Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224550/Gau-27592.inp" -scrdir="/scratch/7224550/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 27603. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-ss-r025.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.03795 2.56356 -0.14698 6 -2.32028 1.56487 0.20641 1 -2.40887 1.59631 1.29905 1 -3.29784 1.32214 -0.2208 6 -1.27885 0.53481 -0.22342 1 -1.18464 0.52727 -1.31817 6 0.09561 0.78855 0.40812 1 0.01444 0.73771 1.50143 1 0.37465 1.8195 0.15742 6 1.20812 -0.14169 -0.08897 1 1.09214 -0.3543 -1.15708 6 1.40638 -1.42438 0.70337 1 0.50966 -2.04476 0.62086 1 1.58106 -1.19996 1.76222 1 2.26381 -1.98045 0.31291 8 -1.6416 -0.79736 0.18483 8 -2.76742 -1.21742 -0.64261 1 -3.42407 -1.42347 0.04676 8 2.44162 0.68014 0.00751 8 3.44886 0.14758 -0.66106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0964 estimate D2E/DX2 ! ! R2 R(2,3) 1.0967 estimate D2E/DX2 ! ! R3 R(2,4) 1.0941 estimate D2E/DX2 ! ! R4 R(2,5) 1.5265 estimate D2E/DX2 ! ! R5 R(5,6) 1.0988 estimate D2E/DX2 ! ! R6 R(5,7) 1.5337 estimate D2E/DX2 ! ! R7 R(5,16) 1.4398 estimate D2E/DX2 ! ! R8 R(7,8) 1.0975 estimate D2E/DX2 ! ! R9 R(7,9) 1.0971 estimate D2E/DX2 ! ! R10 R(7,10) 1.533 estimate D2E/DX2 ! ! R11 R(10,11) 1.0952 estimate D2E/DX2 ! ! R12 R(10,12) 1.5207 estimate D2E/DX2 ! ! R13 R(10,19) 1.4853 estimate D2E/DX2 ! ! R14 R(12,13) 1.0935 estimate D2E/DX2 ! ! R15 R(12,14) 1.0964 estimate D2E/DX2 ! ! R16 R(12,15) 1.094 estimate D2E/DX2 ! ! R17 R(16,17) 1.459 estimate D2E/DX2 ! ! R18 R(17,18) 0.9741 estimate D2E/DX2 ! ! R19 R(19,20) 1.321 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.4117 estimate D2E/DX2 ! ! A2 A(1,2,4) 107.8375 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.3782 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.8578 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.7924 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.4811 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.0993 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.5685 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.8768 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.5444 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.323 estimate D2E/DX2 ! ! A12 A(7,5,16) 105.1949 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.6486 estimate D2E/DX2 ! ! A14 A(5,7,9) 106.8163 estimate D2E/DX2 ! ! A15 A(5,7,10) 114.6094 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.8575 estimate D2E/DX2 ! ! A17 A(8,7,10) 110.4003 estimate D2E/DX2 ! ! A18 A(9,7,10) 108.1529 estimate D2E/DX2 ! ! A19 A(7,10,11) 110.9266 estimate D2E/DX2 ! ! A20 A(7,10,12) 115.9449 estimate D2E/DX2 ! ! A21 A(7,10,19) 104.2324 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.9907 estimate D2E/DX2 ! ! A23 A(11,10,19) 104.9927 estimate D2E/DX2 ! ! A24 A(12,10,19) 108.941 estimate D2E/DX2 ! ! A25 A(10,12,13) 109.4091 estimate D2E/DX2 ! ! A26 A(10,12,14) 110.5686 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.1789 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.6421 estimate D2E/DX2 ! ! A29 A(13,12,15) 109.1116 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.8968 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.4578 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.353 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.1641 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -58.754 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 63.7842 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -178.003 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -178.8501 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -56.3118 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 61.901 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 60.4266 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -177.0351 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -58.8223 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 60.462 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -54.9793 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -174.7428 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -176.6881 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 67.8706 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -51.8929 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -61.6119 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -177.0532 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 63.1833 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 71.2708 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -49.6031 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -166.2083 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 37.098 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -90.676 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 149.6006 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 161.496 estimate D2E/DX2 ! ! D26 D(8,7,10,12) 33.7221 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -86.0013 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -81.9179 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 150.3081 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 30.5847 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 64.0017 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -55.6157 estimate D2E/DX2 ! ! D33 D(7,10,12,15) -176.043 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -63.7406 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 176.642 estimate D2E/DX2 ! ! D36 D(11,10,12,15) 56.2147 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -178.8669 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 61.5157 estimate D2E/DX2 ! ! D39 D(19,10,12,15) -58.9115 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -165.5542 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -48.8493 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 70.0961 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -123.0891 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.037945 2.563564 -0.146981 2 6 0 -2.320277 1.564871 0.206413 3 1 0 -2.408865 1.596305 1.299053 4 1 0 -3.297840 1.322139 -0.220804 5 6 0 -1.278849 0.534810 -0.223419 6 1 0 -1.184637 0.527272 -1.318173 7 6 0 0.095608 0.788551 0.408118 8 1 0 0.014440 0.737706 1.501431 9 1 0 0.374645 1.819502 0.157417 10 6 0 1.208121 -0.141692 -0.088971 11 1 0 1.092137 -0.354300 -1.157084 12 6 0 1.406378 -1.424384 0.703373 13 1 0 0.509659 -2.044760 0.620859 14 1 0 1.581061 -1.199962 1.762224 15 1 0 2.263812 -1.980451 0.312907 16 8 0 -1.641599 -0.797355 0.184832 17 8 0 -2.767417 -1.217417 -0.642613 18 1 0 -3.424070 -1.423467 0.046763 19 8 0 2.441620 0.680137 0.007505 20 8 0 3.448861 0.147575 -0.661060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096351 0.000000 3 H 1.778816 1.096676 0.000000 4 H 1.770288 1.094104 1.781968 0.000000 5 C 2.167467 1.526550 2.172931 2.167076 0.000000 6 H 2.499262 2.165791 3.080818 2.510311 1.098826 7 C 2.830345 2.545557 2.778240 3.492241 1.533739 8 H 3.203639 2.795027 2.578867 3.778737 2.165380 9 H 2.543005 2.707368 3.016799 3.725261 2.128265 10 C 4.225958 3.930547 4.246155 4.739606 2.580843 11 H 4.396777 4.145710 4.700477 4.791552 2.698856 12 C 5.337620 4.803184 4.902599 5.525139 3.450772 13 H 5.321326 4.605403 4.715409 5.151840 3.250500 14 H 5.559352 5.028448 4.894195 5.839270 3.889897 15 H 6.274128 5.796078 5.966538 6.490294 4.377743 16 O 3.400436 2.457881 2.749508 2.720281 1.439764 17 O 3.882473 2.943112 3.437391 2.628425 2.337062 18 H 4.225553 3.189673 3.423141 2.761499 2.917160 19 O 4.861858 4.847472 5.102418 5.779766 3.730460 20 O 6.017169 6.003681 6.344589 6.862317 4.763688 6 7 8 9 10 6 H 0.000000 7 C 2.165035 0.000000 8 H 3.071194 1.097500 0.000000 9 H 2.505710 1.097075 1.762499 0.000000 10 C 2.771956 1.533015 2.174303 2.145151 0.000000 11 H 2.446798 2.179228 3.069464 2.639720 1.095226 12 C 3.822168 2.588895 2.692401 3.447512 1.520662 13 H 3.639482 2.871297 2.960197 3.894294 2.147877 14 H 4.485674 2.827430 2.505369 3.626018 2.164704 15 H 4.565183 3.518174 3.722988 4.246501 2.158014 16 O 2.054866 2.362804 2.613869 3.303624 2.936965 17 O 2.450615 3.650323 4.019721 4.442463 4.155551 18 H 3.268561 4.172737 4.313940 4.995931 4.808177 19 O 3.864004 2.382439 2.850672 2.364955 1.485338 20 O 4.695239 3.577471 4.101203 3.593890 2.330639 11 12 13 14 15 11 H 0.000000 12 C 2.169131 0.000000 13 H 2.521511 1.093517 0.000000 14 H 3.078401 1.096378 1.778848 0.000000 15 H 2.485571 1.094014 1.782140 1.782086 0.000000 16 O 3.077393 3.154713 2.524688 3.610512 4.082690 17 O 3.988209 4.390339 3.608335 4.969186 5.177693 18 H 4.794632 4.874871 4.023657 5.295668 5.721282 19 O 2.060930 2.446419 3.396136 2.711895 2.683955 20 O 2.460095 2.916242 3.884399 3.343178 2.623251 16 17 18 19 20 16 O 0.000000 17 O 1.458967 0.000000 18 H 1.894276 0.974109 0.000000 19 O 4.345930 5.581884 6.231614 0.000000 20 O 5.246066 6.364405 7.085645 1.321036 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.037945 2.563564 -0.146981 2 6 0 -2.320277 1.564871 0.206413 3 1 0 -2.408865 1.596305 1.299053 4 1 0 -3.297840 1.322139 -0.220804 5 6 0 -1.278849 0.534810 -0.223419 6 1 0 -1.184637 0.527272 -1.318173 7 6 0 0.095608 0.788551 0.408118 8 1 0 0.014440 0.737706 1.501431 9 1 0 0.374645 1.819502 0.157417 10 6 0 1.208121 -0.141692 -0.088971 11 1 0 1.092137 -0.354300 -1.157084 12 6 0 1.406378 -1.424384 0.703373 13 1 0 0.509659 -2.044760 0.620859 14 1 0 1.581061 -1.199962 1.762224 15 1 0 2.263812 -1.980451 0.312907 16 8 0 -1.641599 -0.797355 0.184832 17 8 0 -2.767417 -1.217417 -0.642613 18 1 0 -3.424070 -1.423467 0.046763 19 8 0 2.441620 0.680137 0.007505 20 8 0 3.448861 0.147575 -0.661060 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0290427 0.7721237 0.6707874 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 484.9668844437 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 = 484.9553757413 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.47D-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) = -497.862657590 A.U. after 19 cycles NFock= 19 Conv=0.65D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36717 -19.32471 -19.32189 -19.32044 -10.36152 Alpha occ. eigenvalues -- -10.36117 -10.30955 -10.29109 -10.28451 -1.28769 Alpha occ. eigenvalues -- -1.23043 -1.03333 -0.98591 -0.88740 -0.85254 Alpha occ. eigenvalues -- -0.80275 -0.71174 -0.69228 -0.63881 -0.61503 Alpha occ. eigenvalues -- -0.58968 -0.58583 -0.57024 -0.55080 -0.52908 Alpha occ. eigenvalues -- -0.52319 -0.49494 -0.48355 -0.47715 -0.46961 Alpha occ. eigenvalues -- -0.45654 -0.44137 -0.43404 -0.41275 -0.36632 Alpha occ. eigenvalues -- -0.36432 -0.36095 Alpha virt. eigenvalues -- 0.02579 0.03569 0.03728 0.04092 0.05271 Alpha virt. eigenvalues -- 0.05646 0.05731 0.06308 0.07426 0.07519 Alpha virt. eigenvalues -- 0.07993 0.08328 0.10093 0.10778 0.11162 Alpha virt. eigenvalues -- 0.11536 0.11677 0.12114 0.12984 0.13211 Alpha virt. eigenvalues -- 0.13797 0.13909 0.14435 0.14664 0.15148 Alpha virt. eigenvalues -- 0.15368 0.15896 0.16456 0.16619 0.16866 Alpha virt. eigenvalues -- 0.17989 0.18712 0.18837 0.19286 0.20056 Alpha virt. eigenvalues -- 0.20660 0.21110 0.22121 0.22437 0.23267 Alpha virt. eigenvalues -- 0.23483 0.24086 0.24529 0.24693 0.25358 Alpha virt. eigenvalues -- 0.25608 0.26129 0.26485 0.26638 0.27034 Alpha virt. eigenvalues -- 0.28393 0.28456 0.29095 0.29886 0.30630 Alpha virt. eigenvalues -- 0.31163 0.31667 0.31854 0.32548 0.33383 Alpha virt. eigenvalues -- 0.33794 0.33877 0.34468 0.34907 0.35472 Alpha virt. eigenvalues -- 0.35564 0.36465 0.36761 0.37340 0.37698 Alpha virt. eigenvalues -- 0.37966 0.38316 0.38462 0.39561 0.40073 Alpha virt. eigenvalues -- 0.40336 0.40917 0.41018 0.41591 0.42578 Alpha virt. eigenvalues -- 0.42774 0.43273 0.43389 0.43768 0.44435 Alpha virt. eigenvalues -- 0.44691 0.45134 0.45856 0.46002 0.46722 Alpha virt. eigenvalues -- 0.47309 0.47784 0.48168 0.49069 0.49617 Alpha virt. eigenvalues -- 0.50244 0.51041 0.51291 0.51697 0.52403 Alpha virt. eigenvalues -- 0.52974 0.53108 0.54319 0.54645 0.55603 Alpha virt. eigenvalues -- 0.56330 0.56999 0.57490 0.57894 0.58089 Alpha virt. eigenvalues -- 0.59148 0.59293 0.60351 0.60540 0.61268 Alpha virt. eigenvalues -- 0.62346 0.62875 0.63366 0.63845 0.64475 Alpha virt. eigenvalues -- 0.65793 0.66887 0.67670 0.67862 0.69512 Alpha virt. eigenvalues -- 0.70049 0.70972 0.71238 0.72074 0.72802 Alpha virt. eigenvalues -- 0.73519 0.73972 0.74192 0.75059 0.75583 Alpha virt. eigenvalues -- 0.75903 0.76445 0.77987 0.79163 0.79702 Alpha virt. eigenvalues -- 0.80188 0.80928 0.81344 0.81813 0.81908 Alpha virt. eigenvalues -- 0.82603 0.82846 0.84156 0.84669 0.85056 Alpha virt. eigenvalues -- 0.85765 0.86548 0.87392 0.87554 0.88152 Alpha virt. eigenvalues -- 0.88808 0.89644 0.90221 0.90319 0.91111 Alpha virt. eigenvalues -- 0.91303 0.92533 0.93060 0.93780 0.93993 Alpha virt. eigenvalues -- 0.94334 0.95613 0.95778 0.96407 0.97617 Alpha virt. eigenvalues -- 0.98238 0.98330 0.98546 0.99901 1.00464 Alpha virt. eigenvalues -- 1.00636 1.01360 1.01812 1.02837 1.03667 Alpha virt. eigenvalues -- 1.03957 1.04307 1.05033 1.06417 1.07281 Alpha virt. eigenvalues -- 1.07421 1.07633 1.08200 1.09163 1.09827 Alpha virt. eigenvalues -- 1.10340 1.10959 1.12275 1.12578 1.13608 Alpha virt. eigenvalues -- 1.14171 1.14425 1.15300 1.16836 1.16930 Alpha virt. eigenvalues -- 1.18134 1.18494 1.19179 1.20194 1.20623 Alpha virt. eigenvalues -- 1.22009 1.22799 1.23275 1.24151 1.24167 Alpha virt. eigenvalues -- 1.25756 1.26800 1.27141 1.27959 1.28705 Alpha virt. eigenvalues -- 1.29538 1.30800 1.31284 1.32261 1.33332 Alpha virt. eigenvalues -- 1.34290 1.35767 1.36022 1.37072 1.37766 Alpha virt. eigenvalues -- 1.38208 1.38873 1.39518 1.40692 1.41487 Alpha virt. eigenvalues -- 1.42211 1.42505 1.43622 1.44726 1.45349 Alpha virt. eigenvalues -- 1.45897 1.46280 1.47841 1.48187 1.48565 Alpha virt. eigenvalues -- 1.50938 1.51619 1.51889 1.52534 1.53708 Alpha virt. eigenvalues -- 1.54328 1.54421 1.55842 1.56044 1.57033 Alpha virt. eigenvalues -- 1.57287 1.57398 1.58870 1.59412 1.59894 Alpha virt. eigenvalues -- 1.61224 1.61340 1.61824 1.62398 1.63986 Alpha virt. eigenvalues -- 1.64385 1.65132 1.65388 1.65950 1.66562 Alpha virt. eigenvalues -- 1.67092 1.69096 1.69416 1.70313 1.70581 Alpha virt. eigenvalues -- 1.71498 1.72818 1.72978 1.73599 1.74239 Alpha virt. eigenvalues -- 1.74779 1.76453 1.77527 1.78259 1.79109 Alpha virt. eigenvalues -- 1.79197 1.81195 1.81958 1.82259 1.83091 Alpha virt. eigenvalues -- 1.84407 1.85031 1.86807 1.87169 1.88513 Alpha virt. eigenvalues -- 1.88714 1.90580 1.91744 1.92280 1.93291 Alpha virt. eigenvalues -- 1.93864 1.96390 1.97024 1.97642 1.99072 Alpha virt. eigenvalues -- 2.00134 2.02031 2.03348 2.03662 2.04330 Alpha virt. eigenvalues -- 2.06165 2.06953 2.07447 2.07976 2.08399 Alpha virt. eigenvalues -- 2.09415 2.10067 2.12248 2.12828 2.13341 Alpha virt. eigenvalues -- 2.13634 2.15355 2.15696 2.16336 2.17775 Alpha virt. eigenvalues -- 2.18705 2.18815 2.20797 2.21240 2.22155 Alpha virt. eigenvalues -- 2.23186 2.24745 2.25751 2.26414 2.28807 Alpha virt. eigenvalues -- 2.29422 2.31909 2.32797 2.33000 2.34316 Alpha virt. eigenvalues -- 2.35694 2.35909 2.38579 2.39831 2.40184 Alpha virt. eigenvalues -- 2.42492 2.43180 2.44117 2.46123 2.46568 Alpha virt. eigenvalues -- 2.47645 2.48007 2.49431 2.51683 2.54049 Alpha virt. eigenvalues -- 2.55040 2.55569 2.57801 2.59336 2.62832 Alpha virt. eigenvalues -- 2.63993 2.65702 2.67024 2.68350 2.71488 Alpha virt. eigenvalues -- 2.71695 2.74277 2.75439 2.76114 2.77158 Alpha virt. eigenvalues -- 2.79157 2.82196 2.83793 2.85549 2.87644 Alpha virt. eigenvalues -- 2.89716 2.90630 2.91736 2.94271 2.95079 Alpha virt. eigenvalues -- 2.97513 2.97982 3.01519 3.02930 3.06032 Alpha virt. eigenvalues -- 3.10384 3.12596 3.14467 3.16077 3.17832 Alpha virt. eigenvalues -- 3.21030 3.21065 3.23975 3.26274 3.26852 Alpha virt. eigenvalues -- 3.28495 3.29346 3.29672 3.32757 3.33356 Alpha virt. eigenvalues -- 3.34250 3.34850 3.36391 3.39962 3.42833 Alpha virt. eigenvalues -- 3.42958 3.44134 3.45792 3.46185 3.47159 Alpha virt. eigenvalues -- 3.49008 3.49919 3.51135 3.52033 3.52616 Alpha virt. eigenvalues -- 3.54163 3.55963 3.56722 3.58143 3.58579 Alpha virt. eigenvalues -- 3.60285 3.62866 3.63292 3.65086 3.66331 Alpha virt. eigenvalues -- 3.67583 3.67682 3.68858 3.71071 3.71957 Alpha virt. eigenvalues -- 3.73145 3.74070 3.75488 3.75953 3.77396 Alpha virt. eigenvalues -- 3.77941 3.81741 3.82247 3.83061 3.85283 Alpha virt. eigenvalues -- 3.86699 3.88142 3.91011 3.91605 3.93211 Alpha virt. eigenvalues -- 3.93673 3.95184 3.95389 3.97023 3.99411 Alpha virt. eigenvalues -- 4.00019 4.01683 4.02790 4.03805 4.04906 Alpha virt. eigenvalues -- 4.06350 4.07070 4.08165 4.09788 4.10539 Alpha virt. eigenvalues -- 4.10863 4.11851 4.13221 4.14560 4.15581 Alpha virt. eigenvalues -- 4.16635 4.19320 4.21220 4.23013 4.24839 Alpha virt. eigenvalues -- 4.25552 4.27996 4.28789 4.31242 4.32428 Alpha virt. eigenvalues -- 4.34573 4.36466 4.37031 4.38772 4.39020 Alpha virt. eigenvalues -- 4.40201 4.42169 4.44905 4.46492 4.47484 Alpha virt. eigenvalues -- 4.50488 4.51429 4.52031 4.53553 4.55615 Alpha virt. eigenvalues -- 4.56359 4.57939 4.60016 4.60777 4.61943 Alpha virt. eigenvalues -- 4.62238 4.64198 4.65835 4.66544 4.67245 Alpha virt. eigenvalues -- 4.68602 4.70643 4.74032 4.75273 4.77266 Alpha virt. eigenvalues -- 4.77967 4.79982 4.81902 4.84094 4.85199 Alpha virt. eigenvalues -- 4.86548 4.88808 4.90404 4.91935 4.93903 Alpha virt. eigenvalues -- 4.96243 4.98032 4.98809 5.00112 5.02437 Alpha virt. eigenvalues -- 5.03697 5.05760 5.06095 5.08205 5.10613 Alpha virt. eigenvalues -- 5.11484 5.12291 5.14269 5.15442 5.16486 Alpha virt. eigenvalues -- 5.17127 5.18610 5.21094 5.21710 5.23821 Alpha virt. eigenvalues -- 5.26444 5.27514 5.28152 5.30543 5.32561 Alpha virt. eigenvalues -- 5.36256 5.37000 5.40350 5.41841 5.44704 Alpha virt. eigenvalues -- 5.46384 5.49255 5.52086 5.52555 5.55950 Alpha virt. eigenvalues -- 5.59060 5.62288 5.63646 5.64422 5.65430 Alpha virt. eigenvalues -- 5.73214 5.78164 5.80964 5.84350 5.84829 Alpha virt. eigenvalues -- 5.86580 5.90535 5.92252 5.93024 5.94674 Alpha virt. eigenvalues -- 5.95654 5.97560 6.01861 6.03869 6.07858 Alpha virt. eigenvalues -- 6.16138 6.19664 6.21652 6.24229 6.26241 Alpha virt. eigenvalues -- 6.28208 6.30990 6.33299 6.38141 6.41553 Alpha virt. eigenvalues -- 6.43076 6.44474 6.47598 6.49101 6.55420 Alpha virt. eigenvalues -- 6.55856 6.56775 6.58186 6.59176 6.62092 Alpha virt. eigenvalues -- 6.65520 6.66493 6.68495 6.70912 6.74818 Alpha virt. eigenvalues -- 6.75625 6.77940 6.80274 6.82614 6.87184 Alpha virt. eigenvalues -- 6.88444 6.92648 6.93486 6.96925 7.00083 Alpha virt. eigenvalues -- 7.00895 7.05869 7.10240 7.11765 7.14420 Alpha virt. eigenvalues -- 7.16713 7.21129 7.23959 7.25920 7.32275 Alpha virt. eigenvalues -- 7.35623 7.44274 7.45490 7.51872 7.69593 Alpha virt. eigenvalues -- 7.79315 7.85696 7.91653 8.10012 8.29148 Alpha virt. eigenvalues -- 8.31550 13.19940 14.57390 14.74152 15.48578 Alpha virt. eigenvalues -- 17.11740 17.40017 17.76107 18.16481 18.64005 Beta occ. eigenvalues -- -19.35835 -19.32471 -19.32189 -19.30348 -10.36153 Beta occ. eigenvalues -- -10.36151 -10.30953 -10.29109 -10.28428 -1.25892 Beta occ. eigenvalues -- -1.23043 -1.03311 -0.96010 -0.87966 -0.84282 Beta occ. eigenvalues -- -0.80210 -0.70640 -0.69074 -0.63869 -0.60043 Beta occ. eigenvalues -- -0.58603 -0.56915 -0.54974 -0.54819 -0.52167 Beta occ. eigenvalues -- -0.50263 -0.49370 -0.48021 -0.46919 -0.46735 Beta occ. eigenvalues -- -0.44997 -0.43273 -0.42622 -0.41265 -0.36155 Beta occ. eigenvalues -- -0.34658 Beta virt. eigenvalues -- -0.03066 0.02580 0.03567 0.03743 0.04141 Beta virt. eigenvalues -- 0.05304 0.05679 0.05735 0.06325 0.07426 Beta virt. eigenvalues -- 0.07529 0.08135 0.08332 0.10125 0.10797 Beta virt. eigenvalues -- 0.11180 0.11558 0.11716 0.12271 0.13056 Beta virt. eigenvalues -- 0.13257 0.13879 0.13914 0.14461 0.14840 Beta virt. eigenvalues -- 0.15321 0.15395 0.15937 0.16499 0.16705 Beta virt. eigenvalues -- 0.16937 0.18044 0.18740 0.18935 0.19318 Beta virt. eigenvalues -- 0.20121 0.20691 0.21717 0.22185 0.22517 Beta virt. eigenvalues -- 0.23355 0.23647 0.24111 0.24656 0.24907 Beta virt. eigenvalues -- 0.25594 0.25650 0.26176 0.26547 0.26752 Beta virt. eigenvalues -- 0.27227 0.28494 0.28624 0.29147 0.29916 Beta virt. eigenvalues -- 0.30660 0.31324 0.31711 0.31863 0.32600 Beta virt. eigenvalues -- 0.33414 0.33861 0.33943 0.34511 0.34985 Beta virt. eigenvalues -- 0.35507 0.35584 0.36472 0.36793 0.37358 Beta virt. eigenvalues -- 0.37712 0.37988 0.38321 0.38509 0.39611 Beta virt. eigenvalues -- 0.40127 0.40343 0.40924 0.41041 0.41632 Beta virt. eigenvalues -- 0.42622 0.42782 0.43304 0.43410 0.43794 Beta virt. eigenvalues -- 0.44456 0.44701 0.45150 0.45894 0.46039 Beta virt. eigenvalues -- 0.46726 0.47341 0.47786 0.48231 0.49097 Beta virt. eigenvalues -- 0.49625 0.50273 0.51054 0.51307 0.51732 Beta virt. eigenvalues -- 0.52409 0.52992 0.53155 0.54374 0.54725 Beta virt. eigenvalues -- 0.55640 0.56352 0.57022 0.57508 0.57931 Beta virt. eigenvalues -- 0.58097 0.59205 0.59324 0.60389 0.60574 Beta virt. eigenvalues -- 0.61300 0.62373 0.62903 0.63406 0.63876 Beta virt. eigenvalues -- 0.64611 0.65815 0.66941 0.67885 0.67919 Beta virt. eigenvalues -- 0.69528 0.70083 0.71030 0.71292 0.72143 Beta virt. eigenvalues -- 0.72838 0.73564 0.74062 0.74287 0.75151 Beta virt. eigenvalues -- 0.75618 0.75932 0.76717 0.78340 0.79271 Beta virt. eigenvalues -- 0.79810 0.80250 0.81000 0.81440 0.81880 Beta virt. eigenvalues -- 0.82072 0.82616 0.83049 0.84343 0.84696 Beta virt. eigenvalues -- 0.85226 0.85878 0.86627 0.87437 0.87564 Beta virt. eigenvalues -- 0.88223 0.88842 0.89788 0.90316 0.90364 Beta virt. eigenvalues -- 0.91160 0.91432 0.92577 0.93104 0.93818 Beta virt. eigenvalues -- 0.94117 0.94383 0.95663 0.95804 0.96458 Beta virt. eigenvalues -- 0.97658 0.98305 0.98362 0.98738 0.99914 Beta virt. eigenvalues -- 1.00512 1.00687 1.01413 1.01842 1.02894 Beta virt. eigenvalues -- 1.03705 1.04088 1.04466 1.05069 1.06525 Beta virt. eigenvalues -- 1.07337 1.07441 1.07732 1.08295 1.09204 Beta virt. eigenvalues -- 1.09907 1.10375 1.11003 1.12312 1.12676 Beta virt. eigenvalues -- 1.13635 1.14192 1.14495 1.15321 1.16856 Beta virt. eigenvalues -- 1.17039 1.18167 1.18536 1.19188 1.20264 Beta virt. eigenvalues -- 1.20647 1.22102 1.22849 1.23321 1.24192 Beta virt. eigenvalues -- 1.24316 1.25862 1.26834 1.27234 1.27981 Beta virt. eigenvalues -- 1.28791 1.29575 1.30850 1.31314 1.32293 Beta virt. eigenvalues -- 1.33366 1.34307 1.35932 1.36180 1.37093 Beta virt. eigenvalues -- 1.37833 1.38276 1.38927 1.39646 1.40727 Beta virt. eigenvalues -- 1.41622 1.42340 1.42772 1.43629 1.44816 Beta virt. eigenvalues -- 1.45386 1.46029 1.46320 1.47920 1.48263 Beta virt. eigenvalues -- 1.48816 1.50969 1.51671 1.52000 1.52586 Beta virt. eigenvalues -- 1.53736 1.54388 1.54669 1.55922 1.56083 Beta virt. eigenvalues -- 1.57074 1.57395 1.57459 1.58935 1.59489 Beta virt. eigenvalues -- 1.60001 1.61266 1.61419 1.61867 1.62416 Beta virt. eigenvalues -- 1.64028 1.64478 1.65210 1.65465 1.65991 Beta virt. eigenvalues -- 1.66597 1.67137 1.69207 1.69459 1.70402 Beta virt. eigenvalues -- 1.70626 1.71558 1.72876 1.73102 1.73665 Beta virt. eigenvalues -- 1.74275 1.74845 1.76600 1.77553 1.78343 Beta virt. eigenvalues -- 1.79171 1.79280 1.81272 1.82001 1.82316 Beta virt. eigenvalues -- 1.83198 1.84505 1.85146 1.86835 1.87259 Beta virt. eigenvalues -- 1.88611 1.88825 1.90653 1.91821 1.92334 Beta virt. eigenvalues -- 1.93459 1.94062 1.96522 1.97250 1.97760 Beta virt. eigenvalues -- 1.99192 2.00193 2.02166 2.03454 2.03883 Beta virt. eigenvalues -- 2.04615 2.06320 2.07196 2.07634 2.08208 Beta virt. eigenvalues -- 2.08856 2.10005 2.10369 2.12482 2.13303 Beta virt. eigenvalues -- 2.13785 2.14140 2.15554 2.16301 2.16779 Beta virt. eigenvalues -- 2.17939 2.18888 2.19260 2.21129 2.21783 Beta virt. eigenvalues -- 2.22401 2.23635 2.25473 2.25956 2.26498 Beta virt. eigenvalues -- 2.29293 2.29684 2.32236 2.33085 2.33407 Beta virt. eigenvalues -- 2.34432 2.35974 2.36003 2.38650 2.39940 Beta virt. eigenvalues -- 2.40347 2.42776 2.43422 2.44416 2.46378 Beta virt. eigenvalues -- 2.46645 2.47931 2.48286 2.49622 2.51945 Beta virt. eigenvalues -- 2.54207 2.55145 2.55680 2.58166 2.59554 Beta virt. eigenvalues -- 