1.364384 7 6 0 0.304006 -0.280434 -0.399052 8 1 0 0.237841 -0.734413 -1.391794 9 6 0 0.605988 1.195926 -0.514634 10 1 0 -0.642185 1.658838 -0.411700 11 1 0 0.903847 1.517411 -1.508676 12 6 0 1.345860 1.846184 0.618352 13 1 0 2.382476 1.503442 0.646770 14 1 0 1.349496 2.929213 0.505186 15 1 0 0.893995 1.600527 1.579382 16 8 0 -2.026214 0.240129 -0.325816 17 8 0 -1.778326 1.578171 -0.058869 18 1 0 2.588383 -1.845659 -0.621824 19 8 0 1.261225 -0.988262 0.377963 20 8 0 2.508085 -0.938467 -0.310099 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0525075 1.3784924 0.9103655 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 514.4850664916 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 = 514.4730708766 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.20D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-2ts32.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 = 0.7585 S= 0.5043 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) = -497.818209580 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 0.90659403D+02 **** Warning!!: The largest beta MO coefficient is 0.77297248D+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= 8.93D+01 3.17D+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= 1.33D+01 4.20D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 9.56D-01 1.62D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.07D-02 1.31D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.97D-04 1.79D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.52D-06 2.00D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.79D-08 1.37D-05. 51 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 3.49D-10 1.05D-06. 7 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.36D-12 1.14D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.64D-14 1.04D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.48D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 483 with 63 vectors. Isotropic polarizability for W= 0.000000 89.16 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 -- -19.32988 -19.32535 -19.32514 -19.31141 -10.35793 Alpha occ. eigenvalues -- -10.35762 -10.31357 -10.28870 -10.28400 -1.25565 Alpha occ. eigenvalues -- -1.25102 -1.04056 -0.99891 -0.90362 -0.85224 Alpha occ. eigenvalues -- -0.79704 -0.72124 -0.69808 -0.63711 -0.63179 Alpha occ. eigenvalues -- -0.59683 -0.59002 -0.56169 -0.54624 -0.52835 Alpha occ. eigenvalues -- -0.51230 -0.50264 -0.48808 -0.47352 -0.46692 Alpha occ. eigenvalues -- -0.44790 -0.44245 -0.41774 -0.40676 -0.37514 Alpha occ. eigenvalues -- -0.35569 -0.30872 Alpha virt. eigenvalues -- 0.02507 0.03506 0.03804 0.04107 0.05298 Alpha virt. eigenvalues -- 0.05600 0.05751 0.06027 0.07364 0.07847 Alpha virt. eigenvalues -- 0.08228 0.09161 0.10042 0.10610 0.10760 Alpha virt. eigenvalues -- 0.11265 0.11648 0.12118 0.12865 0.13283 Alpha virt. eigenvalues -- 0.13598 0.13887 0.14381 0.14913 0.15185 Alpha virt. eigenvalues -- 0.15411 0.16314 0.16742 0.17329 0.17851 Alpha virt. eigenvalues -- 0.18635 0.18998 0.19354 0.20705 0.20857 Alpha virt. eigenvalues -- 0.21860 0.21884 0.22471 0.22696 0.23477 Alpha virt. eigenvalues -- 0.23700 0.23953 0.24129 0.24804 0.25164 Alpha virt. eigenvalues -- 0.25618 0.26418 0.27239 0.27863 0.28044 Alpha virt. eigenvalues -- 0.28178 0.28936 0.29512 0.30644 0.30953 Alpha virt. eigenvalues -- 0.31051 0.31460 0.32407 0.33099 0.33782 Alpha virt. eigenvalues -- 0.34597 0.34699 0.35346 0.35702 0.35766 Alpha virt. eigenvalues -- 0.36833 0.36854 0.37952 0.38278 0.38343 Alpha virt. eigenvalues -- 0.39051 0.39520 0.39776 0.40204 0.40333 Alpha virt. eigenvalues -- 0.40846 0.41155 0.41844 0.42023 0.42397 Alpha virt. eigenvalues -- 0.43132 0.43734 0.44007 0.44455 0.44647 Alpha virt. eigenvalues -- 0.45288 0.46084 0.46507 0.47215 0.47725 Alpha virt. eigenvalues -- 0.48346 0.48791 0.49702 0.50378 0.50424 Alpha virt. eigenvalues -- 0.51347 0.52007 0.52481 0.52809 0.53061 Alpha virt. eigenvalues -- 0.53922 0.54304 0.54679 0.55857 0.56148 Alpha virt. eigenvalues -- 0.56782 0.57206 0.57770 0.58118 0.58395 Alpha virt. eigenvalues -- 0.59106 0.59642 0.60143 0.60612 0.61183 Alpha virt. eigenvalues -- 0.62397 0.63224 0.63470 0.64213 0.64801 Alpha virt. eigenvalues -- 0.65411 0.66854 0.67149 0.68454 0.69094 Alpha virt. eigenvalues -- 0.70878 0.71460 0.72455 0.72790 0.73276 Alpha virt. eigenvalues -- 0.73995 0.74817 0.75242 0.75429 0.77152 Alpha virt. eigenvalues -- 0.77914 0.78613 0.79446 0.80100 0.80324 Alpha virt. eigenvalues -- 0.81451 0.81641 0.82623 0.82706 0.83573 Alpha virt. eigenvalues -- 0.83798 0.84303 0.85156 0.85813 0.86766 Alpha virt. eigenvalues -- 0.87017 0.88099 0.88477 0.88954 0.90428 Alpha virt. eigenvalues -- 0.90795 0.91004 0.91464 0.92105 0.92981 Alpha virt. eigenvalues -- 0.93860 0.94516 0.95015 0.95379 0.96269 Alpha virt. eigenvalues -- 0.96687 0.96800 0.97503 0.98555 0.99325 Alpha virt. eigenvalues -- 0.99379 1.00056 1.00849 1.01018 1.02642 Alpha virt. eigenvalues -- 1.03080 1.03463 1.03807 1.04636 1.05232 Alpha virt. eigenvalues -- 1.06274 1.06472 1.07338 1.08415 1.08885 Alpha virt. eigenvalues -- 1.09616 1.10067 1.11569 1.11709 1.12447 Alpha virt. eigenvalues -- 1.13586 1.13929 1.14292 1.14941 1.15839 Alpha virt. eigenvalues -- 1.16296 1.17189 1.17826 1.18500 1.19201 Alpha virt. eigenvalues -- 1.19850 1.21766 1.22066 1.23031 1.23408 Alpha virt. eigenvalues -- 1.23967 1.25257 1.25926 1.26548 1.27754 Alpha virt. eigenvalues -- 1.28063 1.28759 1.29847 1.30760 1.31655 Alpha virt. eigenvalues -- 1.31994 1.33269 1.33545 1.34052 1.34720 Alpha virt. eigenvalues -- 1.35241 1.36444 1.37214 1.38000 1.39580 Alpha virt. eigenvalues -- 1.39750 1.40758 1.42280 1.42495 1.43404 Alpha virt. eigenvalues -- 1.44123 1.45349 1.46139 1.47052 1.47394 Alpha virt. eigenvalues -- 1.47893 1.48736 1.48858 1.49878 1.51046 Alpha virt. eigenvalues -- 1.51378 1.52128 1.52673 1.53947 1.54978 Alpha virt. eigenvalues -- 1.55633 1.55854 1.56659 1.57066 1.58390 Alpha virt. eigenvalues -- 1.59183 1.59525 1.60859 1.61584 1.62228 Alpha virt. eigenvalues -- 1.62644 1.63361 1.63756 1.64566 1.64911 Alpha virt. eigenvalues -- 1.65495 1.66335 1.66956 1.68364 1.68832 Alpha virt. eigenvalues -- 1.70450 1.71507 1.71949 1.72244 1.72288 Alpha virt. eigenvalues -- 1.74255 1.75380 1.75931 1.76254 1.76763 Alpha virt. eigenvalues -- 1.77267 1.78582 1.80122 1.80269 1.80857 Alpha virt. eigenvalues -- 1.82494 1.82864 1.83553 1.84951 1.86322 Alpha virt. eigenvalues -- 1.87603 1.87984 1.88246 1.90482 1.90524 Alpha virt. eigenvalues -- 1.92233 1.93883 1.93984 1.96284 1.96814 Alpha virt. eigenvalues -- 1.97218 1.98571 1.99171 1.99807 2.00730 Alpha virt. eigenvalues -- 2.02537 2.04404 2.05382 2.05861 2.06799 Alpha virt. eigenvalues -- 2.08001 2.09948 2.10187 2.11340 2.11994 Alpha virt. eigenvalues -- 2.12592 2.13586 2.15062 2.16474 2.17194 Alpha virt. eigenvalues -- 2.18088 2.19194 2.20847 2.21252 2.22182 Alpha virt. eigenvalues -- 2.24009 2.25396 2.26415 2.27090 2.28247 Alpha virt. eigenvalues -- 2.29184 2.30748 2.31379 2.32808 2.34148 Alpha virt. eigenvalues -- 2.34948 2.35718 2.36273 2.38071 2.39391 Alpha virt. eigenvalues -- 2.40544 2.41599 2.43669 2.43691 2.46935 Alpha virt. eigenvalues -- 2.47366 2.48385 2.51814 2.53251 2.54362 Alpha virt. eigenvalues -- 2.54921 2.56477 2.57046 2.59165 2.60473 Alpha virt. eigenvalues -- 2.61716 2.62645 2.66114 2.67061 2.68948 Alpha virt. eigenvalues -- 2.70813 2.71814 2.73730 2.77400 2.77920 Alpha virt. eigenvalues -- 2.80498 2.82014 2.83416 2.84147 2.85449 Alpha virt. eigenvalues -- 2.87144 2.88612 2.89589 2.92057 2.92926 Alpha virt. eigenvalues -- 2.95385 2.99746 3.00737 3.01397 3.04314 Alpha virt. eigenvalues -- 3.04478 3.06635 3.08868 3.11839 3.12143 Alpha virt. eigenvalues -- 3.15507 3.17148 3.19343 3.21891 3.23287 Alpha virt. eigenvalues -- 3.24020 3.24710 3.27544 3.27962 3.29393 Alpha virt. eigenvalues -- 3.30527 3.31052 3.34508 3.34644 3.36541 Alpha virt. eigenvalues -- 3.38776 3.40007 3.41517 3.43076 3.43726 Alpha virt. eigenvalues -- 3.46236 3.46780 3.47767 3.48106 3.49562 Alpha virt. eigenvalues -- 3.50108 3.52504 3.53882 3.55224 3.55786 Alpha virt. eigenvalues -- 3.56981 3.57496 3.59429 3.60693 3.62422 Alpha virt. eigenvalues -- 3.62974 3.64522 3.65173 3.67942 3.68216 Alpha virt. eigenvalues -- 3.69585 3.72568 3.73664 3.74225 3.75665 Alpha virt. eigenvalues -- 3.76162 3.77174 3.78353 3.79626 3.80202 Alpha virt. eigenvalues -- 3.82783 3.84489 3.85665 3.86717 3.88167 Alpha virt. eigenvalues -- 3.90067 3.91050 3.91989 3.95364 3.96068 Alpha virt. eigenvalues -- 3.97182 3.98417 3.99630 4.01682 4.03099 Alpha virt. eigenvalues -- 4.03452 4.04377 4.06172 4.07162 4.07570 Alpha virt. eigenvalues -- 4.08629 4.09953 4.10315 4.10706 4.14664 Alpha virt. eigenvalues -- 4.15348 4.16128 4.17566 4.19667 4.21569 Alpha virt. eigenvalues -- 4.23140 4.24773 4.25021 4.25397 4.27198 Alpha virt. eigenvalues -- 4.29440 4.30017 4.31784 4.32528 4.33489 Alpha virt. eigenvalues -- 4.35024 4.38443 4.39258 4.39928 4.41686 Alpha virt. eigenvalues -- 4.43068 4.45824 4.47831 4.48057 4.49122 Alpha virt. eigenvalues -- 4.51227 4.52209 4.54329 4.57655 4.58600 Alpha virt. eigenvalues -- 4.59348 4.60250 4.60762 4.62641 4.64633 Alpha virt. eigenvalues -- 4.66526 4.67450 4.68537 4.69597 4.70203 Alpha virt. eigenvalues -- 4.73585 4.73920 4.76376 4.77608 4.78542 Alpha virt. eigenvalues -- 4.83026 4.85087 4.85904 4.88680 4.89860 Alpha virt. eigenvalues -- 4.92306 4.92827 4.93347 4.94574 4.96501 Alpha virt. eigenvalues -- 4.98757 5.00216 5.01671 5.02457 5.04341 Alpha virt. eigenvalues -- 5.04875 5.08037 5.08802 5.09565 5.11836 Alpha virt. eigenvalues -- 5.12469 5.14606 5.15801 5.18448 5.19156 Alpha virt. eigenvalues -- 5.19743 5.22118 5.24336 5.26320 5.27058 Alpha virt. eigenvalues -- 5.28452 5.29265 5.32714 5.34112 5.36867 Alpha virt. eigenvalues -- 5.37845 5.39536 5.43434 5.44027 5.48707 Alpha virt. eigenvalues -- 5.48990 5.52774 5.53591 5.54276 5.59332 Alpha virt. eigenvalues -- 5.61724 5.65200 5.65841 5.68095 5.70696 Alpha virt. eigenvalues -- 5.73694 5.79211 5.81762 5.83846 5.88838 Alpha virt. eigenvalues -- 5.90933 5.94149 5.95863 5.97241 5.97573 Alpha virt. eigenvalues -- 6.03263 6.04543 6.08005 6.15179 6.18703 Alpha virt. eigenvalues -- 6.22802 6.28370 6.29613 6.31852 6.37004 Alpha virt. eigenvalues -- 6.38128 6.43967 6.44825 6.45520 6.49991 Alpha virt. eigenvalues -- 6.51896 6.53579 6.56994 6.58449 6.59519 Alpha virt. eigenvalues -- 6.62428 6.66769 6.68098 6.69657 6.71409 Alpha virt. eigenvalues -- 6.73529 6.78517 6.80955 6.82059 6.87169 Alpha virt. eigenvalues -- 6.90135 6.93166 6.94870 6.97346 7.00604 Alpha virt. eigenvalues -- 7.03474 7.04282 7.05801 7.08594 7.10324 Alpha virt. eigenvalues -- 7.10888 7.13601 7.18676 7.20643 7.24454 Alpha virt. eigenvalues -- 7.28613 7.33105 7.37090 7.41924 7.48353 Alpha virt. eigenvalues -- 7.54518 7.59428 7.62559 7.72465 7.82537 Alpha virt. eigenvalues -- 7.83433 7.98240 8.04937 8.24622 8.35358 Alpha virt. eigenvalues -- 8.45748 14.34746 14.92926 15.25790 15.76767 Alpha virt. eigenvalues -- 17.32443 17.71026 18.18240 18.55633 18.86315 Beta occ. eigenvalues -- -19.32906 -19.32511 -19.32355 -19.30037 -10.35807 Beta occ. eigenvalues -- -10.35729 -10.30636 -10.28871 -10.28428 -1.25258 Beta occ. eigenvalues -- -1.23985 -1.03820 -0.98124 -0.89115 -0.84633 Beta occ. eigenvalues -- -0.79517 -0.71485 -0.68812 -0.62969 -0.62470 Beta occ. eigenvalues -- -0.58756 -0.58347 -0.55878 -0.53269 -0.52087 Beta occ. eigenvalues -- -0.50568 -0.49208 -0.48620 -0.46814 -0.46364 Beta occ. eigenvalues -- -0.44375 -0.42651 -0.40497 -0.39940 -0.37109 Beta occ. eigenvalues -- -0.33801 Beta virt. eigenvalues -- -0.04840 0.02535 0.03560 0.03864 0.04149 Beta virt. eigenvalues -- 0.05353 0.05648 0.05820 0.06123 0.07407 Beta virt. eigenvalues -- 0.07946 0.08282 0.09273 0.10115 0.10706 Beta virt. eigenvalues -- 0.10912 0.11325 0.11731 0.12260 0.13019 Beta virt. eigenvalues -- 0.13380 0.13662 0.14085 0.14434 0.14992 Beta virt. eigenvalues -- 0.15254 0.15491 0.16517 0.16808 0.17442 Beta virt. eigenvalues -- 0.17964 0.18767 0.19197 0.19525 0.20862 Beta virt. eigenvalues -- 0.20960 0.22022 0.22252 0.22537 0.22906 Beta virt. eigenvalues -- 0.23624 0.23865 0.24002 0.24233 0.24860 Beta virt. eigenvalues -- 0.25255 0.25716 0.26599 0.27333 0.28044 Beta virt. eigenvalues -- 0.28195 0.28323 0.29319 0.29711 0.30784 Beta virt. eigenvalues -- 0.31104 0.31144 0.31598 0.32579 0.33225 Beta virt. eigenvalues -- 0.33856 0.34768 0.34778 0.35396 0.35785 Beta virt. eigenvalues -- 0.35861 0.36913 0.36928 0.38065 0.38384 Beta virt. eigenvalues -- 0.38522 0.39075 0.39603 0.39917 0.40352 Beta virt. eigenvalues -- 0.40460 0.41027 0.41346 0.41925 0.42226 Beta virt. eigenvalues -- 0.42623 0.43471 0.44011 0.44113 0.44531 Beta virt. eigenvalues -- 0.44806 0.45466 0.46208 0.46626 0.47381 Beta virt. eigenvalues -- 0.47931 0.48455 0.48855 0.49883 0.50434 Beta virt. eigenvalues -- 0.50509 0.51468 0.52051 0.52728 0.52938 Beta virt. eigenvalues -- 0.53142 0.54010 0.54399 0.54730 0.55941 Beta virt. eigenvalues -- 0.56262 0.56915 0.57467 0.57829 0.58195 Beta virt. eigenvalues -- 0.58758 0.59269 0.59817 0.60229 0.60801 Beta virt. eigenvalues -- 0.61265 0.62495 0.63281 0.63561 0.64264 Beta virt. eigenvalues -- 0.64893 0.65477 0.67044 0.67377 0.68499 Beta virt. eigenvalues -- 0.69261 0.71047 0.71517 0.72479 0.72853 Beta virt. eigenvalues -- 0.73319 0.74081 0.74990 0.75340 0.75514 Beta virt. eigenvalues -- 0.77369 0.77948 0.78625 0.79542 0.80226 Beta virt. eigenvalues -- 0.80375 0.81541 0.81712 0.82713 0.82753 Beta virt. eigenvalues -- 0.83651 0.83896 0.84357 0.85257 0.85908 Beta virt. eigenvalues -- 0.86880 0.87134 0.88205 0.88536 0.89062 Beta virt. eigenvalues -- 0.90481 0.90864 0.91092 0.91588 0.92153 Beta virt. eigenvalues -- 0.93037 0.93916 0.94579 0.95130 0.95552 Beta virt. eigenvalues -- 0.96345 0.96730 0.96887 0.97596 0.98635 Beta virt. eigenvalues -- 0.99406 0.99529 1.00222 1.00919 1.01074 Beta virt. eigenvalues -- 1.02708 1.03166 1.03557 1.03935 1.04699 Beta virt. eigenvalues -- 1.05263 1.06308 1.06675 1.07433 1.08515 Beta virt. eigenvalues -- 1.08954 1.09862 1.10109 1.11674 1.11896 Beta virt. eigenvalues -- 1.12521 1.13626 1.14062 1.14356 1.15100 Beta virt. eigenvalues -- 1.15865 1.16327 1.17215 1.17901 1.18605 Beta virt. eigenvalues -- 1.19271 1.19941 1.21838 1.22180 1.23091 Beta virt. eigenvalues -- 1.23456 1.24014 1.25325 1.25971 1.26567 Beta virt. eigenvalues -- 1.27859 1.28111 1.28840 1.29918 1.30871 Beta virt. eigenvalues -- 1.31693 1.32073 1.33372 1.33697 1.34113 Beta virt. eigenvalues -- 1.34799 1.35288 1.36595 1.37290 1.38062 Beta virt. eigenvalues -- 1.39661 1.39825 1.40851 1.42366 1.42591 Beta virt. eigenvalues -- 1.43513 1.44239 1.45404 1.46258 1.47128 Beta virt. eigenvalues -- 1.47494 1.48089 1.48846 1.48982 1.49971 Beta virt. eigenvalues -- 1.51230 1.51580 1.52177 1.52778 1.53977 Beta virt. eigenvalues -- 1.55080 1.55777 1.55952 1.56818 1.57279 Beta virt. eigenvalues -- 1.58473 1.59266 1.59622 1.60957 1.61684 Beta virt. eigenvalues -- 1.62367 1.62807 1.63444 1.63805 1.64654 Beta virt. eigenvalues -- 1.65001 1.65585 1.66446 1.67079 1.68523 Beta virt. eigenvalues -- 1.69068 1.70569 1.71703 1.72160 1.72361 Beta virt. eigenvalues -- 1.72482 1.74409 1.75527 1.76068 1.76536 Beta virt. eigenvalues -- 1.76912 1.77332 1.78703 1.80247 1.80387 Beta virt. eigenvalues -- 1.80995 1.82628 1.83031 1.83790 1.85083 Beta virt. eigenvalues -- 1.86503 1.87726 1.88108 1.88460 1.90631 Beta virt. eigenvalues -- 1.90666 1.92485 1.94091 1.94115 1.96507 Beta virt. eigenvalues -- 1.96975 1.97402 1.98689 1.99362 2.00116 Beta virt. eigenvalues -- 2.00977 2.02790 2.04570 2.05527 2.06024 Beta virt. eigenvalues -- 2.07038 2.08173 2.10082 2.10325 2.11421 Beta virt. eigenvalues -- 2.12088 2.12672 2.13799 2.15256 2.16920 Beta virt. eigenvalues -- 2.17363 2.18310 2.19320 2.20956 2.21523 Beta virt. eigenvalues -- 2.22563 2.24205 2.25554 2.26598 2.27195 Beta virt. eigenvalues -- 2.28461 2.29504 2.30858 2.31674 2.32976 Beta virt. eigenvalues -- 2.34503 2.35108 2.36111 2.36509 2.38634 Beta virt. eigenvalues -- 2.39640 2.40728 2.41804 2.43865 2.43976 Beta virt. eigenvalues -- 2.47106 2.47602 2.48595 2.52022 2.53437 Beta virt. eigenvalues -- 2.54694 2.55372 2.56788 2.57452 2.59429 Beta virt. eigenvalues -- 2.60780 2.61893 2.62907 2.66375 2.67196 Beta virt. eigenvalues -- 2.69116 2.71080 2.72026 2.73862 2.77621 Beta virt. eigenvalues -- 2.78044 2.80744 2.82223 2.83612 2.84417 Beta virt. eigenvalues -- 2.85680 2.87512 2.88783 2.89802 2.92313 Beta virt. eigenvalues -- 2.93193 2.95740 3.00039 3.00909 3.01828 Beta virt. eigenvalues -- 3.04626 3.04960 3.06996 3.09105 3.11993 Beta virt. eigenvalues -- 3.12456 3.15673 3.17277 3.19686 3.22069 Beta virt. eigenvalues -- 3.23547 3.24225 3.25015 3.27743 3.28423 Beta virt. eigenvalues -- 3.29726 3.30879 3.31439 3.34709 3.34827 Beta virt. eigenvalues -- 3.36716 3.39033 3.40251 3.41916 3.43301 Beta virt. eigenvalues -- 3.43884 3.46437 3.47004 3.48082 3.48528 Beta virt. eigenvalues -- 3.49924 3.50476 3.52703 3.54074 3.55530 Beta virt. eigenvalues -- 3.56120 3.57215 3.57675 3.59770 3.60846 Beta virt. eigenvalues -- 3.62567 3.63331 3.64833 3.65629 3.68147 Beta virt. eigenvalues -- 3.68644 3.69915 3.72679 3.73883 3.74445 Beta virt. eigenvalues -- 3.75894 3.76386 3.77389 3.78772 3.80113 Beta virt. eigenvalues -- 3.80578 3.83122 3.84634 3.86158 3.87005 Beta virt. eigenvalues -- 3.88762 3.90403 3.91376 3.92367 3.95525 Beta virt. eigenvalues -- 3.96288 3.97485 3.98873 4.00055 4.01825 Beta virt. eigenvalues -- 4.03556 4.03630 4.04708 4.06465 4.07359 Beta virt. eigenvalues -- 4.08007 4.08886 4.10440 4.10687 4.10997 Beta virt. eigenvalues -- 4.14997 4.15574 4.16203 4.17974 4.19838 Beta virt. eigenvalues -- 4.21716 4.23479 4.25030 4.25345 4.25945 Beta virt. eigenvalues -- 4.27465 4.29585 4.30498 4.31944 4.32915 Beta virt. eigenvalues -- 4.33831 4.35275 4.38617 4.39608 4.40267 Beta virt. eigenvalues -- 4.41840 4.43217 4.45930 4.47923 4.48291 Beta virt. eigenvalues -- 4.49251 4.51408 4.52464 4.54538 4.57841 Beta virt. eigenvalues -- 4.58916 4.59443 4.60391 4.61142 4.62834 Beta virt. eigenvalues -- 4.64733 4.66740 4.67942 4.69123 4.69741 Beta virt. eigenvalues -- 4.70538 4.74005 4.74192 4.76583 4.77786 Beta virt. eigenvalues -- 4.78886 4.83175 4.85350 4.86238 4.88916 Beta virt. eigenvalues -- 4.90077 4.92502 4.93005 4.93537 4.94907 Beta virt. eigenvalues -- 4.96748 4.98947 5.00478 5.01933 5.02649 Beta virt. eigenvalues -- 5.04482 5.05045 5.08227 5.08995 5.09660 Beta virt. eigenvalues -- 5.11987 5.12741 5.14773 5.15963 5.18602 Beta virt. eigenvalues -- 5.19404 5.19942 5.22226 5.24514 5.26420 Beta virt. eigenvalues -- 5.27277 5.28643 5.29573 5.33156 5.34424 Beta virt. eigenvalues -- 5.37133 5.38248 5.39818 5.43651 5.44178 Beta virt. eigenvalues -- 5.48894 5.49540 5.52937 5.53818 5.54479 Beta virt. eigenvalues -- 5.59519 5.62021 5.65605 5.66125 5.68368 Beta virt. eigenvalues -- 5.71042 5.74208 5.79645 5.82296 5.84134 Beta virt. eigenvalues -- 5.89132 5.91573 5.94433 5.95917 5.97458 Beta virt. eigenvalues -- 5.97799 6.03517 6.04815 6.08161 6.15371 Beta virt. eigenvalues -- 6.19022 6.23236 6.28955 6.29799 6.32224 Beta virt. eigenvalues -- 6.37733 6.38390 6.44485 6.45179 6.46136 Beta virt. eigenvalues -- 6.50101 6.52032 6.53974 6.57131 6.58907 Beta virt. eigenvalues -- 6.59909 6.63354 6.67442 6.68394 6.70771 Beta virt. eigenvalues -- 6.71878 6.73992 6.78767 6.81335 6.82299 Beta virt. eigenvalues -- 6.87409 6.91137 6.94221 6.94988 6.97617 Beta virt. eigenvalues -- 7.01110 7.03780 7.04868 7.07241 7.09378 Beta virt. eigenvalues -- 7.10856 7.11929 7.14159 7.19784 7.21609 Beta virt. eigenvalues -- 7.26265 7.28755 7.33659 7.37758 7.43204 Beta virt. eigenvalues -- 7.49200 7.55487 7.60746 7.63333 7.72603 Beta virt. eigenvalues -- 7.83469 7.83963 8.00594 8.06415 8.24695 Beta virt. eigenvalues -- 8.35429 8.46252 14.36157 14.93084 15.25950 Beta virt. eigenvalues -- 15.76830 17.32754 17.71097 18.18277 18.56348 Beta virt. eigenvalues -- 18.86347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.234484 0.369957 0.445219 0.408314 -0.372539 -0.120883 2 H 0.369957 0.359378 -0.012061 -0.018530 -0.005133 -0.008244 3 H 0.445219 -0.012061 0.396903 0.005608 -0.054204 -0.016546 4 H 0.408314 -0.018530 0.005608 0.450252 -0.038478 -0.008964 5 C -0.372539 -0.005133 -0.054204 -0.038478 5.773994 0.432755 6 H -0.120883 -0.008244 -0.016546 -0.008964 0.432755 0.579421 7 C 0.139044 0.005024 -0.000508 -0.007172 -0.339844 -0.062344 8 H -0.056234 0.007462 -0.007285 -0.048216 -0.030317 0.009905 9 C -0.010481 0.004657 -0.003217 0.013860 0.127187 -0.040864 10 H 0.007258 0.002115 -0.001299 0.001192 -0.052642 -0.018417 11 H 0.001627 -0.000612 0.000996 -0.000442 0.053949 0.009116 12 C -0.003138 -0.001880 0.000413 0.001286 -0.028690 0.004215 13 H 0.002551 0.000020 -0.000125 0.000322 -0.016950 -0.006010 14 H -0.000741 0.000086 -0.000062 -0.000073 -0.000915 -0.001111 15 H 0.000461 -0.000952 0.000794 0.000391 0.033038 0.006839 16 O 0.057029 -0.001947 0.006701 0.015177 -0.163383 -0.082971 17 O -0.014262 0.001711 -0.001363 -0.004100 -0.065874 -0.012926 18 H 0.002743 -0.000226 0.000149 0.000050 -0.003762 -0.002031 19 O -0.015203 -0.002077 0.003605 -0.008452 0.085383 0.017161 20 O -0.006400 -0.000498 -0.000108 -0.000869 0.002230 -0.002008 7 8 9 10 11 12 1 C 0.139044 -0.056234 -0.010481 0.007258 0.001627 -0.003138 2 H 0.005024 0.007462 0.004657 0.002115 -0.000612 -0.001880 3 H -0.000508 -0.007285 -0.003217 -0.001299 0.000996 0.000413 4 H -0.007172 -0.048216 0.013860 0.001192 -0.000442 0.001286 5 C -0.339844 -0.030317 0.127187 -0.052642 0.053949 -0.028690 6 H -0.062344 0.009905 -0.040864 -0.018417 0.009116 0.004215 7 C 6.027464 0.344017 -0.213903 0.089815 -0.177268 -0.011211 8 H 0.344017 0.696348 -0.165740 0.016099 -0.065435 -0.005409 9 C -0.213903 -0.165740 6.450340 0.138428 0.306055 -0.016090 10 H 0.089815 0.016099 0.138428 0.526079 -0.200987 -0.008373 11 H -0.177268 -0.065435 0.306055 -0.200987 0.924905 -0.090772 12 C -0.011211 -0.005409 -0.016090 -0.008373 -0.090772 5.931873 13 H 0.006072 0.001122 0.012367 0.022045 -0.031611 0.347706 14 H -0.000335 0.001950 -0.008503 -0.002855 -0.025041 0.451312 15 H -0.069241 -0.007785 0.027823 -0.030555 0.031867 0.313020 16 O 0.067708 0.033452 0.026389 0.047128 -0.005921 0.002598 17 O 0.112134 -0.001335 -0.294865 0.022994 -0.042365 0.040637 18 H 0.024318 0.006033 -0.004658 0.000359 -0.002768 -0.003508 19 O -0.165513 -0.098208 0.028346 -0.018250 0.015255 -0.003328 20 O -0.127572 0.030452 0.012720 0.009609 -0.014961 0.022148 13 14 15 16 17 18 1 C 0.002551 -0.000741 0.000461 0.057029 -0.014262 0.002743 2 H 0.000020 0.000086 -0.000952 -0.001947 0.001711 -0.000226 3 H -0.000125 -0.000062 0.000794 0.006701 -0.001363 0.000149 4 H 0.000322 -0.000073 0.000391 0.015177 -0.004100 0.000050 5 C -0.016950 -0.000915 0.033038 -0.163383 -0.065874 -0.003762 6 H -0.006010 -0.001111 0.006839 -0.082971 -0.012926 -0.002031 7 C 0.006072 -0.000335 -0.069241 0.067708 0.112134 0.024318 8 H 0.001122 0.001950 -0.007785 0.033452 -0.001335 0.006033 9 C 0.012367 -0.008503 0.027823 0.026389 -0.294865 -0.004658 10 H 0.022045 -0.002855 -0.030555 0.047128 0.022994 0.000359 11 H -0.031611 -0.025041 0.031867 -0.005921 -0.042365 -0.002768 12 C 0.347706 0.451312 0.313020 0.002598 0.040637 -0.003508 13 H 0.392892 -0.007117 -0.022154 0.001127 0.000552 0.004612 14 H -0.007117 0.395538 -0.013462 0.001193 0.001134 -0.000579 15 H -0.022154 -0.013462 0.395350 -0.007594 0.020936 -0.000187 16 O 0.001127 0.001193 -0.007594 8.743861 -0.275249 -0.000083 17 O 0.000552 0.001134 0.020936 -0.275249 9.039181 -0.000059 18 H 0.004612 -0.000579 -0.000187 -0.000083 -0.000059 0.735006 19 O -0.000852 0.004430 0.027719 0.004247 0.001217 0.020975 20 O -0.033626 -0.001070 0.000905 -0.002384 -0.000139 0.092460 19 20 1 C -0.015203 -0.006400 2 H -0.002077 -0.000498 3 H 0.003605 -0.000108 4 H -0.008452 -0.000869 5 C 0.085383 0.002230 6 H 0.017161 -0.002008 7 C -0.165513 -0.127572 8 H -0.098208 0.030452 9 C 0.028346 0.012720 10 H -0.018250 0.009609 11 H 0.015255 -0.014961 12 C -0.003328 0.022148 13 H -0.000852 -0.033626 14 H 0.004430 -0.001070 15 H 0.027719 0.000905 16 O 0.004247 -0.002384 17 O 0.001217 -0.000139 18 H 0.020975 0.092460 19 O 8.819132 -0.201747 20 O -0.201747 8.495932 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.021761 -0.006966 0.006955 0.002627 -0.041561 -0.000840 2 H -0.006966 0.001234 -0.000859 0.000180 0.010270 -0.000197 3 H 0.006955 -0.000859 0.000164 0.000400 -0.011863 0.000773 4 H 0.002627 0.000180 0.000400 -0.000679 -0.005455 -0.000029 5 C -0.041561 0.010270 -0.011863 -0.005455 0.122679 -0.003116 6 H -0.000840 -0.000197 0.000773 -0.000029 -0.003116 -0.000467 7 C 0.026843 -0.005475 0.003935 0.004145 -0.058953 0.014860 8 H -0.004526 0.000100 