2.63059 2.64154 2.65943 2.67239 2.68753 Beta virt. eigenvalues -- 2.71588 2.71910 2.74447 2.75672 2.76274 Beta virt. eigenvalues -- 2.77274 2.79361 2.82454 2.83931 2.85835 Beta virt. eigenvalues -- 2.87887 2.89910 2.90915 2.91876 2.94516 Beta virt. eigenvalues -- 2.95216 2.97785 2.98079 3.01905 3.03208 Beta virt. eigenvalues -- 3.06349 3.10810 3.12723 3.14533 3.16157 Beta virt. eigenvalues -- 3.18256 3.21112 3.21871 3.24039 3.26462 Beta virt. eigenvalues -- 3.26896 3.28583 3.29493 3.29949 3.32925 Beta virt. eigenvalues -- 3.33626 3.34379 3.35302 3.36703 3.40042 Beta virt. eigenvalues -- 3.42971 3.43143 3.44171 3.45897 3.46306 Beta virt. eigenvalues -- 3.47185 3.49074 3.50052 3.51184 3.52069 Beta virt. eigenvalues -- 3.52702 3.54189 3.56052 3.56740 3.58179 Beta virt. eigenvalues -- 3.58638 3.60337 3.62913 3.63323 3.65094 Beta virt. eigenvalues -- 3.66408 3.67608 3.67766 3.68890 3.71130 Beta virt. eigenvalues -- 3.72003 3.73183 3.74161 3.75572 3.75978 Beta virt. eigenvalues -- 3.77433 3.78039 3.81778 3.82307 3.83100 Beta virt. eigenvalues -- 3.85301 3.86715 3.88198 3.91089 3.91657 Beta virt. eigenvalues -- 3.93291 3.93726 3.95262 3.95538 3.97130 Beta virt. eigenvalues -- 3.99474 4.00115 4.01763 4.02818 4.03931 Beta virt. eigenvalues -- 4.05060 4.06414 4.07090 4.08251 4.09927 Beta virt. eigenvalues -- 4.10595 4.10911 4.11910 4.13306 4.14662 Beta virt. eigenvalues -- 4.15692 4.16664 4.19504 4.21363 4.23071 Beta virt. eigenvalues -- 4.24925 4.25651 4.28079 4.29053 4.31522 Beta virt. eigenvalues -- 4.32750 4.35068 4.36709 4.38007 4.38866 Beta virt. eigenvalues -- 4.39315 4.41096 4.42299 4.45022 4.46828 Beta virt. eigenvalues -- 4.47531 4.50605 4.51776 4.52690 4.53645 Beta virt. eigenvalues -- 4.56005 4.56984 4.58089 4.60164 4.60905 Beta virt. eigenvalues -- 4.62046 4.62346 4.64409 4.65983 4.66618 Beta virt. eigenvalues -- 4.67418 4.68832 4.70794 4.74265 4.75621 Beta virt. eigenvalues -- 4.77832 4.78080 4.80144 4.82168 4.84453 Beta virt. eigenvalues -- 4.85490 4.86798 4.88902 4.90443 4.91979 Beta virt. eigenvalues -- 4.94071 4.96406 4.98106 4.98841 5.00186 Beta virt. eigenvalues -- 5.02482 5.03773 5.05803 5.06124 5.08258 Beta virt. eigenvalues -- 5.10652 5.11510 5.12363 5.14292 5.15549 Beta virt. eigenvalues -- 5.16514 5.17169 5.18657 5.21145 5.21763 Beta virt. eigenvalues -- 5.23857 5.26454 5.27575 5.28184 5.30605 Beta virt. eigenvalues -- 5.32591 5.36302 5.37049 5.40397 5.41867 Beta virt. eigenvalues -- 5.44717 5.46454 5.49311 5.52109 5.52622 Beta virt. eigenvalues -- 5.56032 5.59121 5.62373 5.63699 5.64544 Beta virt. eigenvalues -- 5.65593 5.74138 5.78232 5.81121 5.84462 Beta virt. eigenvalues -- 5.85163 5.86816 5.90728 5.92332 5.93078 Beta virt. eigenvalues -- 5.94825 5.96362 5.98307 6.02707 6.05182 Beta virt. eigenvalues -- 6.08017 6.16249 6.22502 6.23974 6.26343 Beta virt. eigenvalues -- 6.28063 6.29479 6.31784 6.33431 6.38631 Beta virt. eigenvalues -- 6.41802 6.44311 6.45179 6.48154 6.51396 Beta virt. eigenvalues -- 6.55800 6.56058 6.57278 6.58701 6.60713 Beta virt. eigenvalues -- 6.63905 6.65641 6.66951 6.68920 6.72028 Beta virt. eigenvalues -- 6.75681 6.80022 6.80911 6.82637 6.83419 Beta virt. eigenvalues -- 6.87322 6.89807 6.92835 6.96685 6.98420 Beta virt. eigenvalues -- 7.00642 7.02700 7.06037 7.10509 7.13880 Beta virt. eigenvalues -- 7.17079 7.17311 7.22112 7.24076 7.28615 Beta virt. eigenvalues -- 7.32522 7.37096 7.45195 7.47597 7.51945 Beta virt. eigenvalues -- 7.69597 7.80271 7.85770 7.92888 8.10033 Beta virt. eigenvalues -- 8.30009 8.31671 13.22902 14.57888 14.75047 Beta virt. eigenvalues -- 15.48609 17.11746 17.40020 17.76113 18.16486 Beta virt. eigenvalues -- 18.64007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.367051 0.394222 0.006747 -0.001762 0.013073 -0.000308 2 C 0.394222 6.217058 0.388948 0.447190 -0.223496 -0.153541 3 H 0.006747 0.388948 0.420711 -0.017331 -0.014599 -0.021766 4 H -0.001762 0.447190 -0.017331 0.375543 -0.069816 -0.009182 5 C 0.013073 -0.223496 -0.014599 -0.069816 5.610577 0.435814 6 H -0.000308 -0.153541 -0.021766 -0.009182 0.435814 0.548215 7 C -0.011614 0.066570 -0.016323 0.015465 -0.166425 -0.064838 8 H -0.005587 -0.072315 -0.036256 -0.001324 0.006825 0.033754 9 H -0.007541 0.034098 0.000886 0.004232 -0.063132 -0.022066 10 C 0.005822 -0.044239 0.006659 0.000764 -0.077618 0.011925 11 H 0.001042 0.010685 0.000081 0.000531 0.018239 -0.008341 12 C -0.001608 0.005089 0.000031 0.000051 -0.031626 -0.006148 13 H 0.000039 0.001005 0.000107 0.000062 -0.002387 -0.000390 14 H -0.000238 -0.000475 0.000200 0.000079 -0.004850 0.000476 15 H -0.000196 -0.000975 -0.000196 0.000020 -0.006127 0.000128 16 O -0.002365 0.097284 0.025433 -0.002239 -0.095134 -0.044827 17 O -0.000824 -0.029998 0.003239 -0.009983 -0.040645 0.007036 18 H -0.001128 0.020488 0.000002 0.006934 -0.032649 -0.001152 19 O -0.000038 0.003149 0.000233 0.000115 0.018138 -0.004497 20 O 0.000065 0.000428 0.000017 -0.000026 0.006059 0.000409 7 8 9 10 11 12 1 H -0.011614 -0.005587 -0.007541 0.005822 0.001042 -0.001608 2 C 0.066570 -0.072315 0.034098 -0.044239 0.010685 0.005089 3 H -0.016323 -0.036256 0.000886 0.006659 0.000081 0.000031 4 H 0.015465 -0.001324 0.004232 0.000764 0.000531 0.000051 5 C -0.166425 0.006825 -0.063132 -0.077618 0.018239 -0.031626 6 H -0.064838 0.033754 -0.022066 0.011925 -0.008341 -0.006148 7 C 5.943780 0.263564 0.490222 -0.178696 -0.020575 0.082481 8 H 0.263564 0.683718 -0.022666 -0.060491 0.035691 -0.068178 9 H 0.490222 -0.022666 0.472347 -0.116275 0.004065 0.002542 10 C -0.178696 -0.060491 -0.116275 6.238854 0.265186 -0.160282 11 H -0.020575 0.035691 0.004065 0.265186 0.596251 -0.147900 12 C 0.082481 -0.068178 0.002542 -0.160282 -0.147900 6.100334 13 H -0.001968 0.005034 0.002712 0.055029 0.022822 0.271925 14 H 0.008343 -0.016828 -0.001299 -0.051264 -0.018155 0.426121 15 H -0.006442 -0.006429 -0.001645 -0.045933 -0.043390 0.479590 16 O 0.043154 -0.027149 -0.001260 -0.004400 0.011194 -0.010637 17 O -0.020914 -0.001833 -0.002396 0.007192 -0.003596 -0.002144 18 H 0.005382 0.000050 0.000680 -0.000363 -0.000119 0.001887 19 O -0.030206 -0.019627 0.048688 -0.162201 -0.026303 0.091652 20 O -0.032467 0.002019 -0.003680 -0.125003 0.067350 0.019327 13 14 15 16 17 18 1 H 0.000039 -0.000238 -0.000196 -0.002365 -0.000824 -0.001128 2 C 0.001005 -0.000475 -0.000975 0.097284 -0.029998 0.020488 3 H 0.000107 0.000200 -0.000196 0.025433 0.003239 0.000002 4 H 0.000062 0.000079 0.000020 -0.002239 -0.009983 0.006934 5 C -0.002387 -0.004850 -0.006127 -0.095134 -0.040645 -0.032649 6 H -0.000390 0.000476 0.000128 -0.044827 0.007036 -0.001152 7 C -0.001968 0.008343 -0.006442 0.043154 -0.020914 0.005382 8 H 0.005034 -0.016828 -0.006429 -0.027149 -0.001833 0.000050 9 H 0.002712 -0.001299 -0.001645 -0.001260 -0.002396 0.000680 10 C 0.055029 -0.051264 -0.045933 -0.004400 0.007192 -0.000363 11 H 0.022822 -0.018155 -0.043390 0.011194 -0.003596 -0.000119 12 C 0.271925 0.426121 0.479590 -0.010637 -0.002144 0.001887 13 H 0.345598 -0.015498 -0.028692 -0.000058 -0.003563 0.000676 14 H -0.015498 0.373429 0.022660 0.000888 -0.000252 0.000009 15 H -0.028692 0.022660 0.370898 -0.002713 0.000454 0.000093 16 O -0.000058 0.000888 -0.002713 8.606539 -0.199939 0.058123 17 O -0.003563 -0.000252 0.000454 -0.199939 8.471502 0.168499 18 H 0.000676 0.000009 0.000093 0.058123 0.168499 0.578329 19 O -0.004850 0.019463 0.008678 0.001554 -0.000097 0.000003 20 O -0.002608 0.003438 0.002018 0.000344 -0.000136 0.000010 19 20 1 H -0.000038 0.000065 2 C 0.003149 0.000428 3 H 0.000233 0.000017 4 H 0.000115 -0.000026 5 C 0.018138 0.006059 6 H -0.004497 0.000409 7 C -0.030206 -0.032467 8 H -0.019627 0.002019 9 H 0.048688 -0.003680 10 C -0.162201 -0.125003 11 H -0.026303 0.067350 12 C 0.091652 0.019327 13 H -0.004850 -0.002608 14 H 0.019463 0.003438 15 H 0.008678 0.002018 16 O 0.001554 0.000344 17 O -0.000097 -0.000136 18 H 0.000003 0.000010 19 O 8.533571 -0.233614 20 O -0.233614 8.674047 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004040 0.003674 0.000546 -0.001260 0.000583 0.000718 2 C 0.003674 -0.004562 0.001873 -0.000269 0.005864 0.000589 3 H 0.000546 0.001873 0.000154 -0.000245 -0.001272 0.000394 4 H -0.001260 -0.000269 -0.000245 0.000657 0.000210 -0.001082 5 C 0.000583 0.005864 -0.001272 0.000210 0.001502 -0.003274 6 H 0.000718 0.000589 0.000394 -0.001082 -0.003274 0.003173 7 C -0.003774 0.007207 -0.000012 0.001362 0.003497 0.000504 8 H -0.003828 -0.012626 -0.000887 0.000226 0.000930 0.000811 9 H 0.001682 0.000186 0.000103 -0.000014 0.002323 0.000436 10 C -0.002352 -0.002799 -0.000138 0.000146 -0.011216 -0.001121 11 H -0.000210 -0.002591 -0.000016 -0.000102 -0.006616 -0.000943 12 C 0.000147 0.002321 -0.000178 0.000093 0.004420 -0.000570 13 H 0.000048 0.000041 0.000018 0.000017 -0.001207 0.000169 14 H -0.000002 0.000140 -0.000027 -0.000005 0.000285 -0.000023 15 H -0.000001 0.000273 -0.000003 0.000009 0.001659 -0.000011 16 O -0.000202 0.000996 -0.000219 0.000076 -0.001424 0.000379 17 O -0.000137 -0.000561 -0.000008 0.000074 0.000404 -0.000190 18 H -0.000055 -0.000012 -0.000027 0.000028 -0.000046 -0.000079 19 O 0.000443 0.000763 0.000038 0.000068 0.003653 0.000112 20 O -0.000081 -0.000440 -0.000008 -0.000041 -0.001822 0.000238 7 8 9 10 11 12 1 H -0.003774 -0.003828 0.001682 -0.002352 -0.000210 0.000147 2 C 0.007207 -0.012626 0.000186 -0.002799 -0.002591 0.002321 3 H -0.000012 -0.000887 0.000103 -0.000138 -0.000016 -0.000178 4 H 0.001362 0.000226 -0.000014 0.000146 -0.000102 0.000093 5 C 0.003497 0.000930 0.002323 -0.011216 -0.006616 0.004420 6 H 0.000504 0.000811 0.000436 -0.001121 -0.000943 -0.000570 7 C 0.032477 -0.004731 0.000966 -0.029670 -0.002768 -0.014159 8 H -0.004731 0.020022 -0.006559 -0.000685 -0.001116 0.007222 9 H 0.000966 -0.006559 0.000720 -0.001271 -0.000862 0.001591 10 C -0.029670 -0.000685 -0.001271 -0.003490 0.005231 0.026876 11 H -0.002768 -0.001116 -0.000862 0.005231 0.016462 0.006913 12 C -0.014159 0.007222 0.001591 0.026876 0.006913 -0.011013 13 H 0.002326 -0.003151 0.000000 -0.007493 -0.006061 0.013218 14 H -0.000117 0.002600 0.000005 0.001229 0.002158 -0.005697 15 H -0.003522 0.001137 0.000074 0.011450 0.003845 -0.009938 16 O -0.000815 0.001693 -0.000012 -0.000672 0.001191 -0.000659 17 O -0.000025 0.000276 -0.000042 0.000088 0.000087 -0.000081 18 H -0.000012 0.000172 -0.000021 0.000014 0.000017 -0.000010 19 O 0.031165 -0.001384 -0.000858 -0.007359 -0.013360 -0.018298 20 O -0.008545 0.000298 0.000114 0.004289 0.004694 0.004537 13 14 15 16 17 18 1 H 0.000048 -0.000002 -0.000001 -0.000202 -0.000137 -0.000055 2 C 0.000041 0.000140 0.000273 0.000996 -0.000561 -0.000012 3 H 0.000018 -0.000027 -0.000003 -0.000219 -0.000008 -0.000027 4 H 0.000017 -0.000005 0.000009 0.000076 0.000074 0.000028 5 C -0.001207 0.000285 0.001659 -0.001424 0.000404 -0.000046 6 H 0.000169 -0.000023 -0.000011 0.000379 -0.000190 -0.000079 7 C 0.002326 -0.000117 -0.003522 -0.000815 -0.000025 -0.000012 8 H -0.003151 0.002600 0.001137 0.001693 0.000276 0.000172 9 H 0.000000 0.000005 0.000074 -0.000012 -0.000042 -0.000021 10 C -0.007493 0.001229 0.011450 -0.000672 0.000088 0.000014 11 H -0.006061 0.002158 0.003845 0.001191 0.000087 0.000017 12 C 0.013218 -0.005697 -0.009938 -0.000659 -0.000081 -0.000010 13 H -0.006399 0.001465 0.005892 -0.000265 0.000020 -0.000038 14 H 0.001465 0.000375 -0.002191 0.000052 -0.000002 0.000003 15 H 0.005892 -0.002191 -0.008339 -0.000061 -0.000026 0.000004 16 O -0.000265 0.000052 -0.000061 0.000116 -0.000123 -0.000121 17 O 0.000020 -0.000002 -0.000026 -0.000123 0.000140 0.000113 18 H -0.000038 0.000003 0.000004 -0.000121 0.000113 0.000081 19 O 0.000151 0.002683 -0.006074 -0.000067 -0.000012 -0.000007 20 O 0.001591 -0.002900 0.002835 0.000081 0.000008 0.000001 19 20 1 H 0.000443 -0.000081 2 C 0.000763 -0.000440 3 H 0.000038 -0.000008 4 H 0.000068 -0.000041 5 C 0.003653 -0.001822 6 H 0.000112 0.000238 7 C 0.031165 -0.008545 8 H -0.001384 0.000298 9 H -0.000858 0.000114 10 C -0.007359 0.004289 11 H -0.013360 0.004694 12 C -0.018298 0.004537 13 H 0.000151 0.001591 14 H 0.002683 -0.002900 15 H -0.006074 0.002835 16 O -0.000067 0.000081 17 O -0.000012 0.000008 18 H -0.000007 0.000001 19 O 0.451927 -0.157444 20 O -0.157444 0.866264 Mulliken charges and spin densities: 1 2 1 H 0.245147 -0.000020 2 C -1.161173 0.000069 3 H 0.253177 0.000085 4 H 0.260677 -0.000051 5 C 0.719777 -0.001546 6 H 0.299299 0.000230 7 C -0.368491 0.011356 8 H 0.308027 0.000420 9 H 0.181487 -0.001437 10 C 0.435336 -0.018945 11 H 0.235243 0.005955 12 C -1.052506 0.006737 13 H 0.355006 0.000342 14 H 0.253751 0.000031 15 H 0.258199 -0.002988 16 O -0.453790 -0.000055 17 O -0.341601 0.000002 18 H 0.194245 0.000006 19 O -0.243812 0.286140 20 O -0.377997 0.713669 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.402173 0.000084 5 C 1.019076 -0.001316 7 C 0.121023 0.010340 10 C 0.670579 -0.012991 12 C -0.185550 0.004121 16 O -0.453790 -0.000055 17 O -0.147356 0.000008 19 O -0.243812 0.286140 20 O -0.377997 0.713669 Electronic spatial extent (au): = 1675.2551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6443 Y= 0.4453 Z= 1.1856 Tot= 3.8581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5913 YY= -53.7329 ZZ= -54.6313 XY= -2.5445 XZ= -0.7014 YZ= -1.7891 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2728 YY= 2.5856 ZZ= 1.6872 XY= -2.5445 XZ= -0.7014 YZ= -1.7891 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -73.8928 YYY= -3.5601 ZZZ= -2.3066 XYY= -2.9654 XXY= -18.9523 XXZ= 15.2234 XZZ= 3.0751 YZZ= 0.2113 YYZ= 0.2551 XYZ= 3.8254 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1484.2099 YYYY= -414.6696 ZZZZ= -147.2949 XXXY= 55.2030 XXXZ= -4.9473 YYYX= 29.0725 YYYZ= -5.2295 ZZZX= -4.2765 ZZZY= 1.4793 XXYY= -298.2903 XXZZ= -281.0139 YYZZ= -99.5472 XXYZ= -14.1119 YYXZ= -7.2603 ZZXY= 5.2379 N-N= 4.849553757413D+02 E-N=-2.136658725138D+03 KE= 4.946858521203D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00265 -0.00095 -0.00089 2 C(13) 0.00002 0.02723 0.00972 0.00908 3 H(1) 0.00000 -0.00737 -0.00263 -0.00246 4 H(1) -0.00002 -0.08124 -0.02899 -0.02710 5 C(13) -0.00047 -0.52464 -0.18720 -0.17500 6 H(1) 0.00008 0.34758 0.12402 0.11594 7 C(13) 0.00035 0.39366 0.14047 0.13131 8 H(1) 0.00000 -0.01214 -0.00433 -0.00405 9 H(1) -0.00018 -0.80763 -0.28818 -0.26940 10 C(13) -0.00972 -10.92282 -3.89754 -3.64346 11 H(1) 0.00301 13.46977 4.80635 4.49303 12 C(13) 0.00415 4.66152 1.66335 1.55492 13 H(1) -0.00022 -0.99165 -0.35384 -0.33078 14 H(1) -0.00020 -0.90392 -0.32254 -0.30152 15 H(1) -0.00024 -1.06469 -0.37991 -0.35514 16 O(17) 0.00003 -0.02013 -0.00718 -0.00672 17 O(17) -0.00002 0.01096 0.00391 0.00366 18 H(1) 0.00000 -0.00126 -0.00045 -0.00042 19 O(17) 0.03998 -24.23287 -8.64689 -8.08322 20 O(17) 0.03813 -23.11635 -8.24849 -7.71078 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001322 -0.000476 -0.000846 2 Atom 0.001580 -0.000761 -0.000819 3 Atom 0.001211 -0.000644 -0.000568 4 Atom 0.001064 -0.000521 -0.000543 5 Atom 0.002671 -0.001306 -0.001365 6 Atom 0.003237 -0.001732 -0.001505 7 Atom 0.009725 -0.005886 -0.003839 8 Atom 0.003965 -0.003279 -0.000685 9 Atom 0.007257 -0.002096 -0.005160 10 Atom 0.012035 -0.001948 -0.010087 11 Atom 0.012449 -0.005212 -0.007237 12 Atom -0.007222 0.018379 -0.011157 13 Atom 0.002089 0.001039 -0.003129 14 Atom -0.002296 -0.000636 0.002932 15 Atom -0.002958 0.009126 -0.006168 16 Atom 0.002017 -0.000868 -0.001149 17 Atom 0.001226 -0.000621 -0.000605 18 Atom 0.000843 -0.000378 -0.000465 19 Atom -0.596216 -0.189889 0.786105 20 Atom -1.172884 -0.299398 1.472281 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000944 -0.000089 0.000035 2 Atom -0.000495 -0.000242 0.000054 3 Atom -0.000433 -0.000584 0.000118 4 Atom -0.000240 -0.000039 0.000000 5 Atom -0.000312 -0.000800 -0.000054 6 Atom -0.000124 0.001097 -0.000001 7 Atom -0.000337 -0.004282 -0.000324 8 Atom -0.000697 -0.004383 0.000346 9 Atom -0.006902 -0.002451 0.001033 10 Atom 0.007439 -0.003136 -0.001145 11 Atom 0.008433 0.007399 0.004259 12 Atom 0.001380 -0.002538 -0.010866 13 Atom 0.004218 -0.001257 -0.001389 14 Atom 0.003438 -0.004137 -0.005519 15 Atom 0.006822 -0.003655 -0.005024 16 Atom 0.000967 -0.000289 -0.000204 17 Atom 0.000470 0.000149 -0.000003 18 Atom 0.000360 -0.000083 -0.000023 19 Atom -0.305621 0.578021 -1.012030 20 Atom -0.639741 1.037794 -1.899766 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0009 -0.470 -0.168 -0.157 0.3954 0.9138 0.0930 1 H(1) Bbb -0.0008 -0.453 -0.162 -0.151 -0.0026 -0.1001 0.9950 Bcc 0.0017 0.923 0.329 0.308 0.9185 -0.3936 -0.0372 Baa -0.0009 -0.116 -0.041 -0.039 0.1683 0.9533 -0.2508 2 C(13) Bbb -0.0008 -0.113 -0.040 -0.038 0.1428 0.2282 0.9631 Bcc 0.0017 0.229 0.082 0.076 0.9753 -0.1979 -0.0977 Baa -0.0008 -0.401 -0.143 -0.134 0.3461 0.6232 0.7013 3 H(1) Bbb -0.0007 -0.389 -0.139 -0.130 -0.0291 0.7542 -0.6560 Bcc 0.0015 0.790 0.282 0.264 0.9377 -0.2067 -0.2792 Baa -0.0006 -0.298 -0.106 -0.099 0.1449 0.9219 0.3592 4 H(1) Bbb -0.0005 -0.289 -0.103 -0.096 -0.0311 -0.3586 0.9330 Bcc 0.0011 0.587 0.209 0.196 0.9890 -0.1464 -0.0233 Baa -0.0016 -0.211 -0.075 -0.070 0.1981 0.4177 0.8867 5 C(13) Bbb -0.0013 -0.171 -0.061 -0.057 -0.0142 0.9058 -0.4235 Bcc 0.0028 0.382 0.136 0.127 0.9801 -0.0713 -0.1854 Baa -0.0018 -0.943 -0.336 -0.314 -0.1827 -0.6194 0.7635 6 H(1) Bbb -0.0017 -0.915 -0.326 -0.305 -0.1154 0.7847 0.6090 Bcc 0.0035 1.858 0.663 0.620 0.9764 -0.0232 0.2149 Baa -0.0061 -0.813 -0.290 -0.271 0.1184 0.9239 0.3638 7 C(13) Bbb -0.0049 -0.659 -0.235 -0.220 0.2513 -0.3824 0.8892 Bcc 0.0110 1.472 0.525 0.491 0.9606 -0.0139 -0.2775 Baa -0.0034 -1.811 -0.646 -0.604 0.3878 0.7532 0.5313 8 H(1) Bbb -0.0033 -1.744 -0.622 -0.582 0.3455 -0.6532 0.6738 Bcc 0.0067 3.555 1.268 1.186 0.8546 -0.0778 -0.5135 Baa -0.0059 -3.158 -1.127 -1.054 0.4629 0.6829 0.5651 9 H(1) Bbb -0.0054 -2.894 -1.033 -0.965 -0.1521 -0.5669 0.8096 Bcc 0.0113 6.052 2.160 2.019 0.8733 -0.4607 -0.1585 Baa -0.0105 -1.412 -0.504 -0.471 0.1318 0.0180 0.9911 10 C(13) Bbb -0.0052 -0.692 -0.247 -0.231 -0.3914 0.9195 0.0353 Bcc 0.0157 2.105 0.751 0.702 0.9107 0.3926 -0.1283 Baa -0.0106 -5.677 -2.026 -1.894 -0.0651 -0.5514 0.8317 11 H(1) Bbb -0.0080 -4.247 -1.516 -1.417 -0.4763 0.7496 0.4596 Bcc 0.0186 9.924 3.541 3.310 0.8768 0.3662 0.3115 Baa -0.0152 -2.043 -0.729 -0.681 0.2438 0.2893 0.9257 12 C(13) Bbb -0.0069 -0.923 -0.329 -0.308 0.9672 -0.1432 -0.2100 Bcc 0.0221 2.965 1.058 0.989 0.0718 0.9465 -0.3147 Baa -0.0035 -1.894 -0.676 -0.632 -0.0104 0.2984 0.9544 13 H(1) Bbb -0.0026 -1.407 -0.502 -0.469 -0.6813 0.6965 -0.2252 Bcc 0.0062 3.301 1.178 1.101 0.7319 0.6526 -0.1961 Baa -0.0050 -2.681 -0.957 -0.894 -0.6960 0.7065 0.1281 14 H(1) Bbb -0.0044 -2.341 -0.835 -0.781 0.5845 0.4539 0.6726 Bcc 0.0094 5.021 1.792 1.675 -0.4170 -0.5431 0.7288 Baa -0.0086 -4.578 -1.634 -1.527 0.4973 0.0541 0.8659 15 H(1) Bbb -0.0055 -2.910 -1.038 -0.971 0.7648 -0.4985 -0.4081 Bcc 0.0140 7.488 2.672 2.498 0.4096 0.8652 -0.2893 Baa -0.0013 0.093 0.033 0.031 -0.1313 0.6669 0.7335 16 O(17) Bbb -0.0011 0.077 0.027 0.026 -0.2786 0.6853 -0.6729 Bcc 0.0023 -0.170 -0.061 -0.057 0.9514 0.2926 -0.0958 Baa -0.0007 0.054 0.019 0.018 -0.2429 0.9298 0.2767 17 O(17) Bbb -0.0006 0.044 0.016 0.015 -0.0042 -0.2862 0.9582 Bcc 0.0013 -0.098 -0.035 -0.033 0.9701 0.2315 0.0734 Baa -0.0005 -0.254 -0.091 -0.085 -0.2603 0.9644 0.0458 18 H(1) Bbb -0.0005 -0.251 -0.090 -0.084 0.0707 -0.0283 0.9971 Bcc 0.0009 0.505 0.180 0.169 0.9629 0.2628 -0.0608 Baa -0.8572 62.024 22.132 20.689 -0.5403 0.6183 0.5708 19 O(17) Bbb -0.7569 54.770 19.543 18.269 0.7925 0.6020 0.0980 Bcc 1.6141 -116.794 -41.675 -38.958 0.2831 -0.5053 0.8152 Baa -1.5370 111.216 39.685 37.098 0.8107 -0.3267 -0.4858 20 O(17) Bbb -1.4987 108.443 38.695 36.173 0.5151 0.7924 0.3268 Bcc 3.0357 -219.659 -78.380 -73.270 0.2782 -0.5152 0.8107 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000493153 -0.003938426 0.001174477 2 6 0.000682512 -0.000429751 -0.000065617 3 1 0.000777222 -0.000545321 -0.003855666 4 1 0.003624251 0.000374517 0.001319792 5 6 -0.000344810 -0.004782321 0.002332436 6 1 -0.000095373 0.000401432 0.003339726 7 6 -0.000839210 -0.000281880 -0.000929205 8 1 0.000047082 -0.000323956 -0.003557452 9 1 -0.000969575 -0.003819328 0.000588979 10 6 0.005155515 0.002980631 0.000894476 11 1 -0.000349814 0.000423115 0.003185288 12 6 -0.000498367 0.001065090 -0.000380035 13 1 0.002863904 0.002434586 0.000049268 14 1 -0.000775921 -0.000190796 -0.003872218 15 1 -0.002995730 0.002278272 0.000995649 16 8 -0.010797406 0.002950419 -0.011160604 17 8 0.005643733 0.002783686 0.017398707 18 1 0.008052967 0.003160473 -0.007980055 19 8 0.008291583 -0.011762766 -0.009896936 20 8 -0.016979409 0.007222326 0.010418989 ------------------------------------------------------------------- Cartesian Forces: Max 0.017398707 RMS 0.005317477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021130775 RMS 0.003898483 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00320 0.00329 0.00415 0.00493 0.00515 Eigenvalues --- 0.00563 0.01166 0.03312 0.03706 0.04192 Eigenvalues --- 0.04801 0.04845 0.04925 0.05595 0.05680 Eigenvalues --- 0.05725 0.05835 0.07533 0.08068 0.08623 Eigenvalues --- 0.12433 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16551 0.17006 Eigenvalues --- 0.19176 0.19661 0.21967 0.25000 0.25000 Eigenvalues --- 0.29081 0.29147 0.29744 0.30303 0.33812 Eigenvalues --- 0.33960 0.33966 0.34008 0.34052 0.34086 Eigenvalues --- 0.34089 0.34216 0.34343 0.34353 0.34409 Eigenvalues --- 0.37094 0.39618 0.52546 0.61674 RFO step: Lambda=-3.67375434D-03 EMin= 3.19644277D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03502309 RMS(Int)= 0.00135105 Iteration 2 RMS(Cart)= 0.00126539 RMS(Int)= 0.00000707 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07180 -0.00409 0.00000 -0.01188 -0.01188 2.05993 R2 2.07242 -0.00392 0.00000 -0.01139 -0.01139 2.06103 R3 2.06756 -0.00384 0.00000 -0.01105 -0.01105 2.05650 R4 2.88476 -0.00660 0.00000 -0.02191 -0.02191 2.86285 R5 2.07648 -0.00334 0.00000 -0.00977 -0.00977 2.06671 R6 2.89835 -0.00734 0.00000 -0.02494 -0.02494 2.87341 R7 2.72076 -0.00946 0.00000 -0.02365 -0.02365 2.69711 R8 2.07397 -0.00353 0.00000 -0.01029 -0.01029 2.06369 R9 2.07317 -0.00397 0.00000 -0.01155 -0.01155 2.06162 R10 2.89698 -0.00699 0.00000 -0.02369 -0.02369 2.87329 R11 2.06968 -0.00315 0.00000 -0.00911 -0.00911 2.06056 R12 2.87364 -0.00657 0.00000 -0.02141 -0.02141 2.85223 R13 2.80688 -0.00969 0.00000 -0.02823 -0.02823 2.77865 R14 2.06645 -0.00373 0.00000 -0.01073 -0.01073 2.05571 R15 2.07185 -0.00390 0.00000 -0.01133 -0.01133 2.06053 R16 2.06739 -0.00386 0.00000 -0.01112 -0.01112 2.05627 R17 2.75705 -0.01762 0.00000 -0.04704 -0.04704 2.71001 R18 1.84080 -0.01175 0.00000 -0.02220 -0.02220 1.81860 R19 2.49640 -0.02113 0.00000 -0.03406 -0.03406 2.46234 A1 1.89214 0.00060 0.00000 0.00309 0.00308 1.89522 A2 1.88212 0.00064 0.00000 0.00462 0.00462 1.88674 A3 1.92646 -0.00061 0.00000 -0.00366 -0.00366 1.92280 A4 1.89993 0.00060 0.00000 0.00353 0.00353 1.90345 A5 1.93369 -0.00069 0.00000 -0.00456 -0.00457 1.92913 A6 1.92826 -0.00047 0.00000 -0.00259 -0.00260 1.92566 A7 1.92160 0.00029 0.00000 0.00168 0.00168 1.92328 A8 1.96469 -0.00063 0.00000 -0.00530 -0.00530 1.95939 A9 1.95262 -0.00042 0.00000 -0.00425 -0.00425 1.94837 A10 1.91191 0.00005 0.00000 0.00088 0.00088 1.91279 A11 1.87314 0.00023 0.00000 0.00639 0.00639 1.87953 A12 1.83600 0.00051 0.00000 0.00113 0.00111 1.83711 A13 1.91373 0.00029 0.00000 -0.00110 -0.00112 1.91261 A14 1.86430 0.00051 0.00000 0.00283 0.00283 1.86713 A15 2.00031 -0.00153 0.00000 -0.00841 -0.00842 1.99189 A16 1.86502 0.00000 0.00000 0.00547 0.00547 1.87048 A17 1.92685 0.00049 0.00000 0.00073 0.00070 1.92755 A18 1.88762 0.00032 0.00000 0.00158 0.00158 1.88920 A19 1.93603 0.00012 0.00000 -0.00131 -0.00134 1.93470 A20 2.02362 -0.00099 0.00000 -0.00707 -0.00709 2.01653 A21 1.81920 0.00049 0.00000 0.00254 0.00254 1.82174 A22 1.93715 0.00029 0.00000 -0.00007 -0.00010 1.93706 A23 1.83247 0.00015 0.00000 0.00725 0.00724 1.83971 A24 1.90138 0.00006 0.00000 0.00041 0.00041 1.90179 A25 1.90955 -0.00041 0.00000 -0.00264 -0.00264 1.90690 A26 1.92979 -0.00071 0.00000 -0.00445 -0.00445 1.92533 A27 1.92298 -0.00045 0.00000 -0.00253 -0.00254 1.92045 A28 1.89616 0.00051 0.00000 0.00268 0.00267 1.89883 A29 1.90436 0.00046 0.00000 0.00301 0.00300 1.90736 A30 1.90061 0.00064 0.00000 0.00413 0.00413 1.90473 A31 1.87549 -0.00254 0.00000 -0.01002 -0.01002 1.86548 