0.000069 -0.000796 0.005274 -0.000691 9 C -0.018404 0.002541 -0.001795 -0.002910 0.064247 -0.009085 10 H -0.000369 -0.000529 0.000153 0.000040 -0.006176 0.000956 11 H -0.000609 0.000188 -0.000108 -0.000140 0.000941 -0.000698 12 C 0.001556 -0.000027 0.000074 0.000217 -0.006660 0.000007 13 H 0.000226 -0.000076 0.000035 0.000042 -0.001198 0.000372 14 H -0.000107 0.000021 -0.000014 -0.000010 0.000592 -0.000107 15 H -0.000017 0.000046 -0.000043 -0.000032 -0.000401 -0.000115 16 O 0.006123 -0.000624 0.002816 -0.000009 -0.017954 -0.003922 17 O 0.008986 -0.000304 -0.000045 0.001299 -0.016339 0.005878 18 H -0.000053 0.000020 0.000008 -0.000032 0.000050 0.000018 19 O -0.000801 0.000308 -0.000247 -0.000043 -0.000964 -0.002266 20 O 0.001009 -0.000226 0.000086 0.000163 -0.001933 0.000063 7 8 9 10 11 12 1 C 0.026843 -0.004526 -0.018404 -0.000369 -0.000609 0.001556 2 H -0.005475 0.000100 0.002541 -0.000529 0.000188 -0.000027 3 H 0.003935 0.000069 -0.001795 0.000153 -0.000108 0.000074 4 H 0.004145 -0.000796 -0.002910 0.000040 -0.000140 0.000217 5 C -0.058953 0.005274 0.064247 -0.006176 0.000941 -0.006660 6 H 0.014860 -0.000691 -0.009085 0.000956 -0.000698 0.000007 7 C 0.065083 -0.009317 -0.138678 0.010707 0.008334 0.012476 8 H -0.009317 0.005716 0.006114 -0.000810 -0.000906 -0.000070 9 C -0.138678 0.006114 0.862957 -0.037597 0.047617 -0.036580 10 H 0.010707 -0.000810 -0.037597 -0.110872 0.015749 0.004946 11 H 0.008334 -0.000906 0.047617 0.015749 -0.054756 0.001852 12 C 0.012476 -0.000070 -0.036580 0.004946 0.001852 -0.006467 13 H 0.003497 -0.000317 -0.008487 -0.000908 0.002470 0.011508 14 H -0.002184 0.000121 0.001081 0.001390 -0.000771 0.001749 15 H 0.001508 0.000166 0.003620 0.001829 -0.000764 -0.000244 16 O -0.011831 0.002931 0.036521 -0.005925 0.000991 -0.000087 17 O 0.046664 -0.003351 -0.170130 -0.006030 -0.007083 0.006279 18 H -0.000307 0.000420 -0.000246 -0.000019 -0.000034 -0.000110 19 O -0.014634 0.005346 0.004644 -0.002207 -0.002009 -0.000384 20 O 0.005481 -0.003359 -0.000014 0.001034 0.000827 0.000502 13 14 15 16 17 18 1 C 0.000226 -0.000107 -0.000017 0.006123 0.008986 -0.000053 2 H -0.000076 0.000021 0.000046 -0.000624 -0.000304 0.000020 3 H 0.000035 -0.000014 -0.000043 0.002816 -0.000045 0.000008 4 H 0.000042 -0.000010 -0.000032 -0.000009 0.001299 -0.000032 5 C -0.001198 0.000592 -0.000401 -0.017954 -0.016339 0.000050 6 H 0.000372 -0.000107 -0.000115 -0.003922 0.005878 0.000018 7 C 0.003497 -0.002184 0.001508 -0.011831 0.046664 -0.000307 8 H -0.000317 0.000121 0.000166 0.002931 -0.003351 0.000420 9 C -0.008487 0.001081 0.003620 0.036521 -0.170130 -0.000246 10 H -0.000908 0.001390 0.001829 -0.005925 -0.006030 -0.000019 11 H 0.002470 -0.000771 -0.000764 0.000991 -0.007083 -0.000034 12 C 0.011508 0.001749 -0.000244 -0.000087 0.006279 -0.000110 13 H 0.010369 0.000304 0.002329 -0.000512 0.002166 -0.000020 14 H 0.000304 0.003223 -0.000260 0.000278 -0.000799 0.000000 15 H 0.002329 -0.000260 -0.000236 0.000467 -0.001523 -0.000008 16 O -0.000512 0.000278 0.000467 0.093437 -0.041528 0.000018 17 O 0.002166 -0.000799 -0.001523 -0.041528 0.582001 0.000036 18 H -0.000020 0.000000 -0.000008 0.000018 0.000036 -0.001043 19 O -0.000474 0.000806 -0.000528 0.001691 -0.002435 0.000501 20 O 0.000021 -0.000239 0.000006 -0.000475 0.000935 0.001045 19 20 1 C -0.000801 0.001009 2 H 0.000308 -0.000226 3 H -0.000247 0.000086 4 H -0.000043 0.000163 5 C -0.000964 -0.001933 6 H -0.002266 0.000063 7 C -0.014634 0.005481 8 H 0.005346 -0.003359 9 C 0.004644 -0.000014 10 H -0.002207 0.001034 11 H -0.002009 0.000827 12 C -0.000384 0.000502 13 H -0.000474 0.000021 14 H 0.000806 -0.000239 15 H -0.000528 0.000006 16 O 0.001691 -0.000475 17 O -0.002435 0.000935 18 H 0.000501 0.001045 19 O 0.041912 -0.002234 20 O -0.002234 0.001298 Mulliken charges and spin densities: 1 2 1 C -1.068804 0.001832 2 H 0.301750 -0.000376 3 H 0.236389 0.000494 4 H 0.238844 -0.001022 5 C 0.664195 0.031479 6 H 0.323909 0.001395 7 C 0.359314 -0.037845 8 H 0.339125 0.002113 9 C -0.389852 0.605417 10 H 0.450255 -0.134638 11 H 0.314413 0.011090 12 C -0.942808 -0.009462 13 H 0.327058 0.021346 14 H 0.206221 0.005077 15 H 0.292786 0.005801 16 O -0.467077 0.062405 17 O -0.527957 0.404676 18 H 0.131155 0.000246 19 O -0.513839 0.025981 20 O -0.275077 0.003990 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.291821 0.000928 5 C 0.988104 0.032875 7 C 0.698439 -0.035732 9 C -0.075439 0.616508 12 C -0.116743 0.022762 16 O -0.467077 0.062405 17 O -0.077701 0.270038 19 O -0.513839 0.025981 20 O -0.143922 0.004236 APT charges: 1 1 C 0.029442 2 H 0.019542 3 H 0.003435 4 H 0.001741 5 C 0.408004 6 H -0.030060 7 C 0.227785 8 H -0.043266 9 C 0.305525 10 H -0.197545 11 H -0.038767 12 C -0.047489 13 H 0.017000 14 H 0.005449 15 H 0.014331 16 O -0.423771 17 O 0.070552 18 H 0.248050 19 O -0.281240 20 O -0.288718 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054160 5 C 0.377944 7 C 0.184519 9 C 0.266758 12 C -0.010708 16 O -0.423771 17 O -0.126994 19 O -0.281240 20 O -0.040668 Electronic spatial extent (au): = 1301.5324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9519 Y= -2.0894 Z= -0.6495 Tot= 2.9321 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.9308 YY= -50.1397 ZZ= -53.6373 XY= 2.7394 XZ= -3.9850 YZ= 1.7991 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0282 YY= 4.7629 ZZ= 1.2653 XY= 2.7394 XZ= -3.9850 YZ= 1.7991 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.2746 YYY= -12.3675 ZZZ= -2.1989 XYY= 16.5408 XXY= -18.8561 XXZ= -1.2295 XZZ= 1.2083 YZZ= -2.0731 YYZ= -5.2751 XYZ= 5.2240 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -847.5217 YYYY= -616.1067 ZZZZ= -140.9748 XXXY= -34.0682 XXXZ= -22.5781 YYYX= -37.2011 YYYZ= 5.7834 ZZZX= -3.8652 ZZZY= 0.4972 XXYY= -221.4235 XXZZ= -161.4096 YYZZ= -128.8380 XXYZ= 12.0535 YYXZ= -11.6335 ZZXY= -7.9234 N-N= 5.144730708766D+02 E-N=-2.195962329807D+03 KE= 4.949792631638D+02 Exact polarizability: 106.378 4.804 90.739 -2.812 0.655 70.350 Approx polarizability: 107.564 0.430 92.712 -3.570 0.414 82.080 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00059 -0.66440 -0.23707 -0.22162 2 H(1) -0.00012 -0.55210 -0.19700 -0.18416 3 H(1) 0.00035 1.57483 0.56194 0.52531 4 H(1) -0.00003 -0.12562 -0.04483 -0.04190 5 C(13) -0.00162 -1.81978 -0.64934 -0.60701 6 H(1) 0.00147 6.58820 2.35083 2.19759 7 C(13) 0.01313 14.76201 5.26745 4.92408 8 H(1) 0.00133 5.92412 2.11387 1.97607 9 C(13) 0.06918 77.77475 27.75197 25.94287 10 H(1) -0.02273 -101.61709 -36.25950 -33.89581 11 H(1) -0.00121 -5.38803 -1.92258 -1.79725 12 C(13) -0.01265 -14.21943 -5.07385 -4.74309 13 H(1) 0.01664 74.38121 26.54107 24.81090 14 H(1) 0.00295 13.19739 4.70916 4.40217 15 H(1) 0.00350 15.65964 5.58775 5.22349 16 O(17) 0.02481 -15.03981 -5.36658 -5.01674 17 O(17) 0.03733 -22.62710 -8.07391 -7.54759 18 H(1) -0.00001 -0.03264 -0.01165 -0.01089 19 O(17) 0.02832 -17.16939 -6.12647 -5.72709 20 O(17) 0.00034 -0.20348 -0.07261 -0.06787 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001331 0.004611 -0.003280 2 Atom -0.001555 0.003572 -0.002017 3 Atom -0.001214 0.003108 -0.001894 4 Atom -0.001529 0.003935 -0.002406 5 Atom 0.038237 -0.013947 -0.024290 6 Atom -0.003137 -0.000456 0.003592 7 Atom -0.007325 0.003078 0.004246 8 Atom -0.003564 0.008135 -0.004572 9 Atom 0.513078 -0.185915 -0.327162 10 Atom 0.201595 -0.098177 -0.103417 11 Atom -0.005574 -0.026050 0.031624 12 Atom 0.017661 -0.011473 -0.006188 13 Atom 0.007357 -0.005104 -0.002253 14 Atom -0.000721 0.004185 -0.003465 15 Atom -0.003258 -0.006276 0.009534 16 Atom 0.167181 -0.205235 0.038053 17 Atom 1.431180 -0.945967 -0.485214 18 Atom 0.000361 0.001801 -0.002162 19 Atom -0.040450 0.061870 -0.021420 20 Atom 0.009623 -0.001408 -0.008215 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002003 0.000444 -0.000164 2 Atom 0.000174 -0.000213 -0.001410 3 Atom 0.001866 -0.000562 -0.001626 4 Atom 0.001269 0.000122 0.001220 5 Atom -0.001725 -0.020373 -0.004569 6 Atom 0.000039 0.000644 -0.006825 7 Atom -0.001273 -0.011166 0.004571 8 Atom -0.001079 -0.000482 0.006910 9 Atom -0.357401 -0.097201 0.041510 10 Atom -0.041197 -0.061114 0.004858 11 Atom -0.008630 -0.016287 -0.028281 12 Atom -0.002142 0.010172 0.002950 13 Atom 0.000046 0.005527 0.002038 14 Atom 0.007092 0.003222 0.006230 15 Atom 0.000200 0.005333 0.001998 16 Atom 0.067576 -0.280235 -0.092029 17 Atom -0.060289 -1.046151 0.036633 18 Atom -0.002654 -0.000794 0.000590 19 Atom -0.044112 0.029732 -0.086434 20 Atom -0.008803 -0.001895 0.001619 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0034 -0.460 -0.164 -0.154 -0.2890 0.0914 0.9530 1 C(13) Bbb -0.0018 -0.241 -0.086 -0.080 0.9117 -0.2774 0.3031 Bcc 0.0052 0.701 0.250 0.234 0.2920 0.9564 -0.0032 Baa -0.0024 -1.273 -0.454 -0.425 0.1991 0.2202 0.9549 2 H(1) Bbb -0.0015 -0.816 -0.291 -0.272 0.9792 -0.0845 -0.1846 Bcc 0.0039 2.090 0.746 0.697 0.0400 0.9718 -0.2324 Baa -0.0024 -1.268 -0.453 -0.423 0.0157 0.2793 0.9601 3 H(1) Bbb -0.0019 -1.016 -0.363 -0.339 0.9424 -0.3251 0.0792 Bcc 0.0043 2.284 0.815 0.762 0.3342 0.9035 -0.2683 Baa -0.0026 -1.412 -0.504 -0.471 0.1256 -0.2041 0.9709 4 H(1) Bbb -0.0018 -0.953 -0.340 -0.318 0.9699 -0.1803 -0.1634 Bcc 0.0044 2.365 0.844 0.789 0.2084 0.9622 0.1753 Baa -0.0317 -4.251 -1.517 -1.418 0.2758 0.2649 0.9240 5 C(13) Bbb -0.0126 -1.692 -0.604 -0.564 -0.0697 0.9643 -0.2556 Bcc 0.0443 5.943 2.121 1.983 0.9587 -0.0061 -0.2844 Baa -0.0056 -2.999 -1.070 -1.000 -0.1665 0.7867 0.5944 6 H(1) Bbb -0.0031 -1.647 -0.588 -0.549 0.9852 0.1582 0.0667 Bcc 0.0087 4.646 1.658 1.550 0.0416 -0.5967 0.8014 Baa -0.0142 -1.908 -0.681 -0.636 0.8444 -0.0779 0.5300 7 C(13) Bbb 0.0011 0.146 0.052 0.049 0.2817 0.9061 -0.3156 Bcc 0.0131 1.761 0.628 0.587 -0.4556 0.4158 0.7871 Baa -0.0076 -4.058 -1.448 -1.354 0.0019 -0.4019 0.9157 8 H(1) Bbb -0.0037 -1.952 -0.696 -0.651 0.9968 0.0735 0.0302 Bcc 0.0113 6.009 2.144 2.004 -0.0795 0.9127 0.4007 Baa -0.3385 -45.418 -16.206 -15.150 -0.0038 -0.2708 0.9626 9 C(13) Bbb -0.3362 -45.109 -16.096 -15.047 0.3998 0.8820 0.2497 Bcc 0.6746 90.527 32.302 30.197 0.9166 -0.3858 -0.1049 Baa -0.1159 -61.860 -22.073 -20.634 0.2130 0.2346 0.9485 10 H(1) Bbb -0.1028 -54.874 -19.580 -18.304 0.0790 0.9634 -0.2560 Bcc 0.2188 116.733 41.653 38.938 0.9739 -0.1294 -0.1867 Baa -0.0432 -23.032 -8.219 -7.683 0.3655 0.8415 0.3978 11 H(1) Bbb -0.0028 -1.519 -0.542 -0.507 0.9011 -0.4270 0.0754 Bcc 0.0460 24.551 8.760 8.189 -0.2333 -0.3309 0.9144 Baa -0.0143 -1.921 -0.685 -0.641 0.2365 0.7800 -0.5793 12 C(13) Bbb -0.0071 -0.956 -0.341 -0.319 -0.2495 0.6250 0.7397 Bcc 0.0214 2.877 1.027 0.960 0.9390 -0.0304 0.3425 Baa -0.0068 -3.632 -1.296 -1.211 0.2416 0.7420 -0.6253 13 H(1) Bbb -0.0031 -1.666 -0.595 -0.556 -0.3496 0.6677 0.6573 Bcc 0.0099 5.298 1.890 1.767 0.9052 0.0598 0.4207 Baa -0.0071 -3.805 -1.358 -1.269 0.2653 -0.5872 0.7647 14 H(1) Bbb -0.0052 -2.760 -0.985 -0.921 0.8167 -0.2847 -0.5020 Bcc 0.0123 6.565 2.343 2.190 0.5125 0.7577 0.4041 Baa -0.0067 -3.549 -1.266 -1.184 0.2642 0.9428 -0.2034 15 H(1) Bbb -0.0050 -2.682 -0.957 -0.894 0.9042 -0.3155 -0.2879 Bcc 0.0117 6.230 2.223 2.078 0.3356 0.1079 0.9358 Baa -0.2406 17.409 6.212 5.807 0.1727 0.8704 0.4611 16 O(17) Bbb -0.1694 12.257 4.374 4.088 0.6210 -0.4596 0.6350 Bcc 0.4100 -29.666 -10.585 -9.895 0.7646 0.1767 -0.6198 Baa -0.9560 69.174 24.683 23.074 -0.2522 0.7443 -0.6184 17 O(17) Bbb -0.9374 67.829 24.203 22.625 0.3150 0.6674 0.6748 Bcc 1.8934 -137.002 -48.886 -45.699 0.9150 -0.0246 -0.4028 Baa -0.0024 -1.284 -0.458 -0.428 0.3581 0.0955 0.9288 18 H(1) Bbb -0.0016 -0.838 -0.299 -0.280 0.7101 0.6180 -0.3374 Bcc 0.0040 2.123 0.757 0.708 -0.6062 0.7804 0.1535 Baa -0.0759 5.489 1.959 1.831 -0.0824 0.5107 0.8558 19 O(17) Bbb -0.0567 4.099 1.463 1.367 0.9523 0.2935 -0.0835 Bcc 0.1325 -9.589 -3.421 -3.198 -0.2938 0.8081 -0.5105 Baa -0.0086 0.621 0.222 0.207 -0.0121 -0.2342 0.9721 20 O(17) Bbb -0.0062 0.447 0.159 0.149 0.4950 0.8433 0.2093 Bcc 0.0148 -1.068 -0.381 -0.356 0.8688 -0.4838 -0.1058 --------------------------------------------------------------------------------- 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 ----1896.2280 -4.5357 -4.3453 0.0006 0.0011 0.0013 Low frequencies --- 6.0645 64.2301 122.8494 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 30.2211147 17.2083573 51.3313515 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 -- -1896.2279 64.2293 122.8456 Red. masses -- 1.1061 3.6059 5.1156 Frc consts -- 2.3433 0.0088 0.0455 IR Inten -- 982.2216 1.5455 4.1358 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.05 0.22 -0.14 0.02 0.05 2 1 0.00 0.00 0.00 0.01 0.11 0.35 -0.15 -0.04 -0.02 3 1 0.00 -0.01 0.00 0.00 0.12 0.19 -0.10 0.10 0.15 4 1 0.00 0.00 0.00 0.09 -0.10 0.25 -0.27 0.02 0.07 5 6 0.00 0.00 0.01 0.02 0.06 0.05 -0.02 -0.02 -0.01 6 1 0.00 0.01 0.00 0.01 0.18 0.01 0.08 -0.01 -0.02 7 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 -0.10 -0.08 8 1 0.00 -0.01 0.00 -0.09 0.07 -0.03 -0.10 -0.08 -0.09 9 6 -0.06 0.03 0.00 0.05 0.00 0.07 0.03 -0.12 -0.07 10 1 0.96 -0.09 -0.23 0.02 0.00 -0.10 0.06 -0.05 -0.06 11 1 0.11 -0.06 0.01 0.21 0.03 0.13 0.07 -0.12 -0.06 12 6 0.01 0.00 0.00 -0.12 -0.06 0.22 0.01 -0.14 -0.04 13 1 0.00 0.01 0.01 -0.13 -0.08 0.36 0.04 -0.03 -0.10 14 1 -0.01 0.00 0.00 -0.08 -0.05 0.26 -0.10 -0.13 0.04 15 1 0.00 0.01 0.00 -0.27 -0.08 0.14 0.06 -0.25 -0.05 16 8 0.00 0.03 0.00 0.02 -0.02 -0.05 -0.01 0.04 0.05 17 8 -0.04 -0.03 0.01 0.00 0.02 -0.19 0.08 0.03 0.02 18 1 0.00 0.00 0.00 -0.01 0.06 -0.27 0.34 0.49 -0.16 19 8 0.00 0.00 0.00 0.02 -0.08 -0.11 -0.04 -0.14 -0.12 20 8 0.00 0.00 0.00 0.00 0.02 -0.15 0.10 0.35 0.17 4 5 6 A A A Frequencies -- 155.4376 196.7202 208.0966 Red. masses -- 2.0447 1.0792 1.6880 Frc consts -- 0.0291 0.0246 0.0431 IR Inten -- 0.6761 1.4376 9.8183 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.06 0.00 -0.01 -0.01 -0.06 -0.01 -0.01 2 1 -0.05 0.07 0.27 -0.22 0.04 0.42 0.04 -0.07 -0.26 3 1 -0.07 0.03 -0.10 -0.24 0.09 -0.42 0.06 -0.07 0.19 4 1 0.22 -0.14 0.07 0.46 -0.17 -0.03 -0.30 0.12 -0.02 5 6 -0.03 0.01 -0.01 -0.01 -0.01 0.00 -0.03 -0.02 0.03 6 1 -0.10 0.07 -0.03 -0.03 -0.02 0.01 -0.09 -0.02 0.03 7 6 -0.02 0.03 0.02 -0.01 0.00 0.01 -0.01 -0.02 0.07 8 1 -0.02 0.07 0.01 -0.02 0.01 0.01 0.00 -0.02 0.07 9 6 -0.02 0.04 0.08 0.01 -0.01 0.00 0.00 -0.02 0.06 10 1 -0.03 0.03 0.18 0.01 0.00 0.00 0.00 0.00 0.06 11 1 -0.17 0.10 0.06 0.01 -0.03 -0.01 -0.03 -0.05 0.04 12 6 0.20 -0.06 -0.01 0.01 0.03 -0.02 0.10 -0.03 0.00 13 1 0.26 0.08 -0.38 -0.06 -0.17 0.16 -0.03 -0.39 0.22 14 1 0.03 -0.04 0.19 0.23 0.01 -0.20 0.50 -0.06 -0.24 15 1 0.53 -0.31 0.08 -0.16 0.28 -0.03 -0.11 0.36 0.01 16 8 -0.01 -0.03 -0.10 0.00 0.00 0.00 0.01 -0.02 -0.04 17 8 -0.10 -0.03 -0.02 0.02 -0.01 0.03 -0.02 -0.02 -0.04 18 1 -0.04 0.07 -0.09 -0.03 0.06 -0.11 0.13 0.02 0.18 19 8 -0.02 0.00 0.00 -0.01 -0.02 -0.01 0.04 0.03 0.04 20 8 -0.02 0.04 0.00 -0.01 0.03 0.00 -0.02 0.09 -0.09 7 8 9 A A A Frequencies -- 211.3150 225.2359 262.2840 Red. masses -- 1.3372 1.8837 4.1882 Frc consts -- 0.0352 0.0563 0.1698 IR Inten -- 61.1902 23.3999 5.1727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.01 0.11 0.00 0.06 0.19 -0.03 -0.15 2 1 -0.18 -0.01 0.17 0.19 0.10 0.06 0.22 0.02 -0.15 3 1 -0.16 0.09 -0.17 0.16 -0.03 0.13 0.12 -0.29 -0.33 4 1 0.11 -0.05 -0.01 0.08 -0.09 0.09 0.41 0.14 -0.23 5 6 -0.01 -0.01 0.00 0.02 0.03 -0.06 -0.01 0.02 0.12 6 1 -0.02 -0.02 0.01 0.09 0.07 -0.08 0.03 -0.10 0.16 7 6 0.00 -0.03 0.01 -0.01 0.04 -0.12 -0.06 0.03 0.06 8 1 0.03 -0.06 0.03 0.00 0.06 -0.12 -0.14 0.00 0.07 9 6 0.00 -0.03 -0.01 -0.02 0.05 -0.03 0.07 -0.03 -0.02 10 1 0.02 -0.01 -0.03 -0.04 0.03 0.04 0.05 -0.05 -0.18 11 1 0.02 -0.04 -0.01 -0.04 0.12 -0.02 0.19 -0.12 -0.01 12 6 -0.04 -0.03 0.01 0.03 -0.08 0.01 0.07 -0.07 0.00 13 1 0.02 0.14 -0.09 -0.07 -0.35 0.15 0.09 -0.02 -0.08 14 1 -0.22 -0.02 0.13 0.31 -0.09 -0.02 0.02 -0.06 0.10 15 1 0.06 -0.21 0.01 -0.14 0.07 -0.03 0.13 -0.17 0.01 16 8 0.02 0.01 0.00 -0.03 0.00 0.00 -0.11 -0.01 0.23 17 8 0.03 0.01 0.01 -0.04 0.00 0.05 0.02 0.06 -0.23 18 1 0.37 -0.21 0.71 0.28 -0.18 0.60 0.02 0.02 0.13 19 8 0.04 0.04 0.03 -0.08 0.01 -0.07 -0.07 -0.01 0.03 20 8 -0.01 0.03 -0.09 0.00 -0.02 0.07 -0.10 0.06 -0.01 10 11 12 A A A Frequencies -- 273.9420 311.4501 388.8824 Red. masses -- 2.9637 4.4535 4.4600 Frc consts -- 0.1310 0.2545 0.3974 IR Inten -- 17.6306 0.2930 0.4028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.19 -0.09 0.05 -0.15 -0.08 0.05 2 1 0.02 -0.04 -0.10 0.44 0.14 -0.04 -0.28 -0.19 0.12 3 1 0.03 -0.03 0.06 0.31 -0.34 0.21 -0.15 0.22 0.13 4 1 -0.09 0.06 -0.01 0.12 -0.17 0.09 -0.30 -0.20 0.11 5 6 0.00 -0.01 0.03 -0.07 0.00 -0.04 0.05 -0.11 -0.08 6 1 -0.02 -0.01 0.03 -0.20 0.07 -0.05 0.16 -0.15 -0.08 7 6 0.00 0.01 0.03 -0.07 -0.03 0.06 0.00 0.10 -0.12 8 1 -0.08 0.16 -0.03 -0.06 -0.06 0.07 0.10 0.15 -0.14 9 6 0.04 0.03 0.11 0.06 -0.07 -0.02 0.17 0.11 -0.02 10 1 0.03 -0.02 0.07 0.11 0.01 -0.04 0.09 -0.07 -0.13 11 1 -0.01 -0.01 0.08 0.15 -0.17 -0.02 0.31 0.11 0.02 12 6 0.05 0.26 -0.01 -0.04 0.03 -0.01 0.10 0.09 0.08 13 1 0.10 0.40 -0.06 0.01 0.18 0.02 0.11 0.13 0.10 14 1 -0.11 0.24 -0.19 -0.19 0.03 -0.04 0.06 0.09 0.13 15 1 0.16 0.35 0.06 -0.04 -0.01 -0.03 0.07 0.02 0.04 16 8 0.00 -0.02 0.00 0.07 0.07 -0.18 -0.03 -0.13 0.09 17 8 -0.02 -0.02 -0.03 0.19 -0.01 0.14 0.16 -0.15 -0.04 18 1 0.38 -0.12 0.43 -0.12 0.10 -0.04 -0.22 0.02 0.00 19 8 -0.07 -0.22 -0.11 -0.12 -0.03 0.07 -0.12 0.16 -0.01 20 8 0.00 -0.01 0.00 -0.21 0.10 -0.06 -0.13 0.02 0.01 13 14 15 A A A Frequencies -- 456.3252 517.5337 529.9403 Red. masses -- 4.6080 4.9767 3.8042 Frc consts -- 0.5653 0.7854 0.6295 IR Inten -- 2.8119 9.1301 6.0518 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.18 -0.05 0.05 0.21 -0.03 0.01 -0.11 0.01 2 1 -0.22 -0.15 -0.16 0.00 0.20 0.02 -0.03 -0.09 0.12 3 1 -0.09 0.33 -0.20 0.05 0.36 0.01 0.03 0.09 0.11 4 1 0.00 0.51 -0.15 -0.01 0.12 0.01 -0.08 -0.32 0.09 5 6 0.21 0.06 0.16 0.07 0.12 -0.18 0.16 -0.10 -0.14 6 1 0.17 0.10 0.15 0.19 0.21 -0.22 0.40 -0.23 -0.11 7 6 0.00 0.04 0.02 0.16 -0.09 -0.05 0.07 -0.11 -0.08 8 1 -0.15 0.01 0.04 0.39 -0.17 -0.02 0.31 -0.08 -0.11 9 6 -0.06 0.04 -0.06 0.18 -0.11 -0.03 -0.15 -0.03 0.11 10 1 -0.09 0.06 0.03 0.00 -0.17 0.08 0.02 0.07 0.17 11 1 -0.14 0.06 -0.07 0.22 -0.09 -0.01 -0.37 0.14 0.10 12 6 -0.05 -0.06 -0.04 0.03 0.02 0.02 -0.02 0.02 0.01 13 1 -0.07 -0.13 -0.04 0.07 0.16 0.17 -0.02 -0.01 -0.09 14 1 0.02 -0.05 0.07 -0.11 0.01 -0.07 0.00 0.00 -0.14 15 1 -0.08 -0.13 -0.07 -0.05 0.05 -0.01 0.10 0.16 0.10 16 8 0.28 -0.12 -0.03 -0.17 -0.05 0.04 0.12 0.07 0.09 17 8 -0.04 -0.11 0.02 -0.17 -0.08 0.08 -0.04 0.18 -0.09 18 1 -0.06 0.04 0.04 -0.03 0.08 -0.09 -0.08 0.05 -0.04 19 8 -0.12 -0.04 -0.01 0.03 -0.10 0.16 -0.03 -0.02 0.07 20 8 -0.15 0.04 0.02 -0.11 0.06 -0.06 -0.12 0.04 -0.01 16 17 18 A A A Frequencies -- 644.3914 663.6040 781.3439 Red. masses -- 3.5402 3.8592 1.1878 Frc consts -- 0.8661 1.0013 0.4273 IR Inten -- 1.4489 7.2411 9.0719 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 -0.01 0.01 0.08 -0.01 0.02 0.01 -0.01 2 1 0.06 0.16 -0.04 0.02 0.11 0.03 -0.03 -0.01 0.03 3 1 0.03 0.09 -0.07 0.04 0.16 0.07 0.03 0.15 0.04 4 1 0.11 0.24 -0.05 -0.05 -0.03 0.03 -0.06 -0.06 0.02 5 6 -0.01 0.06 -0.01 -0.01 0.03 -0.09 0.05 -0.01 -0.05 6 1 0.10 0.17 -0.06 -0.06 0.03 -0.09 0.03 -0.05 -0.03 7 6 -0.09 -0.10 -0.11 0.08 0.08 0.09 -0.05 0.03 0.04 8 1 -0.11 -0.08 -0.12 0.25 0.11 0.07 0.00 0.09 0.01 9 6 -0.12 -0.19 0.20 -0.20 0.17 0.02 -0.05 0.00 0.04 10 1 0.11 -0.15 0.11 -0.01 -0.04 -0.13 -0.19 0.11 -0.37 11 1 -0.26 0.01 0.22 -0.45 0.25 -0.04 0.64 -0.33 0.13 12 6 0.00 0.00 0.04 -0.06 -0.02 -0.05 -0.04 -0.01 0.00 13 1 0.04 0.13 -0.10 -0.16 -0.33 -0.27 -0.06 -0.12 -0.33 14 1 -0.12 -0.04 -0.39 0.23 0.00 0.21 0.12 -0.02 -0.10 15 1 0.23 0.34 0.23 0.04 -0.17 -0.04 0.22 0.08 0.13 16 8 -0.04 -0.04 0.01 -0.12 -0.03 0.02 0.00 -0.01 0.00 17 8 0.14 -0.09 -0.02 0.23 -0.09 -0.04 -0.02 0.01 0.02 18 1 -0.09 -0.03 0.02 0.11 0.03 -0.03 0.01 -0.01 0.01 19 8 -0.01 0.14 -0.06 0.04 -0.15 0.08 0.00 0.00 0.00 20 8 0.03 -0.02 0.02 -0.01 0.01 -0.03 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 871.7211 908.1355 933.9139 Red. masses -- 2.1150 2.1155 2.1939 Frc consts -- 0.9469 1.0280 1.1274 IR Inten -- 3.0022 6.1890 0.5718 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.05 -0.04 0.11 -0.07 -0.11 -0.02 0.01 2 1 -0.01 0.13 0.15 0.28 0.63 0.15 0.21 0.31 -0.04 3 1 0.10 0.33 0.18 0.12 -0.07 0.18 -0.05 -0.55 -0.02 4 1 -0.18 -0.34 0.08 0.04 -0.36 0.07 0.18 -0.05 -0.02 5 6 0.01 -0.01 -0.08 -0.09 -0.01 -0.07 -0.11 0.06 0.03 6 1 -0.12 -0.26 0.02 -0.02 -0.30 0.03 -0.03 0.09 0.02 7 6 0.01 0.17 0.14 -0.10 -0.08 -0.01 0.18 0.07 -0.05 8 1 -0.08 0.32 0.08 -0.11 -0.15 0.03 0.30 0.14 -0.09 9 6 0.06 -0.09 0.08 -0.02 0.03 -0.06 0.04 -0.01 0.05 10 1 0.13 -0.07 0.23 -0.08 0.07 -0.04 -0.05 -0.04 -0.03 11 1 -0.21 -0.15 -0.01 0.00 -0.05 -0.08 0.19 0.16 0.16 12 6 -0.03 -0.09 -0.09 0.05 0.06 0.05 -0.08 -0.06 -0.04 13 1 0.03 0.11 0.14 0.02 0.00 0.09 -0.07 -0.07 -0.28 14 1 -0.25 -0.10 -0.21 0.10 0.08 0.21 -0.01 -0.09 -0.27 15 1 -0.19 -0.05 -0.16 -0.02 -0.05 -0.01 0.15 0.09 0.10 16 8 0.02 0.00 0.03 0.13 -0.02 0.08 0.08 0.01 0.05 17 8 -0.01 -0.01 -0.02 -0.02 -0.05 -0.02 -0.02 -0.05 -0.01 18 1 -0.01 -0.02 0.04 0.01 0.00 -0.02 -0.01 0.01 0.00 19 8 -0.02 0.02 -0.05 0.00 -0.01 0.03 0.00 0.00 -0.02 20 8 0.02 -0.01 0.00 0.04 0.00 -0.01 -0.04 0.01 0.01 22 23 24 A A A Frequencies -- 992.3670 1035.5072 1057.5744 Red. masses -- 5.9625 2.3288 1.7818 Frc consts -- 3.4596 1.4712 1.1741 IR Inten -- 29.3659 6.7312 13.5142 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.03 0.02 -0.01 -0.03 -0.05 -0.03 0.05 2 1 0.08 0.24 0.07 -0.04 -0.01 0.07 0.06 -0.03 -0.13 3 1 0.06 0.05 0.09 0.05 0.18 0.07 -0.10 -0.33 -0.12 4 1 0.01 -0.10 0.03 -0.10 -0.15 0.03 0.16 0.18 -0.04 5 6 0.00 -0.06 0.02 0.00 0.00 0.04 0.04 0.02 -0.07 6 1 -0.22 -0.19 0.08 -0.06 -0.12 0.08 0.28 0.24 -0.16 7 6 0.17 -0.13 0.13 -0.13 0.05 -0.08 -0.10 0.06 0.00 8 1 0.03 -0.07 0.09 -0.27 -0.09 0.00 0.12 0.22 -0.08 9 6 -0.04 -0.04 -0.01 0.03 0.07 -0.04 -0.07 -0.01 0.04 10 1 -0.03 -0.06 -0.16 0.01 0.03 0.13 -0.17 0.13 -0.15 11 1 -0.08 -0.31 -0.12 0.12 0.51 0.12 -0.01 -0.37 -0.06 12 6 0.02 0.09 0.02 -0.02 -0.08 0.03 0.08 -0.01 -0.03 13 1 -0.06 -0.16 0.02 0.07 0.19 -0.08 0.11 0.14 0.34 14 1 0.23 0.12 0.39 -0.18 -0.12 -0.43 -0.18 0.00 0.08 15 1 -0.03 -0.19 -0.07 0.11 0.27 0.17 -0.24 -0.08 -0.19 16 8 -0.06 -0.04 -0.03 0.00 0.05 -0.01 0.02 0.06 0.03 17 8 0.01 0.06 0.02 0.00 -0.04 -0.01 0.00 -0.07 -0.01 18 1 0.00 0.03 0.10 0.13 0.04 -0.01 0.04 0.01 0.00 19 8 0.23 0.09 -0.29 0.18 -0.06 0.03 0.09 -0.02 0.00 20 8 -0.29 -0.02 0.17 -0.11 -0.01 0.05 -0.04 -0.01 0.02 25 26 27 A A A Frequencies -- 1073.1956 1092.6466 1113.3982 Red. masses -- 3.2834 1.7667 3.3578 Frc consts -- 2.2281 1.2427 2.4525 IR Inten -- 7.3336 7.0369 18.4994 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 -0.03 -0.01 0.03 0.03 -0.04 -0.14 -0.05 2 1 -0.16 -0.27 0.06 0.05 0.04 -0.06 -0.08 -0.14 0.01 3 1 0.03 0.21 0.03 -0.04 -0.09 -0.06 -0.03 -0.08 -0.01 4 1 -0.19 -0.18 0.03 0.10 0.16 -0.02 -0.15 -0.31 0.01 5 6 0.01 0.08 0.01 0.00 -0.04 -0.03 -0.01 0.27 -0.09 6 1 -0.01 0.11 0.00 0.15 -0.02 -0.05 -0.02 0.54 -0.17 7 6 0.02 0.00 0.01 -0.12 -0.01 -0.03 -0.06 0.07 0.01 8 1 -0.15 -0.07 0.05 -0.05 0.16 -0.11 -0.31 -0.01 0.07 9 6 0.04 -0.11 -0.03 0.11 0.01 0.08 0.00 -0.10 -0.06 10 1 -0.12 -0.12 0.09 0.26 -0.07 0.54 0.19 -0.07 -0.05 11 1 -0.21 -0.10 -0.09 0.11 -0.01 0.08 -0.25 -0.08 -0.13 12 6 -0.06 0.09 0.05 -0.10 0.06 -0.09 -0.01 0.04 0.07 13 1 -0.16 -0.28 -0.28 -0.21 -0.32 -0.26 -0.05 -0.09 -0.12 14 1 0.36 0.11 0.27 0.24 0.08 0.23 0.14 0.04 0.06 15 1 0.24 -0.09 0.14 0.00 -0.27 -0.13 0.16 0.04 0.15 16 8 0.02 0.26 0.04 0.01 -0.03 0.00 0.06 -0.19 0.05 17 8 -0.04 -0.22 -0.05 0.00 0.03 -0.01 0.02 0.10 0.03 18 1 -0.02 0.00 0.01 0.02 0.00 0.00 0.05 0.01 0.00 19 8 -0.01 0.02 -0.02 0.05 0.00 0.02 0.06 -0.02 0.01 20 8 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 28 29 30 A A A Frequencies -- 1160.9698 1164.6534 1183.9504 Red. masses -- 2.4325 2.2737 2.4267 Frc consts -- 1.9317 1.8171 2.0041 IR Inten -- 0.7549 18.0718 7.3796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.05 -0.07 0.00 0.04 -0.12 -0.01 -0.10 2 1 0.10 0.13 -0.06 0.12 0.10 -0.12 0.13 0.38 0.09 3 1 -0.03 -0.11 -0.02 -0.06 -0.34 -0.05 0.10 -0.31 0.21 4 1 0.16 0.21 -0.02 0.19 0.05 -0.02 0.08 -0.50 0.03 5 6 0.01 -0.13 0.02 0.13 0.00 -0.11 0.21 0.03 0.15 6 1 0.12 -0.29 0.06 0.17 0.14 -0.15 0.33 0.01 0.14 7 6 -0.01 0.19 -0.04 -0.01 -0.07 0.19 0.00 0.02 -0.05 8 1 0.16 0.24 -0.07 -0.16 -0.22 0.27 -0.30 0.02 -0.02 9 6 -0.02 -0.13 -0.15 0.01 0.08 -0.10 0.01 -0.02 0.05 10 1 0.07 -0.10 0.10 0.08 0.00 0.51 -0.03 -0.06 -0.19 11 1 -0.31 -0.31 -0.29 0.11 0.08 -0.07 -0.09 0.01 0.04 12 6 -0.01 0.03 0.14 -0.03 -0.05 0.05 0.00 0.02 -0.03 13 1 -0.01 -0.01 -0.17 0.03 0.12 -0.12 -0.03 -0.07 0.03 14 1 0.15 0.01 -0.04 -0.02 -0.07 -0.22 0.02 0.03 