A32 1.75149 -0.00091 0.00000 -0.00557 -0.00557 1.74592 A33 1.95763 -0.00393 0.00000 -0.01547 -0.01547 1.94216 D1 -1.02545 0.00005 0.00000 0.00078 0.00078 -1.02467 D2 1.11325 -0.00010 0.00000 -0.00057 -0.00057 1.11267 D3 -3.10674 -0.00016 0.00000 -0.00563 -0.00562 -3.11236 D4 -3.12152 0.00014 0.00000 0.00227 0.00226 -3.11926 D5 -0.98283 -0.00001 0.00000 0.00092 0.00091 -0.98192 D6 1.08038 -0.00007 0.00000 -0.00414 -0.00414 1.07624 D7 1.05464 0.00016 0.00000 0.00255 0.00255 1.05720 D8 -3.08985 0.00000 0.00000 0.00121 0.00120 -3.08865 D9 -1.02664 -0.00006 0.00000 -0.00386 -0.00385 -1.03049 D10 1.05526 0.00008 0.00000 0.00661 0.00661 1.06187 D11 -0.95957 -0.00034 0.00000 -0.00079 -0.00080 -0.96037 D12 -3.04984 -0.00018 0.00000 0.00037 0.00038 -3.04946 D13 -3.08379 0.00006 0.00000 0.00575 0.00574 -3.07805 D14 1.18456 -0.00036 0.00000 -0.00166 -0.00166 1.18290 D15 -0.90570 -0.00019 0.00000 -0.00049 -0.00049 -0.90619 D16 -1.07533 0.00063 0.00000 0.01416 0.01415 -1.06118 D17 -3.09016 0.00020 0.00000 0.00675 0.00675 -3.08341 D18 1.10276 0.00037 0.00000 0.00792 0.00792 1.11068 D19 1.24391 0.00025 0.00000 -0.00029 -0.00030 1.24361 D20 -0.86574 -0.00001 0.00000 -0.00399 -0.00398 -0.86972 D21 -2.90088 -0.00043 0.00000 -0.00849 -0.00850 -2.90938 D22 0.64748 -0.00014 0.00000 0.00183 0.00183 0.64932 D23 -1.58259 0.00020 0.00000 0.00922 0.00921 -1.57338 D24 2.61102 0.00034 0.00000 0.01095 0.01095 2.62197 D25 2.81864 -0.00052 0.00000 -0.00547 -0.00547 2.81317 D26 0.58856 -0.00018 0.00000 0.00192 0.00191 0.59047 D27 -1.50101 -0.00004 0.00000 0.00365 0.00365 -1.49736 D28 -1.42974 -0.00005 0.00000 0.00242 0.00243 -1.42731 D29 2.62337 0.00028 0.00000 0.00981 0.00981 2.63318 D30 0.53380 0.00043 0.00000 0.01154 0.01154 0.54534 D31 1.11704 -0.00018 0.00000 -0.00267 -0.00267 1.11437 D32 -0.97068 -0.00011 0.00000 -0.00156 -0.00156 -0.97223 D33 -3.07253 -0.00015 0.00000 -0.00219 -0.00219 -3.07472 D34 -1.11248 0.00023 0.00000 0.00534 0.00534 -1.10714 D35 3.08298 0.00030 0.00000 0.00645 0.00645 3.08944 D36 0.98113 0.00026 0.00000 0.00582 0.00582 0.98695 D37 -3.12182 -0.00014 0.00000 -0.00361 -0.00361 -3.12543 D38 1.07365 -0.00007 0.00000 -0.00250 -0.00250 1.07116 D39 -1.02820 -0.00011 0.00000 -0.00313 -0.00313 -1.03133 D40 -2.88947 -0.00057 0.00000 -0.01938 -0.01939 -2.90886 D41 -0.85258 -0.00016 0.00000 -0.01673 -0.01672 -0.86930 D42 1.22341 0.00028 0.00000 -0.01270 -0.01269 1.21072 D43 -2.14831 0.00106 0.00000 0.11985 0.11985 -2.02846 Item Value Threshold Converged? Maximum Force 0.021131 0.000450 NO RMS Force 0.003898 0.000300 NO Maximum Displacement 0.221154 0.001800 NO RMS Displacement 0.035001 0.001200 NO Predicted change in Energy=-1.884083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.029388 2.525420 -0.148139 2 6 0 -2.306191 1.531991 0.205022 3 1 0 -2.389060 1.560077 1.292154 4 1 0 -3.276407 1.280571 -0.218966 5 6 0 -1.265917 0.517024 -0.222488 6 1 0 -1.171113 0.509545 -1.312004 7 6 0 0.092611 0.784894 0.405759 8 1 0 0.010588 0.728231 1.493254 9 1 0 0.362039 1.812181 0.156180 10 6 0 1.199058 -0.131670 -0.091781 11 1 0 1.080674 -0.341071 -1.155320 12 6 0 1.389238 -1.407216 0.692378 13 1 0 0.494152 -2.019184 0.604592 14 1 0 1.559085 -1.182261 1.745700 15 1 0 2.242074 -1.960069 0.303729 16 8 0 -1.617424 -0.802919 0.191315 17 8 0 -2.725217 -1.213167 -0.621743 18 1 0 -3.403846 -1.306437 0.054206 19 8 0 2.420488 0.680251 0.012933 20 8 0 3.409401 0.132451 -0.634994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090066 0.000000 3 H 1.770789 1.090648 0.000000 4 H 1.763441 1.088254 1.774540 0.000000 5 C 2.149901 1.514956 2.154891 2.150602 0.000000 6 H 2.480922 2.152943 3.060826 2.494289 1.093658 7 C 2.799842 2.520457 2.746871 3.462118 1.520542 8 H 3.175778 2.770025 2.547689 3.747147 2.148917 9 H 2.514009 2.683345 2.987062 3.696165 2.114488 10 C 4.181647 3.891353 4.201414 4.694720 2.552252 11 H 4.347835 4.102407 4.652262 4.742429 2.667019 12 C 5.278172 4.746856 4.841497 5.461043 3.404339 13 H 5.252455 4.540090 4.647232 5.077770 3.195974 14 H 5.496423 4.968019 4.828454 5.771260 3.839527 15 H 6.210409 5.735062 5.900493 6.420949 4.326533 16 O 3.370874 2.434419 2.718644 2.694715 1.427249 17 O 3.832168 2.897415 3.386279 2.585492 2.298374 18 H 4.075931 3.047009 3.283171 2.604510 2.823528 19 O 4.819958 4.806647 5.053934 5.733130 3.697519 20 O 5.961858 5.944100 6.274884 6.796417 4.709209 6 7 8 9 10 6 H 0.000000 7 C 2.150239 0.000000 8 H 3.051838 1.092055 0.000000 9 H 2.490578 1.090962 1.756768 0.000000 10 C 2.741863 1.520480 2.159682 2.130878 0.000000 11 H 2.412186 2.163569 3.050153 2.621633 1.090403 12 C 3.774508 2.562955 2.664997 3.421573 1.509335 13 H 3.583422 2.839652 2.927771 3.859778 2.131792 14 H 4.434607 2.795655 2.472155 3.595299 2.147020 15 H 4.512142 3.487896 3.690725 4.217365 2.141810 16 O 2.044926 2.343365 2.586482 3.279979 2.909174 17 O 2.420627 3.603910 3.965711 4.391929 4.104928 18 H 3.185815 4.089312 4.227185 4.890610 4.752696 19 O 3.831996 2.363106 2.828652 2.353508 1.470398 20 O 4.645605 3.536939 4.054173 3.568454 2.291387 11 12 13 14 15 11 H 0.000000 12 C 2.155427 0.000000 13 H 2.501472 1.087837 0.000000 14 H 3.058168 1.090385 1.771059 0.000000 15 H 2.469580 1.088129 1.774611 1.775032 0.000000 16 O 3.050649 3.107451 2.471609 3.556715 4.030801 17 O 3.940820 4.323576 3.538064 4.894996 5.107674 18 H 4.744028 4.836431 4.000665 5.244736 5.689104 19 O 2.050125 2.425415 3.368646 2.685786 2.662270 20 O 2.432680 2.865929 3.829463 3.289352 2.573421 16 17 18 19 20 16 O 0.000000 17 O 1.434075 0.000000 18 H 1.861083 0.962363 0.000000 19 O 4.305386 5.519612 6.153982 0.000000 20 O 5.179447 6.280478 6.997551 1.303013 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.028577 2.529708 -0.154494 2 6 0 -2.305850 1.536678 0.199421 3 1 0 -2.388676 1.565623 1.286535 4 1 0 -3.276198 1.285407 -0.224351 5 6 0 -1.266076 0.520887 -0.227351 6 1 0 -1.171305 0.512542 -1.316863 7 6 0 0.092597 0.788575 0.400658 8 1 0 0.010575 0.732770 1.488198 9 1 0 0.362514 1.815544 0.150299 10 6 0 1.198589 -0.128897 -0.096220 11 1 0 1.080075 -0.339042 -1.159598 12 6 0 1.388173 -1.403944 0.688895 13 1 0 0.492790 -2.015546 0.601593 14 1 0 1.558157 -1.178278 1.742042 15 1 0 2.240732 -1.957501 0.300639 16 8 0 -1.618210 -0.798574 0.187455 17 8 0 -2.726222 -1.208899 -0.625265 18 1 0 -3.404878 -1.301333 0.050772 19 8 0 2.420413 0.682513 0.007850 20 8 0 3.409044 0.133748 -0.639689 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1139235 0.7900698 0.6861805 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 490.3633329904 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 = 490.3516908802 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.14D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r025.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001250 0.000268 -0.000580 Ang= 0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864499143 A.U. after 17 cycles NFock= 17 Conv=0.39D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000333592 -0.000005626 0.000102954 2 6 -0.000520912 0.000665531 -0.000359109 3 1 0.000037445 0.000032831 0.000058590 4 1 -0.000225496 0.000567137 -0.000003088 5 6 0.001738579 -0.001602550 0.003046612 6 1 0.000002888 0.000030448 -0.000191609 7 6 -0.000603828 0.000727202 -0.000807531 8 1 -0.000014813 0.000116445 0.000085141 9 1 0.000118606 0.000004891 0.000204232 10 6 0.002118731 0.003227469 0.001762351 11 1 -0.000156724 0.000065413 -0.000240310 12 6 -0.000208078 -0.001098213 -0.000103619 13 1 0.000341440 -0.000065970 0.000195642 14 1 -0.000021994 -0.000061150 0.000064866 15 1 -0.000070898 -0.000174551 0.000183422 16 8 -0.003758074 0.000983583 -0.006549275 17 8 0.002625299 -0.000756049 0.006241756 18 1 -0.001446029 -0.000635232 -0.002034341 19 8 0.001790405 -0.004892077 -0.003870122 20 8 -0.001412957 0.002870467 0.002213437 ------------------------------------------------------------------- Cartesian Forces: Max 0.006549275 RMS 0.001851856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006595288 RMS 0.001164703 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.84D-03 DEPred=-1.88D-03 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 5.0454D-01 4.8123D-01 Trust test= 9.77D-01 RLast= 1.60D-01 DXMaxT set to 4.81D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00319 0.00330 0.00415 0.00493 0.00525 Eigenvalues --- 0.00564 0.01166 0.03371 0.03744 0.04225 Eigenvalues --- 0.04825 0.04906 0.04987 0.05637 0.05713 Eigenvalues --- 0.05760 0.05866 0.07477 0.07987 0.08533 Eigenvalues --- 0.12363 0.15652 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16166 0.16453 0.16927 Eigenvalues --- 0.19128 0.19535 0.22018 0.23760 0.25070 Eigenvalues --- 0.29113 0.29470 0.30040 0.31129 0.33798 Eigenvalues --- 0.33927 0.33985 0.34028 0.34069 0.34087 Eigenvalues --- 0.34184 0.34293 0.34347 0.34392 0.35471 Eigenvalues --- 0.37184 0.40981 0.52611 0.58893 RFO step: Lambda=-5.63322169D-04 EMin= 3.19424334D-03 Quartic linear search produced a step of -0.01572. Iteration 1 RMS(Cart)= 0.01600531 RMS(Int)= 0.00018290 Iteration 2 RMS(Cart)= 0.00019467 RMS(Int)= 0.00000720 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05993 -0.00012 0.00019 -0.00235 -0.00216 2.05776 R2 2.06103 0.00006 0.00018 -0.00175 -0.00157 2.05945 R3 2.05650 0.00007 0.00017 -0.00166 -0.00148 2.05502 R4 2.86285 0.00150 0.00034 0.00128 0.00162 2.86447 R5 2.06671 0.00019 0.00015 -0.00109 -0.00093 2.06578 R6 2.87341 0.00168 0.00039 0.00147 0.00186 2.87527 R7 2.69711 0.00033 0.00037 -0.00315 -0.00278 2.69433 R8 2.06369 0.00008 0.00016 -0.00150 -0.00134 2.06235 R9 2.06162 -0.00001 0.00018 -0.00198 -0.00180 2.05982 R10 2.87329 0.00174 0.00037 0.00188 0.00226 2.87555 R11 2.06056 0.00024 0.00014 -0.00085 -0.00070 2.05986 R12 2.85223 0.00137 0.00034 0.00083 0.00116 2.85339 R13 2.77865 -0.00092 0.00044 -0.00741 -0.00697 2.77168 R14 2.05571 -0.00026 0.00017 -0.00254 -0.00238 2.05334 R15 2.06053 0.00005 0.00018 -0.00177 -0.00159 2.05894 R16 2.05627 -0.00003 0.00017 -0.00196 -0.00179 2.05448 R17 2.71001 -0.00290 0.00074 -0.01558 -0.01484 2.69517 R18 1.81860 -0.00035 0.00035 -0.00438 -0.00403 1.81457 R19 2.46234 -0.00338 0.00054 -0.01111 -0.01057 2.45176 A1 1.89522 -0.00014 -0.00005 -0.00107 -0.00112 1.89410 A2 1.88674 -0.00055 -0.00007 -0.00272 -0.00279 1.88395 A3 1.92280 0.00030 0.00006 0.00076 0.00082 1.92362 A4 1.90345 -0.00019 -0.00006 0.00029 0.00023 1.90369 A5 1.92913 -0.00019 0.00007 -0.00184 -0.00177 1.92736 A6 1.92566 0.00074 0.00004 0.00447 0.00451 1.93017 A7 1.92328 0.00013 -0.00003 -0.00438 -0.00443 1.91885 A8 1.95939 -0.00062 0.00008 -0.00219 -0.00214 1.95725 A9 1.94837 -0.00015 0.00007 0.00165 0.00171 1.95007 A10 1.91279 -0.00016 -0.00001 -0.00395 -0.00398 1.90881 A11 1.87953 -0.00034 -0.00010 -0.00173 -0.00182 1.87771 A12 1.83711 0.00119 -0.00002 0.01112 0.01110 1.84820 A13 1.91261 -0.00050 0.00002 -0.00111 -0.00110 1.91151 A14 1.86713 -0.00034 -0.00004 -0.00078 -0.00082 1.86631 A15 1.99189 0.00153 0.00013 0.00647 0.00660 1.99849 A16 1.87048 0.00014 -0.00009 -0.00206 -0.00215 1.86833 A17 1.92755 -0.00037 -0.00001 -0.00019 -0.00021 1.92735 A18 1.88920 -0.00053 -0.00002 -0.00289 -0.00292 1.88629 A19 1.93470 -0.00030 0.00002 -0.00488 -0.00486 1.92984 A20 2.01653 -0.00008 0.00011 0.00001 0.00010 2.01663 A21 1.82174 0.00070 -0.00004 0.00770 0.00765 1.82940 A22 1.93706 0.00012 0.00000 -0.00240 -0.00241 1.93465 A23 1.83971 -0.00025 -0.00011 -0.00200 -0.00210 1.83762 A24 1.90179 -0.00018 -0.00001 0.00222 0.00220 1.90398 A25 1.90690 0.00037 0.00004 0.00190 0.00194 1.90884 A26 1.92533 -0.00003 0.00007 -0.00115 -0.00108 1.92425 A27 1.92045 0.00031 0.00004 0.00158 0.00162 1.92206 A28 1.89883 -0.00020 -0.00004 -0.00103 -0.00107 1.89776 A29 1.90736 -0.00030 -0.00005 -0.00092 -0.00097 1.90639 A30 1.90473 -0.00016 -0.00006 -0.00041 -0.00048 1.90426 A31 1.86548 0.00660 0.00016 0.02420 0.02436 1.88984 A32 1.74592 0.00464 0.00009 0.02750 0.02758 1.77351 A33 1.94216 0.00474 0.00024 0.01602 0.01626 1.95842 D1 -1.02467 -0.00002 -0.00001 -0.00497 -0.00499 -1.02966 D2 1.11267 -0.00057 0.00001 -0.01472 -0.01471 1.09796 D3 -3.11236 0.00042 0.00009 -0.00095 -0.00087 -3.11323 D4 -3.11926 0.00008 -0.00004 -0.00295 -0.00299 -3.12225 D5 -0.98192 -0.00047 -0.00001 -0.01270 -0.01271 -0.99462 D6 1.07624 0.00053 0.00007 0.00107 0.00113 1.07737 D7 1.05720 -0.00004 -0.00004 -0.00504 -0.00509 1.05211 D8 -3.08865 -0.00059 -0.00002 -0.01479 -0.01480 -3.10345 D9 -1.03049 0.00040 0.00006 -0.00102 -0.00097 -1.03146 D10 1.06187 0.00008 -0.00010 0.01661 0.01650 1.07837 D11 -0.96037 0.00035 0.00001 0.02003 0.02004 -0.94033 D12 -3.04946 0.00032 -0.00001 0.02026 0.02025 -3.02921 D13 -3.07805 -0.00030 -0.00009 0.00666 0.00658 -3.07147 D14 1.18290 -0.00003 0.00003 0.01008 0.01012 1.19302 D15 -0.90619 -0.00006 0.00001 0.01031 0.01033 -0.89586 D16 -1.06118 -0.00015 -0.00022 0.00862 0.00839 -1.05278 D17 -3.08341 0.00012 -0.00011 0.01204 0.01193 -3.07148 D18 1.11068 0.00009 -0.00012 0.01227 0.01214 1.12282 D19 1.24361 -0.00004 0.00000 -0.00526 -0.00528 1.23834 D20 -0.86972 0.00013 0.00006 0.00028 0.00035 -0.86937 D21 -2.90938 -0.00012 0.00013 0.00012 0.00027 -2.90911 D22 0.64932 -0.00009 -0.00003 -0.01130 -0.01133 0.63799 D23 -1.57338 0.00008 -0.00014 -0.00362 -0.00376 -1.57715 D24 2.62197 -0.00014 -0.00017 -0.01174 -0.01192 2.61005 D25 2.81317 0.00010 0.00009 -0.00807 -0.00798 2.80519 D26 0.59047 0.00028 -0.00003 -0.00038 -0.00041 0.59006 D27 -1.49736 0.00005 -0.00006 -0.00851 -0.00857 -1.50593 D28 -1.42731 -0.00025 -0.00004 -0.01236 -0.01238 -1.43970 D29 2.63318 -0.00007 -0.00015 -0.00467 -0.00482 2.62836 D30 0.54534 -0.00029 -0.00018 -0.01279 -0.01298 0.53237 D31 1.11437 -0.00039 0.00004 -0.00632 -0.00628 1.10809 D32 -0.97223 -0.00036 0.00002 -0.00554 -0.00551 -0.97775 D33 -3.07472 -0.00034 0.00003 -0.00530 -0.00527 -3.07999 D34 -1.10714 -0.00001 -0.00008 0.00261 0.00253 -1.10462 D35 3.08944 0.00003 -0.00010 0.00340 0.00330 3.09274 D36 0.98695 0.00005 -0.00009 0.00364 0.00354 0.99049 D37 -3.12543 0.00033 0.00006 0.00508 0.00514 -3.12029 D38 1.07116 0.00036 0.00004 0.00587 0.00591 1.07706 D39 -1.03133 0.00038 0.00005 0.00610 0.00615 -1.02518 D40 -2.90886 0.00010 0.00030 -0.00206 -0.00174 -2.91060 D41 -0.86930 -0.00003 0.00026 -0.00501 -0.00474 -0.87405 D42 1.21072 -0.00012 0.00020 -0.00779 -0.00760 1.20312 D43 -2.02846 0.00005 -0.00188 0.03159 0.02970 -1.99876 Item Value Threshold Converged? Maximum Force 0.006595 0.000450 NO RMS Force 0.001165 0.000300 NO Maximum Displacement 0.070594 0.001800 NO RMS Displacement 0.015928 0.001200 NO Predicted change in Energy=-2.835043D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.011578 2.527231 -0.150669 2 6 0 -2.303433 1.537905 0.198337 3 1 0 -2.395293 1.566868 1.283888 4 1 0 -3.273048 1.302630 -0.234194 5 6 0 -1.270344 0.509755 -0.217990 6 1 0 -1.170466 0.501206 -1.306548 7 6 0 0.089192 0.775501 0.411357 8 1 0 0.006449 0.713848 1.497816 9 1 0 0.355531 1.804318 0.169030 10 6 0 1.204255 -0.131183 -0.088692 11 1 0 1.080022 -0.340813 -1.151136 12 6 0 1.403918 -1.408557 0.691308 13 1 0 0.513292 -2.025259 0.606935 14 1 0 1.576244 -1.184850 1.743620 15 1 0 2.257293 -1.956546 0.299613 16 8 0 -1.639644 -0.805219 0.191033 17 8 0 -2.742629 -1.228942 -0.607709 18 1 0 -3.441203 -1.296542 0.047627 19 8 0 2.420440 0.683265 0.005161 20 8 0 3.415846 0.154029 -0.636998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088921 0.000000 3 H 1.768469 1.089815 0.000000 4 H 1.760093 1.087470 1.773371 0.000000 5 C 2.150388 1.515814 2.153749 2.154004 0.000000 6 H 2.479577 2.150125 3.057155 2.492604 1.093164 7 C 2.792430 2.520177 2.749589 3.463994 1.521525 8 H 3.174632 2.775476 2.557689 3.755212 2.148452 9 H 2.495600 2.672438 2.977638 3.685223 2.114037 10 C 4.172839 3.895140 4.210000 4.703534 2.559523 11 H 4.334120 4.098588 4.652569 4.742457 2.668042 12 C 5.278728 4.761209 4.861925 5.484624 3.414444 13 H 5.260617 4.560376 4.671350 5.110647 3.207515 14 H 5.499122 4.985297 4.853495 5.797839 3.850021 15 H 6.207275 5.746448 5.918598 6.441417 4.335294 16 O 3.370507 2.435344 2.718848 2.700343 1.425777 17 O 3.853850 2.915141 3.393425 2.613372 2.311400 18 H 4.087100 3.057994 3.289587 2.619808 2.836527 19 O 4.802841 4.804446 5.060355 5.732078 3.701594 20 O 5.943529 5.943320 6.281342 6.798738 4.718314 6 7 8 9 10 6 H 0.000000 7 C 2.147830 0.000000 8 H 3.048738 1.091348 0.000000 9 H 2.490803 1.090011 1.754040 0.000000 10 C 2.742698 1.521674 2.160052 2.129065 0.000000 11 H 2.407871 2.160853 3.046607 2.620937 1.090030 12 C 3.777047 2.564564 2.666080 3.419716 1.509950 13 H 3.588800 2.839431 2.924597 3.857760 2.132803 14 H 4.437424 2.798075 2.475829 3.592297 2.146149 15 H 4.513295 3.489589 3.692289 4.216379 2.142806 16 O 2.041966 2.352890 2.593235 3.284950 2.936040 17 O 2.439977 3.616006 3.970529 4.404837 4.129449 18 H 3.197176 4.109665 4.246294 4.903597 4.791338 19 O 3.827314 2.368169 2.838364 2.355305 1.466711 20 O 4.647912 3.542867 4.061382 3.569126 2.296328 11 12 13 14 15 11 H 0.000000 12 C 2.153970 0.000000 13 H 2.499871 1.086580 0.000000 14 H 3.055854 1.089542 1.768674 0.000000 15 H 2.470067 1.087182 1.772205 1.773274 0.000000 16 O 3.068171 3.142859 2.509303 3.591181 4.064906 17 O 3.961912 4.348973 3.565179 4.917658 5.133407 18 H 4.774088 4.888974 4.059788 5.297512 5.742121 19 O 2.045111 2.424837 3.366816 2.687892 2.661188 20 O 2.442393 2.872965 3.836859 3.293035 2.583411 16 17 18 19 20 16 O 0.000000 17 O 1.426221 0.000000 18 H 1.872853 0.960229 0.000000 19 O 4.328328 5.539805 6.187108 0.000000 20 O 5.211888 6.311917 7.042158 1.297417 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.997892 2.540715 -0.148020 2 6 0 -2.294614 1.551469 0.197086 3 1 0 -2.387171 1.576827 1.282667 4 1 0 -3.264982 1.322319 -0.237044 5 6 0 -1.266002 0.520074 -0.222288 6 1 0 -1.165330 0.515106 -1.310795 7 6 0 0.094273 0.777149 0.409062 8 1 0 0.010411 0.711845 1.495222 9 1 0 0.365582 1.805608 0.170763 10 6 0 1.205489 -0.132853 -0.093519 11 1 0 1.081096 -0.337953 -1.156828 12 6 0 1.398609 -1.414032 0.681874 13 1 0 0.505187 -2.026263 0.594541 14 1 0 1.571166 -1.195041 1.735140 15 1 0 2.249724 -1.964529 0.288784 16 8 0 -1.641729 -0.794677 0.181565 17 8 0 -2.746061 -1.210289 -0.619573 18 1 0 -3.445444 -1.277071 0.034983 19 8 0 2.425378 0.675570 0.004273 20 8 0 3.418803 0.144095 -0.639103 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1061182 0.7848716 0.6813664 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 489.7477020074 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 489.7360707206 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.19D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r025.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001594 -0.000252 0.001227 Ang= -0.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864736347 A.U. after 15 cycles NFock= 15 Conv=0.68D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000023012 0.000614186 -0.000189822 2 6 0.000026927 0.000163819 0.000150985 3 1 -0.000188397 0.000090053 0.000673005 4 1 -0.000624220 -0.000076596 -0.000239805 5 6 -0.000409169 -0.000444758 -0.000487731 6 1 0.000038588 0.000097889 -0.000845028 7 6 -0.000109476 -0.000486749 0.000076374 8 1 0.000007581 0.000004351 0.000638819 9 1 -0.000033789 0.000597086 -0.000122127 10 6 0.000722272 0.000349801 -0.000242222 11 1 -0.000255685 -0.000284729 -0.000718504 12 6 -0.000129595 -0.000131422 0.000019990 13 1 -0.000624972 -0.000416743 -0.000006383 14 1 0.000101933 0.000018598 0.000658395 15 1 0.000448634 -0.000380151 -0.000164757 16 8 -0.000233311 -0.001018329 0.000120313 17 8 0.002578041 0.000691217 -0.001079446 18 1 -0.001122045 0.000273505 0.001550701 19 8 -0.000844402 0.000808049 0.000665420 20 8 0.000628074 -0.000469076 -0.000458178 ------------------------------------------------------------------- Cartesian Forces: Max 0.002578041 RMS 0.000609994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001854613 RMS 0.000466575 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.37D-04 DEPred=-2.84D-04 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 8.23D-02 DXNew= 8.0934D-01 2.4692D-01 Trust test= 8.37D-01 RLast= 8.23D-02 DXMaxT set to 4.81D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00323 0.00335 0.00414 0.00486 0.00493 Eigenvalues --- 0.00563 0.01166 0.03335 0.03703 0.04316 Eigenvalues --- 0.04812 0.04869 0.05021 0.05627 0.05703 Eigenvalues --- 0.05757 0.05852 0.07450 0.07964 0.08601 Eigenvalues --- 0.12422 0.15818 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16068 0.16824 0.17400 Eigenvalues --- 0.19113 0.19903 0.22129 0.24280 0.25309 Eigenvalues --- 0.29143 0.29586 0.29936 0.30583 0.33850 Eigenvalues --- 0.33974 0.34019 0.34064 0.34086 0.34148 Eigenvalues --- 0.34268 0.34310 0.34347 0.34409 0.36344 Eigenvalues --- 0.37601 0.41076 0.54057 0.60027 RFO step: Lambda=-9.20722975D-05 EMin= 3.22729610D-03 Quartic linear search produced a step of -0.13432. Iteration 1 RMS(Cart)= 0.01587300 RMS(Int)= 0.00054453 Iteration 2 RMS(Cart)= 0.00052264 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05776 0.00063 0.00029 0.00100 0.00129 2.05905 R2 2.05945 0.00069 0.00021 0.00133 0.00154 2.06099 R3 2.05502 0.00067 0.00020 0.00129 0.00149 2.05651 R4 2.86447 0.00116 -0.00022 0.00394 0.00372 2.86820 R5 2.06578 0.00084 0.00013 0.00192 0.00204 2.06782 R6 2.87527 0.00000 -0.00025 0.00066 0.00041 2.87567 R7 2.69433 -0.00010 0.00037 -0.00092 -0.00054 2.69379 R8 2.06235 0.00064 0.00018 0.00126 0.00144 2.06379 R9 2.05982 0.00058 0.00024 0.00100 0.00124 2.06106 R10 2.87555 0.00041 -0.00030 0.00200 0.00170 2.87724 R11 2.05986 0.00078 0.00009 0.00180 0.00190 2.06175 R12 2.85339 0.00101 -0.00016 0.00330 0.00314 2.85653 R13 2.77168 0.00002 0.00094 -0.00185 -0.00092 2.77077 R14 2.05334 0.00075 0.00032 0.00122 0.00154 2.05488 R15 2.05894 0.00066 0.00021 0.00124 0.00145 2.06039 R16 2.05448 0.00060 0.00024 0.00103 0.00127 2.05575 R17 2.69517 -0.00168 0.00199 -0.00800 -0.00601 2.68916 R18 1.81457 0.00185 0.00054 0.00195 0.00249 1.81706 R19 2.45176 0.00090 0.00142 -0.00169 -0.00027 2.45149 A1 1.89410 -0.00012 0.00015 -0.00061 -0.00046 1.89364 A2 1.88395 -0.00013 0.00038 -0.00177 -0.00140 1.88255 A3 1.92362 0.00016 -0.00011 0.00120 0.00109 1.92471 A4 1.90369 -0.00012 -0.00003 -0.00075 -0.00078 1.90291 A5 1.92736 0.00017 0.00024 0.00053 0.00077 1.92812 A6 1.93017 0.00003 -0.00061 0.00130 0.00069 1.93086 A7 1.91885 -0.00023 0.00059 -0.00031 0.00029 1.91914 A8 1.95725 0.00041 0.00029 0.00035 0.00064 1.95789 A9 1.95007 0.00037 -0.00023 0.00142 0.00119 1.95127 A10 1.90881 0.00013 0.00053 0.00033 0.00086 1.90967 A11 1.87771 0.00020 0.00024 0.00097 0.00121 1.87893 A12 1.84820 -0.00091 -0.00149 -0.00280 -0.00429 1.84392 A13 1.91151 0.00018 0.00015 -0.00069 -0.00055 1.91097 A14 1.86631 0.00007 0.00011 0.00043 0.00054 1.86685 A15 1.99849 -0.00052 -0.00089 -0.00024 -0.00113 1.99736 A16 1.86833 -0.00010 0.00029 -0.00050 -0.00021 1.86812 A17 1.92735 0.00006 0.00003 -0.00094 -0.00091 1.92644 A18 1.88629 0.00033 0.00039 0.00202 0.00241 1.88870 A19 1.92984 0.00015 0.00065 -0.00162 -0.00097 1.92887 A20 2.01663 -0.00026 -0.00001 -0.00180 -0.00182 2.01482 A21 1.82940 -0.00023 -0.00103 0.00109 0.00006 1.82946 A22 1.93465 -0.00009 0.00032 -0.00168 -0.00136 1.93329 A23 1.83762 0.00008 0.00028 0.00187 0.00215 1.83976 A24 1.90398 0.00039 -0.00029 0.00281 0.00252 1.90650 A25 1.90884 -0.00003 -0.00026 0.00030 0.00004 1.90889 A26 1.92425 0.00015 0.00015 0.00051 0.00065 1.92490 A27 1.92206 0.00012 -0.00022 0.00122 0.00100 1.92307 A28 1.89776 -0.00009 0.00014 -0.00100 -0.00086 1.89690 A29 1.90639 -0.00005 0.00013 -0.00059 -0.00046 1.90594 A30 1.90426 -0.00010 0.00006 -0.00048 -0.00042 1.90384 A31 1.88984 -0.00147 -0.00327 0.00218 -0.00110 1.88874 A32 1.77351 -0.00084 -0.00371 0.00362 -0.00009 1.77342 A33 1.95842 -0.00029 -0.00218 0.00387 0.00168 1.96011 D1 -1.02966 0.00005 0.00067 -0.00080 -0.00012 -1.02978 D2 1.09796 0.00034 0.00198 -0.00036 0.00162 1.09958 D3 -3.11323 -0.00029 0.00012 -0.00272 -0.00260 -3.11583 D4 -3.12225 -0.00001 0.00040 -0.00114 -0.00074 -3.12299 D5 -0.99462 0.00028 0.00171 -0.00071 0.00100 -0.99363 D6 1.07737 -0.00035 -0.00015 -0.00307 -0.00322 1.07415 D7 1.05211 0.00001 0.00068 -0.00141 -0.00073 1.05138 D8 -3.10345 0.00030 0.00199 -0.00097 0.00101 -3.10244 D9 -1.03146 -0.00033 0.00013 -0.00333 -0.00321 -1.03466 D10 1.07837 0.00002 -0.00222 -0.00777 -0.00999 1.06838 D11 -0.94033 0.00001 -0.00269 -0.00706 -0.00975 -0.95008 D12 -3.02921 -0.00014 -0.00272 -0.00975 -0.01247 -3.04169 D13 -3.07147 0.00010 -0.00088 -0.00770 -0.00859 -3.08005 D14 1.19302 0.00009 -0.00136 -0.00699 -0.00835 1.18467 D15 -0.89586 -0.00006 -0.00139 -0.00968 -0.01107 -0.90693 D16 -1.05278 -0.00008 -0.00113 -0.00789 -0.00901 -1.06180 D17 -3.07148 -0.00009 -0.00160 -0.00717 -0.00878 -3.08026 D18 1.12282 -0.00024 -0.00163 -0.00987 -0.01150 1.11133 D19 1.23834 -0.00002 0.00071 -0.00008 0.00064 1.23897 D20 -0.86937 -0.00010 -0.00005 -0.00119 -0.00124 -0.87061 D21 -2.90911 0.00011 -0.00004 -0.00064 -0.00067 -2.90979 D22 0.63799 0.00000 0.00152 0.00927 0.01080 0.64878 D23 -1.57715 0.00021 0.00051 0.01452 0.01502 -1.56212 D24 2.61005 0.00003 0.00160 0.01128 0.01288 2.62293 D25 2.80519 -0.00010 0.00107 0.00741 0.00848 2.81367 D26 0.59006 0.00010 0.00006 0.01265 0.01271 0.60277 D27 -1.50593 -0.00007 0.00115 0.00942 0.01057 -1.49536 D28 -1.43970 0.00001 0.00166 0.00746 0.00912 -1.43057 D29 2.62836 0.00022 0.00065 0.01270 0.01335 2.64171 D30 0.53237 0.00004 0.00174 0.00947 0.01121 0.54358 D31 1.10809 0.00001 0.00084 -0.00458 -0.00373 1.10435 D32 -0.97775 0.00005 0.00074 -0.00385 -0.00311 -0.98085 D33 -3.07999 0.00001 0.00071 -0.00436 -0.00365 -3.08364 D34 -1.10462 0.00010 -0.00034 0.00065 0.00031 -1.10431 D35 3.09274 0.00013 -0.00044 0.00138 0.00093 3.09367 D36 0.99049 0.00009 -0.00048 0.00087 0.00039 0.99089 D37 -3.12029 -0.00017 -0.00069 -0.00231 -0.00300 -3.12329 D38 1.07706 -0.00014 -0.00079 -0.00158 -0.00238 1.07469 D39 -1.02518 -0.00018 -0.00083 -0.00209 -0.00292 -1.02810 D40 -2.91060 -0.00013 0.00023 -0.00385 -0.00361 -2.91421 D41 -0.87405 -0.00003 0.00064 -0.00438 -0.00374 -0.87779 D42 1.20312 0.00011 0.00102 -0.00391 -0.00288 1.20023 D43 -1.99876 0.00050 -0.00399 0.09014 0.08615 -1.91261 Item Value Threshold Converged? Maximum Force 0.001855 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.103773 0.001800 NO RMS Displacement 0.015923 0.001200 NO Predicted change in Energy=-5.246277D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.028256 2.520507 -0.145821 2 6 0 -2.309297 1.527326 0.203232 3 1 0 -2.397028 1.554485 1.289987 4 1 0 -3.279951 1.285226 -0.225160 5 6 0 -1.268440 0.506957 -0.220011 6 1 0 -1.173751 0.500128 -1.310129 7 6 0 0.091993 0.781282 0.404220 8 1 0 0.011552 0.726304 1.491975 9 1 0 0.354906 1.809993 0.154855 10 6 0 1.207597 -0.128598 -0.091534 11 1 0 1.085780 -0.338214 -1.155290 12 6 0 1.396158 -1.409289 0.689006 13 1 0 0.501211 -2.020597 0.600675 14 1 0 1.565451 -1.188136 1.743145 15 1 0 2.247848 -1.963590 0.300670 16 8 0 -1.621542 -0.811364 0.191533 17 8 0 -2.722707 -1.244263 -0.599085 18 1 0 -3.436430 -1.241628 0.045250 19 8 0 2.425229 0.682019 0.008915 20 8 0 3.424519 0.150096 -0.624644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089601 0.000000 3 H 1.769389 1.090629 0.000000 4 H 1.760385 1.088257 1.774183 0.000000 5 C 2.153418 1.517785 2.156646 2.156828 0.000000 6 H 2.483490 2.152873 3.060831 2.495920 1.094244 7 C 2.796946 2.522533 2.752754 3.467000 1.521742 8 H 3.172123 2.772875 2.554984 3.754324 2.148811 9 H 2.504935 2.679593 2.987801 3.692151 2.115107 10 C 4.182278 3.898399 4.211258 4.706893 2.559530 11 H 4.346094 4.105163 4.657428 4.749769 2.670470 12 C 5.278905 4.752902 4.851123 5.473765 3.405641 13 H 5.251389 4.543641 4.653618 5.089957 3.192761 14 H 5.498814 4.975815 4.840306 5.785298 3.841648 15 H 6.212209 5.741390 5.910201 6.433340 4.328856 16 O 3.373513 2.437748 2.721254 2.705484 1.425490 17 O 3.855023 2.914845 3.392293 2.616993 2.307675 18 H 4.021581 2.993742 3.232333 2.546094 2.797873 19 O 4.820530 4.813319 5.065226 5.741754 3.704895 20 O 5.964971 5.954728 6.287173 6.811610 4.723869 6 7 8 9 10 6 H 0.000000 7 C 2.149454 0.000000 8 H 3.050883 1.092110 0.000000 9 H 2.489722 1.090666 1.755041 0.000000 10 C 2.747924 1.522572 2.160760 2.132117 0.000000 11 H 2.415009 2.161702 3.048799 2.620200 1.091034 12 C 3.774499 2.565258 2.668829 3.425391 1.511611 13 H 3.579207 2.838412 2.929103 3.859221 2.134899 14 H 4.435758 2.800430 2.478461 3.602342 2.148657 15 H 4.513526 3.491813 3.695369 4.224266 2.145493 16 O 2.043408 2.349034 2.592792 3.283170 2.924094 17 O 2.438801 3.609986 3.966339 4.400978 4.116990 18 H 3.160772 4.082989 4.225441 4.868124 4.777502 19 O 3.837398 2.368567 2.833243 2.362173 1.466226 20 O 4.662242 3.544388 4.057146 3.575668 2.297090 11 12 13 14 15 11 H 0.000000 12 C 2.155218 0.000000 13 H 2.501109 1.087396 0.000000 14 H 3.058329 1.090311 1.769417 0.000000 15 H 2.472260 1.087856 1.773131 1.774184 0.000000 16 O 3.060620 3.116329 2.477039 3.564601 4.038776 17 O 3.954094 4.318734 3.526439 4.886460 5.102295 18 H 4.765273 4.878159 4.052198 5.282473 5.735633 19 O 2.047040 2.427979 3.369891 2.691515 2.667552 20 O 2.447393 2.876041 3.841750 3.294454 2.590064 16 17 18 19 20 16 O 0.000000 17 O 1.423041 0.000000 18 H 1.870921 0.961548 0.000000 19 O 4.317395 5.530052 6.169342 0.000000 20 O 5.201277 6.303434 7.032658 1.297274 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.017907 2.537753 -0.149438 2 6 0 -2.304417 1.545248 0.197083 3 1 0 -2.393218 1.570432 1.283799 4 1 0 -3.275821 1.309080 -0.232919 5 6 0 -1.268327 0.520509 -0.227295 6 1 0 -1.172461 0.515626 -1.317321 7 6 0 0.092797 0.786469 0.399047 8 1 0 0.010865 0.729476 1.486587 9 1 0 0.361250 1.814373 0.152272 10 6 0 1.204279 -0.128006 -0.097512 11 1 0 1.082574 -0.334621 -1.161868 12 6 0 1.385412 -1.411384 0.680369 13 1 0 0.487446 -2.017901 0.589684 14 1 0 1.554662 -1.193453 1.735185 15 1 0 2.234685 -1.969172 0.291732 16 8 0 -1.628631 -0.796902 0.180911 17 8 0 -2.731118 -1.222390 -0.611886 18 1 0 -3.445534 -1.217536 0.031666 19 8 0 2.425933 0.676138 0.006090 20 8 0 3.423191 0.140518 -0.627556 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1120035 0.7870144 0.6823826 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 490.0095367382 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 489.9978634219 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.16D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r025.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001246 0.000518 -0.000529 Ang= 0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864776049 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003158 0.000101874 -0.000094990 2 6 0.000284923 -0.000192168 0.000182906 3 1 -0.000039155 0.000004722 0.000153758 4 1 -0.000233332 0.000089967 -0.000179748 5 6 0.000528604 0.000098283 -0.000245056 6 1 -0.000107040 0.000027096 -0.000082668 7 6 0.000151985 0.000188726 0.000278142 8 1 0.000070637 0.000011733 0.000163570 9 1 0.000079607 0.000158548 -0.000056248 10 6 0.000123579 -0.000291413 -0.000358613 11 1 -0.000014048 -0.000071266 -0.000162896 12 6 0.000036090 -0.000048421 0.000018659 13 1 -0.000036821 0.000022956 -0.000026591 14 1 0.000050442 0.000030401 0.000156839 15 1 0.000172784 -0.000016683 -0.000053221 16 8 -0.000283582 -0.000028935 -0.000146585 17 8 0.000368975 -0.000120294 -0.000209781 18 1 -0.000683330 -0.000183143 0.000352792 19 8 -0.001062801 0.000903754 0.000887910 20 8 0.000595639 -0.000685734 -0.000578180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062801 RMS 0.000316394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001022465 RMS 0.000222092 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.97D-05 DEPred=-5.25D-05 R= 7.57D-01 TightC=F SS= 1.41D+00 RLast= 9.93D-02 DXNew= 8.0934D-01 2.9783D-01 Trust test= 7.57D-01 RLast= 9.93D-02 DXMaxT set to 4.81D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00323 0.00343 0.00407 0.00492 0.00556 Eigenvalues --- 0.00610 0.01168 0.03396 0.03870 0.04323 Eigenvalues --- 0.04802 0.04878 0.04974 0.05623 0.05689 Eigenvalues --- 0.05752 0.05850 0.07521 0.07936 0.08607 Eigenvalues --- 0.12387 0.15236 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16035 0.16061 0.16870 0.17354 Eigenvalues --- 0.19378 0.20244 0.22165 0.23482 0.26711 Eigenvalues --- 0.29116 0.29496 0.30043 0.30927 0.33868 Eigenvalues --- 0.33961 0.33996 0.34053 0.34080 0.34096 Eigenvalues --- 0.34214 0.34319 0.34347 0.34433 0.35320 Eigenvalues --- 0.37879 0.42113 0.52444 0.60354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.40543549D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79092 0.20908 Iteration 1 RMS(Cart)= 0.00563458 RMS(Int)= 0.00002041 Iteration 2 RMS(Cart)= 0.00002163 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05905 0.00012 -0.00027 0.00073 0.00046 2.05951 R2 2.06099 0.00016 -0.00032 0.00086 0.00054 2.06153 R3 2.05651 0.00026 -0.00031 0.00106 0.00075 2.05726 R4 2.86820 0.00001 -0.00078 0.00114 0.00036 2.86856 R5 2.06782 0.00007 -0.00043 0.00084 0.00041 2.06823 R6 2.87567 0.00030 -0.00009 0.00074 0.00065 2.87633 R7 2.69379 0.00045 0.00011 0.00068 0.00079 2.69458 R8 2.06379 0.00016 -0.00030 0.00083 0.00053 2.06432 R9 2.06106 0.00018 -0.00026 0.00083 0.00057 2.06163 R10 2.87724 0.00003 -0.00036 0.00049 0.00013 2.87738 R11 2.06175 0.00017 -0.00040 0.00100 0.00060 2.06236 R12 2.85653 0.00009 -0.00066 0.00115 0.00049 2.85702 R13 2.77077 -0.00025 0.00019 -0.00070 -0.00051 2.77026 R14 2.05488 0.00002 -0.00032 0.00060 0.00028 2.05516 R15 2.06039 0.00017 -0.00030 0.00086 0.00055 2.06094 R16 2.05575 0.00016 -0.00027 0.00080 0.00053 2.05628 R17 2.68916 0.00026 0.00126 -0.00114 0.00012 2.68927 R18 1.81706 0.00074 -0.00052 0.00194 0.00141 1.81848 R19 2.45149 0.00102 0.00006 0.00138 0.00144 2.45293 A1 1.89364 0.00001 0.00010 0.00003 0.00012 1.89376 A2 1.88255 -0.00010 0.00029 -0.00127 -0.00097 1.88158 A3 1.92471 -0.00004 -0.00023 -0.00007 -0.00030 1.92441 A4 1.90291 -0.00002 0.00016 0.00001 0.00018 1.90309 A5 1.92812 0.00004 -0.00016 0.00069 0.00053 1.92866 A6 1.93086 0.00011 -0.00014 0.00055 0.00040 1.93126 A7 1.91914 0.00004 -0.00006 -0.00039 -0.00045 1.91869 A8 1.95789 -0.00030 -0.00013 -0.00100 -0.00113 1.95676 A9 1.95127 -0.00010 -0.00025 -0.00029 -0.00054 1.95073 A10 1.90967 0.00010 -0.00018 0.00114 0.00096 1.91063 A11 1.87893 -0.00003 -0.00025 0.00098 0.00073 1.87965 A12 1.84392 0.00031 0.00090 -0.00032 0.00058 1.84450 A13 1.91097 0.00006 0.00011 0.00111 0.00123 1.91219 A14 1.86685 -0.00007 -0.00011 -0.00068 -0.00080 1.86605 A15 1.99736 0.00013 0.00024 -0.00008 0.00015 1.99751 A16 1.86812 0.00002 0.00004 -0.00019 -0.00015 1.86797 A17 1.92644 -0.00005 0.00019 0.00013 0.00032 1.92676 A18 1.88870 -0.00009 -0.00050 -0.00035 -0.00085 1.88785 A19 1.92887 0.00000 0.00020 0.00074 0.00095 1.92981 A20 2.01482 0.00032 0.00038 0.00033 0.00071 2.01552 A21 1.82946 -0.00035 -0.00001 -0.00253 -0.00254 1.82692 A22 1.93329 -0.00010 0.00028 0.00026 0.00055 1.93384 A23 1.83976 0.00013 -0.00045 0.00125 0.00080 1.84057 A24 1.90650 -0.00002 -0.00053 -0.00013 -0.00065 1.90585 A25 1.90889 -0.00005 -0.00001 -0.00020 -0.00021 1.90867 A26 1.92490 0.00002 -0.00014 0.00031 0.00018 1.92508 A27 1.92307 -0.00007 -0.00021 -0.00010 -0.00031 1.92276 A28 1.89690 0.00003 0.00018 -0.00002 0.00016 1.89706 A29 1.90594 0.00007 0.00010 0.00027 0.00037 1.90630 A30 1.90384 0.00000 0.00009 -0.00026 -0.00017 1.90367 A31 1.88874 0.00079 0.00023 0.00111 0.00134 1.89008 A32 1.77342 0.00044 0.00002 0.00107 0.00108 1.77450 A33 1.96011 -0.00083 -0.00035 -0.00250 -0.00285 1.95726 D1 -1.02978 0.00000 0.00003 -0.00312 -0.00310 -1.03288 D2 1.09958 -0.00005 -0.00034 -0.00263 -0.00296 1.09662 D3 -3.11583 0.00008 0.00054 -0.00390 -0.00336 -3.11919 D4 -3.12299 -0.00001 0.00015 -0.00356 -0.00340 -3.12639 D5 -0.99363 -0.00006 -0.00021 -0.00306 -0.00327 -0.99690 D6 1.07415 0.00007 0.00067 -0.00434 -0.00367 1.07048 D7 1.05138 -0.00008 0.00015 -0.00439 -0.00424 1.04714 D8 -3.10244 -0.00013 -0.00021 -0.00390 -0.00411 -3.10655 D9 -1.03466 0.00000 0.00067 -0.00518 -0.00451 -1.03917 D10 1.06838 0.00000 0.00209 0.00135 0.00344 1.07182 D11 -0.95008 -0.00001 0.00204 0.00138 0.00342 -0.94666 D12 -3.04169 0.00007 0.00261 0.00235 0.00496 -3.03673 D13 -3.08005 -0.00008 0.00180 0.00098 0.00278 -3.07728 D14 1.18467 -0.00009 0.00175 0.00101 0.00276 1.18743 D15 -0.90693 -0.00001 0.00231 0.00198 0.00430 -0.90263 D16 -1.06180 0.00009 0.00188 0.00250 0.00439 -1.05741 D17 -3.08026 0.00008 0.00183 0.00253 0.00437 -3.07589 D18 1.11133 0.00016 0.00240 0.00350 0.00591 1.11723 D19 1.23897 0.00003 -0.00013 -0.00199 -0.00213 1.23685 D20 -0.87061 0.00006 0.00026 -0.00198 -0.00172 -0.87233 D21 -2.90979 -0.00020 0.00014 -0.00360 -0.00345 -2.91324 D22 0.64878 -0.00004 -0.00226 -0.00303 -0.00529 0.64349 D23 -1.56212 -0.00017 -0.00314 -0.00431 -0.00745 -1.56958 D24 2.62293 -0.00008 -0.00269 -0.00256 -0.00526 2.61768 D25 2.81367 0.00009 -0.00177 -0.00150 -0.00328 2.81040 D26 0.60277 -0.00004 -0.00266 -0.00279 -0.00544 0.59733 D27 -1.49536 0.00006 -0.00221 -0.00104 -0.00325 -1.49861 D28 -1.43057 0.00002 -0.00191 -0.00186 -0.00377 -1.43434 D29 2.64171 -0.00010 -0.00279 -0.00315 -0.00594 2.63577 D30 0.54358 -0.00001 -0.00234 -0.00140 -0.00374 0.53984 D31 1.10435 0.00015 0.00078 0.00197 0.00275 1.10711 D32 -0.98085 0.00014 0.00065 0.00193 0.00258 -0.97827 D33 -3.08364 0.00017 0.00076 0.00212 0.00288 -3.08075 D34 -1.10431 -0.00002 -0.00006 0.00045 0.00038 -1.10393 D35 3.09367 -0.00004 -0.00020 0.00041 0.00021 3.09388 D36 0.99089 -0.00001 -0.00008 0.00059 0.00051 0.99140 D37 -3.12329 -0.00010 0.00063 -0.00115 -0.00052 -3.12381 D38 1.07469 -0.00012 0.00050 -0.00119 -0.00069 1.07400 D39 -1.02810 -0.00009 0.00061 -0.00100 -0.00039 -1.02849 D40 -2.91421 0.00007 0.00076 -0.00356 -0.00280 -2.91701 D41 -0.87779 -0.00003 0.00078 -0.00330 -0.00251 -0.88030 D42 1.20023 -0.00009 0.00060 -0.00236 -0.00176 1.19847 D43 -1.91261 -0.00020 -0.01801 0.00150 -0.01651 -1.92912 Item Value Threshold Converged? Maximum Force 0.001022 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.016633 0.001800 NO RMS Displacement 0.005633 0.001200 NO Predicted change in Energy=-9.999365D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.021076 2.523263 -0.145357 2 6 0 -2.307689 1.530383 0.200768 3 1 0 -2.399846 1.555776 1.287487 4 1 0 -3.278042 1.294027 -0.232500 5 6 0 -1.269312 0.506600 -0.221008 6 1 0 -1.173349 0.499841 -1.311232 7 6 0 0.090671 0.777939 0.406344 8 1 0 0.009717 0.720135 1.494196 9 1 0 0.354243 1.807498 0.159874 10 6 0 1.206885 -0.130065 -0.091685 11 1 0 1.084377 -0.340134 -1.155598 12 6 0 1.401537 -1.409858 0.689335 13 1 0 0.508805 -2.024802 0.602022 14 1 0 1.571219 -1.187686 1.743499 15 1 0 2.255456 -1.960655 0.300123 16 8 0 -1.627780 -0.810668 0.190723 17 8 0 -2.731269 -1.240560 -0.598406 18 1 0 -3.442248 -1.250236 0.049999 19 8 0 2.421195 0.685093 0.008307 20 8 0 3.421347 0.152753 -0.625103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089844 0.000000 3 H 1.769898 1.090916 0.000000 4 H 1.760277 1.088655 1.774853 0.000000 5 C 2.153555 1.517976 2.157414 2.157584 0.000000 6 H 2.484379 2.152879 3.061476 2.494820 1.094460 7 C 2.794638 2.522016 2.753928 3.467375 1.522087 8 H 3.172305 2.774856 2.558714 3.757684 2.150217 9 H 2.499525 2.676630 2.986616 3.689322 2.115026 10 C 4.178847 3.898057 4.213394 4.707700 2.560004 11 H 4.343209 4.104226 4.658642 4.749030 2.670256 12 C 5.280192 4.758369 4.858321 5.482630 3.411007 13 H 5.257734 4.553349 4.663760 5.104044 3.201105 14 H 5.499409 4.981350 4.848081 5.794722 3.846883 15 H 6.212302 5.746261 5.917095 6.441758 4.333926 16 O 3.373829 2.437805 2.720117 2.707808 1.425909 17 O 3.856941 2.914828 3.389090 2.618584 2.309181 18 H 4.036977 3.006958 3.239087 2.565160 2.807413 19 O 4.810016 4.807692 5.063282 5.736731 3.701930 20 O 5.955622 5.949939 6.285917 6.807235 4.721311 6 7 8 9 10 6 H 0.000000 7 C 2.150616 0.000000 8 H 3.052638 1.092390 0.000000 9 H 2.491517 1.090967 1.755412 0.000000 10 C 2.747652 1.522642 2.161266 2.131767 0.000000 11 H 2.413940 2.162684 3.049667 2.622191 1.091352 12 C 3.778790 2.566108 2.668677 3.424695 1.511870 13 H 3.586643 2.840508 2.929119 3.860816 2.135081 14 H 4.439795 2.800659 2.477947 3.600003 2.149233 15 H 4.517434 3.492489 3.695374 4.222944 2.145710 16 O 2.044458 2.350157 2.593027 3.283924 2.928873 17 O 2.442178 3.612092 3.966902 4.402957 4.122988 18 H 3.172321 4.089253 4.228963 4.875977 4.784276 19 O 3.833568 2.366093 2.832723 2.356917 1.465957 20 O 4.658591 3.542336 4.056177 3.572323 2.295291 11 12 13 14 15 11 H 0.000000 12 C 2.156080 0.000000 13 H 2.501723 1.087543 0.000000 14 H 3.059433 1.090603 1.769875 0.000000 15 H 2.473185 1.088136 1.773710 1.774541 0.000000 16 O 3.064274 3.128003 2.491643 3.575870 4.051414 17 O 3.959847 4.332093 3.543183 4.898849 5.117941 18 H 4.772011 4.888403 4.063927 5.292136 5.747268 19 O 2.047644 2.427411 3.369460 2.690846 2.666948 20 O 2.446588 2.872130 3.838031 3.290901 2.584925 16 17 18 19 20 16 O 0.000000 17 O 1.423103 0.000000 18 H 1.872250 0.962296 0.000000 19 O 4.320274 5.533907 6.174723 0.000000 20 O 5.204559 6.308464 7.037974 1.298036 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.008708 2.540060 -0.144515 2 6 0 -2.300751 1.547444 0.197805 3 1 0 -2.393586 1.569389 1.284542 4 1 0 -3.271998 1.317719 -0.237021 5 6 0 -1.267409 0.519792 -0.226916 6 1 0 -1.170668 0.516473 -1.317087 7 6 0 0.093500 0.781765 0.402404 8 1 0 0.011433 0.720452 1.489980 9 1 0 0.362619 1.810820 0.159854 10 6 0 1.205339 -0.130241 -0.098094 11 1 0 1.082532 -0.335821 -1.162850 12 6 0 1.392734 -1.413847 0.678431 13 1 0 0.496875 -2.023807 0.588243 14 1 0 1.562784 -1.196374 1.733516 15 1 0 2.244061 -1.967679 0.287851 16 8 0 -1.633045 -0.797069 0.179785 17 8 0 -2.738171 -1.218346 -0.611698 18 1 0 -3.449675 -1.226657 0.036150 19 8 0 2.423806 0.678207 0.005731 20 8 0 3.421642 0.142952 -0.628873 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1108971 0.7862418 0.6817975 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 489.8545954554 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 489.8429337486 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r025.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000748 -0.000253 0.000125 Ang= -0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864784809 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001540 -0.000013124 -0.000007649 2 6 -0.000000272 -0.000061047 0.000014284 3 1 0.000012126 -0.000021758 -0.000046626 4 1 0.000006332 0.000027294 -0.000006150 5 6 0.000027306 0.000133877 0.000053301 6 1 -0.000027095 -0.000018823 0.000069475 7 6 -0.000145460 0.000026650 0.000009712 8 1 -0.000020641 -0.000018235 -0.000068731 9 1 0.000024634 -0.000038475 -0.000005377 10 6 0.000030713 -0.000004075 0.000060015 11 1 0.000008945 -0.000002076 0.000085929 12 6 -0.000043258 -0.000016627 -0.000017005 13 1 -0.000035910 0.000030002 -0.000013690 14 1 -0.000005508 0.000015113 -0.000044334 15 1 -0.000025602 0.000042603 0.000001375 16 8 0.000129064 -0.000023804 0.000049037 17 8 -0.000111154 -0.000025349 -0.000016197 18 1 0.000037865 -0.000002378 -0.000030729 19 8 -0.000329282 0.000116455 0.000149199 20 8 0.000465657 -0.000146224 -0.000235837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465657 RMS 0.000096580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000533751 RMS 0.000073014 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.76D-06 DEPred=-1.00D-05 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 2.95D-02 DXNew= 8.0934D-01 8.8586D-02 Trust test= 8.76D-01 RLast= 2.95D-02 DXMaxT set to 4.81D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00323 0.00361 0.00400 0.00493 0.00558 Eigenvalues --- 0.00610 0.01159 0.03433 0.03947 0.04349 Eigenvalues --- 0.04825 0.04886 0.05058 0.05603 0.05681 Eigenvalues --- 0.05753 0.05851 0.07529 0.07959 0.08597 Eigenvalues --- 0.12450 0.15079 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16051 0.16083 0.16887 0.17312 Eigenvalues --- 0.19503 0.20609 0.22103 0.24636 0.28214 Eigenvalues --- 0.29504 0.29870 0.30720 0.30943 0.33830 Eigenvalues --- 0.33953 0.34022 0.34061 0.34081 0.34137 Eigenvalues --- 0.34240 0.34328 0.34408 0.35322 0.35743 Eigenvalues --- 0.38052 0.42102 0.50914 0.58347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.36413194D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87267 0.11064 0.01668 Iteration 1 RMS(Cart)= 0.00287302 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05951 -0.00001 -0.00008 0.00011 0.00003 2.05953 R2 2.06153 -0.00005 -0.00009 0.00003 -0.00007 2.06147 R3 2.05726 -0.00001 -0.00012 0.00018 0.00006 2.05732 R4 2.86856 -0.00007 -0.00011 -0.00009 -0.00020 2.86836 R5 2.06823 -0.00007 -0.00009 -0.00006 -0.00015 2.06808 R6 2.87633 -0.00010 -0.00009 -0.00012 -0.00021 2.87612 R7 2.69458 0.00003 -0.00009 0.00028 0.00018 2.69476 R8 2.06432 -0.00007 -0.00009 -0.00002 -0.00011 2.06421 R9 2.06163 -0.00003 -0.00009 0.00008 -0.00001 2.06162 R10 2.87738 0.00003 -0.00005 0.00014 0.00009 2.87747 R11 2.06236 -0.00008 -0.00011 -0.00005 -0.00015 2.06220 R12 2.85702 -0.00011 -0.00011 -0.00017 -0.00028 2.85674 R13 2.77026 0.00009 0.00008 0.00010 0.00018 2.77044 R14 2.05516 0.00001 -0.00006 0.00012 0.00006 2.05521 R15 2.06094 -0.00004 -0.00009 0.00005 -0.00004 2.06090 R16 2.05628 -0.00004 -0.00009 0.00004 -0.00005 2.05623 R17 2.68927 0.00009 0.00009 0.00022 0.00030 2.68958 R18 1.81848 -0.00005 -0.00022 0.00030 0.00008 1.81856 R19 2.45293 0.00053 -0.00018 0.00112 0.00094 2.45387 A1 1.89376 0.00002 -0.00001 0.00013 0.00012 1.89388 A2 1.88158 -0.00001 0.00015 -0.00036 -0.00021 1.88137 A3 1.92441 -0.00002 0.00002 -0.00018 -0.00016 1.92425 A4 1.90309 0.00001 -0.00001 0.00012 0.00011 1.90320 A5 1.92866 -0.00003 -0.00008 0.00001 -0.00007 1.92859 A6 1.93126 0.00003 -0.00006 0.00028 0.00021 1.93148 A7 1.91869 -0.00003 0.00005 -0.00008 -0.00003 1.91866 A8 1.95676 0.00006 0.00013 0.00004 0.00018 1.95693 A9 1.95073 0.00004 0.00005 0.00005 0.00010 1.95083 A10 1.91063 0.00001 -0.00014 0.00037 0.00023 1.91086 A11 1.87965 0.00000 -0.00011 -0.00007 -0.00018 1.87947 A12 1.84450 -0.00008 0.00000 -0.00031 -0.00031 1.84418 A13 1.91219 -0.00002 -0.00015 -0.00021 -0.00036 1.91184 A14 1.86605 0.00006 0.00009 0.00049 0.00058 1.86663 A15 1.99751 -0.00007 0.00000 -0.00032 -0.00032 1.99719 A16 1.86797 0.00000 0.00002 0.00023 0.00025 1.86822 A17 1.92676 0.00002 -0.00003 -0.00018 -0.00020 1.92656 A18 1.88785 0.00000 0.00007 0.00006 0.00013 1.88798 A19 1.92981 0.00003 -0.00010 0.00007 -0.00003 1.92978 A20 2.01552 -0.00014 -0.00006 -0.00040 -0.00046 2.01506 A21 1.82692 0.00009 0.00032 0.00010 0.00043 1.82734 A22 1.93384 0.00001 -0.00005 -0.00031 -0.00035 1.93348 A23 1.84057 -0.00004 -0.00014 0.00025 0.00011 1.84067 A24 1.90585 0.00005 0.00004 0.00039 0.00043 1.90627 A25 1.90867 -0.00005 0.00003 -0.00035 -0.00032 1.90835 A26 1.92508 -0.00002 -0.00003 -0.00008 -0.00012 1.92496 A27 1.92276 -0.00002 0.00002 -0.00015 -0.00013 1.92263 A28 1.89706 0.00003 -0.00001 0.00015 0.00015 1.89721 A29 1.90630 0.00004 -0.00004 0.00035 0.00031 1.90662 A30 1.90367 0.00002 0.00003 0.00009 0.00012 1.90378 A31 1.89008 0.00000 -0.00015 0.00034 0.00019 1.89027 A32 1.77450 0.00000 -0.00014 0.00025 0.00011 1.77462 A33 1.95726 0.00023 0.00033 0.00007 0.00040 1.95766 D1 -1.03288 -0.00001 0.00040 -0.00198 -0.00159 -1.03446 D2 1.09662 0.00002 0.00035 -0.00154 -0.00119 1.09542 D3 -3.11919 -0.00002 0.00047 -0.00188 -0.00140 -3.12060 D4 -3.12639 -0.00001 0.00045 -0.00203 -0.00158 -3.12797 D5 -0.99690 0.00002 0.00040 -0.00159 -0.00119 -0.99809 D6 1.07048 -0.00001 0.00052 -0.00192 -0.00140 1.06908 D7 1.04714 -0.00002 0.00055 -0.00237 -0.00182 1.04533 D8 -3.10655 0.00001 0.00051 -0.00193 -0.00142 -3.10797 D9 -1.03917 -0.00002 0.00063 -0.00226 -0.00163 -1.04080 D10 1.07182 0.00001 -0.00027 -0.00161 -0.00188 1.06994 D11 -0.94666 -0.00001 -0.00027 -0.00203 -0.00230 -0.94896 D12 -3.03673 -0.00002 -0.00042 -0.00225 -0.00267 -3.03939 D13 -3.07728 0.00003 -0.00021 -0.00142 -0.00164 -3.07891 D14 1.18743 0.00000 -0.00021 -0.00185 -0.00206 1.18537 D15 -0.90263 -0.00001 -0.00036 -0.00206 -0.00243 -0.90506 D16 -1.05741 -0.00001 -0.00041 -0.00149 -0.00190 -1.05931 D17 -3.07589 -0.00004 -0.00041 -0.00192 -0.00233 -3.07821 D18 1.11723 -0.00005 -0.00056 -0.00213 -0.00269 1.11454 D19 1.23685 -0.00002 0.00026 -0.00094 -0.00068 1.23617 D20 -0.87233 -0.00001 0.00024 -0.00082 -0.00058 -0.87291 D21 -2.91324 0.00002 0.00045 -0.00105 -0.00060 -2.91384 D22 0.64349 0.00002 0.00049 0.00222 0.00271 0.64620 D23 -1.56958 0.00008 0.00070 0.00291 0.00360 -1.56597 D24 2.61768 0.00003 0.00045 0.00258 0.00304 2.62071 D25 2.81040 -0.00004 0.00028 0.00155 0.00183 2.81222 D26 0.59733 0.00003 0.00048 0.00224 0.00272 0.60005 D27 -1.49861 -0.00002 0.00024 0.00192 0.00216 -1.49645 D28 -1.43434 -0.00002 0.00033 0.00176 0.00209 -1.43226 D29 2.63577 0.00004 0.00053 0.00245 0.00298 2.63875 D30 0.53984 -0.00001 0.00029 0.00213 0.00242 0.54226 D31 1.10711 -0.00005 -0.00029 -0.00053 -0.00082 