0.09 15 1 0.28 0.17 0.31 0.12 0.20 0.18 -0.04 -0.09 -0.07 16 8 -0.02 0.00 -0.04 -0.03 0.03 0.01 -0.10 0.01 -0.09 17 8 0.00 0.03 0.00 0.01 -0.03 -0.02 0.01 0.00 0.02 18 1 0.05 0.01 -0.02 -0.06 -0.02 0.04 -0.01 0.00 0.00 19 8 0.02 -0.03 0.03 -0.05 0.03 -0.07 -0.01 -0.01 0.04 20 8 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 31 32 33 A A A Frequencies -- 1205.7837 1296.5142 1347.7617 Red. masses -- 1.3356 1.3800 1.2378 Frc consts -- 1.1441 1.3667 1.3247 IR Inten -- 13.9274 1.6588 4.0910 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.01 -0.01 -0.06 0.02 -0.01 0.03 2 1 -0.05 0.00 0.08 -0.05 0.04 0.12 -0.05 -0.12 -0.02 3 1 0.05 0.07 0.06 0.07 0.12 0.09 -0.06 -0.07 -0.11 4 1 -0.09 -0.16 0.02 -0.08 -0.12 0.00 -0.07 0.04 0.02 5 6 -0.01 0.04 0.07 -0.04 0.02 0.07 -0.07 0.09 -0.02 6 1 -0.06 0.06 0.07 0.45 0.18 -0.01 0.64 -0.58 0.14 7 6 0.04 0.01 -0.06 -0.10 -0.04 0.06 0.02 0.04 0.02 8 1 0.17 -0.04 -0.04 0.78 0.09 -0.05 -0.07 -0.26 0.17 9 6 -0.11 0.02 -0.03 0.05 0.03 -0.02 -0.03 -0.03 0.00 10 1 0.03 0.05 0.73 0.05 0.03 -0.07 0.00 -0.04 0.03 11 1 0.38 -0.42 -0.02 -0.14 0.02 -0.08 0.13 0.14 0.11 12 6 0.02 0.00 0.01 -0.02 -0.02 0.01 0.01 0.01 -0.02 13 1 0.04 0.05 0.09 0.00 0.04 -0.05 -0.01 -0.04 0.07 14 1 -0.05 0.01 0.05 0.02 -0.03 -0.06 -0.02 0.02 0.08 15 1 -0.05 0.04 -0.02 0.05 0.05 0.06 0.00 -0.02 -0.03 16 8 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.04 17 8 0.03 -0.01 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 18 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.04 0.01 -0.01 19 8 0.00 -0.01 0.01 0.00 0.01 -0.04 0.00 0.00 -0.01 20 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1365.6136 1371.3015 1382.2419 Red. masses -- 1.4590 1.2530 1.2727 Frc consts -- 1.6031 1.3882 1.4326 IR Inten -- 4.9044 7.0477 0.9386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.02 0.00 -0.03 0.00 0.02 0.03 2 1 0.06 0.11 0.03 -0.01 0.05 0.09 -0.08 -0.17 -0.10 3 1 0.02 0.09 0.07 0.03 0.11 0.02 -0.02 -0.19 -0.04 4 1 0.05 0.04 -0.03 -0.08 0.03 -0.02 0.03 -0.10 0.05 5 6 0.02 -0.06 0.00 -0.08 -0.05 0.01 0.05 0.10 -0.01 6 1 -0.05 0.30 -0.11 0.47 0.23 -0.12 -0.30 -0.41 0.18 7 6 -0.02 0.06 0.04 0.07 -0.05 0.03 -0.03 -0.07 0.02 8 1 0.17 -0.01 0.07 -0.47 0.49 -0.20 0.18 0.49 -0.26 9 6 -0.07 -0.13 -0.06 -0.02 0.02 -0.03 -0.02 -0.02 -0.04 10 1 -0.01 -0.08 0.07 -0.02 -0.05 0.04 0.01 -0.03 0.02 11 1 0.34 0.61 0.31 0.05 0.00 -0.02 0.06 0.17 0.04 12 6 0.02 0.04 -0.05 -0.01 -0.02 -0.01 0.00 0.00 -0.01 13 1 0.00 -0.03 0.30 0.04 0.11 0.06 0.03 0.09 0.09 14 1 0.05 0.07 0.27 0.06 -0.01 0.07 0.08 0.01 0.08 15 1 0.13 -0.02 0.00 0.06 0.10 0.06 0.06 0.04 0.04 16 8 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.02 0.00 0.00 -0.28 -0.05 0.13 -0.37 -0.07 0.17 19 8 -0.01 0.00 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.02 0.00 37 38 39 A A A Frequencies -- 1409.8004 1421.8048 1423.9724 Red. masses -- 1.1649 1.3531 1.2843 Frc consts -- 1.3641 1.6117 1.5344 IR Inten -- 64.5443 12.7232 13.7916 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.04 0.15 -0.01 -0.01 -0.04 0.01 2 1 -0.05 -0.07 -0.03 -0.37 -0.41 -0.10 0.11 0.12 0.02 3 1 0.00 -0.06 -0.02 0.09 -0.48 -0.05 -0.04 0.13 -0.01 4 1 -0.01 -0.07 0.03 -0.08 -0.47 0.18 0.02 0.13 -0.05 5 6 0.00 0.02 0.00 -0.03 -0.07 0.00 0.01 0.02 0.00 6 1 0.02 -0.06 0.02 0.03 0.20 -0.09 -0.07 -0.08 0.03 7 6 0.01 -0.05 0.03 0.00 0.03 -0.01 0.00 0.01 -0.03 8 1 -0.05 0.34 -0.15 -0.01 -0.17 0.09 0.01 -0.22 0.08 9 6 0.00 0.00 -0.02 0.01 0.00 0.01 0.03 0.04 0.04 10 1 0.00 -0.01 0.01 0.00 0.04 -0.01 0.01 0.08 -0.04 11 1 0.01 0.03 -0.01 -0.02 -0.03 -0.01 -0.10 -0.19 -0.07 12 6 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 -0.08 -0.06 -0.09 13 1 0.03 0.10 0.10 0.00 0.07 0.13 0.06 0.36 0.42 14 1 0.07 0.00 0.10 0.08 0.00 0.07 0.36 -0.01 0.29 15 1 0.10 0.09 0.07 0.13 0.03 0.06 0.43 0.17 0.22 16 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.78 0.14 -0.36 -0.07 -0.01 0.03 -0.08 -0.01 0.04 19 8 -0.03 0.05 0.02 0.00 -0.01 0.00 0.01 -0.01 0.00 20 8 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1487.5051 1495.3273 1497.0404 Red. masses -- 1.0532 1.0436 1.0474 Frc consts -- 1.3731 1.3749 1.3830 IR Inten -- 5.9612 4.6179 8.8409 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 -0.04 0.00 0.00 0.00 2 1 0.02 -0.01 -0.06 -0.29 0.09 0.62 0.03 -0.02 -0.09 3 1 -0.01 0.03 -0.01 0.17 -0.41 0.15 -0.01 0.05 0.00 4 1 0.03 -0.04 0.01 -0.29 0.42 -0.11 0.06 -0.06 0.01 5 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.01 0.00 0.00 6 1 -0.02 0.01 0.00 -0.07 -0.05 0.00 0.03 0.03 -0.01 7 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.03 -0.06 0.02 0.00 -0.01 0.01 0.01 -0.03 0.02 9 6 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.02 -0.03 0.01 10 1 0.00 -0.08 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 11 1 -0.01 0.02 0.02 0.00 0.02 0.01 0.05 0.07 0.06 12 6 0.02 -0.05 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.04 13 1 0.07 0.11 -0.41 0.03 0.08 -0.06 0.17 0.54 -0.21 14 1 -0.06 0.03 0.55 0.08 0.00 0.03 0.60 -0.02 -0.16 15 1 -0.35 0.60 -0.03 -0.07 0.01 -0.03 -0.32 -0.27 -0.19 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 -0.02 0.00 0.01 0.02 0.00 -0.01 0.02 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1504.1763 1582.3515 3044.8138 Red. masses -- 1.0504 1.0643 1.0824 Frc consts -- 1.4002 1.5701 5.9124 IR Inten -- 6.2832 14.7430 11.7231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.24 -0.25 -0.03 0.01 0.01 -0.01 0.02 -0.01 0.01 3 1 0.30 0.09 0.59 -0.01 0.01 -0.01 -0.02 0.00 0.01 4 1 0.62 0.10 -0.13 0.00 0.00 0.00 0.00 0.00 0.02 5 6 -0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.04 6 1 0.04 -0.06 0.00 0.02 -0.01 0.00 -0.04 -0.16 -0.49 7 6 0.01 0.00 0.00 0.02 0.00 0.00 0.00 -0.03 -0.06 8 1 -0.03 -0.02 0.01 -0.04 0.04 -0.01 0.05 0.35 0.75 9 6 0.00 0.00 0.00 0.01 -0.05 -0.01 0.00 0.00 0.01 10 1 0.00 0.01 0.00 0.14 0.98 0.04 0.00 0.00 0.00 11 1 0.00 -0.02 -0.01 -0.05 0.09 0.01 0.02 0.02 -0.07 12 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 13 1 -0.01 -0.01 0.01 -0.02 -0.03 -0.07 0.10 -0.04 0.00 14 1 -0.02 0.00 0.01 -0.01 0.01 0.04 0.00 0.08 -0.01 15 1 0.01 0.01 0.01 -0.03 0.03 0.00 -0.04 -0.02 0.08 16 8 0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 -0.02 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 46 47 48 A A A Frequencies -- 3047.3714 3058.2099 3063.8263 Red. masses -- 1.0376 1.0831 1.0389 Frc consts -- 5.6773 5.9686 5.7456 IR Inten -- 7.9579 23.6039 20.9353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.04 -0.01 2 1 0.00 0.00 0.00 0.06 -0.05 0.04 -0.33 0.28 -0.20 3 1 0.00 0.00 0.00 -0.07 -0.01 0.04 0.45 0.05 -0.26 4 1 0.00 0.00 0.00 -0.03 -0.06 -0.24 0.08 0.18 0.63 5 6 0.00 0.00 -0.01 0.00 -0.02 -0.06 0.00 0.00 -0.02 6 1 0.01 0.02 0.07 0.06 0.25 0.77 0.01 0.06 0.20 7 6 0.00 0.01 0.01 0.00 -0.02 -0.04 0.00 -0.01 -0.01 8 1 -0.01 -0.06 -0.13 0.02 0.21 0.45 0.00 0.06 0.13 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 0.02 0.01 0.01 -0.05 0.00 0.00 -0.02 12 6 -0.04 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.66 -0.23 0.01 0.02 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.47 -0.06 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.22 -0.12 0.45 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 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 -- 3113.1087 3130.7386 3141.7680 Red. masses -- 1.0982 1.0971 1.1015 Frc consts -- 6.2708 6.3355 6.4062 IR Inten -- 5.5849 7.3638 15.2258 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.09 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.23 -0.19 0.12 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.55 -0.07 0.29 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.19 0.66 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.03 0.10 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.01 0.00 0.02 0.04 0.00 0.01 0.02 9 6 0.00 0.00 -0.01 0.01 0.01 -0.04 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 -0.04 -0.04 0.12 -0.16 -0.17 0.51 0.01 0.02 -0.05 12 6 -0.07 0.03 0.04 0.00 -0.07 0.04 0.00 0.00 0.00 13 1 0.65 -0.22 0.02 -0.15 0.03 0.01 0.00 0.00 0.00 14 1 -0.02 -0.34 0.05 0.00 0.68 -0.07 0.00 0.03 0.00 15 1 0.25 0.15 -0.55 0.18 0.09 -0.37 0.01 0.00 -0.02 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 -- 3145.4851 3157.1692 3829.6935 Red. masses -- 1.0925 1.1025 1.0685 Frc consts -- 6.3686 6.4745 9.2333 IR Inten -- 23.0035 7.3180 40.8809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.09 0.03 -0.02 0.00 0.00 0.00 2 1 0.01 -0.01 0.00 0.55 -0.48 0.35 0.00 0.00 0.00 3 1 -0.04 0.00 0.02 0.48 0.07 -0.28 0.00 0.00 0.00 4 1 0.01 0.01 0.04 0.00 0.04 0.13 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 0.02 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.22 -0.24 0.74 0.00 0.00 0.01 0.00 0.00 0.00 12 6 0.01 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.42 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.16 -0.08 0.34 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.94 0.32 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 0.01 -0.06 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 879.286031309.213721982.43589 X 0.99189 0.12702 -0.00532 Y -0.12695 0.99185 0.01108 Z 0.00669 -0.01032 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09850 0.06616 0.04369 Rotational constants (GHZ): 2.05251 1.37849 0.91037 1 imaginary frequencies ignored. Zero-point vibrational energy 419440.6 (Joules/Mol) 100.24870 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 92.41 176.75 223.64 283.04 299.40 (Kelvin) 304.03 324.06 377.37 394.14 448.11 559.51 656.55 744.61 762.46 927.13 954.78 1124.18 1254.21 1306.60 1343.69 1427.79 1489.86 1521.61 1544.09 1572.07 1601.93 1670.37 1675.67 1703.44 1734.85 1865.39 1939.13 1964.81 1972.99 1988.74 2028.39 2045.66 2048.78 2140.19 2151.44 2153.90 2164.17 2276.65 4380.80 4384.48 4400.08 4408.16 4479.06 4504.43 4520.30 4525.65 4542.46 5510.07 Zero-point correction= 0.159756 (Hartree/Particle) Thermal correction to Energy= 0.170071 Thermal correction to Enthalpy= 0.171015 Thermal correction to Gibbs Free Energy= 0.123916 Sum of electronic and zero-point Energies= -497.658453 Sum of electronic and thermal Energies= -497.648139 Sum of electronic and thermal Enthalpies= -497.647195 Sum of electronic and thermal Free Energies= -497.694293 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.721 37.479 99.127 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.213 Vibrational 104.943 31.517 27.922 Vibration 1 0.597 1.971 4.323 Vibration 2 0.610 1.930 3.055 Vibration 3 0.620 1.897 2.605 Vibration 4 0.636 1.844 2.164 Vibration 5 0.641 1.828 2.060 Vibration 6 0.643 1.824 2.032 Vibration 7 0.650 1.803 1.917 Vibration 8 0.670 1.742 1.647 Vibration 9 0.676 1.721 1.571 Vibration 10 0.700 1.652 1.355 Vibration 11 0.757 1.494 1.004 Vibration 12 0.815 1.347 0.777 Vibration 13 0.873 1.211 0.616 Vibration 14 0.885 1.184 0.587 Q Log10(Q) Ln(Q) Total Bot 0.100589D-56 -56.997450 -131.241478 Total V=0 0.305684D+17 16.485273 37.958745 Vib (Bot) 0.150741D-70 -70.821769 -163.073150 Vib (Bot) 1 0.321345D+01 0.506972 1.167346 Vib (Bot) 2 0.166242D+01 0.220741 0.508276 Vib (Bot) 3 0.130242D+01 0.114752 0.264226 Vib (Bot) 4 0.101486D+01 0.006406 0.014751 Vib (Bot) 5 0.955168D+00 -0.019920 -0.045868 Vib (Bot) 6 0.939410D+00 -0.027145 -0.062503 Vib (Bot) 7 0.876260D+00 -0.057367 -0.132093 Vib (Bot) 8 0.739705D+00 -0.130942 -0.301504 Vib (Bot) 9 0.704058D+00 -0.152392 -0.350895 Vib (Bot) 10 0.606625D+00 -0.217079 -0.499844 Vib (Bot) 11 0.462028D+00 -0.335332 -0.772130 Vib (Bot) 12 0.373865D+00 -0.427285 -0.983861 Vib (Bot) 13 0.312595D+00 -0.505018 -1.162846 Vib (Bot) 14 0.301804D+00 -0.520276 -1.197979 Vib (V=0) 0.458093D+03 2.660954 6.127073 Vib (V=0) 1 0.375212D+01 0.574277 1.322321 Vib (V=0) 2 0.223599D+01 0.349469 0.804682 Vib (V=0) 3 0.189510D+01 0.277632 0.639272 Vib (V=0) 4 0.163134D+01 0.212546 0.489405 Vib (V=0) 5 0.157812D+01 0.198140 0.456235 Vib (V=0) 6 0.156419D+01 0.194288 0.447365 Vib (V=0) 7 0.150888D+01 0.178654 0.411365 Vib (V=0) 8 0.139284D+01 0.143901 0.331345 Vib (V=0) 9 0.136354D+01 0.134667 0.310082 Vib (V=0) 10 0.128613D+01 0.109284 0.251635 Vib (V=0) 11 0.118079D+01 0.072171 0.166181 Vib (V=0) 12 0.112432D+01 0.050890 0.117178 Vib (V=0) 13 0.108967D+01 0.037297 0.085879 Vib (V=0) 14 0.108403D+01 0.035039 0.080681 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.540775D+06 5.733016 13.200758 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000513 0.000000386 -0.000000045 2 1 -0.000000324 0.000000212 0.000000357 3 1 -0.000000292 0.000000516 0.000000549 4 1 -0.000000833 0.000000070 0.000000245 5 6 0.000001772 -0.000000468 0.000000628 6 1 -0.000001766 0.000000886 -0.000000059 7 6 -0.000000700 0.000002663 0.000000285 8 1 0.000000651 -0.000000376 0.000000372 9 6 0.000000251 0.000001156 0.000000240 10 1 -0.000001726 -0.000000534 -0.000001647 11 1 0.000001961 -0.000001613 -0.000000378 12 6 -0.000000398 0.000001702 0.000000441 13 1 0.000002342 -0.000006485 -0.000001692 14 1 -0.000000665 0.000000175 -0.000000549 15 1 0.000000128 0.000000145 -0.000000237 16 8 -0.000000056 -0.000000851 -0.000001855 17 8 0.000001457 0.000001066 -0.000002139 18 1 0.000001028 -0.000000835 0.000004854 19 8 0.000005211 -0.000002122 -0.000000927 20 8 -0.000007527 0.000004306 0.000001556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007527 RMS 0.000001975 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011919 RMS 0.000003002 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.17846 0.00175 0.00261 0.00308 0.00554 Eigenvalues --- 0.01189 0.01402 0.02811 0.03405 0.03914 Eigenvalues --- 0.04426 0.04518 0.04798 0.05628 0.05729 Eigenvalues --- 0.05836 0.06427 0.07021 0.07190 0.10122 Eigenvalues --- 0.11835 0.12261 0.12558 0.14136 0.14574 Eigenvalues --- 0.14989 0.15143 0.17161 0.18545 0.18907 Eigenvalues --- 0.20468 0.22476 0.25333 0.26699 0.28194 Eigenvalues --- 0.29438 0.30415 0.31706 0.32195 0.32949 Eigenvalues --- 0.33687 0.34181 0.34200 0.34504 0.34677 Eigenvalues --- 0.34711 0.34910 0.35114 0.35345 0.42384 Eigenvalues --- 0.52584 0.57007 0.70826 1.74999 Eigenvectors required to have negative eigenvalues: R13 R17 A12 D24 D33 1 -0.94981 0.17305 0.07454 0.06896 0.06108 A14 D35 D22 A18 D31 1 0.05930 -0.05826 0.05429 -0.05115 0.05092 Angle between quadratic step and forces= 73.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023173 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R2 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 R3 2.06034 0.00000 0.00000 0.00000 0.00000 2.06034 R4 2.85580 0.00000 0.00000 0.00000 0.00000 2.85580 R5 2.06665 0.00000 0.00000 0.00000 0.00000 2.06665 R6 2.93390 0.00000 0.00000 -0.00001 -0.00001 2.93389 R7 2.67071 0.00000 0.00000 0.00000 0.00000 2.67072 R8 2.06665 0.00000 0.00000 0.00000 0.00000 2.06664 R9 2.85605 0.00000 0.00000 0.00001 0.00001 2.85605 R10 2.68650 0.00000 0.00000 0.00000 0.00000 2.68649 R11 2.05294 0.00000 0.00000 0.00000 0.00000 2.05294 R12 2.83705 0.00000 0.00000 0.00000 0.00000 2.83705 R13 2.25331 0.00000 0.00000 0.00000 0.00000 2.25330 R14 2.06392 0.00000 0.00000 0.00001 0.00001 2.06393 R15 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R16 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R17 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R18 1.81907 0.00000 0.00000 -0.00001 -0.00001 1.81906 R19 2.69282 -0.00001 0.00000 0.00000 0.00000 2.69283 A1 1.89962 0.00000 0.00000 0.00000 0.00000 1.89961 A2 1.89888 0.00000 0.00000 0.00000 0.00000 1.89888 A3 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A4 1.89638 0.00000 0.00000 0.00000 0.00000 1.89639 A5 1.92394 0.00000 0.00000 0.00001 0.00001 1.92395 A6 1.92808 0.00000 0.00000 -0.00001 -0.00001 1.92807 A7 1.94392 0.00000 0.00000 0.00001 0.00001 1.94392 A8 1.97296 0.00000 0.00000 0.00000 0.00000 1.97296 A9 1.87130 0.00000 0.00000 -0.00001 -0.00001 1.87129 A10 1.89729 0.00000 0.00000 0.00001 0.00001 1.89730 A11 1.90475 0.00000 0.00000 0.00000 0.00000 1.90475 A12 1.87119 0.00000 0.00000 0.00000 0.00000 1.87118 A13 1.87850 0.00000 0.00000 0.00002 0.00002 1.87852 A14 1.95160 0.00001 0.00000 0.00001 0.00001 1.95161 A15 1.81958 0.00000 0.00000 0.00000 0.00000 1.81958 A16 1.92641 0.00000 0.00000 0.00001 0.00001 1.92642 A17 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A18 1.97538 -0.00001 0.00000 -0.00003 -0.00003 1.97534 A19 1.99746 0.00000 0.00000 -0.00001 -0.00001 1.99744 A20 2.05314 -0.00001 0.00000 -0.00004 -0.00004 2.05310 A21 2.01223 0.00000 0.00000 -0.00001 -0.00001 2.01223 A22 1.92993 -0.00001 0.00000 -0.00005 -0.00005 1.92988 A23 1.93264 0.00000 0.00000 0.00001 0.00001 1.93265 A24 1.94277 0.00000 0.00000 0.00000 0.00000 1.94278 A25 1.88772 0.00000 0.00000 0.00003 0.00003 1.88776 A26 1.87528 0.00000 0.00000 -0.00001 -0.00001 1.87527 A27 1.89353 0.00000 0.00000 0.00001 0.00001 1.89354 A28 1.89496 0.00000 0.00000 0.00000 0.00000 1.89496 A29 1.75040 0.00000 0.00000 0.00000 0.00000 1.75040 A30 1.88373 -0.00001 0.00000 -0.00005 -0.00005 1.88368 A31 1.76850 0.00000 0.00000 -0.00004 -0.00004 1.76847 D1 -1.09706 0.00000 0.00000 -0.00027 -0.00027 -1.09733 D2 1.04512 0.00000 0.00000 -0.00026 -0.00026 1.04486 D3 3.10344 0.00000 0.00000 -0.00027 -0.00027 3.10318 D4 0.99563 0.00000 0.00000 -0.00027 -0.00027 0.99537 D5 3.13781 0.00000 0.00000 -0.00025 -0.00025 3.13755 D6 -1.08705 0.00000 0.00000 -0.00026 -0.00026 -1.08731 D7 3.09174 0.00000 0.00000 -0.00027 -0.00027 3.09147 D8 -1.04927 0.00000 0.00000 -0.00025 -0.00025 -1.04952 D9 1.00905 0.00000 0.00000 -0.00026 -0.00026 1.00879 D10 0.84931 0.00000 0.00000 -0.00007 -0.00007 0.84924 D11 2.96783 0.00000 0.00000 -0.00004 -0.00004 2.96779 D12 -1.17510 0.00000 0.00000 -0.00007 -0.00007 -1.17517 D13 3.01721 0.00000 0.00000 -0.00005 -0.00005 3.01715 D14 -1.14746 0.00000 0.00000 -0.00003 -0.00003 -1.14749 D15 0.99280 0.00000 0.00000 -0.00006 -0.00006 0.99274 D16 -1.20908 0.00000 0.00000 -0.00006 -0.00006 -1.20914 D17 0.90944 0.00000 0.00000 -0.00003 -0.00003 0.90941 D18 3.04969 0.00000 0.00000 -0.00006 -0.00006 3.04963 D19 2.94997 0.00000 0.00000 0.00000 0.00000 2.94997 D20 0.84229 0.00000 0.00000 0.00000 0.00000 0.84229 D21 -1.20973 0.00000 0.00000 -0.00001 -0.00001 -1.20974 D22 -2.29709 0.00000 0.00000 0.00004 0.00004 -2.29705 D23 1.53994 0.00000 0.00000 0.00013 0.00013 1.54007 D24 -0.20649 0.00000 0.00000 0.00008 0.00008 -0.20641 D25 -2.65264 0.00001 0.00000 0.00016 0.00016 -2.65248 D26 1.93737 0.00000 0.00000 0.00006 0.00006 1.93743 D27 -0.50878 0.00000 0.00000 0.00014 0.00014 -0.50864 D28 3.02089 0.00000 0.00000 0.00005 0.00005 3.02095 D29 1.01673 0.00000 0.00000 0.00003 0.00003 1.01676 D30 -1.13769 0.00001 0.00000 0.00005 0.00005 -1.13764 D31 1.22397 0.00000 0.00000 -0.00013 -0.00013 1.22384 D32 -2.96709 0.00000 0.00000 -0.00012 -0.00012 -2.96721 D33 -0.85915 0.00000 0.00000 -0.00009 -0.00009 -0.85924 D34 -1.21643 0.00000 0.00000 -0.00005 -0.00005 -1.21648 D35 0.87569 0.00000 0.00000 -0.00003 -0.00003 0.87566 D36 2.98364 0.00000 0.00000 -0.00001 -0.00001 2.98363 D37 0.94641 0.00000 0.00000 0.00001 0.00001 0.94641 D38 -1.88457 -0.00001 0.00000 -0.00101 -0.00101 -1.88558 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001376 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-5.444952D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0882 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0903 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5112 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0936 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5526 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4133 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0936 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5114 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4216 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0864 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5013 -DE/DX = 0.0 ! ! R13 R(10,17) 1.1924 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0922 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0889 -DE/DX = 0.0 ! ! R16 R(12,15) 1.09 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3867 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9626 -DE/DX = 0.0 ! ! R19 R(19,20) 1.425 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.84 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7978 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.8034 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6548 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.2335 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.471 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.3782 -DE/DX = 0.0 ! ! A8 A(1,5,7) 113.0426 -DE/DX = 0.0 ! ! A9 A(1,5,16) 107.2176 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.7066 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.1344 -DE/DX = 0.0 ! ! A12 A(7,5,16) 107.2111 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.6303 -DE/DX = 0.0 ! ! A14 A(5,7,9) 111.8182 -DE/DX = 0.0 ! ! A15 A(5,7,19) 104.2541 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.3754 -DE/DX = 0.0 ! ! A17 A(8,7,19) 109.2809 -DE/DX = 0.0 ! ! A18 A(9,7,19) 113.1807 -DE/DX = 0.0 ! ! A19 A(7,9,11) 114.446 -DE/DX = 0.0 ! ! A20 A(7,9,12) 117.6363 -DE/DX = 0.0 ! ! A21 A(11,9,12) 115.2924 -DE/DX = 0.0 ! ! A22 A(9,12,13) 110.5768 -DE/DX = 0.0 ! ! A23 A(9,12,14) 110.7321 -DE/DX = 0.0 ! ! A24 A(9,12,15) 111.3127 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.1586 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.4455 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.4915 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.573 -DE/DX = 0.0 ! ! A29 A(10,17,16) 100.2903 -DE/DX = 0.0 ! ! A30 A(7,19,20) 107.9295 -DE/DX = 0.0 ! ! A31 A(18,20,19) 101.3278 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -62.8567 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 59.8807 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 177.8141 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 57.0457 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 179.7831 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -62.2835 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 177.1436 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -60.119 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 57.8144 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 48.6617 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 170.0441 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -67.3283 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 172.8732 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -65.7444 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 56.8833 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -69.2754 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 52.1069 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 174.7346 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 169.0208 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 48.2598 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -69.3124 -DE/DX = 0.0 ! ! D22 D(5,7,9,11) -131.6136 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) 88.2323 -DE/DX = 0.0 ! ! D24 D(8,7,9,11) -11.831 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) -151.9851 -DE/DX = 0.0 ! ! D26 D(19,7,9,11) 111.0032 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) -29.1509 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) 173.0845 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) 58.2541 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) -65.1847 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 70.1283 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) -170.0019 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -49.2254 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -69.6965 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) 50.1734 -DE/DX = 0.0 ! ! D36 D(11,9,12,15) 170.9498 -DE/DX = 0.0 ! ! D37 D(5,16,17,10) 54.225 -DE/DX = 0.0 ! ! D38 D(7,19,20,18) -107.9776 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE235\Freq\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\22-Nov-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\C,-1.5324265602,-1.9454087907,0.2525705576\H,-0.8004 572301,-2.6038199358,0.7154866092\H,-2.4803585025,-2.0500636043,0.7767 131942\H,-1.6721721895,-2.2497596746,-0.7850041714\C,-1.0512006648,-0. 5146048423,0.3234349622\H,-0.9541076862,-0.1775051185,1.3592680344\C,0 .3036009021,-0.2925135491,-0.4015518358\H,0.2282638336,-0.7502848283,- 1.3918966088\C,0.6407244889,1.1756031256,-0.524726901\H,-0.596272562,1 .6685624411,-0.4264961078\H,0.9477169619,1.4844218287,-1.5200052325\C, 1.3940118252,1.8143869628,0.6059441781\H,2.4221543511,1.4473084189,0.6 380359996\H,1.4235342245,2.896380999,0.4868321902\H,0.934909406,1.5848 446965,1.5675276524\O,-2.0137206674,0.2835880557,-0.335204741\O,-1.734 5700283,1.6168291541,-0.0751897642\H,2.5505352675,-1.9127081908,-0.611 7692526\O,1.2425071857,-1.0185406981,0.3809954367\O,2.4912956447,-1.00 21534497,-0.3051751996\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.818 2096\S2=0.758524\S2-1=0.