1.10629 D32 -0.97827 -0.00004 -0.00028 -0.00045 -0.00073 -0.97900 D33 -3.08075 -0.00004 -0.00031 -0.00041 -0.00072 -3.08147 D34 -1.10393 0.00001 -0.00005 -0.00003 -0.00009 -1.10401 D35 3.09388 0.00002 -0.00004 0.00005 0.00001 3.09389 D36 0.99140 0.00001 -0.00007 0.00009 0.00002 0.99141 D37 -3.12381 0.00002 0.00012 -0.00038 -0.00027 -3.12408 D38 1.07400 0.00003 0.00013 -0.00030 -0.00017 1.07382 D39 -1.02849 0.00002 0.00010 -0.00026 -0.00016 -1.02865 D40 -2.91701 -0.00005 0.00042 -0.00076 -0.00035 -2.91736 D41 -0.88030 0.00001 0.00038 -0.00053 -0.00015 -0.88045 D42 1.19847 0.00003 0.00027 -0.00056 -0.00029 1.19819 D43 -1.92912 -0.00001 0.00066 -0.00443 -0.00376 -1.93288 Item Value Threshold Converged? Maximum Force 0.000534 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.010524 0.001800 NO RMS Displacement 0.002873 0.001200 NO Predicted change in Energy=-9.888377D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.022014 2.523308 -0.143409 2 6 0 -2.307895 1.529797 0.201551 3 1 0 -2.400087 1.553717 1.288266 4 1 0 -3.278073 1.293403 -0.232166 5 6 0 -1.268634 0.507551 -0.221384 6 1 0 -1.173786 0.501102 -1.311628 7 6 0 0.091476 0.780083 0.404902 8 1 0 0.010717 0.723503 1.492774 9 1 0 0.355327 1.809216 0.156989 10 6 0 1.207228 -0.129138 -0.092092 11 1 0 1.085572 -0.338904 -1.156080 12 6 0 1.398301 -1.409505 0.688578 13 1 0 0.504194 -2.022298 0.599853 14 1 0 1.567191 -1.187972 1.742981 15 1 0 2.251544 -1.961796 0.300075 16 8 0 -1.624927 -0.810435 0.190275 17 8 0 -2.729228 -1.241541 -0.597347 18 1 0 -3.438494 -1.255805 0.052910 19 8 0 2.422827 0.684070 0.009485 20 8 0 3.423605 0.150288 -0.622743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089857 0.000000 3 H 1.769955 1.090880 0.000000 4 H 1.760178 1.088686 1.774919 0.000000 5 C 2.153355 1.517869 2.157242 2.157667 0.000000 6 H 2.484661 2.152703 3.061252 2.494194 1.094382 7 C 2.793979 2.521985 2.754401 3.467451 1.521975 8 H 3.169919 2.773685 2.557939 3.757172 2.149816 9 H 2.500383 2.678211 2.989544 3.690407 2.115360 10 C 4.179247 3.897997 4.213088 4.707565 2.559683 11 H 4.344519 4.104975 4.659040 4.749678 2.670660 12 C 5.278047 4.755269 4.854694 5.479230 3.408178 13 H 5.253256 4.547953 4.657965 5.098203 3.196480 14 H 5.496768 4.977808 4.843854 5.790942 3.843882 15 H 6.210969 5.743641 5.913799 6.438654 4.331425 16 O 3.373850 2.437880 2.719498 2.708778 1.426006 17 O 3.857498 2.914802 3.387821 2.619261 2.309547 18 H 4.040625 3.009971 3.240032 2.570110 2.809440 19 O 4.812773 4.809561 5.064787 5.738462 3.702883 20 O 5.959509 5.952529 6.287841 6.809680 4.722905 6 7 8 9 10 6 H 0.000000 7 C 2.150627 0.000000 8 H 3.052406 1.092331 0.000000 9 H 2.491222 1.090960 1.755521 0.000000 10 C 2.748399 1.522691 2.161119 2.131899 0.000000 11 H 2.415472 2.162642 3.049663 2.621417 1.091270 12 C 3.777152 2.565650 2.668678 3.424989 1.511719 13 H 3.582866 2.839310 2.929206 3.859895 2.134736 14 H 4.438081 2.800255 2.477691 3.600990 2.148999 15 H 4.516231 3.492102 3.695222 4.223345 2.145466 16 O 2.044351 2.349862 2.593222 3.284066 2.926602 17 O 2.442622 3.612179 3.967026 4.403479 4.121699 18 H 3.174522 4.090162 4.229411 4.878347 4.782586 19 O 3.835941 2.366594 2.831956 2.358446 1.466052 20 O 4.661935 3.543413 4.056081 3.574122 2.296083 11 12 13 14 15 11 H 0.000000 12 C 2.155632 0.000000 13 H 2.501022 1.087572 0.000000 14 H 3.058991 1.090580 1.769973 0.000000 15 H 2.472581 1.088110 1.773910 1.774575 0.000000 16 O 3.062975 3.122035 2.483853 3.569741 4.045333 17 O 3.959752 4.326466 3.535235 4.892772 5.111969 18 H 4.771743 4.880808 4.053572 5.283732 5.738993 19 O 2.047747 2.427732 3.369587 2.691034 2.667281 20 O 2.447480 2.873043 3.838988 3.291483 2.585773 16 17 18 19 20 16 O 0.000000 17 O 1.423264 0.000000 18 H 1.872498 0.962338 0.000000 19 O 4.318628 5.533525 6.174147 0.000000 20 O 5.203044 6.308343 7.037187 1.298534 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.010490 2.540084 -0.144267 2 6 0 -2.301766 1.547013 0.197429 3 1 0 -2.394672 1.568079 1.284142 4 1 0 -3.272818 1.316966 -0.237745 5 6 0 -1.267474 0.520708 -0.227854 6 1 0 -1.171819 0.517110 -1.318041 7 6 0 0.093542 0.784286 0.400294 8 1 0 0.011651 0.724792 1.487925 9 1 0 0.362898 1.812797 0.155737 10 6 0 1.204964 -0.129163 -0.098644 11 1 0 1.083047 -0.335037 -1.163361 12 6 0 1.388816 -1.412886 0.678240 13 1 0 0.491624 -2.020774 0.586959 14 1 0 1.558035 -1.195461 1.733444 15 1 0 2.239494 -1.968387 0.288690 16 8 0 -1.630890 -0.796673 0.179490 17 8 0 -2.736796 -1.219650 -0.610285 18 1 0 -3.446628 -1.232240 0.039389 19 8 0 2.424670 0.677436 0.006347 20 8 0 3.423164 0.140427 -0.626759 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1121219 0.7865143 0.6818849 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 489.8818596269 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 489.8701962107 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r025.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000338 0.000115 0.000043 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864785459 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000007992 -0.000009232 0.000011428 2 6 -0.000032798 -0.000013378 -0.000021230 3 1 0.000005063 -0.000007886 -0.000027723 4 1 0.000033273 -0.000004152 0.000017149 5 6 -0.000062442 0.000038892 0.000013856 6 1 -0.000000427 -0.000010093 0.000016267 7 6 -0.000014458 0.000015712 -0.000001964 8 1 0.000007904 -0.000000024 -0.000021549 9 1 -0.000012414 -0.000031573 -0.000007349 10 6 0.000066050 0.000008822 0.000009081 11 1 0.000004474 0.000021885 0.000017236 12 6 0.000010803 -0.000052805 0.000009037 13 1 0.000046344 0.000026089 0.000003601 14 1 0.000000707 -0.000004977 -0.000021921 15 1 -0.000012382 0.000014857 0.000014366 16 8 -0.000017397 -0.000016574 0.000037489 17 8 -0.000074468 0.000017395 0.000005585 18 1 0.000098983 0.000034650 -0.000038865 19 8 -0.000073101 -0.000019180 -0.000000628 20 8 0.000018295 -0.000008426 -0.000013866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098983 RMS 0.000029251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147234 RMS 0.000032426 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.50D-07 DEPred=-9.89D-07 R= 6.58D-01 Trust test= 6.58D-01 RLast= 1.22D-02 DXMaxT set to 4.81D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00323 0.00366 0.00422 0.00500 0.00558 Eigenvalues --- 0.00665 0.01138 0.03496 0.04082 0.04438 Eigenvalues --- 0.04828 0.04899 0.05095 0.05603 0.05694 Eigenvalues --- 0.05756 0.05852 0.07503 0.07995 0.08575 Eigenvalues --- 0.12443 0.15634 0.15803 0.16000 0.16000 Eigenvalues --- 0.16003 0.16014 0.16269 0.16882 0.17313 Eigenvalues --- 0.19600 0.20729 0.23716 0.24850 0.28209 Eigenvalues --- 0.29217 0.29922 0.30784 0.31832 0.33877 Eigenvalues --- 0.33930 0.34026 0.34027 0.34077 0.34141 Eigenvalues --- 0.34317 0.34335 0.34464 0.35247 0.36417 Eigenvalues --- 0.37996 0.42758 0.50064 0.54044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.97086461D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71398 0.25372 0.03122 0.00108 Iteration 1 RMS(Cart)= 0.00154621 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05953 -0.00001 -0.00002 0.00001 -0.00001 2.05952 R2 2.06147 -0.00003 0.00000 -0.00007 -0.00007 2.06140 R3 2.05732 -0.00004 -0.00004 -0.00001 -0.00005 2.05726 R4 2.86836 -0.00004 0.00004 -0.00016 -0.00012 2.86824 R5 2.06808 -0.00002 0.00003 -0.00009 -0.00006 2.06802 R6 2.87612 0.00003 0.00004 0.00000 0.00004 2.87616 R7 2.69476 -0.00003 -0.00008 0.00007 -0.00001 2.69475 R8 2.06421 -0.00002 0.00001 -0.00008 -0.00006 2.06414 R9 2.06162 -0.00003 -0.00002 -0.00004 -0.00006 2.06156 R10 2.87747 0.00005 -0.00003 0.00019 0.00016 2.87763 R11 2.06220 -0.00002 0.00002 -0.00009 -0.00007 2.06213 R12 2.85674 0.00002 0.00006 -0.00005 0.00001 2.85675 R13 2.77044 -0.00006 -0.00003 -0.00005 -0.00008 2.77036 R14 2.05521 -0.00005 -0.00003 -0.00007 -0.00009 2.05512 R15 2.06090 -0.00002 -0.00001 -0.00004 -0.00005 2.06085 R16 2.05623 -0.00002 0.00000 -0.00005 -0.00005 2.05618 R17 2.68958 -0.00002 -0.00008 0.00013 0.00005 2.68963 R18 1.81856 -0.00010 -0.00007 -0.00004 -0.00011 1.81845 R19 2.45387 0.00002 -0.00032 0.00056 0.00024 2.45411 A1 1.89388 0.00000 -0.00004 0.00006 0.00002 1.89390 A2 1.88137 0.00001 0.00009 -0.00005 0.00005 1.88141 A3 1.92425 0.00000 0.00005 -0.00009 -0.00003 1.92422 A4 1.90320 0.00001 -0.00004 0.00005 0.00002 1.90322 A5 1.92859 -0.00001 0.00000 -0.00008 -0.00008 1.92851 A6 1.93148 -0.00001 -0.00008 0.00010 0.00003 1.93150 A7 1.91866 0.00001 0.00002 -0.00011 -0.00008 1.91858 A8 1.95693 0.00000 -0.00001 0.00008 0.00006 1.95700 A9 1.95083 -0.00004 -0.00001 -0.00010 -0.00011 1.95072 A10 1.91086 -0.00001 -0.00010 0.00008 -0.00002 1.91084 A11 1.87947 -0.00001 0.00003 -0.00014 -0.00011 1.87936 A12 1.84418 0.00006 0.00008 0.00019 0.00026 1.84444 A13 1.91184 -0.00002 0.00006 0.00001 0.00007 1.91191 A14 1.86663 -0.00005 -0.00014 -0.00009 -0.00023 1.86640 A15 1.99719 0.00012 0.00009 0.00027 0.00036 1.99755 A16 1.86822 0.00002 -0.00007 0.00008 0.00001 1.86823 A17 1.92656 -0.00003 0.00005 -0.00002 0.00003 1.92659 A18 1.88798 -0.00004 -0.00001 -0.00026 -0.00027 1.88770 A19 1.92978 -0.00002 -0.00002 -0.00005 -0.00007 1.92971 A20 2.01506 0.00006 0.00011 0.00008 0.00019 2.01525 A21 1.82734 -0.00003 -0.00004 0.00000 -0.00004 1.82730 A22 1.93348 0.00000 0.00008 -0.00005 0.00004 1.93352 A23 1.84067 0.00000 -0.00006 -0.00009 -0.00015 1.84053 A24 1.90627 -0.00002 -0.00010 0.00010 0.00000 1.90627 A25 1.90835 0.00001 0.00010 -0.00012 -0.00002 1.90833 A26 1.92496 0.00000 0.00003 -0.00006 -0.00003 1.92493 A27 1.92263 0.00000 0.00005 -0.00007 -0.00003 1.92260 A28 1.89721 0.00000 -0.00005 0.00009 0.00004 1.89725 A29 1.90662 0.00000 -0.00010 0.00017 0.00007 1.90669 A30 1.90378 0.00000 -0.00003 0.00000 -0.00003 1.90376 A31 1.89027 -0.00015 -0.00010 -0.00023 -0.00033 1.88994 A32 1.77462 -0.00008 -0.00007 -0.00023 -0.00030 1.77432 A33 1.95766 0.00000 -0.00002 0.00015 0.00012 1.95778 D1 -1.03446 -0.00001 0.00055 -0.00126 -0.00071 -1.03517 D2 1.09542 -0.00002 0.00044 -0.00118 -0.00074 1.09468 D3 -3.12060 0.00002 0.00051 -0.00096 -0.00044 -3.12104 D4 -3.12797 -0.00001 0.00056 -0.00123 -0.00067 -3.12864 D5 -0.99809 -0.00002 0.00045 -0.00115 -0.00070 -0.99879 D6 1.06908 0.00002 0.00052 -0.00092 -0.00040 1.06868 D7 1.04533 0.00000 0.00066 -0.00131 -0.00065 1.04467 D8 -3.10797 -0.00001 0.00054 -0.00123 -0.00069 -3.10866 D9 -1.04080 0.00003 0.00062 -0.00101 -0.00039 -1.04119 D10 1.06994 -0.00001 0.00044 0.00014 0.00058 1.07052 D11 -0.94896 0.00000 0.00056 0.00010 0.00066 -0.94831 D12 -3.03939 0.00001 0.00062 0.00032 0.00094 -3.03845 D13 -3.07891 -0.00001 0.00039 0.00012 0.00051 -3.07840 D14 1.18537 0.00000 0.00051 0.00007 0.00058 1.18595 D15 -0.90506 0.00001 0.00057 0.00030 0.00087 -0.90419 D16 -1.05931 0.00000 0.00041 0.00010 0.00051 -1.05880 D17 -3.07821 0.00002 0.00053 0.00005 0.00059 -3.07763 D18 1.11454 0.00003 0.00059 0.00028 0.00087 1.11541 D19 1.23617 -0.00001 0.00026 -0.00091 -0.00065 1.23552 D20 -0.87291 0.00000 0.00022 -0.00063 -0.00041 -0.87332 D21 -2.91384 -0.00001 0.00028 -0.00075 -0.00047 -2.91431 D22 0.64620 -0.00001 -0.00062 -0.00045 -0.00106 0.64514 D23 -1.56597 -0.00003 -0.00081 -0.00041 -0.00121 -1.56719 D24 2.62071 -0.00003 -0.00071 -0.00058 -0.00129 2.61943 D25 2.81222 0.00002 -0.00043 -0.00025 -0.00067 2.81155 D26 0.60005 0.00000 -0.00062 -0.00021 -0.00083 0.59922 D27 -1.49645 0.00000 -0.00052 -0.00038 -0.00090 -1.49735 D28 -1.43226 0.00001 -0.00049 -0.00032 -0.00080 -1.43306 D29 2.63875 -0.00002 -0.00068 -0.00028 -0.00095 2.63780 D30 0.54226 -0.00001 -0.00058 -0.00045 -0.00103 0.54123 D31 1.10629 0.00001 0.00015 0.00004 0.00019 1.10647 D32 -0.97900 0.00001 0.00013 0.00004 0.00017 -0.97883 D33 -3.08147 0.00001 0.00012 0.00013 0.00024 -3.08123 D34 -1.10401 -0.00001 0.00001 0.00008 0.00009 -1.10392 D35 3.09389 -0.00001 -0.00001 0.00008 0.00007 3.09396 D36 0.99141 0.00000 -0.00002 0.00017 0.00015 0.99156 D37 -3.12408 0.00000 0.00010 0.00015 0.00025 -3.12383 D38 1.07382 0.00000 0.00007 0.00016 0.00023 1.07406 D39 -1.02865 0.00000 0.00006 0.00025 0.00031 -1.02834 D40 -2.91736 0.00003 0.00019 0.00005 0.00024 -2.91712 D41 -0.88045 -0.00001 0.00013 -0.00005 0.00008 -0.88037 D42 1.19819 -0.00002 0.00014 -0.00010 0.00004 1.19823 D43 -1.93288 0.00004 0.00152 0.00244 0.00395 -1.92893 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.009067 0.001800 NO RMS Displacement 0.001546 0.001200 NO Predicted change in Energy=-2.729616D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.021335 2.522941 -0.143241 2 6 0 -2.308004 1.529485 0.201207 3 1 0 -2.400935 1.553089 1.287830 4 1 0 -3.277959 1.293703 -0.233268 5 6 0 -1.268964 0.506893 -0.221215 6 1 0 -1.173857 0.500285 -1.311404 7 6 0 0.091110 0.779084 0.405355 8 1 0 0.010276 0.722170 1.493169 9 1 0 0.354836 1.808293 0.157764 10 6 0 1.207356 -0.129551 -0.091852 11 1 0 1.085430 -0.339560 -1.155721 12 6 0 1.399880 -1.409621 0.688964 13 1 0 0.506336 -2.023205 0.600642 14 1 0 1.568947 -1.187730 1.743236 15 1 0 2.253513 -1.961126 0.300277 16 8 0 -1.626079 -0.810899 0.190337 17 8 0 -2.730767 -1.240794 -0.597451 18 1 0 -3.440634 -1.251007 0.052143 19 8 0 2.422338 0.684608 0.008883 20 8 0 3.423357 0.151585 -0.623864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089853 0.000000 3 H 1.769936 1.090845 0.000000 4 H 1.760181 1.088658 1.774878 0.000000 5 C 2.153275 1.517808 2.157105 2.157609 0.000000 6 H 2.484746 2.152565 3.061068 2.493820 1.094350 7 C 2.793638 2.522008 2.754657 3.467462 1.521998 8 H 3.169867 2.774048 2.558619 3.757622 2.149863 9 H 2.499502 2.677749 2.989390 3.689839 2.115181 10 C 4.178852 3.898210 4.213617 4.707834 2.560069 11 H 4.344078 4.104873 4.659164 4.749487 2.670759 12 C 5.278477 4.756538 4.856181 5.480935 3.409425 13 H 5.254515 4.549908 4.659864 5.100801 3.198208 14 H 5.497090 4.979143 4.845560 5.792804 3.845068 15 H 6.211110 5.744704 5.915138 6.440168 4.332541 16 O 3.373721 2.437733 2.719069 2.708782 1.426002 17 O 3.856852 2.913938 3.386571 2.618344 2.309293 18 H 4.036740 3.006028 3.235869 2.565827 2.807327 19 O 4.811324 4.809048 5.064971 5.737859 3.702733 20 O 5.958103 5.952130 6.288177 6.809158 4.722948 6 7 8 9 10 6 H 0.000000 7 C 2.150612 0.000000 8 H 3.052382 1.092297 0.000000 9 H 2.491233 1.090928 1.755475 0.000000 10 C 2.748486 1.522774 2.161185 2.131746 0.000000 11 H 2.415358 2.162637 3.049565 2.621504 1.091232 12 C 3.778007 2.565881 2.668760 3.424801 1.511726 13 H 3.584267 2.839608 2.929123 3.859983 2.134690 14 H 4.438828 2.800408 2.477843 3.600548 2.148962 15 H 4.516960 3.492246 3.695292 4.223009 2.145431 16 O 2.044244 2.350110 2.593324 3.284091 2.927835 17 O 2.442346 3.612273 3.967019 4.403207 4.123021 18 H 3.172469 4.088917 4.228328 4.876070 4.783534 19 O 3.835329 2.366589 2.832413 2.357838 1.466010 20 O 4.661403 3.543574 4.056664 3.573716 2.296243 11 12 13 14 15 11 H 0.000000 12 C 2.155637 0.000000 13 H 2.500964 1.087524 0.000000 14 H 3.058943 1.090554 1.769938 0.000000 15 H 2.472615 1.088083 1.773894 1.774514 0.000000 16 O 3.063708 3.124664 2.487012 3.572350 4.048004 17 O 3.960713 4.329620 3.539270 4.895832 5.115451 18 H 4.772307 4.884800 4.059028 5.287693 5.743618 19 O 2.047571 2.427699 3.369494 2.691078 2.667081 20 O 2.447447 2.873210 3.839028 3.291771 2.585753 16 17 18 19 20 16 O 0.000000 17 O 1.423291 0.000000 18 H 1.872272 0.962282 0.000000 19 O 4.319623 5.534375 6.174375 0.000000 20 O 5.204430 6.309727 7.038367 1.298661 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.009338 2.539900 -0.143010 2 6 0 -2.301490 1.546774 0.197762 3 1 0 -2.395163 1.567095 1.284388 4 1 0 -3.272323 1.317595 -0.238285 5 6 0 -1.267494 0.520213 -0.227400 6 1 0 -1.171554 0.516887 -1.317532 7 6 0 0.093489 0.783084 0.401170 8 1 0 0.011491 0.722821 1.488717 9 1 0 0.362809 1.811748 0.157361 10 6 0 1.205348 -0.129668 -0.098320 11 1 0 1.083170 -0.335342 -1.163007 12 6 0 1.390531 -1.413432 0.678194 13 1 0 0.493850 -2.022007 0.587046 14 1 0 1.559920 -1.196091 1.733362 15 1 0 2.241568 -1.968059 0.288260 16 8 0 -1.631846 -0.797107 0.179293 17 8 0 -2.738147 -1.218461 -0.610844 18 1 0 -3.448575 -1.227200 0.038158 19 8 0 2.424505 0.677747 0.006189 20 8 0 3.423217 0.141674 -0.627626 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1125898 0.7861773 0.6817163 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 489.8517826507 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 489.8401191243 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r025.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000226 -0.000044 0.000000 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864785660 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002621 -0.000006664 0.000010838 2 6 -0.000010257 0.000015441 -0.000005056 3 1 -0.000000017 0.000002325 -0.000000688 4 1 0.000017499 0.000003049 0.000007398 5 6 0.000005989 0.000005232 -0.000001067 6 1 0.000010097 -0.000004139 -0.000004443 7 6 -0.000002202 0.000004976 -0.000013269 8 1 0.000002085 -0.000001394 -0.000001320 9 1 -0.000003532 -0.000006545 0.000000917 10 6 0.000042690 0.000008562 -0.000013407 11 1 -0.000010086 0.000002138 -0.000004146 12 6 0.000000016 0.000002592 0.000005828 13 1 0.000001356 -0.000001093 0.000001174 14 1 -0.000000890 -0.000005097 -0.000004730 15 1 -0.000007202 -0.000000600 0.000003183 16 8 0.000000813 -0.000008018 -0.000009560 17 8 -0.000010984 -0.000002459 0.000042263 18 1 0.000021227 -0.000006279 -0.000027990 19 8 0.000040991 -0.000027621 -0.000030103 20 8 -0.000094973 0.000025593 0.000044180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094973 RMS 0.000019175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000105279 RMS 0.000016352 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.01D-07 DEPred=-2.73D-07 R= 7.35D-01 Trust test= 7.35D-01 RLast= 5.86D-03 DXMaxT set to 4.81D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00322 0.00339 0.00429 0.00502 0.00558 Eigenvalues --- 0.00682 0.01169 0.03501 0.04103 0.04444 Eigenvalues --- 0.04819 0.04901 0.05160 0.05603 0.05692 Eigenvalues --- 0.05764 0.05851 0.07695 0.07965 0.08579 Eigenvalues --- 0.12461 0.15603 0.15974 0.16000 0.16003 Eigenvalues --- 0.16006 0.16076 0.16556 0.16976 0.17322 Eigenvalues --- 0.19612 0.20698 0.24493 0.25812 0.28225 Eigenvalues --- 0.29696 0.30602 0.30738 0.32902 0.33826 Eigenvalues --- 0.33877 0.34000 0.34031 0.34077 0.34139 Eigenvalues --- 0.34315 0.34328 0.34523 0.35232 0.35718 Eigenvalues --- 0.38039 0.42859 0.52508 0.58278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.95251713D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71412 0.20541 0.06727 0.01238 0.00083 Iteration 1 RMS(Cart)= 0.00032061 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05952 -0.00001 -0.00001 -0.00002 -0.00003 2.05950 R2 2.06140 0.00000 0.00002 -0.00003 -0.00001 2.06139 R3 2.05726 -0.00002 0.00000 -0.00005 -0.00005 2.05721 R4 2.86824 0.00001 0.00004 -0.00002 0.00002 2.86826 R5 2.06802 0.00001 0.00002 -0.00001 0.00001 2.06803 R6 2.87616 -0.00003 0.00000 -0.00006 -0.00007 2.87609 R7 2.69475 0.00001 -0.00002 0.00003 0.00001 2.69476 R8 2.06414 0.00000 0.00002 -0.00003 -0.00001 2.06413 R9 2.06156 -0.00001 0.00001 -0.00003 -0.00002 2.06153 R10 2.87763 -0.00002 -0.00006 0.00001 -0.00004 2.87758 R11 2.06213 0.00000 0.00002 -0.00002 0.00001 2.06214 R12 2.85675 0.00001 0.00001 0.00002 0.00003 2.85678 R13 2.77036 -0.00005 0.00002 -0.00014 -0.00012 2.77024 R14 2.05512 0.00000 0.00002 -0.00003 -0.00001 2.05511 R15 2.06085 -0.00001 0.00001 -0.00003 -0.00002 2.06083 R16 2.05618 -0.00001 0.00001 -0.00003 -0.00002 2.05616 R17 2.68963 -0.00001 -0.00004 -0.00002 -0.00006 2.68957 R18 1.81845 -0.00003 0.00000 -0.00007 -0.00007 1.81838 R19 2.45411 -0.00011 -0.00016 0.00001 -0.00015 2.45396 A1 1.89390 -0.00001 -0.00002 -0.00002 -0.00004 1.89386 A2 1.88141 0.00000 0.00002 0.00001 0.00002 1.88144 A3 1.92422 0.00001 0.00002 0.00000 0.00003 1.92425 A4 1.90322 0.00000 -0.00002 0.00001 0.00000 1.90321 A5 1.92851 0.00000 0.00002 -0.00003 -0.00001 1.92850 A6 1.93150 0.00000 -0.00003 0.00003 0.00000 1.93150 A7 1.91858 0.00001 0.00003 0.00005 0.00009 1.91867 A8 1.95700 -0.00001 -0.00002 -0.00002 -0.00003 1.95696 A9 1.95072 0.00002 0.00003 0.00005 0.00008 1.95080 A10 1.91084 0.00000 -0.00003 -0.00004 -0.00006 1.91078 A11 1.87936 0.00000 0.00004 -0.00003 0.00000 1.87936 A12 1.84444 -0.00002 -0.00005 -0.00002 -0.00008 1.84437 A13 1.91191 0.00001 -0.00001 0.00001 0.00000 1.91191 A14 1.86640 0.00001 0.00003 -0.00002 0.00002 1.86641 A15 1.99755 -0.00003 -0.00008 0.00003 -0.00005 1.99750 A16 1.86823 0.00000 -0.00002 0.00004 0.00002 1.86825 A17 1.92659 0.00000 0.00001 -0.00003 -0.00002 1.92656 A18 1.88770 0.00001 0.00008 -0.00004 0.00004 1.88774 A19 1.92971 0.00000 0.00001 -0.00007 -0.00006 1.92965 A20 2.01525 -0.00001 -0.00003 0.00001 -0.00002 2.01524 A21 1.82730 -0.00001 0.00001 -0.00005 -0.00004 1.82726 A22 1.93352 0.00000 0.00001 0.00002 0.00003 1.93355 A23 1.84053 0.00000 0.00002 0.00003 0.00005 1.84058 A24 1.90627 0.00001 -0.00003 0.00007 0.00004 1.90631 A25 1.90833 0.00000 0.00004 -0.00003 0.00001 1.90834 A26 1.92493 0.00001 0.00002 0.00001 0.00003 1.92496 A27 1.92260 0.00001 0.00002 0.00001 0.00003 1.92263 A28 1.89725 0.00000 -0.00002 0.00000 -0.00002 1.89722 A29 1.90669 0.00000 -0.00005 0.00002 -0.00003 1.90666 A30 1.90376 0.00000 0.00000 -0.00001 -0.00001 1.90374 A31 1.88994 0.00003 0.00006 0.00002 0.00008 1.89002 A32 1.77432 0.00002 0.00006 0.00001 0.00007 1.77439 A33 1.95778 -0.00006 -0.00003 -0.00010 -0.00014 1.95765 D1 -1.03517 0.00000 0.00037 -0.00056 -0.00019 -1.03536 D2 1.09468 0.00000 0.00035 -0.00058 -0.00024 1.09444 D3 -3.12104 -0.00001 0.00029 -0.00059 -0.00030 -3.12134 D4 -3.12864 0.00000 0.00036 -0.00051 -0.00015 -3.12879 D5 -0.99879 0.00000 0.00034 -0.00054 -0.00020 -0.99899 D6 1.06868 -0.00001 0.00028 -0.00054 -0.00026 1.06842 D7 1.04467 0.00000 0.00039 -0.00053 -0.00014 1.04453 D8 -3.10866 0.00000 0.00037 -0.00055 -0.00019 -3.10885 D9 -1.04119 -0.00001 0.00030 -0.00056 -0.00025 -1.04145 D10 1.07052 0.00000 -0.00005 -0.00014 -0.00019 1.07033 D11 -0.94831 0.00000 -0.00004 -0.00018 -0.00022 -0.94853 D12 -3.03845 0.00000 -0.00011 -0.00015 -0.00026 -3.03871 D13 -3.07840 0.00001 -0.00004 -0.00011 -0.00015 -3.07856 D14 1.18595 0.00000 -0.00003 -0.00015 -0.00018 1.18577 D15 -0.90419 0.00000 -0.00010 -0.00012 -0.00022 -0.90441 D16 -1.05880 0.00000 -0.00004 -0.00018 -0.00022 -1.05902 D17 -3.07763 -0.00001 -0.00003 -0.00022 -0.00025 -3.07788 D18 1.11541 -0.00001 -0.00010 -0.00018 -0.00028 1.11513 D19 1.23552 0.00001 0.00027 0.00005 0.00032 1.23583 D20 -0.87332 -0.00001 0.00019 -0.00003 0.00016 -0.87316 D21 -2.91431 0.00001 0.00023 0.00004 0.00027 -2.91404 D22 0.64514 0.00000 0.00015 0.00005 0.00019 0.64533 D23 -1.56719 0.00001 0.00014 0.00007 0.00021 -1.56697 D24 2.61943 0.00000 0.00018 0.00002 0.00020 2.61963 D25 2.81155 0.00000 0.00008 0.00006 0.00014 2.81169 D26 0.59922 0.00000 0.00008 0.00009 0.00017 0.59939 D27 -1.49735 0.00000 0.00012 0.00004 0.00016 -1.49719 D28 -1.43306 0.00000 0.00010 0.00007 0.00017 -1.43288 D29 2.63780 0.00000 0.00010 0.00009 0.00019 2.63800 D30 0.54123 0.00000 0.00014 0.00005 0.00019 0.54141 D31 1.10647 0.00000 -0.00002 -0.00002 -0.00004 1.10643 D32 -0.97883 0.00000 -0.00002 -0.00001 -0.00003 -0.97886 D33 -3.08123 0.00000 -0.00005 -0.00001 -0.00005 -3.08128 D34 -1.10392 0.00000 -0.00002 0.00005 0.00003 -1.10390 D35 3.09396 0.00001 -0.00002 0.00006 0.00003 3.09399 D36 0.99156 0.00000 -0.00005 0.00006 0.00001 0.99157 D37 -3.12383 -0.00001 -0.00004 -0.00004 -0.00008 -3.12390 D38 1.07406 -0.00001 -0.00004 -0.00003 -0.00007 1.07399 D39 -1.02834 -0.00001 -0.00007 -0.00002 -0.00009 -1.02843 D40 -2.91712 0.00000 0.00000 0.00004 0.00004 -2.91708 D41 -0.88037 0.00000 0.00003 -0.00005 -0.00002 -0.88039 D42 1.19823 0.00001 0.00004 0.00003 0.00006 1.19829 D43 -1.92893 -0.00001 -0.00068 0.00031 -0.00037 -1.92930 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001512 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-3.627798D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5178 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0944 -DE/DX = 0.0 ! ! R6 R(5,7) 1.522 -DE/DX = 0.0 ! ! R7 R(5,16) 1.426 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0923 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0909 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5228 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0912 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5117 -DE/DX = 0.0 ! ! R13 R(10,19) 1.466 