\S2A=0.750041\RMSD=3.075e-09\RMSF=1.975e-06\Ze roPoint=0.1597565\Thermal=0.1700706\Dipole=0.7486056,-0.8414406,-0.249 698\DipoleDeriv=0.0658678,-0.0320244,-0.001878,0.0042703,-0.068378,0.0 285381,0.0104167,0.0512563,0.0908353,0.0151099,0.0808323,-0.0567651,0. 0271399,-0.0064905,0.0231054,-0.044829,0.0358447,0.0500076,-0.0695002, -0.0648685,0.077307,-0.0034536,0.0411824,-0.0088459,0.0748217,0.002614 5,0.0386222,0.0634019,-0.021306,0.0079263,-0.0129689,0.0415994,-0.0045 392,-0.0279855,-0.0748014,-0.0997782,0.4402823,-0.0081691,0.0268245,0. 0807579,0.4598343,-0.079481,-0.1780914,-0.1419106,0.3238952,0.0189793, 0.0107358,-0.014692,-0.0261416,-0.0179033,-0.0753789,0.0031877,0.00514 27,-0.0912556,0.1204918,-0.2164349,0.123484,-0.4661321,0.3208033,0.051 307,0.345766,0.0364783,0.2420591,0.0211418,0.013947,-0.0069048,0.03299 27,-0.0549649,-0.0994086,-0.06008,-0.0536528,-0.095974,0.8279518,0.189 6422,-0.071197,-0.1637303,-0.025949,0.0472356,0.12919,0.0311353,0.1145 73,-0.8480558,-0.2653258,0.119431,0.1175397,0.1553513,-0.037124,0.2007 091,0.0145819,0.1000681,-0.0642209,-0.0846376,0.0619569,0.0473973,0.02 76785,-0.0161323,-0.0145642,0.0261058,-0.0797583,-0.2104107,-0.1233782 ,-0.0511711,0.064157,0.0771627,-0.0152564,-0.0367147,-0.0089395,-0.009 2182,-0.0703545,0.0143394,-0.0210769,0.0180305,0.0600715,-0.0035938,-0 .0714543,-0.0391435,0.0612843,0.0915718,0.0053043,-0.0086551,-0.037329 3,-0.1360052,-0.0030654,-0.0280146,0.0148261,0.0607807,0.0496995,-0.00 94753,0.078589,-0.0540759,0.0543194,0.0464921,0.0247512,0.014991,-0.06 10261,-0.5329127,0.0755566,-0.0068905,-0.6382632,-0.5041453,0.0934783, -0.1104899,0.0125014,-0.2342565,0.4391736,0.2529344,-0.1320061,0.79405 53,-0.0455214,0.005972,-0.0748541,0.0092474,-0.1819971,0.267847,-0.068 2983,0.0049189,-0.0730902,0.191318,-0.0401701,0.0254528,-0.0331283,0.2 849835,-0.2074844,0.0928248,-0.0700312,0.121946,-0.3978505,0.0437328,- 0.2298859,0.071779,-0.238384,-0.4185794,0.1578014,-0.0591697,0.1668985 ,-0.1721127,0.0431345,0.0626685,0.0250718,-0.2754608\Polar=106.6061231 ,4.4111993,90.5269717,-2.7619038,0.6170937,70.3332278\PG=C01 [X(C5H11O 4)]\NImag=1\\0.58133715,-0.03160751,0.50055686,-0.00300716,-0.00840717 ,0.58216461,-0.17159644,0.11306766,-0.08003673,0.18410255,0.10956843,- 0.14679769,0.06989428,-0.12096580,0.16000408,-0.07930130,0.07124699,-0 .09681688,0.08684222,-0.07717341,0.10067057,-0.25368434,-0.02216944,0. 11538803,-0.01666986,-0.00290151,0.01058735,0.27330190,-0.01909962,-0. 04919127,0.00985808,0.01658275,0.00218835,-0.01142524,0.02524925,0.053 39475,0.11567996,0.01093854,-0.11262233,-0.01307105,-0.00259370,0.0073 5364,-0.12604199,-0.01169745,0.11671498,-0.05239821,-0.00993067,-0.030 67414,-0.00216144,-0.00766414,-0.02039774,0.00535927,0.00818419,0.0272 9886,0.05187867,-0.00935838,-0.06667263,-0.06665458,0.00074288,0.00628 761,0.01973670,0.00092544,-0.00006323,0.00312133,0.01315109,0.07312194 ,-0.03131268,-0.06918514,-0.29129223,-0.00005853,-0.00374254,-0.011311 76,-0.00310428,-0.00339673,-0.01319364,0.03485502,0.07674037,0.3144326 2,-0.09565707,-0.04067198,-0.00668962,0.00753401,0.02417522,0.00238252 ,-0.00957750,-0.02988057,-0.00307864,-0.00315130,-0.00491008,0.0000949 1,0.43758708,-0.04992899,-0.18650128,-0.01693305,-0.00598912,-0.015070 69,-0.00174764,0.00017143,-0.00390482,0.00009238,-0.00244413,-0.010954 24,-0.00084425,0.03604301,0.53407055,-0.00402092,-0.01031985,-0.085456 30,0.00583947,0.01501445,-0.00081298,0.00464798,0.01749849,0.00013648, -0.01172633,-0.03421308,-0.00202688,0.03070125,0.05581217,0.58252927,- 0.00043892,-0.00404325,-0.00915194,0.00038962,0.00015341,0.00029567,0. 00012679,0.00035329,-0.00048866,0.00010653,-0.00181945,-0.00019269,-0. 04882168,-0.00570245,-0.00845554,0.06123894,-0.00304560,-0.00932739,-0 .02927481,0.00060119,0.00078936,0.00029663,-0.00014320,0.00122627,0.00 043407,-0.00210215,-0.00544929,0.00000178,-0.00824426,-0.07754761,-0.0 8221109,0.00587899,0.08401483,0.00081007,0.00012869,0.00256359,-0.0000 4248,-0.00073777,0.00005594,-0.00039843,-0.00030353,0.00037795,0.00031 925,0.00100105,0.00119278,-0.01413678,-0.07649795,-0.27445597,0.021309 09,0.07978283,0.30298068,-0.01094588,-0.00644436,0.00821355,0.00040352 ,0.00046689,-0.00026145,0.00023181,-0.00023568,-0.00019840,0.00044094, 0.00140100,0.00009771,-0.09579976,-0.02267740,0.03777438,-0.00081985,- 0.00212935,0.00259894,0.41491611,-0.03028680,-0.00380434,0.01618442,0. 00050430,-0.00040029,0.00076756,-0.00157798,-0.00642735,-0.00038058,-0 .00027688,0.00120791,0.00032095,-0.00559428,-0.07464149,-0.00484102,0. 00763404,0.00188868,-0.00499228,0.00280904,0.48378894,0.00045476,0.000 97673,-0.00066589,0.00021303,0.00082665,-0.00012596,-0.00108705,-0.000 76896,0.00021983,-0.00191292,-0.00163453,0.00076870,0.03556342,0.00466 351,-0.10384828,0.02930633,0.00486900,-0.01692246,0.00748441,0.0618470 0,0.58797787,0.00157567,0.00113343,0.00029477,-0.00008133,-0.00017947, -0.00000468,0.00012685,0.00020738,-0.00032300,-0.00036298,-0.00055094, -0.00056372,-0.00201163,0.01046989,0.02886371,-0.00463139,-0.00070273, 0.00199161,-0.04707439,-0.00480164,-0.00704839,0.05672864,-0.00021141, 0.00058011,0.00130657,0.00015274,0.00009352,0.00007344,0.00006679,-0.0 0009355,0.00003172,-0.00018725,0.00025242,-0.00011864,-0.00131928,0.00 152274,0.00386608,-0.00057790,0.00022912,0.00067511,-0.00325475,-0.101 22585,-0.10423287,0.00556269,0.11088317,-0.00095328,-0.00045247,0.0006 0626,0.00000587,-0.00005439,-0.00006399,-0.00007979,-0.00000025,0.0005 0871,0.00059846,0.00086067,0.00034157,0.00126539,-0.00622146,-0.015831 71,0.00184805,0.00059013,-0.00047528,-0.01207120,-0.10235627,-0.251109 17,0.01639433,0.10147303,0.28048838,-0.00668925,0.00101538,0.00203285, 0.00037421,0.00114629,-0.00015660,-0.00048592,-0.00212886,0.00027488,0 .00036714,0.00001965,0.00014195,-0.00101215,-0.03017106,0.00853324,0.0 0075645,0.00044988,-0.00150126,-0.06330012,-0.03869248,-0.00172870,0.0 0138281,-0.00600201,0.00252747,0.26227262,0.00224322,-0.00050574,-0.00 031836,-0.00009197,-0.00037087,0.00000150,0.00044033,0.00068879,0.0000 0926,-0.00007206,0.00020113,0.00010241,-0.02410451,-0.00299612,0.00364 489,0.00170726,0.00060197,-0.00046284,-0.02382651,-0.17481347,-0.00819 556,-0.00717942,-0.01379535,0.00266468,0.12688097,0.41842904,0.0013489 6,-0.00046754,-0.00111251,-0.00014885,0.00007672,-0.00009512,0.0002196 7,0.00060213,0.00040501,0.00032087,0.00019979,0.00029759,0.00756823,0. 01623277,-0.00109248,-0.00047370,0.00042830,-0.00021717,-0.00077387,0. 00656200,-0.09275938,-0.00659349,-0.02813371,0.00325998,-0.01321360,-0 .03630369,0.58258192,0.00197345,0.00013902,0.00011008,-0.00008413,-0.0 0080174,0.00013517,0.00012920,0.00094311,-0.00023710,-0.00030607,0.000 25487,-0.00012749,-0.00426402,0.00717350,-0.01018512,-0.00004318,-0.00 075401,0.00197763,-0.01794714,-0.00002879,0.00587155,0.00052996,0.0019 3268,-0.00017663,0.10268996,-0.04845562,0.00106142,-0.10693253,0.00009 707,-0.00013706,-0.00009620,0.00005512,0.00012060,-0.00010668,0.000114 48,0.00004107,-0.00006759,0.00002786,0.00005638,0.00005737,-0.00398462 ,-0.00334994,0.00296083,0.00017852,-0.00001977,-0.00005390,0.01647409, -0.00829693,-0.00184495,-0.00083033,-0.00022612,-0.00016676,0.00173883 ,-0.02725711,-0.00200305,0.02552855,0.08757142,-0.00034095,-0.00013064 ,-0.00028950,0.00001456,0.00014856,-0.00001229,-0.00002313,-0.00016935 ,0.00002157,-0.00000841,-0.00019185,-0.00001233,0.00170643,0.00060407, 0.00320196,0.00010455,0.00038327,-0.00106142,0.00315017,0.00139688,-0. 00065041,-0.00009225,-0.00056473,-0.00025878,-0.03493208,0.01256394,-0 .02087465,0.03487813,-0.00207288,0.03611280,0.00014713,-0.00015176,0.0 0014585,-0.00001213,-0.00012592,0.00000314,-0.00001942,0.00002527,-0.0 0003488,-0.00006018,-0.00000538,-0.00003261,-0.00345977,0.00016624,-0. 00053309,0.00036901,0.00007054,0.00005967,0.00308665,0.00054428,0.0034 9003,-0.00021992,-0.00043001,-0.00021007,-0.05466440,-0.03756726,0.081 78599,-0.01735263,-0.00212462,0.01483851,0.05697581,-0.00139221,0.0003 7157,0.00053556,0.00010766,0.00017394,-0.00001337,-0.00018832,-0.00051 624,-0.00003379,0.00001784,-0.00006368,-0.00004531,0.00216425,-0.00517 685,0.00041059,-0.00004360,0.00005572,-0.00012895,-0.01166578,-0.00444 888,0.02662741,0.00053130,0.00050261,0.00004091,-0.03224461,-0.0668773 0,0.06597412,0.01011626,0.00080802,-0.00634690,0.03529137,0.07332116,0 .00026409,-0.00018412,-0.00004099,-0.00001697,-0.00005017,0.00000005,0 .00001941,0.00008034,-0.00000722,0.00000178,0.00003660,0.00001198,-0.0 0140303,0.00059571,0.00028282,-0.00014320,-0.00007460,0.00015738,0.001 03959,-0.00361688,0.00090365,-0.00014995,0.00027643,0.00115880,0.07124 696,0.07357114,-0.28359287,-0.00116093,0.00089720,-0.00224001,-0.07748 963,-0.07462953,0.30117811,0.00064485,-0.00005568,0.00019974,-0.000046 91,-0.00024697,0.00002016,-0.00000348,0.00017392,-0.00007755,-0.000062 79,0.00006057,-0.00001454,0.00004000,0.00232518,-0.00263606,-0.0004008 9,-0.00016264,0.00044894,-0.00438351,-0.00433548,-0.00304141,0.0006593 4,0.00088377,0.00012216,-0.08937539,-0.04210150,-0.05584930,-0.0308261 4,-0.00435783,-0.00661761,0.00832451,0.00403906,0.00879410,0.52068809, -0.00089631,0.00008640,0.00032554,0.00005731,0.00018155,-0.00004673,-0 .00011547,-0.00026555,0.00013302,0.00012924,0.00008074,0.00010463,0.00 107893,-0.00234538,0.00046015,-0.00013089,-0.00006499,-0.00003969,-0.0 1690929,-0.01498964,-0.02441152,-0.00144642,-0.00474546,0.00083592,-0. 03885630,-0.10022920,-0.03765386,0.00784063,0.00131714,0.00186897,0.00 509387,0.00520416,0.00616582,-0.00722707,0.56274202,0.00042899,0.00005 722,-0.00033701,-0.00003682,-0.00000602,0.00003638,0.00006757,0.000139 68,-0.00002611,-0.00005272,-0.00009014,-0.00006485,-0.00033618,0.00041 523,0.00083721,0.00045211,0.00032726,-0.00020681,0.00245794,-0.0048830 0,0.00663138,0.00016347,0.00230824,0.00055250,-0.04861675,-0.03863102, -0.16181540,-0.00598072,-0.00052906,-0.00079760,-0.01882999,-0.0114904 4,-0.01751707,-0.03430727,-0.03133435,0.52133295,0.00004648,0.00000168 ,-0.00004677,-0.00001165,-0.00005069,0.00001415,0.00001046,0.00000237, -0.00000050,-0.00001428,-0.00001555,-0.00000550,-0.00019217,0.00047145 ,0.00002181,0.00002087,0.00005426,-0.00002456,-0.00030302,0.00139161,- 0.00102936,0.00008167,-0.00014958,0.00006980,-0.01735175,0.00177855,-0 .00444820,0.00078510,-0.00111759,-0.00180925,0.00050399,-0.00025243,-0 .00019589,-0.27718836,0.08606839,-0.00208604,0.30320155,0.00012682,-0. 00000685,-0.00004265,-0.00002527,-0.00007980,0.00002318,0.00002414,0.0 0003419,-0.00001357,-0.00002507,-0.00000936,-0.00000513,-0.00016062,0. 00064964,-0.00043072,0.00004772,0.00007247,0.00006060,-0.00064920,0.00 055191,-0.00051899,0.00021622,-0.00000177,0.00002679,-0.01252802,0.003 71332,0.00021094,-0.00297121,0.00008184,-0.00029154,0.00038077,0.00021 183,0.00020566,0.08380978,-0.07512486,0.00107129,-0.09250996,0.0812277 7,0.00017596,-0.00004626,0.00012861,-0.00001350,-0.00008318,0.00001577 ,0.00000318,0.00003953,-0.00002266,-0.00001160,0.00004463,-0.00000533, 0.00016620,0.00068236,-0.00074707,-0.00015886,-0.00013445,0.00020950,- 0.00071456,0.00026608,-0.00000862,0.00007180,0.00008916,-0.00005599,-0 .02301850,0.00624624,-0.00368717,-0.00415322,-0.00091852,-0.00097182,0 .00112430,-0.00021271,0.00042071,-0.00691572,0.00339875,-0.04313897,0. 00803553,0.00008302,0.04770597,-0.00015920,0.00002532,-0.00003612,0.00 000917,0.00003139,-0.00000164,-0.00001155,-0.00005027,0.00003650,0.000 01481,-0.00001001,0.00002175,0.00037108,-0.00008832,0.00026802,0.00007 929,0.00005234,-0.00006779,-0.00081272,-0.00027470,-0.00394732,-0.0001 9471,-0.00106710,0.00007653,-0.00442385,-0.01920330,0.00209584,0.00160 969,-0.00089290,-0.00027605,0.00030067,0.00081542,0.00009929,-0.045045 06,-0.00454876,0.00223577,0.00231266,0.03043803,-0.00388837,0.04770656 ,-0.00013834,0.00002111,0.00003555,0.00002316,0.00003385,-0.00001308,- 0.00002835,-0.00003967,0.00001693,0.00001759,0.00000238,0.00000331,0.0 0044223,-0.00001678,-0.00010905,0.00002514,0.00001197,-0.00000542,-0.0 0011219,0.00052780,-0.00220650,-0.00016193,-0.00069612,0.00010331,-0.0 0122618,-0.01206026,0.00219566,0.00076503,-0.00010716,-0.00018139,0.00 003214,0.00054724,-0.00045549,-0.00577974,-0.31315945,0.03193790,-0.00 075454,-0.00998281,0.00151922,0.00784994,0.33938427,-0.00025974,0.0000 5789,0.00023049,0.00001298,-0.00000944,-0.00001025,-0.00004516,-0.0000 8808,0.00001958,0.00004417,0.00006229,0.00001973,0.00044594,-0.0005318 7,-0.00069135,-0.00022140,-0.00001190,0.00021615,-0.00332780,-0.000697 92,-0.00397130,-0.00026273,-0.00116534,0.00010472,-0.00154596,-0.02735 568,0.00377595,0.00030896,-0.00022698,0.00020971,0.00091611,0.00050931 ,0.00071754,0.00207309,0.03280300,-0.05258973,0.00042224,0.00015135,-0 .00094616,0.00218498,-0.03303277,0.05412015,0.00000952,0.00000371,0.00 013473,0.00000622,0.00003884,-0.00000374,0.00000353,-0.00000295,0.0000 0076,0.00002951,0.00004965,0.00000477,-0.00004358,-0.00023442,-0.00034 107,-0.00035924,-0.00035401,0.00012938,0.00087937,-0.00006068,0.000857 77,-0.00007806,0.00025566,0.00002591,0.00708655,0.00585692,-0.01769063 ,0.00122954,0.00009613,-0.00071484,-0.00164194,-0.00179194,-0.00299009 ,-0.09467773,-0.02635607,0.10226377,-0.01238834,-0.00759458,0.02701783 ,-0.00114927,0.00041296,-0.00109603,0.10169703,0.00011949,-0.00001479, 0.00014331,-0.00001397,-0.00006570,-0.00000011,0.00001640,0.00003310,- 0.00001472,0.00001686,0.00005595,0.00001012,-0.00035195,0.00022159,-0. 00089823,-0.00044378,-0.00013688,0.00027179,0.00028372,0.00009663,-0.0 0014668,0.00001746,0.00020298,0.00018585,0.00852809,0.00407198,-0.0119 9330,-0.00080080,0.00017555,0.00038605,-0.00206579,-0.00031799,-0.0021 9420,-0.02658937,-0.06156342,0.04957203,0.00474244,0.00183955,-0.01018 297,-0.01428666,-0.00489586,0.02815057,0.02984499,0.06111340,-0.000061 84,-0.00001809,0.00025946,0.00000266,-0.00001788,-0.00000558,-0.000010 89,-0.00002164,-0.00000749,0.00004231,0.00010759,0.00002235,0.00003196 ,-0.00037513,-0.00066744,-0.00038846,-0.00020938,0.00041352,-0.0004831 3,0.00057755,0.00005250,-0.00001234,0.00011702,0.00013976,0.00957175,0 .00569235,-0.02371917,0.00037990,0.00011495,-0.00059886,-0.00277501,-0 .00273196,-0.00228137,0.10087491,0.04977922,-0.25146448,-0.00043641,-0 .00012797,0.00097724,0.00057422,0.00032857,-0.00183827,-0.10789341,-0. 05345060,0.27703957,0.00856786,-0.00065561,0.00443871,-0.00052838,-0.0 0356877,0.00013467,0.00097112,-0.00022123,0.00040566,0.00065494,-0.000 33729,0.00013361,-0.14959394,0.01935964,-0.07283538,-0.01091442,0.0090 0823,-0.01269735,-0.04386833,0.01684642,-0.01924108,0.00285924,0.00058 824,-0.00074510,0.00456077,0.00281742,-0.00355244,-0.01954213,-0.02598 833,-0.00383005,0.00094848,-0.00029690,0.00016051,-0.00315259,0.001375 63,0.00042921,0.00000339,-0.00047708,-0.00064025,0.00015661,-0.0001902 1,0.00003420,0.00006249,0.00004019,0.00006968,0.27810068,0.02733820,-0 .03522334,0.01879837,-0.00223073,-0.00625757,-0.00036680,0.00096693,0. 00280407,-0.00003923,0.00048282,0.00198691,0.00000878,0.05586779,-0.08 889131,0.02682619,0.00053596,-0.00152647,0.00425153,0.00762747,-0.0176 8707,0.01050013,-0.00059897,0.00090000,-0.00005250,0.03860868,-0.01737 811,0.00624912,-0.07245686,-0.01131432,0.01208037,-0.00631135,0.004394 95,-0.00107868,-0.00731967,0.00376649,0.00070252,-0.00043977,-0.001538 97,-0.00246296,0.00067532,0.00000226,-0.00008142,0.00046023,-0.0008025 6,-0.00077418,-0.01070537,0.40240276,0.00276975,0.00204942,0.00229666, 0.00008091,-0.00214822,0.00047029,-0.00017068,-0.00005276,0.00001395,0 .00079514,-0.00036163,0.00051066,-0.06651254,0.01068825,-0.11680498,-0 .03557378,0.02420944,-0.01988529,-0.00412530,-0.00719103,0.00845985,-0 .00035098,-0.00025270,0.00190796,0.00254664,0.00209331,0.00394305,-0.0 0597513,0.00759774,0.00483511,-0.00082337,0.00068286,0.00009438,0.0003 9453,-0.00034537,-0.00033116,0.00008039,0.00011342,-0.00003523,-0.0000 3139,-0.00004350,0.00003053,0.00016727,0.00012334,0.00004963,0.1240684 1,0.00510225,0.16124684,-0.00298243,0.00136160,-0.00088574,0.00054449, 0.00113813,-0.00035611,0.00018895,-0.00033888,-0.00010864,0.00004235,0 .00026477,0.00020190,0.00286095,0.01948890,0.01595602,0.00158826,0.001 00924,-0.00005585,0.01298722,0.00962417,-0.00710092,-0.00089031,-0.000 98590,0.00033654,-0.14143549,0.05208649,0.00872372,0.08349647,-0.00376 673,-0.00511968,0.00712726,-0.00486721,0.00197069,0.01376436,-0.003752 77,0.00226872,-0.00030621,0.00138970,0.00227810,-0.00105099,-0.0008204 8,-0.00023316,-0.00029355,0.00056813,0.00020457,-0.05862018,-0.0360996 9,-0.02084939,0.08655739,0.00781740,-0.00243284,0.00362517,-0.00148389 ,-0.00172421,-0.00050572,-0.00030869,-0.00034615,0.00033284,0.00037315 ,-0.00001773,0.00007719,-0.00649948,-0.06365045,0.00508582,-0.00331913 ,0.00511963,-0.00305887,0.00752412,0.01374479,-0.00892355,-0.00027889, -0.00155639,0.00021780,-0.03964593,0.01863988,-0.00849123,0.06568624,- 0.03587889,-0.01895407,0.00677720,-0.00468373,0.00056900,0.00654422,-0 .00262100,0.00024126,0.00019064,0.00106583,0.00243527,-0.00022131,0.00 009774,0.00030448,-0.00039133,0.00053510,0.00100505,-0.00735616,-0.242 46313,-0.04315051,-0.03197874,0.32170440,-0.00303198,0.00356718,-0.000 00411,0.00013108,0.00108153,0.00052403,-0.00019126,-0.00039833,-0.0000 2317,0.00009728,0.00091863,0.00016626,0.00709789,0.01937263,0.00708496 ,0.00283640,0.00084506,0.00385234,-0.00200039,0.00056987,-0.00022157,- 0.00029751,0.00022202,0.00003294,0.03478061,-0.01254002,-0.00175990,-0 .01502156,-0.00527309,-0.01642252,-0.00119203,0.00010574,0.00040974,-0 .00373602,0.00105178,-0.00050262,0.00038463,-0.00037712,0.00004394,0.0 0027429,0.00023242,0.00020322,0.00032573,-0.00000843,0.00082278,-0.021 04233,-0.07435179,-0.04677638,0.00004450,0.06505613,0.05208556,0.00003 242,0.00015314,-0.00006189,-0.00005179,-0.00012239,0.00023335,0.000078 16,-0.00013285,-0.00001688,-0.00010812,-0.00000846,-0.00008324,-0.0005 4937,0.00061880,-0.00092461,0.00026679,0.00000259,-0.00018530,-0.00244 460,0.00221826,0.00610804,-0.00008415,-0.00022640,-0.00114444,-0.00052 252,-0.00022014,-0.00026795,0.00018815,-0.00011506,-0.00000706,0.00004 465,-0.00001604,0.00000329,-0.00015727,-0.00035065,0.00006897,0.000211 96,0.00030008,0.00016627,0.00015464,-0.00009992,-0.00007478,0.00002745 ,-0.00000694,-0.00006469,-0.00043407,0.00022059,0.00000492,-0.00019907 ,-0.00038943,-0.00003310,0.05691552,0.00001618,0.00013178,-0.00012232, 0.00002498,0.00005418,0.00010649,-0.00001629,-0.00008511,0.00002461,-0 .00004713,0.00001839,-0.00004438,0.00023077,0.00050759,-0.00028074,-0. 00006425,-0.00004816,-0.00001780,0.00139679,-0.00227951,0.00208747,0.0 0054712,-0.00033430,-0.00044014,-0.00039572,0.00007044,-0.00047091,-0. 00004714,-0.00000427,0.00001289,0.00001050,0.00010310,-0.00002996,-0.0 0016195,0.00000958,-0.00006491,0.00026743,0.00008828,0.00022742,0.0001 3729,0.00000863,-0.00003581,0.00008257,-0.00009267,-0.00003180,-0.0005 3445,0.00005386,-0.00000391,-0.00002386,0.00001378,0.00001391,-0.01840 580,0.47459339,0.00008695,-0.00007381,0.00014176,0.00007207,0.00008340 ,-0.00000793,-0.00003136,0.00001394,-0.00005667,-0.00009611,0.00000966 ,-0.00005804,-0.00013921,-0.00022952,-0.00025414,0.00007661,-0.0000332 6,-0.00000869,0.00001382,0.00132626,0.00084930,-0.00055441,-0.00032505 ,-0.00031773,-0.00016530,0.00010524,-0.00043074,0.00009679,0.00004098, 0.00000877,0.00001794,0.00018130,0.00003790,-0.00002850,-0.00009486,-0 .00008853,-0.00007874,-0.00006094,-0.00006797,-0.00005457,0.00001401,- 0.00001349,0.00002002,0.00000090,0.00000548,-0.00015066,0.00003477,-0. 00002717,-0.00007574,0.00008321,0.00000131,-0.03313935,0.15092724,0.06 384796,0.00000691,-0.00142996,-0.00027736,-0.00198225,-0.00023055,-0.0 0018614,0.00003819,0.00063846,-0.00006508,-0.00010124,0.00020216,0.000 03659,-0.03663897,0.01513380,-0.01344954,0.00141274,0.00068696,-0.0010 6905,-0.09886748,0.04614085,-0.06521111,-0.01198196,0.00731597,-0.0090 4321,-0.00032465,0.01004326,0.00093061,0.00152305,-0.00013510,-0.00044 276,-0.00054380,-0.00083335,-0.00027077,0.00089255,-0.00139275,-0.0008 0291,0.00030418,0.00002142,0.00047132,0.00004680,-0.00022907,0.0003791 9,-0.00018623,0.00023365,0.00037789,-0.00549193,0.00061953,0.00261069, -0.00127288,-0.00086984,0.00034686,-0.02165982,-0.00816206,0.01363413, 0.37529197,-0.00159331,-0.00073236,0.00113250,-0.00103133,0.00038609,- 0.00066483,-0.00053336,0.00028532,-0.00020197,0.00048826,-0.00010436,- 0.00004350,0.00441533,0.00082630,-0.00102221,-0.00014711,0.00022522,-0 .00011131,0.03102279,-0.09589672,0.05994091,-0.00037268,0.00700746,0.0 0137563,0.02199669,-0.03030374,0.02829656,0.00633607,-0.00409632,-0.00 037419,0.00032870,-0.00415506,0.00023798,0.00055953,0.00251258,0.00088 589,-0.00023443,-0.00079516,-0.00053833,0.00052317,0.00032887,0.001236 28,-0.00057411,-0.00033320,-0.00004363,-0.00179225,0.00708356,0.000923 95,-0.00487287,-0.00609312,-0.00014021,0.03906892,0.01128575,-0.017852 78,-0.08612632,0.17052971,0.00038389,0.00018139,0.00033499,0.00035534, -0.00016560,0.00025309,0.00020576,0.00005837,0.00015643,0.00034744,0.0 0033904,0.00007009,0.00780515,-0.00692861,0.00752365,0.00007508,-0.000 38888,0.00070080,-0.02785340,0.04343909,-0.14547558,-0.03140463,0.0239 8467,-0.02499844,-0.00634128,0.01677671,-0.00435410,-0.00164102,0.0014 2871,-0.00025167,-0.00033921,0.00122057,0.00029751,0.00028492,-0.00267 028,0.00003446,0.00104098,0.00058098,0.00036962,0.00041563,-0.00033456 ,0.00039997,-0.00023320,-0.00001917,0.00065810,0.00492599,-0.00525468, -0.00026836,0.00267797,0.00380730,0.00045086,0.01871762,0.00620755,-0. 01256858,-0.04927138,-0.08694977,0.27335167,0.00021030,0.00025926,-0.0 0009084,-0.00013748,0.00013934,0.00002100,-0.00011416,-0.00026908,0.00 004573,-0.00016757,-0.00005655,-0.00009297,0.00237979,0.00581406,-0.00 749820,0.00007428,-0.00017627,0.00053427,-0.04637882,-0.00178325,0.021 99892,0.00366664,-0.00234694,0.00115322,0.00009497,-0.00103213,-0.0010 4328,0.00314341,-0.00099754,-0.00047823,0.00014602,0.00050920,0.000220 75,0.00030640,0.00033873,0.00021288,0.00027346,0.00018633,0.00000408,0 .00008536,-0.00002723,0.00024490,-0.00021326,0.00014783,-0.00000367,-0 .00473961,0.00275889,0.00089393,-0.00210659,-0.00217017,0.00022691,-0. 03170895,0.02514503,0.02049562,-0.20046517,-0.00746169,0.07984835,0.27 565099,0.00023166,-0.00040024,0.00000980,-0.00008764,0.00045367,-0.000 18887,0.00000741,0.00023703,-0.00009209,-0.00013944,0.00006279,-0.0000 0131,0.00130409,-0.00275143,0.00274634,-0.00022253,-0.00011469,0.00023 870,0.01889859,0.00310490,-0.01945469,-0.00158207,0.00050079,0.0013695 2,0.00150671,0.00017071,-0.00151082,-0.00039981,0.00051588,-0.00016745 ,0.00006119,0.00054540,-0.00032224,-0.00005812,-0.00079171,-0.00062958 ,0.00055572,-0.00199705,-0.00045231,0.00009512,-0.00000800,-0.00003798 ,0.00025843,-0.00012275,0.00007996,0.00208787,-0.00031201,-0.00003435, 0.00057597,0.00054650,0.00005210,-0.02248829,-0.48409472,-0.13415068,0 .01837297,-0.05796081,0.00468717,-0.01897783,0.54241574,-0.00011350,0. 00008102,-0.00008867,-0.00014527,-0.00034325,-0.00011702,0.00004506,0. 00003175,0.00003117,0.00015939,-0.00003253,0.00013073,-0.00253329,0.00 115041,0.00109321,-0.00105568,0.00017061,0.00051247,-0.01102100,-0.004 29868,0.00989553,-0.00012161,0.00036956,0.00400949,-0.00043630,0.00033 550,0.00124715,-0.00016071,0.00026188,0.00005193,-0.00012166,-0.000655 39,0.00000897,0.00001143,-0.00033014,-0.00054456,0.00009168,-0.0006585 8,-0.00018437,0.00002044,-0.00000513,0.00001281,0.00001507,0.00006446, 0.00014229,-0.00006601,-0.00009179,0.00026964,0.00012250,0.00024340,0. 00003233,0.01070080,-0.15806489,-0.05099282,0.12130203,0.01391304,-0.0 9668450,-0.11669336,0.14785878,0.13117423\\0.00000051,-0.00000039,0.00 000004,0.00000032,-0.00000021,-0.00000036,0.00000029,-0.00000052,-0.00 000055,0.00000083,-0.00000007,-0.00000025,-0.00000177,0.00000047,-0.00 000063,0.00000177,-0.00000089,0.00000006,0.00000070,-0.00000266,-0.000 00029,-0.00000065,0.00000038,-0.00000037,-0.00000025,-0.00000116,-0.00 000024,0.00000173,0.00000053,0.00000165,-0.00000196,0.00000161,0.00000 038,0.00000040,-0.00000170,-0.00000044,-0.00000234,0.00000648,0.000001 69,0.00000067,-0.00000018,0.00000055,-0.00000013,-0.00000015,0.0000002 4,0.00000006,0.00000085,0.00000185,-0.00000146,-0.00000107,0.00000214, -0.00000103,0.00000084,-0.00000485,-0.00000521,0.00000212,0.00000093,0 .00000753,-0.00000431,-0.00000156\\\@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 3 days 3 hours 31 minutes 17.4 seconds. File lengths (MBytes): RWF= 1346 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 20:15:52 2017.