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0875 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0906 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0881 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4233 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9623 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2987 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.5125 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.797 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2498 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0463 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4954 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.667 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9265 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.1278 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.7678 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.4831 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.6795 -DE/DX = 0.0 ! ! A12 A(7,5,16) 105.6787 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.5444 -DE/DX = 0.0 ! ! A14 A(5,7,9) 106.9367 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.4512 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.0419 -DE/DX = 0.0 ! ! A17 A(8,7,10) 110.3852 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.1574 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.5643 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.4656 -DE/DX = 0.0 ! ! A21 A(7,10,19) 104.6965 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.7827 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.4544 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.2212 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.3392 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.2904 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.157 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.7043 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.2452 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.0771 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.2855 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.6611 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.1728 -DE/DX = -0.0001 ! ! D1 D(1,2,5,6) -59.311 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 62.7205 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -178.8223 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -179.2579 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -57.2264 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 61.2308 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 59.8553 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -178.1132 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -59.656 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 61.3364 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -54.3339 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -174.0905 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -176.3795 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 67.9502 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -51.8065 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -60.6648 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -176.3351 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 63.9082 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 70.7899 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -50.0377 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -166.9778 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 36.9637 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -89.7932 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 150.082 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 161.0899 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 34.3329 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -85.7919 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -82.1082 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 151.1348 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 31.01 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 63.3962 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -56.0827 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -176.5413 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -63.2502 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 177.2709 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 56.8123 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -178.9822 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 61.5389 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -58.9197 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -167.1386 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -50.4416 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 68.6534 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -110.5194 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.021335 2.522941 -0.143241 2 6 0 -2.308004 1.529485 0.201207 3 1 0 -2.400935 1.553089 1.287830 4 1 0 -3.277959 1.293703 -0.233268 5 6 0 -1.268964 0.506893 -0.221215 6 1 0 -1.173857 0.500285 -1.311404 7 6 0 0.091110 0.779084 0.405355 8 1 0 0.010276 0.722170 1.493169 9 1 0 0.354836 1.808293 0.157764 10 6 0 1.207356 -0.129551 -0.091852 11 1 0 1.085430 -0.339560 -1.155721 12 6 0 1.399880 -1.409621 0.688964 13 1 0 0.506336 -2.023205 0.600642 14 1 0 1.568947 -1.187730 1.743236 15 1 0 2.253513 -1.961126 0.300277 16 8 0 -1.626079 -0.810899 0.190337 17 8 0 -2.730767 -1.240794 -0.597451 18 1 0 -3.440634 -1.251007 0.052143 19 8 0 2.422338 0.684608 0.008883 20 8 0 3.423357 0.151585 -0.623864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089853 0.000000 3 H 1.769936 1.090845 0.000000 4 H 1.760181 1.088658 1.774878 0.000000 5 C 2.153275 1.517808 2.157105 2.157609 0.000000 6 H 2.484746 2.152565 3.061068 2.493820 1.094350 7 C 2.793638 2.522008 2.754657 3.467462 1.521998 8 H 3.169867 2.774048 2.558619 3.757622 2.149863 9 H 2.499502 2.677749 2.989390 3.689839 2.115181 10 C 4.178852 3.898210 4.213617 4.707834 2.560069 11 H 4.344078 4.104873 4.659164 4.749487 2.670759 12 C 5.278477 4.756538 4.856181 5.480935 3.409425 13 H 5.254515 4.549908 4.659864 5.100801 3.198208 14 H 5.497090 4.979143 4.845560 5.792804 3.845068 15 H 6.211110 5.744704 5.915138 6.440168 4.332541 16 O 3.373721 2.437733 2.719069 2.708782 1.426002 17 O 3.856852 2.913938 3.386571 2.618344 2.309293 18 H 4.036740 3.006028 3.235869 2.565827 2.807327 19 O 4.811324 4.809048 5.064971 5.737859 3.702733 20 O 5.958103 5.952130 6.288177 6.809158 4.722948 6 7 8 9 10 6 H 0.000000 7 C 2.150612 0.000000 8 H 3.052382 1.092297 0.000000 9 H 2.491233 1.090928 1.755475 0.000000 10 C 2.748486 1.522774 2.161185 2.131746 0.000000 11 H 2.415358 2.162637 3.049565 2.621504 1.091232 12 C 3.778007 2.565881 2.668760 3.424801 1.511726 13 H 3.584267 2.839608 2.929123 3.859983 2.134690 14 H 4.438828 2.800408 2.477843 3.600548 2.148962 15 H 4.516960 3.492246 3.695292 4.223009 2.145431 16 O 2.044244 2.350110 2.593324 3.284091 2.927835 17 O 2.442346 3.612273 3.967019 4.403207 4.123021 18 H 3.172469 4.088917 4.228328 4.876070 4.783534 19 O 3.835329 2.366589 2.832413 2.357838 1.466010 20 O 4.661403 3.543574 4.056664 3.573716 2.296243 11 12 13 14 15 11 H 0.000000 12 C 2.155637 0.000000 13 H 2.500964 1.087524 0.000000 14 H 3.058943 1.090554 1.769938 0.000000 15 H 2.472615 1.088083 1.773894 1.774514 0.000000 16 O 3.063708 3.124664 2.487012 3.572350 4.048004 17 O 3.960713 4.329620 3.539270 4.895832 5.115451 18 H 4.772307 4.884800 4.059028 5.287693 5.743618 19 O 2.047571 2.427699 3.369494 2.691078 2.667081 20 O 2.447447 2.873210 3.839028 3.291771 2.585753 16 17 18 19 20 16 O 0.000000 17 O 1.423291 0.000000 18 H 1.872272 0.962282 0.000000 19 O 4.319623 5.534375 6.174375 0.000000 20 O 5.204430 6.309727 7.038367 1.298661 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.009338 2.539900 -0.143010 2 6 0 -2.301490 1.546774 0.197762 3 1 0 -2.395163 1.567095 1.284388 4 1 0 -3.272323 1.317595 -0.238285 5 6 0 -1.267494 0.520213 -0.227400 6 1 0 -1.171554 0.516887 -1.317532 7 6 0 0.093489 0.783084 0.401170 8 1 0 0.011491 0.722821 1.488717 9 1 0 0.362809 1.811748 0.157361 10 6 0 1.205348 -0.129668 -0.098320 11 1 0 1.083170 -0.335342 -1.163007 12 6 0 1.390531 -1.413432 0.678194 13 1 0 0.493850 -2.022007 0.587046 14 1 0 1.559920 -1.196091 1.733362 15 1 0 2.241568 -1.968059 0.288260 16 8 0 -1.631846 -0.797107 0.179293 17 8 0 -2.738147 -1.218461 -0.610844 18 1 0 -3.448575 -1.227200 0.038158 19 8 0 2.424505 0.677747 0.006189 20 8 0 3.423217 0.141674 -0.627626 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1125898 0.7861773 0.6817163 ********************************************************************** 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 -- -19.36872 -19.32380 -19.32106 -19.31752 -10.35782 Alpha occ. eigenvalues -- -10.35695 -10.30556 -10.28971 -10.28043 -1.30416 Alpha occ. eigenvalues -- -1.24828 -1.03500 -0.98904 -0.88995 -0.85458 Alpha occ. eigenvalues -- -0.80490 -0.71426 -0.69574 -0.65016 -0.62112 Alpha occ. eigenvalues -- -0.59479 -0.59233 -0.57142 -0.55892 -0.53268 Alpha occ. eigenvalues -- -0.52702 -0.49654 -0.48703 -0.47815 -0.47238 Alpha occ. eigenvalues -- -0.45691 -0.44070 -0.43426 -0.40370 -0.36627 Alpha occ. eigenvalues -- -0.36296 -0.35983 Alpha virt. eigenvalues -- 0.02541 0.03651 0.03696 0.04120 0.05280 Alpha virt. eigenvalues -- 0.05662 0.05750 0.06341 0.07441 0.07838 Alpha virt. eigenvalues -- 0.08006 0.09186 0.10276 0.10704 0.11128 Alpha virt. eigenvalues -- 0.11562 0.11777 0.12191 0.13117 0.13292 Alpha virt. eigenvalues -- 0.13875 0.13969 0.14525 0.14820 0.15334 Alpha virt. eigenvalues -- 0.15440 0.15935 0.16670 0.16786 0.17113 Alpha virt. eigenvalues -- 0.18262 0.18717 0.18977 0.19382 0.20232 Alpha virt. eigenvalues -- 0.20862 0.21687 0.22279 0.22635 0.23369 Alpha virt. eigenvalues -- 0.23834 0.24154 0.24666 0.25137 0.25591 Alpha virt. eigenvalues -- 0.25705 0.26244 0.26504 0.26860 0.27194 Alpha virt. eigenvalues -- 0.28469 0.28647 0.28992 0.30042 0.30753 Alpha virt. eigenvalues -- 0.31393 0.31857 0.31978 0.32707 0.33784 Alpha virt. eigenvalues -- 0.33856 0.34115 0.34561 0.35092 0.35659 Alpha virt. eigenvalues -- 0.35736 0.36607 0.37081 0.37468 0.37833 Alpha virt. eigenvalues -- 0.38202 0.38543 0.38768 0.39620 0.40265 Alpha virt. eigenvalues -- 0.40735 0.41106 0.41449 0.41830 0.42839 Alpha virt. eigenvalues -- 0.43221 0.43613 0.43846 0.44003 0.44693 Alpha virt. eigenvalues -- 0.44750 0.45570 0.45954 0.46145 0.47086 Alpha virt. eigenvalues -- 0.47340 0.47933 0.48267 0.49124 0.49682 Alpha virt. eigenvalues -- 0.50289 0.51245 0.51594 0.51905 0.52406 Alpha virt. eigenvalues -- 0.53120 0.53669 0.54364 0.55126 0.55778 Alpha virt. eigenvalues -- 0.56393 0.57254 0.57538 0.58184 0.58419 Alpha virt. eigenvalues -- 0.59155 0.59565 0.60623 0.60729 0.61440 Alpha virt. eigenvalues -- 0.62573 0.62966 0.63732 0.63881 0.64587 Alpha virt. eigenvalues -- 0.66173 0.67067 0.67339 0.67883 0.69714 Alpha virt. eigenvalues -- 0.70247 0.71277 0.72162 0.72251 0.73160 Alpha virt. eigenvalues -- 0.73909 0.74266 0.74685 0.75500 0.75700 Alpha virt. eigenvalues -- 0.76171 0.76682 0.78401 0.79178 0.79765 Alpha virt. eigenvalues -- 0.80562 0.81119 0.81485 0.81883 0.82142 Alpha virt. eigenvalues -- 0.82792 0.83042 0.84560 0.85239 0.85386 Alpha virt. eigenvalues -- 0.86032 0.86755 0.87566 0.87784 0.88772 Alpha virt. eigenvalues -- 0.89098 0.89834 0.90543 0.91085 0.91547 Alpha virt. eigenvalues -- 0.91857 0.92945 0.93379 0.94028 0.94408 Alpha virt. eigenvalues -- 0.94640 0.96055 0.96303 0.96956 0.97788 Alpha virt. eigenvalues -- 0.98515 0.98736 0.99026 1.00450 1.00995 Alpha virt. eigenvalues -- 1.01638 1.01852 1.02346 1.03252 1.04240 Alpha virt. eigenvalues -- 1.04338 1.05105 1.05292 1.06573 1.07680 Alpha virt. eigenvalues -- 1.08045 1.08418 1.08822 1.09605 1.10287 Alpha virt. eigenvalues -- 1.10659 1.11262 1.12446 1.13446 1.14212 Alpha virt. eigenvalues -- 1.14518 1.15039 1.16383 1.17082 1.17906 Alpha virt. eigenvalues -- 1.18543 1.19304 1.19980 1.20436 1.21333 Alpha virt. eigenvalues -- 1.22182 1.23475 1.23523 1.24535 1.24905 Alpha virt. eigenvalues -- 1.27103 1.27246 1.27986 1.28592 1.29551 Alpha virt. eigenvalues -- 1.30758 1.31719 1.32132 1.33677 1.34585 Alpha virt. eigenvalues -- 1.35136 1.36221 1.36922 1.37439 1.37612 Alpha virt. eigenvalues -- 1.38818 1.39278 1.40001 1.41341 1.41759 Alpha virt. eigenvalues -- 1.42688 1.43043 1.44409 1.44681 1.45850 Alpha virt. eigenvalues -- 1.46142 1.46571 1.48209 1.48549 1.49383 Alpha virt. eigenvalues -- 1.51237 1.52212 1.52333 1.53466 1.53657 Alpha virt. eigenvalues -- 1.54486 1.54723 1.56457 1.56591 1.57619 Alpha virt. eigenvalues -- 1.57724 1.58502 1.58880 1.59650 1.59937 Alpha virt. eigenvalues -- 1.61441 1.61712 1.62635 1.63149 1.64771 Alpha virt. eigenvalues -- 1.65320 1.65629 1.66109 1.66840 1.67224 Alpha virt. eigenvalues -- 1.68025 1.69634 1.69794 1.70988 1.71376 Alpha virt. eigenvalues -- 1.72505 1.73253 1.73845 1.74281 1.75387 Alpha virt. eigenvalues -- 1.75925 1.77017 1.78286 1.79160 1.79571 Alpha virt. eigenvalues -- 1.80003 1.81523 1.82717 1.83041 1.84149 Alpha virt. eigenvalues -- 1.85261 1.85770 1.88180 1.88288 1.89133 Alpha virt. eigenvalues -- 1.89450 1.91373 1.92072 1.93182 1.94531 Alpha virt. eigenvalues -- 1.94817 1.97692 1.98112 1.98914 2.00295 Alpha virt. eigenvalues -- 2.00943 2.03316 2.03926 2.04162 2.04973 Alpha virt. eigenvalues -- 2.07002 2.08083 2.08295 2.08418 2.09226 Alpha virt. eigenvalues -- 2.10407 2.11111 2.12264 2.13264 2.14244 Alpha virt. eigenvalues -- 2.14925 2.16011 2.17065 2.17800 2.19242 Alpha virt. eigenvalues -- 2.19585 2.20732 2.22146 2.22366 2.23417 Alpha virt. eigenvalues -- 2.24537 2.25868 2.26542 2.27828 2.30038 Alpha virt. eigenvalues -- 2.30240 2.32824 2.33503 2.34544 2.35957 Alpha virt. eigenvalues -- 2.36609 2.37159 2.40104 2.40770 2.41552 Alpha virt. eigenvalues -- 2.43448 2.45182 2.45407 2.47313 2.48619 Alpha virt. eigenvalues -- 2.49050 2.49482 2.50607 2.53499 2.54581 Alpha virt. eigenvalues -- 2.56332 2.57265 2.59705 2.60652 2.63799 Alpha virt. eigenvalues -- 2.66081 2.67481 2.68421 2.69408 2.72012 Alpha virt. eigenvalues -- 2.73131 2.74513 2.75884 2.77263 2.77767 Alpha virt. eigenvalues -- 2.80435 2.84537 2.85616 2.87255 2.89681 Alpha virt. eigenvalues -- 2.91484 2.92202 2.93384 2.95709 2.97510 Alpha virt. eigenvalues -- 2.99127 3.00355 3.02160 3.04256 3.08015 Alpha virt. eigenvalues -- 3.12251 3.15365 3.15946 3.17030 3.18602 Alpha virt. eigenvalues -- 3.21043 3.21878 3.25056 3.26849 3.27849 Alpha virt. eigenvalues -- 3.28681 3.30057 3.30701 3.33351 3.34384 Alpha virt. eigenvalues -- 3.35323 3.36384 3.38093 3.41861 3.43787 Alpha virt. eigenvalues -- 3.44041 3.44809 3.46799 3.47469 3.48019 Alpha virt. eigenvalues -- 3.49725 3.51206 3.51601 3.52662 3.53122 Alpha virt. eigenvalues -- 3.55422 3.57039 3.57501 3.58961 3.59538 Alpha virt. eigenvalues -- 3.60847 3.63458 3.64226 3.66889 3.67032 Alpha virt. eigenvalues -- 3.68633 3.68924 3.70428 3.72037 3.73478 Alpha virt. eigenvalues -- 3.74786 3.75085 3.76540 3.77455 3.78448 Alpha virt. eigenvalues -- 3.78872 3.82981 3.83770 3.84078 3.85546 Alpha virt. eigenvalues -- 3.87877 3.89843 3.92157 3.92548 3.94980 Alpha virt. eigenvalues -- 3.95419 3.96572 3.97269 3.99154 4.00582 Alpha virt. eigenvalues -- 4.01270 4.02676 4.04772 4.05555 4.06745 Alpha virt. eigenvalues -- 4.07495 4.08140 4.10147 4.10869 4.11830 Alpha virt. eigenvalues -- 4.12550 4.13607 4.14724 4.17011 4.17668 Alpha virt. eigenvalues -- 4.18166 4.21246 4.23172 4.24962 4.26625 Alpha virt. eigenvalues -- 4.28807 4.29648 4.30668 4.32164 4.33322 Alpha virt. eigenvalues -- 4.36351 4.37970 4.38727 4.40036 4.40960 Alpha virt. eigenvalues -- 4.43218 4.44557 4.46390 4.48328 4.50147 Alpha virt. eigenvalues -- 4.51059 4.52819 4.53247 4.55379 4.58088 Alpha virt. eigenvalues -- 4.58736 4.60067 4.61619 4.62456 4.63183 Alpha virt. eigenvalues -- 4.64030 4.65385 4.68138 4.68400 4.69989 Alpha virt. eigenvalues -- 4.70902 4.72425 4.75307 4.77639 4.79706 Alpha virt. eigenvalues -- 4.80517 4.82039 4.84825 4.86042 4.88251 Alpha virt. eigenvalues -- 4.88614 4.92024 4.92377 4.93202 4.95948 Alpha virt. eigenvalues -- 4.98329 5.00452 5.01186 5.02362 5.04776 Alpha virt. eigenvalues -- 5.06015 5.07868 5.08155 5.10648 5.12266 Alpha virt. eigenvalues -- 5.13572 5.14961 5.16786 5.17549 5.19608 Alpha virt. eigenvalues -- 5.20051 5.20840 5.22573 5.24061 5.25744 Alpha virt. eigenvalues -- 5.28258 5.29439 5.30469 5.33452 5.35371 Alpha virt. eigenvalues -- 5.38192 5.39762 5.42427 5.44542 5.47610 Alpha virt. eigenvalues -- 5.48764 5.51540 5.54991 5.55219 5.59323 Alpha virt. eigenvalues -- 5.62392 5.65486 5.66485 5.68724 5.69762 Alpha virt. eigenvalues -- 5.75967 5.81042 5.84153 5.87173 5.87747 Alpha virt. eigenvalues -- 5.89428 5.93145 5.95190 5.95880 5.97251 Alpha virt. eigenvalues -- 5.98779 5.99236 6.03352 6.05312 6.10401 Alpha virt. eigenvalues -- 6.18204 6.20168 6.22401 6.25347 6.26420 Alpha virt. eigenvalues -- 6.29361 6.31955 6.33283 6.38993 6.41627 Alpha virt. eigenvalues -- 6.43303 6.46928 6.48356 6.49991 6.55264 Alpha virt. eigenvalues -- 6.57189 6.57610 6.59302 6.60908 6.63406 Alpha virt. eigenvalues -- 6.66162 6.68253 6.69878 6.72737 6.76069 Alpha virt. eigenvalues -- 6.77445 6.79481 6.80886 6.89011 6.90851 Alpha virt. eigenvalues -- 6.91696 6.94405 6.95775 7.00622 7.02935 Alpha virt. eigenvalues -- 7.03862 7.07903 7.13286 7.15601 7.18437 Alpha virt. eigenvalues -- 7.19329 7.26681 7.29177 7.31963 7.35840 Alpha virt. eigenvalues -- 7.38386 7.45815 7.47128 7.58372 7.75472 Alpha virt. eigenvalues -- 7.81896 7.86261 7.96232 8.20883 8.32994 Alpha virt. eigenvalues -- 8.36858 13.42529 14.88202 15.10414 15.61354 Alpha virt. eigenvalues -- 17.35609 17.63176 18.00663 18.39387 18.83698 Beta occ. eigenvalues -- -19.35975 -19.32380 -19.32106 -19.30075 -10.35784 Beta occ. eigenvalues -- -10.35730 -10.30555 -10.28971 -10.28019 -1.27565 Beta occ. eigenvalues -- -1.24827 -1.03472 -0.96467 -0.88293 -0.84391 Beta occ. eigenvalues -- -0.80422 -0.70867 -0.69356 -0.64998 -0.60531 Beta occ. eigenvalues -- -0.59030 -0.57267 -0.55696 -0.55177 -0.52651 Beta occ. eigenvalues -- -0.50644 -0.49549 -0.48446 -0.47129 -0.46940 Beta occ. eigenvalues -- -0.44995 -0.43293 -0.42722 -0.40358 -0.36540 Beta occ. eigenvalues -- -0.34425 Beta virt. eigenvalues -- -0.02707 0.02541 0.03649 0.03713 0.04177 Beta virt. eigenvalues -- 0.05321 0.05698 0.05758 0.06363 0.07457 Beta virt. eigenvalues -- 0.07842 0.08152 0.09198 0.10302 0.10721 Beta virt. eigenvalues -- 0.11151 0.11603 0.11815 0.12308 0.13154 Beta virt. eigenvalues -- 0.13339 0.13910 0.14012 0.14537 0.14926 Beta virt. eigenvalues -- 0.15462 0.15565 0.15978 0.16693 0.16845 Beta virt. eigenvalues -- 0.17261 0.18321 0.18731 0.19072 0.19429 Beta virt. eigenvalues -- 0.20291 0.20885 0.22175 0.22339 0.22680 Beta virt. eigenvalues -- 0.23490 0.23953 0.24175 0.24732 0.25343 Beta virt. eigenvalues -- 0.25730 0.25991 0.26301 0.26641 0.27015 Beta virt. eigenvalues -- 0.27417 0.28544 0.28792 0.29095 0.30093 Beta virt. eigenvalues -- 0.30794 0.31551 0.31946 0.32019 0.32755 Beta virt. eigenvalues -- 0.33855 0.33874 0.34201 0.34609 0.35226 Beta virt. eigenvalues -- 0.35704 0.35748 0.36632 0.37109 0.37495 Beta virt. eigenvalues -- 0.37843 0.38221 0.38581 0.38819 0.39664 Beta virt. eigenvalues -- 0.40332 0.40747 0.41103 0.41469 0.41880 Beta virt. eigenvalues -- 0.42873 0.43250 0.43639 0.43874 0.44040 Beta virt. eigenvalues -- 0.44709 0.44770 0.45588 0.45965 0.46189 Beta virt. eigenvalues -- 0.47101 0.47369 0.47933 0.48341 0.49150 Beta virt. eigenvalues -- 0.49694 0.50323 0.51259 0.51616 0.51923 Beta virt. eigenvalues -- 0.52440 0.53169 0.53707 0.54418 0.55205 Beta virt. eigenvalues -- 0.55825 0.56413 0.57273 0.57559 0.58220 Beta virt. eigenvalues -- 0.58423 0.59237 0.59588 0.60648 0.60778 Beta virt. eigenvalues -- 0.61469 0.62597 0.62994 0.63777 0.63913 Beta virt. eigenvalues -- 0.64750 0.66196 0.67116 0.67381 0.68125 Beta virt. eigenvalues -- 0.69730 0.70286 0.71322 0.72242 0.72298 Beta virt. eigenvalues -- 0.73236 0.73955 0.74351 0.74759 0.75585 Beta virt. eigenvalues -- 0.75745 0.76212 0.77063 0.78642 0.79286 Beta virt. eigenvalues -- 0.79848 0.80619 0.81201 0.81514 0.82065 Beta virt. eigenvalues -- 0.82261 0.82833 0.83149 0.84742 0.85277 Beta virt. eigenvalues -- 0.85551 0.86129 0.86834 0.87588 0.87820 Beta virt. eigenvalues -- 0.88843 0.89134 0.89963 0.90664 0.91130 Beta virt. eigenvalues -- 0.91641 0.91936 0.92967 0.93432 0.94055 Beta virt. eigenvalues -- 0.94501 0.94700 0.96109 0.96333 0.97001 Beta virt. eigenvalues -- 0.97893 0.98564 0.98755 0.99255 1.00459 Beta virt. eigenvalues -- 1.01032 1.01721 1.01899 1.02373 1.03335 Beta virt. eigenvalues -- 1.04306 1.04546 1.05143 1.05315 1.06638 Beta virt. eigenvalues -- 1.07736 1.08109 1.08521 1.08859 1.09677 Beta virt. eigenvalues -- 1.10362 1.10693 1.11290 1.12469 1.13525 Beta virt. eigenvalues -- 1.14276 1.14540 1.15104 1.16409 1.17158 Beta virt. eigenvalues -- 1.17943 1.18636 1.19319 1.20005 1.20511 Beta virt. eigenvalues -- 1.21367 1.22268 1.23510 1.23571 1.24656 Beta virt. eigenvalues -- 1.24958 1.27203 1.27277 1.28016 1.28654 Beta virt. eigenvalues -- 1.29654 1.30795 1.31785 1.32182 1.33715 Beta virt. eigenvalues -- 1.34624 1.35160 1.36317 1.37002 1.37477 Beta virt. eigenvalues -- 1.37774 1.38876 1.39313 1.40144 1.41409 Beta virt. eigenvalues -- 1.41836 1.42778 1.43357 1.44483 1.44719 Beta virt. eigenvalues -- 1.45952 1.46217 1.46688 1.48248 1.48632 Beta virt. eigenvalues -- 1.49569 1.51299 1.52279 1.52430 1.53542 Beta virt. eigenvalues -- 1.53728 1.54540 1.54910 1.56517 1.56644 Beta virt. eigenvalues -- 1.57746 1.57761 1.58577 1.58904 1.59762 Beta virt. eigenvalues -- 1.60024 1.61481 1.61754 1.62729 1.63170 Beta virt. eigenvalues -- 1.64806 1.65392 1.65776 1.66174 1.66907 Beta virt. eigenvalues -- 1.67258 1.68066 1.69741 1.69852 1.71060 Beta virt. eigenvalues -- 1.71435 1.72546 1.73366 1.73933 1.74328 Beta virt. eigenvalues -- 1.75434 1.75987 1.77163 1.78313 1.79261 Beta virt. eigenvalues -- 1.79632 1.80082 1.81639 1.82784 1.83073 Beta virt. eigenvalues -- 1.84235 1.85353 1.85897 1.88209 1.88373 Beta virt. eigenvalues -- 1.89234 1.89577 1.91440 1.92141 1.93231 Beta virt. eigenvalues -- 1.94725 1.95007 1.97803 1.98364 1.99048 Beta virt. eigenvalues -- 2.00456 2.00998 2.03434 2.04188 2.04242 Beta virt. eigenvalues -- 2.05282 2.07165 2.08420 2.08486 2.08673 Beta virt. eigenvalues -- 2.09488 2.10805 2.11457 2.12586 2.13805 Beta virt. eigenvalues -- 2.14461 2.15584 2.16559 2.17196 2.18247 Beta virt. eigenvalues -- 2.19419 2.19815 2.21162 2.22453 2.22833 Beta virt. eigenvalues -- 2.23729 2.25068 2.26459 2.26690 2.28037 Beta virt. eigenvalues -- 2.30257 2.30754 2.33095 2.33762 2.34975 Beta virt. eigenvalues -- 2.36056 2.36879 2.37263 2.40254 2.40869 Beta virt. eigenvalues -- 2.41727 2.43711 2.45523 2.45594 2.47534 Beta virt. eigenvalues -- 2.48809 2.49340 2.49741 2.50699 2.53754 Beta virt. eigenvalues -- 2.54675 2.56439 2.57423 2.60104 2.60831 Beta virt. eigenvalues -- 2.64114 2.66167 2.67736 2.68654 2.69786 Beta virt. eigenvalues -- 2.72170 2.73214 2.74632 2.76069 2.77494 Beta virt. eigenvalues -- 2.78007 2.80642 2.84767 2.85815 2.87511 Beta virt. eigenvalues -- 2.89986 2.91695 2.92524 2.93553 2.95922 Beta virt. eigenvalues -- 2.97695 2.99377 3.00524 3.02526 3.04493 Beta virt. eigenvalues -- 3.08293 3.12660 3.15413 3.16035 3.17132 Beta virt. eigenvalues -- 3.18972 3.21303 3.22544 3.25143 3.26896 Beta virt. eigenvalues -- 3.27930 3.28784 3.30192 3.31009 3.33522 Beta virt. eigenvalues -- 3.34456 3.35464 3.36582 3.38733 3.42020 Beta virt. eigenvalues -- 3.43948 3.44140 3.44894 3.46962 3.47571 Beta virt. eigenvalues -- 3.48067 3.49804 3.51349 3.51685 3.52737 Beta virt. eigenvalues -- 3.53156 3.55473 3.57175 3.57521 3.58997 Beta virt. eigenvalues -- 3.59583 3.60894 3.63518 3.64257 3.66920 Beta virt. eigenvalues -- 3.67092 3.68700 3.68992 3.70472 3.72115 Beta virt. eigenvalues -- 3.73513 3.74832 3.75166 3.76634 3.77491 Beta virt. eigenvalues -- 3.78498 3.78984 3.83008 3.83811 3.84141 Beta virt. eigenvalues -- 3.85574 3.87900 3.89893 3.92216 3.92645 Beta virt. eigenvalues -- 3.95074 3.95470 3.96688 3.97344 3.99269 Beta virt. eigenvalues -- 4.00656 4.01374 4.02730 4.04846 4.05700 Beta virt. eigenvalues -- 4.06885 4.07541 4.08180 4.10230 4.11002 Beta virt. eigenvalues -- 4.11874 4.12634 4.13690 4.14832 4.17090 Beta virt. eigenvalues -- 4.17759 4.18227 4.21338 4.23277 4.25110 Beta virt. eigenvalues -- 4.26724 4.28908 4.29979 4.30749 4.32342 Beta virt. eigenvalues -- 4.33983 4.36523 4.38104 4.39609 4.40348 Beta virt. eigenvalues -- 4.41271 4.43302 4.44954 4.46479 4.48709 Beta virt. eigenvalues -- 4.50258 4.51428 4.53113 4.53760 4.55459 Beta virt. eigenvalues -- 4.58483 4.59152 4.60481 4.61793 4.62592 Beta virt. eigenvalues -- 4.63264 4.64179 4.65574 4.68229 4.68519 Beta virt. eigenvalues -- 4.70187 4.71207 4.72531 4.75495 4.77983 Beta virt. eigenvalues -- 4.80229 4.80650 4.82342 4.85038 4.86469 Beta virt. eigenvalues -- 4.88507 4.89021 4.92087 4.92446 4.93251 Beta virt. eigenvalues -- 4.96178 4.98492 5.00519 5.01215 5.02437 Beta virt. eigenvalues -- 5.04812 5.06113 5.07918 5.08200 5.10700 Beta virt. eigenvalues -- 5.12299 5.13622 5.15009 5.16866 5.17618 Beta virt. eigenvalues -- 5.19626 5.20096 5.20866 5.22648 5.24114 Beta virt. eigenvalues -- 5.25801 5.28274 5.29476 5.30522 5.33511 Beta virt. eigenvalues -- 5.35402 5.38235 5.39821 5.42482 5.44569 Beta virt. eigenvalues -- 5.47622 5.48841 5.51592 5.55054 5.55246 Beta virt. eigenvalues -- 5.59410 5.62471 5.65610 5.66535 5.68801 Beta virt. eigenvalues -- 5.69967 5.76874 5.81115 5.84275 5.87383 Beta virt. eigenvalues -- 5.87978 5.89674 5.93474 5.95335 5.95944 Beta virt. eigenvalues -- 5.97467 5.99578 6.00047 6.04805 6.05705 Beta virt. eigenvalues -- 6.10579 6.18318 6.23064 6.24352 6.27856 Beta virt. eigenvalues -- 6.28296 6.30088 6.32603 6.33538 6.39502 Beta virt. eigenvalues -- 6.41849 6.45101 6.47032 6.49581 6.51629 Beta virt. eigenvalues -- 6.55580 6.57437 6.58069 6.59657 6.62625 Beta virt. eigenvalues -- 6.65292 6.66301 6.68650 6.70456 6.73901 Beta virt. eigenvalues -- 6.77507 6.80496 6.82059 6.84971 6.89031 Beta virt. eigenvalues -- 6.91748 6.92179 6.94785 7.00057 7.02139 Beta virt. eigenvalues -- 7.03768 7.04247 7.08059 7.13369 7.17272 Beta virt. eigenvalues -- 7.19473 7.22184 7.27784 7.31511 7.32304 Beta virt. eigenvalues -- 7.35957 7.39821 7.45965 7.50062 7.58414 Beta virt. eigenvalues -- 7.75483 7.82753 7.86404 7.97483 8.20933 Beta virt. eigenvalues -- 8.33938 8.36899 13.45440 14.89165 15.10831 Beta virt. eigenvalues -- 15.61408 17.35614 17.63181 18.00670 18.39393 Beta virt. eigenvalues -- 18.83700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.367998 0.409575 0.009578 -0.000993 0.008656 -0.005653 2 C 0.409575 6.261211 0.392847 0.441441 -0.251483 -0.161632 3 H 0.009578 0.392847 0.432947 -0.021899 -0.027821 -0.026286 4 H -0.000993 0.441441 -0.021899 0.377948 -0.068191 -0.003876 5 C 0.008656 -0.251483 -0.027821 -0.068191 5.679426 0.426527 6 H -0.005653 -0.161632 -0.026286 -0.003876 0.426527 0.564901 7 C -0.014429 0.082886 -0.013366 0.016168 -0.210035 -0.055417 8 H -0.007650 -0.084774 -0.042580 -0.000974 0.018509 0.042548 9 H -0.009336 0.039005 0.001329 0.005023 -0.067374 -0.021748 10 C 0.006702 -0.049553 0.008680 0.000033 -0.071198 0.006598 11 H 0.001387 0.010468 0.000195 0.000345 0.026845 -0.009516 12 C -0.001482 0.004466 -0.000099 -0.000033 -0.039320 -0.006174 13 H 0.000020 0.000327 0.000038 0.000076 -0.005181 0.000958 14 H -0.000261 -0.000570 0.000260 0.000096 -0.005227 0.000459 15 H -0.000205 -0.000932 -0.000205 0.000024 -0.006787 -0.000033 16 O -0.002325 0.093841 0.030286 -0.002388 -0.092192 -0.051068 17 O -0.000823 -0.031262 0.004038 -0.011786 -0.028111 -0.003352 18 H -0.001620 0.017816 0.000613 0.008333 -0.032239 0.001640 19 O -0.000041 0.002612 0.000167 0.000126 0.018734 -0.004041 20 O 0.000071 0.000615 0.000003 -0.000027 0.006363 0.000670 7 8 9 10 11 12 1 H -0.014429 -0.007650 -0.009336 0.006702 0.001387 -0.001482 2 C 0.082886 -0.084774 0.039005 -0.049553 0.010468 0.004466 3 H -0.013366 -0.042580 0.001329 0.008680 0.000195 -0.000099 4 H 0.016168 -0.000974 0.005023 0.000033 0.000345 -0.000033 5 C -0.210035 0.018509 -0.067374 -0.071198 0.026845 -0.039320 6 H -0.055417 0.042548 -0.021748 0.006598 -0.009516 -0.006174 7 C 5.995985 0.253351 0.495488 -0.240007 -0.022450 0.087691 8 H 0.253351 0.732533 -0.027737 -0.080828 0.036712 -0.074617 9 H 0.495488 -0.027737 0.482060 -0.123693 0.002207 0.002659 10 C -0.240007 -0.080828 -0.123693 6.332521 0.255607 -0.171020 11 H -0.022450 0.036712 0.002207 0.255607 0.601252 -0.150482 12 C 0.087691 -0.074617 0.002659 -0.171020 -0.150482 6.134018 13 H -0.000697 0.008527 0.002606 0.060766 0.024325 0.266780 14 H 0.008475 -0.020830 -0.001541 -0.053399 -0.020141 0.430322 15 H -0.007424 -0.007043 -0.001632 -0.041647 -0.043269 0.480677 16 O 0.048153 -0.033133 -0.001426 -0.003140 0.011074 -0.011700 17 O -0.020826 -0.002530 -0.002318 0.008736 -0.002650 -0.002765 18 H 0.004914 0.000205 0.000673 -0.000499 -0.000283 0.002069 19 O -0.024123 -0.020863 0.053388 -0.173567 -0.023407 0.086955 20 O -0.035111 0.002772 -0.005005 -0.121868 0.067912 0.017324 13 14 15 16 17 18 1 H 0.000020 -0.000261 -0.000205 -0.002325 -0.000823 -0.001620 2 C 0.000327 -0.000570 -0.000932 0.093841 -0.031262 0.017816 3 H 0.000038 0.000260 -0.000205 0.030286 0.004038 0.000613 4 H 0.000076 0.000096 0.000024 -0.002388 -0.011786 0.008333 5 C -0.005181 -0.005227 -0.006787 -0.092192 -0.028111 -0.032239 6 H 0.000958 0.000459 -0.000033 -0.051068 -0.003352 0.001640 7 C -0.000697 0.008475 -0.007424 0.048153 -0.020826 0.004914 8 H 0.008527 -0.020830 -0.007043 -0.033133 -0.002530 0.000205 9 H 0.002606 -0.001541 -0.001632 -0.001426 -0.002318 0.000673 10 C 0.060766 -0.053399 -0.041647 -0.003140 0.008736 -0.000499 11 H 0.024325 -0.020141 -0.043269 0.011074 -0.002650 -0.000283 12 C 0.266780 0.430322 0.480677 -0.011700 -0.002765 0.002069 13 H 0.350944 -0.017966 -0.030467 0.002765 -0.004314 0.000719 14 H -0.017966 0.379521 0.024508 0.000681 -0.000178 -0.000015 15 H -0.030467 0.024508 0.368913 -0.003171 0.000355 0.000081 16 O 0.002765 0.000681 -0.003171 8.644844 -0.260714 0.056602 17 O -0.004314 -0.000178 0.000355 -0.260714 8.540827 0.166241 18 H 0.000719 -0.000015 0.000081 0.056602 0.166241 0.593638 19 O -0.005940 0.021511 0.006211 0.001212 -0.000087 0.000023 20 O -0.002846 0.003838 0.001610 0.000295 -0.000149 0.000009 19 20 1 H -0.000041 0.000071 2 C 0.002612 0.000615 3 H 0.000167 0.000003 4 H 0.000126 -0.000027 5 C 0.018734 0.006363 6 H -0.004041 0.000670 7 C -0.024123 -0.035111 8 H -0.020863 0.002772 9 H 0.053388 -0.005005 10 C -0.173567 -0.121868 11 H -0.023407 0.067912 12 C 0.086955 0.017324 13 H -0.005940 -0.002846 14 H 0.021511 0.003838 15 H 0.006211 0.001610 16 O 0.001212 0.000295 17 O -0.000087 -0.000149 18 H 0.000023 0.000009 19 O 8.584803 -0.288737 20 O -0.288737 8.747305 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004080 0.004382 0.000570 -0.001021 0.000578 0.000728 2 C 0.004382 -0.003062 0.001931 -0.000130 0.006074 -0.000001 3 H 0.000570 0.001931 0.000266 -0.000251 -0.001455 0.000444 4 H -0.001021 -0.000130 -0.000251 0.000462 0.000526 -0.001169 5 C 0.000578 0.006074 -0.001455 0.000526 0.003437 -0.003365 6 H 0.000728 -0.000001 0.000444 -0.001169 -0.003365 0.003167 7 C -0.004082 0.007432 0.000145 0.001139 0.003324 0.000351 8 H -0.004443 -0.015001 -0.001068 0.000037 0.001295 0.001109 9 H 0.002065 0.000796 0.000139 0.000042 0.002895 0.000299 10 C -0.002764 -0.003411 -0.000157 0.000074 -0.014033 -0.000591 11 H -0.000229 -0.002816 -0.000029 -0.000109 -0.007357 -0.000865 12 C 0.000158 0.002617 -0.000185 0.000115 0.004834 -0.000388 13 H 0.000049 0.000029 0.000024 0.000021 -0.001420 0.000134 14 H -0.000002 0.000164 -0.000030 -0.000003 0.000340 0.000002 15 H -0.000001 0.000320 -0.000003 0.000012 0.001798 0.000006 16 O -0.000294 0.001124 -0.000257 0.000094 -0.001938 0.000538 17 O -0.000107 -0.000770 0.000015 0.000036 0.000633 -0.000222 18 H -0.000082 0.000012 -0.000039 0.000043 -0.000095 -0.000067 19 O 0.000499 0.000912 0.000041 0.000083 0.004103 -0.000139 20 O -0.000088 -0.000487 -0.000010 -0.000044 -0.001889 0.000314 7 8 9 10 11 12 1 H -0.004082 -0.004443 0.002065 -0.002764 -0.000229 0.000158 2 C 0.007432 -0.015001 0.000796 -0.003411 -0.002816 0.002617 3 H 0.000145 -0.001068 0.000139 -0.000157 -0.000029 -0.000185 4 H 0.001139 0.000037 0.000042 0.000074 -0.000109 0.000115 5 C 0.003324 0.001295 0.002895 -0.014033 -0.007357 0.004834 6 H 0.000351 0.001109 0.000299 -0.000591 -0.000865 -0.000388 7 C 0.039753 -0.007233 0.001507 -0.033901 -0.004559 -0.014340 8 H -0.007233 0.025440 -0.008744 0.000760 -0.001267 0.007603 9 H 0.001507 -0.008744 0.001008 -0.001797 -0.001301 0.001901 10 C -0.033901 0.000760 -0.001797 0.002966 0.008733 0.026200 11 H -0.004559 -0.001267 -0.001301 0.008733 0.018642 0.007148 12 C -0.014340 0.007603 0.001901 0.026200 0.007148 -0.011207 13 H 0.002548 -0.003545 -0.000006 -0.007448 -0.006570 0.014312 14 H -0.000171 0.002994 0.000027 0.001347 0.002506 -0.006332 15 H -0.003625 0.001137 0.000111 0.010719 0.003449 -0.009903 16 O -0.000734 0.001972 -0.000047 -0.000610 0.001170 -0.000661 17 O 0.000020 0.000194 -0.000047 0.000048 0.000036 -0.000045 18 H -0.000016 0.000230 -0.000033 0.000029 0.000019 -0.000029 19 O 0.034993 -0.001362 -0.000563 -0.010926 -0.014855 -0.018666 20 O -0.010367 0.000341 0.000061 0.004896 0.004874 0.004880 13 14 15 16 17 18 1 H 0.000049 -0.000002 -0.000001 -0.000294 -0.000107 -0.000082 2 C 0.000029 0.000164 0.000320 0.001124 -0.000770 0.000012 3 H 0.000024 -0.000030 -0.000003 -0.000257 0.000015 -0.000039 4 H 0.000021 -0.000003 0.000012 0.000094 0.000036 0.000043 5 C -0.001420 0.000340 0.001798 -0.001938 0.000633 -0.000095 6 H 0.000134 0.000002 0.000006 0.000538 -0.000222 -0.000067 7 C 0.002548 -0.000171 -0.003625 -0.000734 0.000020 -0.000016 8 H -0.003545 0.002994 0.001137 0.001972 0.000194 0.000230 9 H -0.000006 0.000027 0.000111 -0.000047 -0.000047 -0.000033 10 C -0.007448 0.001347 0.010719 -0.000610 0.000048 0.000029 11 H -0.006570 0.002506 0.003449 0.001170 0.000036 0.000019 12 C 0.014312 -0.006332 -0.009903 -0.000661 -0.000045 -0.000029 13 H -0.007438 0.001911 0.006306 -0.000321 0.000044 -0.000041 14 H 0.001911 0.000085 -0.002494 0.000051 -0.000003 0.000002 15 H 0.006306 -0.002494 -0.008153 -0.000033 -0.000028 0.000003 16 O -0.000321 0.000051 -0.000033 0.000005 0.000010 -0.000156 17 O 0.000044 -0.000003 -0.000028 0.000010 0.000033 0.000141 18 H -0.000041 0.000002 0.000003 -0.000156 0.000141 0.000096 19 O 0.000217 0.002556 -0.006492 -0.000057 -0.000006 -0.000009 20 O 0.001647 -0.003124 0.004062 0.000079 0.000003 0.000001 19 20 1 H 0.000499 -0.000088 2 C 0.000912 -0.000487 3 H 0.000041 -0.000010 4 H 0.000083 -0.000044 5 C 0.004103 -0.001889 6 H -0.000139 0.000314 7 C 0.034993 -0.010367 8 H -0.001362 0.000341 9 H -0.000563 0.000061 10 C -0.010926 0.004896 11 H -0.014855 0.004874 12 C -0.018666 0.004880 13 H 0.000217 0.001647 14 H 0.002556 -0.003124 15 H -0.006492 0.004062 16 O -0.000057 0.000079 17 O -0.000006 0.000003 18 H -0.000009 0.000001 19 O 0.468332 -0.167969 20 O -0.167969 0.870287 Mulliken charges and spin densities: 1 2 1 H 0.240830 -0.000005 2 C -1.176903 0.000114 3 H 0.251274 0.000092 4 H 0.260556 -0.000045 5 C 0.720097 -0.001714 6 H 0.304495 0.000284 7 C -0.349224 0.012186 8 H 0.308402 0.000451 9 H 0.177374 -0.001686 10 C 0.450774 -0.019864 11 H 0.233870 0.006621 12 C -1.055268 0.008011 13 H 0.348560 0.000453 14 H 0.250457 -0.000176 15 H 0.260438 -0.002810 16 O -0.428497 -0.000065 17 O -0.348335 -0.000013 18 H 0.181079 0.000006 19 O -0.234934 0.290695 20 O -0.395045 0.707465 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.424244 0.000157 5 C 1.024592 -0.001430 7 C 0.136552 0.010951 10 C 0.684644 -0.013243 12 C -0.195812 0.005478 16 O -0.428497 -0.000065 17 O -0.167256 -0.000007 19 O -0.234934 0.290695 20 O -0.395045 0.707465 Electronic spatial extent (au): = 1647.2573 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6955 Y= 0.7653 Z= 1.1020 Tot= 3.9315 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9525 YY= -54.5828 ZZ= -54.5266 XY= -3.3745 XZ= -0.6204 YZ= -1.6168 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5985 YY= 1.7712 ZZ= 1.8274 XY= -3.3745 XZ= -0.6204 YZ= -1.6168 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -76.2301 YYY= -1.4994 ZZZ= -2.1610 XYY= 0.3429 XXY= -14.9232 XXZ= 14.5845 XZZ= 3.0607 YZZ= 0.1243 YYZ= -0.1609 XYZ= 3.3463 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1447.2929 YYYY= -410.1326 ZZZZ= -142.5267 XXXY= 44.4764 XXXZ= -3.5385 YYYX= 21.7385 YYYZ= -4.3819 ZZZX= -4.3021 ZZZY= 1.4997 XXYY= -304.6358 XXZZ= -275.5055 YYZZ= -97.0760 XXYZ= -12.8462 YYXZ= -6.2860 ZZXY= 5.4061 N-N= 4.898401191243D+02 E-N=-2.146564257212D+03 KE= 4.950169976806D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00322 -0.00115 -0.00107 2 C(13) 0.00003 0.02920 0.01042 0.00974 3 H(1) 0.00000 -0.00439 -0.00157 -0.00147 4 H(1) -0.00002 -0.08132 -0.02902 -0.02713 5 C(13) -0.00048 -0.53550 -0.19108 -0.17862 6 H(1) 0.00009 0.38352 0.13685 0.12793 7 C(13) 0.00022 0.24443 0.08722 0.08153 8 H(1) -0.00001 -0.04628 -0.01651 -0.01544 9 H(1) -0.00019 -0.82734 -0.29522 -0.27597 10 C(13) -0.01022 -11.48673 -4.09875 -3.83156 11 H(1) 0.00347 15.51638 5.53663 5.17571 12 C(13) 0.00452 5.07801 1.81196 1.69384 13 H(1) -0.00025 -1.13020 -0.40328 -0.37700 14 H(1) -0.00022 -0.99586 -0.35535 -0.33218 15 H(1) -0.00024 -1.07807 -0.38468 -0.35961 16 O(17) 0.00002 -0.01408 -0.00502 -0.00470 17 O(17) -0.00002 0.01038 0.00370 0.00346 18 H(1) 0.00000 -0.00060 -0.00021 -0.00020 19 O(17) 0.03994 -24.21145 -8.63925 -8.07607 20 O(17) 0.03945 -23.91166 -8.53227 -7.97607 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001368 -0.000490 -0.000878 2 Atom 0.001635 -0.000786 -0.000849 3 Atom 0.001254 -0.000665 -0.000589 4 Atom 0.001094 -0.000535 -0.000560 5 Atom 0.002756 -0.001371 -0.001385 6 Atom 0.003320 -0.001786 -0.001534 7 Atom 0.009958 -0.005978 -0.003980 8 Atom 0.004138 -0.003383 -0.000754 9 Atom 0.007400 -0.002134 -0.005266 10 Atom 0.013479 -0.002128 -0.011351 11 Atom 0.012536 -0.005465 -0.007071 12 Atom -0.007713 0.019804 -0.012092 13 Atom 0.002220 0.001122 -0.003341 14 Atom -0.002357 -0.000593 0.002949 15 Atom -0.002913 0.009527 -0.006614 16 Atom 0.002118 -0.000917 -0.001201 17 Atom 0.001245 -0.000631 -0.000613 18 Atom 0.000889 -0.000409 -0.000480 19 Atom -0.627721 -0.216576 0.844297 20 Atom -1.203700 -0.337572 1.541272 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000981 -0.000087 0.000034 2 Atom -0.000512 -0.000240 0.000055 3 Atom -0.000443 -0.000596 0.000119 4 Atom -0.000250 -0.000030 -0.000001 5 Atom -0.000324 -0.000777 -0.000054 6 Atom -0.000131 0.001155 -0.000003 7 Atom -0.000380 -0.004233 -0.000359 8 Atom -0.000707 -0.004522 0.000361 9 Atom -0.007057 -0.002444 0.001029 10 Atom 0.008751 -0.002847 -0.000872 11 Atom 0.008398 0.007848 0.004434 12 Atom 0.001241 -0.002454 -0.011435 13 Atom 0.004410 -0.001207 -0.001379 14 Atom 0.003628 -0.004274 -0.005717 15 Atom 0.007117 -0.003676 -0.004887 16 Atom 0.000998 -0.000285 -0.000198 17 Atom 0.000478 0.000139 0.000002 18 Atom 0.000334 -0.000080 -0.000019 19 Atom -0.290492 0.558551 -1.021395 20 Atom -0.583320 0.985130 -1.875353 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0009 -0.487 -0.174 -0.162 0.3966 0.9130 0.0951 1 H(1) Bbb -0.0009 -0.470 -0.168 -0.157 -0.0058 -0.1011 0.9949 Bcc 0.0018 0.957 0.341 0.319 0.9180 -0.3951 -0.0348 Baa -0.0009 -0.120 -0.043 -0.040 0.1630 0.9418 -0.2939 2 C(13) Bbb -0.0009 -0.117 -0.042 -0.039 0.1465 0.2715 0.9512 Bcc 0.0018 0.236 0.084 0.079 0.9757 -0.1981 -0.0937 Baa -0.0008 -0.413 -0.147 -0.138 0.3433 0.6085 0.7155 3 H(1) Bbb -0.0008 -0.401 -0.143 -0.134 -0.0215 0.7667 -0.6417 Bcc 0.0015 0.814 0.291 0.272 0.9390 -0.2049 -0.2763 Baa -0.0006 -0.307 -0.109 -0.102 0.1441 0.9173 0.3712 4 H(1) Bbb -0.0006 -0.298 -0.106 -0.099 -0.0388 -0.3696 0.9284 Bcc 0.0011 0.604 0.216 0.202 0.9888 -0.1482 -0.0176 Baa -0.0016 -0.213 -0.076 -0.071 0.1888 0.4911 0.8504 5 C(13) Bbb -0.0013 -0.179 -0.064 -0.060 -0.0254 0.8681 -0.4957 Bcc 0.0029 0.392 0.140 0.131 0.9817 -0.0719 -0.1763 Baa -0.0018 -0.970 -0.346 -0.324 -0.1789 -0.6709 0.7197 6 H(1) Bbb -0.0018 -0.942 -0.336 -0.314 -0.1304 0.7412 0.6585 Bcc 0.0036 1.912 0.682 0.638 0.9752 -0.0239 0.2201 Baa -0.0062 -0.829 -0.296 -0.277 0.1225 0.9148 0.3849 7 C(13) Bbb -0.0050 -0.667 -0.238 -0.222 0.2401 -0.4036 0.8829 Bcc 0.0111 1.496 0.534 0.499 0.9630 -0.0157 -0.2691 Baa -0.0035 -1.866 -0.666 -0.623 0.4163 0.6871 0.5955 8 H(1) Bbb -0.0034 -1.812 -0.646 -0.604 -0.3047 0.7225 -0.6206 Bcc 0.0069 3.678 1.312 1.227 0.8567 -0.0769 -0.5101 Baa -0.0060 -3.221 -1.149 -1.075 0.4657 0.6986 0.5432 9 H(1) Bbb -0.0055 -2.948 -1.052 -0.983 -0.1424 -0.5466 0.8252 Bcc 0.0116 6.170 2.201 2.058 0.8734 -0.4616 -0.1550 Baa -0.0117 -1.567 -0.559 -0.523 0.1186 -0.0180 0.9928 10 C(13) Bbb -0.0060 -0.809 -0.289 -0.270 -0.4006 0.9140 0.0645 Bcc 0.0177 2.375 0.848 0.792 0.9085 0.4054 -0.1012 Baa -0.0108 -5.773 -2.060 -1.926 -0.0721 -0.5666 0.8209 11 H(1) Bbb -0.0081 -4.321 -1.542 -1.441 -0.4801 0.7411 0.4693 Bcc 0.0189 10.094 3.602 3.367 0.8742 0.3603 0.3255 Baa -0.0162 -2.177 -0.777 -0.726 0.2264 0.2876 0.9306 12 C(13) Bbb -0.0074 -0.990 -0.353 -0.330 0.9721 -0.1273 -0.1972 Bcc 0.0236 3.167 1.130 1.056 0.0618 0.9493 -0.3084 Baa -0.0037 -1.992 -0.711 -0.665 -0.0224 0.2919 0.9562 13 H(1) Bbb -0.0027 -1.450 -0.517 -0.484 -0.6789 0.6976 -0.2289 Bcc 0.0065 3.442 1.228 1.148 0.7338 0.6543 -0.1826 Baa -0.0052 -2.790 -0.996 -0.931 0.7022 -0.7013 -0.1233 14 H(1) Bbb -0.0045 -2.411 -0.860 -0.804 0.5752 0.4567 0.6787 Bcc 0.0097 5.202 1.856 1.735 -0.4196 -0.5474 0.7240 Baa -0.0089 -4.748 -1.694 -1.584 0.4831 0.0453 0.8744 15 H(1) Bbb -0.0056 -2.966 -1.058 -0.989 0.7717 -0.4939 -0.4008 Bcc 0.0145 7.714 2.752 2.573 0.4137 0.8683 -0.2736 Baa -0.0013 0.096 0.034 0.032 -0.1342 0.6721 0.7282 16 O(17) Bbb -0.0011 0.081 0.029 0.027 -0.2704 0.6821 -0.6794 Bcc 0.0024 -0.177 -0.063 -0.059 0.9534 0.2880 -0.0902 Baa -0.0008 0.055 0.019 0.018 -0.2417 0.9441 0.2242 17 O(17) Bbb -0.0006 0.045 0.016 0.015 -0.0127 -0.2341 0.9721 Bcc 0.0014 -0.099 -0.035 -0.033 0.9703 0.2321 0.0685 Baa -0.0005 -0.261 -0.093 -0.087 -0.2341 0.9720 0.0223 18 H(1) Bbb -0.0005 -0.258 -0.092 -0.086 0.0601 -0.0084 0.9982 Bcc 0.0010 0.520 0.185 0.173 0.9704 0.2350 -0.0564 Baa -0.8634 62.473 22.292 20.839 -0.5280 0.6415 0.5564 19 O(17) Bbb -0.7756 56.119 20.025 18.719 0.8061 0.5848 0.0908 Bcc 1.6389 -118.592 -42.317 -39.558 0.2672 -0.4965 0.8259 Baa -1.5278 110.549 39.446 36.875 0.8132 -0.3426 -0.4704 20 O(17) Bbb -1.4825 107.274 38.278 35.783 0.5196 0.7916 0.3217 Bcc 3.0103 -217.822 -77.724 -72.658 0.2621 -0.5060 0.8217 --------------------------------------------------------------------------------- 1\1\GINC-NODE374\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-2.021334 8676,2.5229414112,-0.1432411072\C,-2.3080041762,1.5294852644,0.2012074 317\H,-2.4009354054,1.5530893363,1.2878301668\H,-3.2779593455,1.293702 5066,-0.233267672\C,-1.2689637521,0.5068930431,-0.2212147991\H,-1.1738 570874,0.5002848428,-1.3114042857\C,0.0911095448,0.7790844496,0.405354 8357\H,0.0102755304,0.7221699401,1.4931691262\H,0.3548357095,1.8082933 733,0.1577636038\C,1.2073558159,-0.1295513018,-0.0918520648\H,1.085429 5006,-0.3395602975,-1.1557212369\C,1.3998801847,-1.4096206277,0.688963 6474\H,0.5063359563,-2.0232048606,0.6006421783\H,1.5689473066,-1.18772 97896,1.743235588\H,2.2535130388,-1.9611259364,0.3002774216\O,-1.62607 8635,-0.8108992261,0.190336683\O,-2.7307671879,-1.240794336,-0.5974511 947\H,-3.4406335538,-1.2510067007,0.0521426907\O,2.4223378654,0.684608 0248,0.008883028\O,3.4233565579,0.151584884,-0.6238640407\\Version=EM6 4L-G09RevD.01\State=2-A\HF=-497.8647857\S2=0.754611\S2-1=0.\S2A=0.7500 14\RMSD=3.361e-09\RMSF=1.918e-05\Dipole=-1.4551457,0.2949738,0.4336735 \Quadrupole=-2.6496713,1.2820107,1.3676605,-2.5321392,-0.4429967,-1.20 2251\PG=C01 [X(C5H11O4)]\\@ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 1 days 19 hours 4 minutes 46.4 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 01:18:02 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-ss-r025.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.0213348676,2.5229414112,-0.1432411072 C,0,-2.3080041762,1.5294852644,0.2012074317 H,0,-2.4009354054,1.5530893363,1.2878301668 H,0,-3.2779593455,1.2937025066,-0.233267672 C,0,-1.2689637521,0.5068930431,-0.2212147991 H,0,-1.1738570874,0.5002848428,-1.3114042857 C,0,0.0911095448,0.7790844496,0.4053548357 H,0,0.0102755304,0.7221699401,1.4931691262 H,0,0.3548357095,1.8082933733,0.1577636038 C,0,1.2073558159,-0.1295513018,-0.0918520648 H,0,1.0854295006,-0.3395602975,-1.1557212369 C,0,1.3998801847,-1.4096206277,0.6889636474 H,0,0.5063359563,-2.0232048606,0.6006421783 H,0,1.5689473066,-1.1877297896,1.743235588 H,0,2.2535130388,-1.9611259364,0.3002774216 O,0,-1.626078635,-0.8108992261,0.190336683 O,0,-2.7307671879,-1.240794336,-0.5974511947 H,0,-3.4406335538,-1.2510067007,0.0521426907 O,0,2.4223378654,0.6846080248,0.008883028 O,0,3.4233565579,0.151584884,-0.6238640407 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0908 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5178 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0944 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.522 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.426 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0923 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0909 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5228 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0912 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5117 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.466 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0875 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0906 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0881 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4233 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9623 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2987 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.5125 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 107.797 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.2498 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.0463 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.4954 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.667 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.9265 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.1278 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.7678 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.4831 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.6795 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 105.6787 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.5444 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 106.9367 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.4512 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.0419 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 110.3852 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.1574 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.5643 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 115.4656 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 104.6965 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.7827 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.4544 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.2212 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 109.3392 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.2904 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.157 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.7043 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.2452 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 109.0771 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.2855 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.6611 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.1728 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -59.311 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 62.7205 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -178.8223 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -179.2579 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -57.2264 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 61.2308 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 59.8553 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -178.1132 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -59.656 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 61.3364 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -54.3339 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -174.0905 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -176.3795 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 67.9502 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -51.8065 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -60.6648 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -176.3351 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 63.9082 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 70.7899 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -50.0377 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -166.9778 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 36.9637 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -89.7932 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 150.082 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 161.0899 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) 34.3329 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -85.7919 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -82.1082 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 151.1348 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 31.01 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 63.3962 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -56.0827 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -176.5413 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -63.2502 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 177.2709 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 56.8123 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -178.9822 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 61.5389 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) -58.9197 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -167.1386 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -50.4416 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 68.6534 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -110.5194 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.021335 2.522941 -0.143241 2 6 0 -2.308004 1.529485 0.201207 3 1 0 -2.400935 1.553089 1.287830 4 1 0 -3.277959 1.293703 -0.233268 5 6 0 -1.268964 0.506893 -0.221215 6 1 0 -1.173857 0.500285 -1.311404 7 6 0 0.091110 0.779084 0.405355 8 1 0 0.010276 0.722170 1.493169 9 1 0 0.354836 1.808293 0.157764 10 6 0 1.207356 -0.129551 -0.091852 11 1 0 1.085430 -0.339560 -1.155721 12 6 0 1.399880 -1.409621 0.688964 13 1 0 0.506336 -2.023205 0.600642 14 1 0 1.568947 -1.187730 1.743236 15 1 0 2.253513 -1.961126 0.300277 16 8 0 -1.626079 -0.810899 0.190337 17 8 0 -2.730767 -1.240794 -0.597451 18 1 0 -3.440634 -1.251007 0.052143 19 8 0 2.422338 0.684608 0.008883 20 8 0 3.423357 0.151585 -0.623864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089853 0.000000 3 H 1.769936 1.090845 0.000000 4 H 1.760181 1.088658 1.774878 0.000000 5 C 2.153275 1.517808 2.157105 2.157609 0.000000 6 H 2.484746 2.152565 3.061068 2.493820 1.094350 7 C 2.793638 2.522008 2.754657 3.467462 1.521998 8 H 3.169867 2.774048 2.558619 3.757622 2.149863 9 H 2.499502 2.677749 2.989390 3.689839 2.115181 10 C 4.178852 3.898210 4.213617 4.707834 2.560069 11 H 4.344078 4.104873 4.659164 4.749487 2.670759 12 C 5.278477 4.756538 4.856181 5.480935 3.409425 13 H 5.254515 4.549908 4.659864 5.100801 3.198208 14 H 5.497090 4.979143 4.845560 5.792804 3.845068 15 H 6.211110 5.744704 5.915138 6.440168 4.332541 16 O 3.373721 2.437733 2.719069 2.708782 1.426002 17 O 3.856852 2.913938 3.386571 2.618344 2.309293 18 H 4.036740 3.006028 3.235869 2.565827 2.807327 19 O 4.811324 4.809048 5.064971 5.737859 3.702733 20 O 5.958103 5.952130 6.288177 6.809158 4.722948 6 7 8 9 10 6 H 0.000000 7 C 2.150612 0.000000 8 H 3.052382 1.092297 0.000000 9 H 2.491233 1.090928 1.755475 0.000000 10 C 2.748486 1.522774 2.161185 2.131746 0.000000 11 H 2.415358 2.162637 3.049565 2.621504 1.091232 12 C 3.778007 2.565881 2.668760 3.424801 1.511726 13 H 3.584267 2.839608 2.929123 3.859983 2.134690 14 H 4.438828 2.800408 2.477843 3.600548 2.148962 15 H 4.516960 3.492246 3.695292 4.223009 2.145431 16 O 2.044244 2.350110 2.593324 3.284091 2.927835 17 O 2.442346 3.612273 3.967019 4.403207 4.123021 18 H 3.172469 4.088917 4.228328 4.876070 4.783534 19 O 3.835329 2.366589 2.832413 2.357838 1.466010 20 O 4.661403 3.543574 4.056664 3.573716 2.296243 11 12 13 14 15 11 H 0.000000 12 C 2.155637 0.000000 13 H 2.500964 1.087524 0.000000 14 H 3.058943 1.090554 1.769938 0.000000 15 H 2.472615 1.088083 1.773894 1.774514 0.000000 16 O 3.063708 3.124664 2.487012 3.572350 4.048004 17 O 3.960713 4.329620 3.539270 4.895832 5.115451 18 H 4.772307 4.884800 4.059028 5.287693 5.743618 19 O 2.047571 2.427699 3.369494 2.691078 2.667081 20 O 2.447447 2.873210 3.839028 3.291771 2.585753 16 17 18 19 20 16 O 0.000000 17 O 1.423291 0.000000 18 H 1.872272 0.962282 0.000000 19 O 4.319623 5.534375 6.174375 0.000000 20 O 5.204430 6.309727 7.038367 1.298661 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.009338 2.539900 -0.143010 2 6 0 -2.301490 1.546774 0.197762 3 1 0 -2.395163 1.567095 1.284388 4 1 0 -3.272323 1.317595 -0.238285 5 6 0 -1.267494 0.520213 -0.227400 6 1 0 -1.171554 0.516887 -1.317532 7 6 0 0.093489 0.783084 0.401170 8 1 0 0.011491 0.722821 1.488717 9 1 0 0.362809 1.811748 0.157361 10 6 0 1.205348 -0.129668 -0.098320 11 1 0 1.083170 -0.335342 -1.163007 12 6 0 1.390531 -1.413432 0.678194 13 1 0 0.493850 -2.022007 0.587046 14 1 0 1.559920 -1.196091 1.733362 15 1 0 2.241568 -1.968059 0.288260 16 8 0 -1.631846 -0.797107 0.179293 17 8 0 -2.738147 -1.218461 -0.610844 18 1 0 -3.448575 -1.227200 0.038158 19 8 0 2.424505 0.677747 0.006189 20 8 0 3.423217 0.141674 -0.627626 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1125898 0.7861773 0.6817163 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 489.8517826507 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 489.8401191243 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r025.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864785660 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.80777773D+02 **** Warning!!: The largest beta MO coefficient is 0.85108901D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.71D+01 1.67D+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= 7.42D+00 4.98D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.23D-01 1.51D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.67D-02 1.17D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.35D-04 1.19D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.21D-06 1.04D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.13D-08 1.19D-05. 44 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.09D-10 1.12D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.95D-12 1.01D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.79D-14 9.46D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.20D-14 6.34D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.36D-14 1.11D-08. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 5.58D-15 6.24D-09. 2 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 4.99D-15 5.79D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 482 with 63 vectors. Isotropic polarizability for W= 0.000000 84.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -19.36872 -19.32380 -19.32106 -19.31752 -10.35782 Alpha occ. eigenvalues -- -10.35695 -10.30556 -10.28971 -10.28043 -1.30416 Alpha occ. eigenvalues -- -1.24828 -1.03500 -0.98904 -0.88995 -0.85458 Alpha occ. eigenvalues -- -0.80490 -0.71426 -0.69574 -0.65016 -0.62112 Alpha occ. eigenvalues -- -0.59479 -0.59233 -0.57142 -0.55892 -0.53268 Alpha occ. eigenvalues -- -0.52702 -0.49654 -0.48703 -0.47815 -0.47238 Alpha occ. eigenvalues -- -0.45691 -0.44070 -0.43426 -0.40370 -0.36627 Alpha occ. eigenvalues -- -0.36296 -0.35983 Alpha virt. eigenvalues -- 0.02541 0.03651 0.03696 0.04120 0.05280 Alpha virt. eigenvalues -- 0.05662 0.05750 0.06341 0.07441 0.07838 Alpha virt. eigenvalues -- 0.08006 0.09186 0.10276 0.10704 0.11128 Alpha virt. eigenvalues -- 0.11562 0.11777 0.12191 0.13117 0.13292 Alpha virt. eigenvalues -- 0.13875 0.13969 0.14525 0.14821 0.15334 Alpha virt. eigenvalues -- 0.15440 0.15935 0.16670 0.16786 0.17113 Alpha virt. eigenvalues -- 0.18262 0.18717 0.18977 0.19382 0.20232 Alpha virt. eigenvalues -- 0.20862 0.21687 0.22279 0.22635 0.23369 Alpha virt. eigenvalues -- 0.23834 0.24154 0.24666 0.25137 0.25591 Alpha virt. eigenvalues -- 0.25705 0.26244 0.26504 0.26860 0.27194 Alpha virt. eigenvalues -- 0.28469 0.28647 0.28992 0.30042 0.30753 Alpha virt. eigenvalues -- 0.31393 0.31857 0.31978 0.32707 0.33784 Alpha virt. eigenvalues -- 0.33856 0.34115 0.34561 0.35092 0.35659 Alpha virt. eigenvalues -- 0.35736 0.36607 0.37081 0.37468 0.37833 Alpha virt. eigenvalues -- 0.38202 0.38543 0.38768 0.39620 0.40265 Alpha virt. eigenvalues -- 0.40735 0.41106 0.41449 0.41830 0.42839 Alpha virt. eigenvalues -- 0.43221 0.43613 0.43846 0.44003 0.44693 Alpha virt. eigenvalues -- 0.44750 0.45570 0.45954 0.46145 0.47086 Alpha virt. eigenvalues -- 0.47340 0.47933 0.48267 0.49124 0.49682 Alpha virt. eigenvalues -- 0.50289 0.51245 0.51594 0.51905 0.52406 Alpha virt. eigenvalues -- 0.53120 0.53669 0.54364 0.55126 0.55778 Alpha virt. eigenvalues -- 0.56393 0.57254 0.57538 0.58184 0.58419 Alpha virt. eigenvalues -- 0.59155 0.59565 0.60623 0.60729 0.61440 Alpha virt. eigenvalues -- 0.62573 0.62966 0.63732 0.63881 0.64587 Alpha virt. eigenvalues -- 0.66173 0.67067 0.67339 0.67883 0.69714 Alpha virt. eigenvalues -- 0.70247 0.71277 0.72162 0.72251 0.73160 Alpha virt. eigenvalues -- 0.73909 0.74266 0.74685 0.75500 0.75700 Alpha virt. eigenvalues -- 0.76171 0.76682 0.78401 0.79178 0.79765 Alpha virt. eigenvalues -- 0.80562 0.81119 0.81485 0.81883 0.82142 Alpha virt. eigenvalues -- 0.82792 0.83042 0.84560 0.85239 0.85386 Alpha virt. eigenvalues -- 0.86032 0.86755 0.87566 0.87784 0.88772 Alpha virt. eigenvalues -- 0.89098 0.89834 0.90543 0.91085 0.91547 Alpha virt. eigenvalues -- 0.91857 0.92945 0.93379 0.94028 0.94408 Alpha virt. eigenvalues -- 0.94640 0.96055 0.96303 0.96956 0.97788 Alpha virt. eigenvalues -- 0.98515 0.98736 0.99026 1.00450 1.00995 Alpha virt. eigenvalues -- 1.01638 1.01852 1.02346 1.03252 1.04240 Alpha virt. eigenvalues -- 1.04338 1.05105 1.05292 1.06573 1.07680 Alpha virt. eigenvalues -- 1.08045 1.08418 1.08822 1.09605 1.10287 Alpha virt. eigenvalues -- 1.10659 1.11262 1.12446 1.13446 1.14212 Alpha virt. eigenvalues -- 1.14518 1.15039 1.16383 1.17082 1.17906 Alpha virt. eigenvalues -- 1.18543 1.19304 1.19980 1.20436 1.21333 Alpha virt. eigenvalues -- 1.22182 1.23475 1.23523 1.24535 1.24905 Alpha virt. eigenvalues -- 1.27103 1.27246 1.27986 1.28592 1.29551 Alpha virt. eigenvalues -- 1.30758 1.31719 1.32132 1.33677 1.34585 Alpha virt. eigenvalues -- 1.35136 1.36221 1.36922 1.37439 1.37612 Alpha virt. eigenvalues -- 1.38818 1.39278 1.40001 1.41341 1.41759 Alpha virt. eigenvalues -- 1.42688 1.43043 1.44409 1.44681 1.45850 Alpha virt. eigenvalues -- 1.46142 1.46571 1.48209 1.48549 1.49383 Alpha virt. eigenvalues -- 1.51237 1.52212 1.52333 1.53466 1.53657 Alpha virt. eigenvalues -- 1.54486 1.54723 1.56457 1.56591 1.57619 Alpha virt. eigenvalues -- 1.57724 1.58502 1.58880 1.59650 1.59937 Alpha virt. eigenvalues -- 1.61441 1.61712 1.62635 1.63149 1.64771 Alpha virt. eigenvalues -- 1.65320 1.65629 1.66109 1.66840 1.67224 Alpha virt. eigenvalues -- 1.68025 1.69634 1.69794 1.70988 1.71376 Alpha virt. eigenvalues -- 1.72505 1.73253 1.73845 1.74281 1.75387 Alpha virt. eigenvalues -- 1.75925 1.77017 1.78286 1.79160 1.79571 Alpha virt. eigenvalues -- 1.80003 1.81523 1.82717 1.83041 1.84149 Alpha virt. eigenvalues -- 1.85261 1.85770 1.88180 1.88288 1.89133 Alpha virt. eigenvalues -- 1.89450 1.91373 1.92072 1.93182 1.94531 Alpha virt. eigenvalues -- 1.94817 1.97692 1.98112 1.98914 2.00295 Alpha virt. eigenvalues -- 2.00943 2.03316 2.03926 2.04162 2.04973 Alpha virt. eigenvalues -- 2.07002 2.08083 2.08295 2.08418 2.09226 Alpha virt. eigenvalues -- 2.10407 2.11111 2.12264 2.13264 2.14244 Alpha virt. eigenvalues -- 2.14925 2.16011 2.17065 2.17800 2.19242 Alpha virt. eigenvalues -- 2.19585 2.20732 2.22146 2.22366 2.23417 Alpha virt. eigenvalues -- 2.24537 2.25868 2.26542 2.27828 2.30038 Alpha virt. eigenvalues -- 2.30240 2.32824 2.33503 2.34544 2.35957 Alpha virt. eigenvalues -- 2.36609 2.37159 2.40104 2.40770 2.41552 Alpha virt. eigenvalues -- 2.43448 2.45182 2.45407 2.47313 2.48619 Alpha virt. eigenvalues -- 2.49050 2.49482 2.50607 2.53499 2.54581 Alpha virt. eigenvalues -- 2.56332 2.57265 2.59705 2.60652 2.63799 Alpha virt. eigenvalues -- 2.66081 2.67481 2.68421 2.69408 2.72012 Alpha virt. eigenvalues -- 2.73131 2.74513 2.75884 2.77263 2.77767 Alpha virt. eigenvalues -- 2.80435 2.84537 2.85616 2.87255 2.89681 Alpha virt. eigenvalues -- 2.91484 2.92202 2.93384 2.95709 2.97510 Alpha virt. eigenvalues -- 2.99127 3.00355 3.02160 3.04256 3.08015 Alpha virt. eigenvalues -- 3.12251 3.15365 3.15946 3.17030 3.18602 Alpha virt. eigenvalues -- 3.21043 3.21878 3.25056 3.26849 3.27849 Alpha virt. eigenvalues -- 3.28681 3.30057 3.30701 3.33351 3.34384 Alpha virt. eigenvalues -- 3.35323 3.36384 3.38093 3.41861 3.43787 Alpha virt. eigenvalues -- 3.44041 3.44809 3.46799 3.47469 3.48019 Alpha virt. eigenvalues -- 3.49725 3.51206 3.51601 3.52662 3.53122 Alpha virt. eigenvalues -- 3.55422 3.57039 3.57501 3.58961 3.59538 Alpha virt. eigenvalues -- 3.60847 3.63458 3.64226 3.66889 3.67032 Alpha virt. eigenvalues -- 3.68633 3.68924 3.70428 3.72037 3.73478 Alpha virt. eigenvalues -- 3.74786 3.75085 3.76540 3.77455 3.78448 Alpha virt. eigenvalues -- 3.78872 3.82981 3.83770 3.84078 3.85546 Alpha virt. eigenvalues -- 3.87877 3.89843 3.92157 3.92548 3.94980 Alpha virt. eigenvalues -- 3.95419 3.96572 3.97269 3.99154 4.00582 Alpha virt. eigenvalues -- 4.01270 4.02676 4.04772 4.05555 4.06745 Alpha virt. eigenvalues -- 4.07495 4.08140 4.10147 4.10869 4.11830 Alpha virt. eigenvalues -- 4.12550 4.13607 4.14724 4.17011 4.17668 Alpha virt. eigenvalues -- 4.18166 4.21246 4.23172 4.24962 4.26625 Alpha virt. eigenvalues -- 4.28807 4.29648 4.30668 4.32164 4.33322 Alpha virt. eigenvalues -- 4.36351 4.37970 4.38727 4.40036 4.40960 Alpha virt. eigenvalues -- 4.43218 4.44557 4.46390 4.48328 4.50147 Alpha virt. eigenvalues -- 4.51059 4.52819 4.53247 4.55379 4.58088 Alpha virt. eigenvalues -- 4.58736 4.60067 4.61619 4.62456 4.63183 Alpha virt. eigenvalues -- 4.64030 4.65385 4.68138 4.68400 4.69989 Alpha virt. eigenvalues -- 4.70902 4.72425 4.75307 4.77639 4.79706 Alpha virt. eigenvalues -- 4.80517 4.82039 4.84825 4.86042 4.88251 Alpha virt. eigenvalues -- 4.88614 4.92024 4.92377 4.93202 4.95948 Alpha virt. eigenvalues -- 4.98329 5.00452 5.01186 5.02362 5.04776 Alpha virt. eigenvalues -- 5.06015 5.07868 5.08155 5.10648 5.12266 Alpha virt. eigenvalues -- 5.13572 5.14961 5.16786 5.17549 5.19608 Alpha virt. eigenvalues -- 5.20051 5.20840 5.22573 5.24061 5.25744 Alpha virt. eigenvalues -- 5.28258 5.29439 5.30469 5.33452 5.35371 Alpha virt. eigenvalues -- 5.38192 5.39762 5.42427 5.44542 5.47610 Alpha virt. eigenvalues -- 5.48764 5.51540 5.54991 5.55219 5.59323 Alpha virt. eigenvalues -- 5.62392 5.65486 5.66485 5.68724 5.69762 Alpha virt. eigenvalues -- 5.75967 5.81042 5.84153 5.87173 5.87747 Alpha virt. eigenvalues -- 5.89428 5.93145 5.95190 5.95880 5.97251 Alpha virt. eigenvalues -- 5.98779 5.99236 6.03352 6.05312 6.10401 Alpha virt. eigenvalues -- 6.18204 6.20168 6.22401 6.25347 6.26420 Alpha virt. eigenvalues -- 6.29361 6.31955 6.33283 6.38993 6.41627 Alpha virt. eigenvalues -- 6.43303 6.46928 6.48356 6.49991 6.55264 Alpha virt. eigenvalues -- 6.57189 6.57610 6.59302 6.60908 6.63406 Alpha virt. eigenvalues -- 6.66162 6.68253 6.69878 6.72737 6.76069 Alpha virt. eigenvalues -- 6.77445 6.79481 6.80886 6.89011 6.90851 Alpha virt. eigenvalues -- 6.91696 6.94405 6.95775 7.00622 7.02935 Alpha virt. eigenvalues -- 7.03862 7.07903 7.13286 7.15601 7.18437 Alpha virt. eigenvalues -- 7.19329 7.26681 7.29177 7.31963 7.35840 Alpha virt. eigenvalues -- 7.38386 7.45815 7.47128 7.58372 7.75472 Alpha virt. eigenvalues -- 7.81896 7.86261 7.96232 8.20883 8.32994 Alpha virt. eigenvalues -- 8.36858 13.42529 14.88202 15.10414 15.61354 Alpha virt. eigenvalues -- 17.35609 17.63176 18.00663 18.39387 18.83698 Beta occ. eigenvalues -- -19.35975 -19.32380 -19.32106 -19.30075 -10.35784 Beta occ. eigenvalues -- -10.35730 -10.30555 -10.28971 -10.28019 -1.27565 Beta occ. eigenvalues -- -1.24827 -1.03472 -0.96467 -0.88294 -0.84391 Beta occ. eigenvalues -- -0.80422 -0.70867 -0.69356 -0.64998 -0.60531 Beta occ. eigenvalues -- -0.59030 -0.57267 -0.55696 -0.55177 -0.52651 Beta occ. eigenvalues -- -0.50644 -0.49549 -0.48446 -0.47129 -0.46940 Beta occ. eigenvalues -- -0.44995 -0.43293 -0.42722 -0.40358 -0.36540 Beta occ. eigenvalues -- -0.34425 Beta virt. eigenvalues -- -0.02707 0.02541 0.03649 0.03713 0.04177 Beta virt. eigenvalues -- 0.05321 0.05698 0.05758 0.06363 0.07457 Beta virt. eigenvalues -- 0.07842 0.08152 0.09198 0.10302 0.10721 Beta virt. eigenvalues -- 0.11151 0.11603 0.11815 0.12308 0.13154 Beta virt. eigenvalues -- 0.13339 0.13910 0.14012 0.14537 0.14926 Beta virt. eigenvalues -- 0.15462 0.15565 0.15978 0.16693 0.16845 Beta virt. eigenvalues -- 0.17261 0.18321 0.18731 0.19072 0.19429 Beta virt. eigenvalues -- 0.20291 0.20885 0.22175 0.22339 0.22680 Beta virt. eigenvalues -- 0.23490 0.23953 0.24175 0.24732 0.25343 Beta virt. eigenvalues -- 0.25730 0.25991 0.26301 0.26641 0.27015 Beta virt. eigenvalues -- 0.27417 0.28544 0.28792 0.29095 0.30093 Beta virt. eigenvalues -- 0.30794 0.31551 0.31946 0.32019 0.32755 Beta virt. eigenvalues -- 0.33855 0.33874 0.34201 0.34609 0.35226 Beta virt. eigenvalues -- 0.35704 0.35748 0.36632 0.37109 0.37495 Beta virt. eigenvalues -- 0.37843 0.38221 0.38581 0.38819 0.39664 Beta virt. eigenvalues -- 0.40332 0.40747 0.41103 0.41469 0.41880 Beta virt. eigenvalues -- 0.42873 0.43250 0.43639 0.43874 0.44040 Beta virt. eigenvalues -- 0.44709 0.44770 0.45588 0.45965 0.46189 Beta virt. eigenvalues -- 0.47101 0.47369 0.47933 0.48341 0.49150 Beta virt. eigenvalues -- 0.49694 0.50323 0.51259 0.51616 0.51923 Beta virt. eigenvalues -- 0.52440 0.53169 0.53707 0.54418 0.55205 Beta virt. eigenvalues -- 0.55825 0.56413 0.57273 0.57559 0.58220 Beta virt. eigenvalues -- 0.58423 0.59237 0.59588 0.60648 0.60778 Beta virt. eigenvalues -- 0.61469 0.62597 0.62994 0.63777 0.63913 Beta virt. eigenvalues -- 0.64750 0.66196 0.67116 0.67381 0.68125 Beta virt. eigenvalues -- 0.69730 0.70286 0.71322 0.72242 0.72298 Beta virt. eigenvalues -- 0.73236 0.73955 0.74351 0.74759 0.75585 Beta virt. eigenvalues -- 0.75745 0.76212 0.77063 0.78642 0.79286 Beta virt. eigenvalues -- 0.79848 0.80619 0.81201 0.81514 0.82065 Beta virt. eigenvalues -- 0.82261 0.82833 0.83149 0.84742 0.85277 Beta virt. eigenvalues -- 0.85551 0.86129 0.86834 0.87588 0.87820 Beta virt. eigenvalues -- 0.88843 0.89134 0.89963 0.90664 0.91130 Beta virt. eigenvalues -- 0.91641 0.91936 0.92967 0.93432 0.94055 Beta virt. eigenvalues -- 0.94501 0.94700 0.96109 0.96333 0.97001 Beta virt. eigenvalues -- 0.97893 0.98564 0.98755 0.99255 1.00459 Beta virt. eigenvalues -- 1.01032 1.01721 1.01899 1.02373 1.03335 Beta virt. eigenvalues -- 1.04306 1.04546 1.05143 1.05315 1.06638 Beta virt. eigenvalues -- 1.07736 1.08109 1.08521 1.08859 1.09677 Beta virt. eigenvalues -- 1.10362 1.10693 1.11290 1.12469 1.13525 Beta virt. eigenvalues -- 1.14276 1.14540 1.15104 1.16409 1.17158 Beta virt. eigenvalues -- 1.17943 1.18636 1.19319 1.20005 1.20511 Beta virt. eigenvalues -- 1.21367 1.22268 1.23510 1.23571 1.24656 Beta virt. eigenvalues -- 1.24958 1.27203 1.27277 1.28016 1.28654 Beta virt. eigenvalues -- 1.29654 1.30795 1.31785 1.32182 1.33715 Beta virt. eigenvalues -- 1.34624 1.35160 1.36317 1.37002 1.37477 Beta virt. eigenvalues -- 1.37774 1.38876 1.39313 1.40144 1.41409 Beta virt. eigenvalues -- 1.41836 1.42778 1.43357 1.44483 1.44719 Beta virt. eigenvalues -- 1.45952 1.46217 1.46688 1.48248 1.48632 Beta virt. eigenvalues -- 1.49569 1.51299 1.52279 1.52430 1.53542 Beta virt. eigenvalues -- 1.53728 1.54540 1.54910 1.56517 1.56644 Beta virt. eigenvalues -- 1.57746 1.57761 1.58577 1.58904 1.59762 Beta virt. eigenvalues -- 1.60024 1.61481 1.61754 1.62729 1.63170 Beta virt. eigenvalues -- 1.64806 1.65392 1.65776 1.66174 1.66907 Beta virt. eigenvalues -- 1.67258 1.68066 1.69741 1.69852 1.71060 Beta virt. eigenvalues -- 1.71435 1.72546 1.73366 1.73933 1.74328 Beta virt. eigenvalues -- 1.75434 1.75987 1.77163 1.78313 1.79261 Beta virt. eigenvalues -- 1.79632 1.80082 1.81639 1.82784 1.83073 Beta virt. eigenvalues -- 1.84235 1.85353 1.85897 1.88209 1.88373 Beta virt. eigenvalues -- 1.89234 1.89577 1.91440 1.92142 1.93231 Beta virt. eigenvalues -- 1.94725 1.95007 1.97803 1.98364 1.99048 Beta virt. eigenvalues -- 2.00456 2.00998 2.03434 2.04188 2.04242 Beta virt. eigenvalues -- 2.05282 2.07165 2.08420 2.08486 2.08673 Beta virt. eigenvalues -- 2.09488 2.10805 2.11457 2.12586 2.13805 Beta virt. eigenvalues -- 2.14461 2.15584 2.16559 2.17196 2.18247 Beta virt. eigenvalues -- 2.19419 2.19815 2.21162 2.22453 2.22833 Beta virt. eigenvalues -- 2.23729 2.25068 2.26459 2.26690 2.28037 Beta virt. eigenvalues -- 2.30257 2.30754 2.33095 2.33762 2.34975 Beta virt. eigenvalues -- 2.36056 2.36879 2.37263 2.40254 2.40869 Beta virt. eigenvalues -- 2.41727 2.43711 2.45523 2.45594 2.47534 Beta virt. eigenvalues -- 2.48809 2.49340 2.49741 2.50699 2.53754 Beta virt. eigenvalues -- 2.54675 2.56439 2.57423 2.60104 2.60831 Beta virt. eigenvalues -- 2.64114 2.66167 2.67736 2.68654 2.69786 Beta virt. eigenvalues -- 2.72170 2.73214 2.74632 2.76069 2.77494 Beta virt. eigenvalues -- 2.78007 2.80642 2.84767 2.85815 2.87511 Beta virt. eigenvalues -- 2.89986 2.91695 2.92524 2.93553 2.95922 Beta virt. eigenvalues -- 2.97695 2.99377 3.00524 3.02526 3.04493 Beta virt. eigenvalues -- 3.08293 3.12660 3.15413 3.16035 3.17132 Beta virt. eigenvalues -- 3.18972 3.21303 3.22544 3.25143 3.26896 Beta virt. eigenvalues -- 3.27930 3.28784 3.30192 3.31009 3.33522 Beta virt. eigenvalues -- 3.34456 3.35464 3.36582 3.38733 3.42020 Beta virt. eigenvalues -- 3.43948 3.44140 3.44894 3.46962 3.47571 Beta virt. eigenvalues -- 3.48067 3.49804 3.51349 3.51685 3.52737 Beta virt. eigenvalues -- 3.53156 3.55473 3.57175 3.57521 3.58997 Beta virt. eigenvalues -- 3.59583 3.60894 3.63518 3.64257 3.66920 Beta virt. eigenvalues -- 3.67092 3.68700 3.68992 3.70472 3.72115 Beta virt. eigenvalues -- 3.73513 3.74832 3.75166 3.76634 3.77491 Beta virt. eigenvalues -- 3.78498 3.78984 3.83008 3.83811 3.84141 Beta virt. eigenvalues -- 3.85574 3.87900 3.89893 3.92216 3.92645 Beta virt. eigenvalues -- 3.95074 3.95470 3.96688 3.97344 3.99269 Beta virt. eigenvalues -- 4.00656 4.01374 4.02730 4.04846 4.05700 Beta virt. eigenvalues -- 4.06885 4.07541 4.08180 4.10230 4.11002 Beta virt. eigenvalues -- 4.11874 4.12634 4.13690 4.14832 4.17090 Beta virt. eigenvalues -- 4.17759 4.18227 4.21338 4.23277 4.25110 Beta virt. eigenvalues -- 4.26724 4.28908 4.29979 4.30749 4.32342 Beta virt. eigenvalues -- 4.33983 4.36523 4.38104 4.39609 4.40348 Beta virt. eigenvalues -- 4.41271 4.43302 4.44954 4.46479 4.48709 Beta virt. eigenvalues -- 4.50258 4.51428 4.53113 4.53760 4.55459 Beta virt. eigenvalues -- 4.58483 4.59152 4.60481 4.61793 4.62592 Beta virt. eigenvalues -- 4.63264 4.64179 4.65574 4.68229 4.68519 Beta virt. eigenvalues -- 4.70187 4.71207 4.72531 4.75495 4.77983 Beta virt. eigenvalues -- 4.80229 4.80650 4.82342 4.85038 4.86469 Beta virt. eigenvalues -- 4.88507 4.89021 4.92087 4.92446 4.93251 Beta virt. eigenvalues -- 4.96178 4.98492 5.00519 5.01215 5.02437 Beta virt. eigenvalues -- 5.04812 5.06113 5.07918 5.08200 5.10700 Beta virt. eigenvalues -- 5.12299 5.13622 5.15009 5.16866 5.17618 Beta virt. eigenvalues -- 5.19626 5.20096 5.20866 5.22648 5.24114 Beta virt. eigenvalues -- 5.25801 5.28274 5.29476 5.30522 5.33511 Beta virt. eigenvalues -- 5.35402 5.38235 5.39821 5.42482 5.44569 Beta virt. eigenvalues -- 5.47622 5.48841 5.51592 5.55054 5.55246 Beta virt. eigenvalues -- 5.59410 5.62471 5.65610 5.66535 5.68801 Beta virt. eigenvalues -- 5.69967 5.76874 5.81115 5.84275 5.87383 Beta virt. eigenvalues -- 5.87978 5.89674 5.93474 5.95335 5.95944 Beta virt. eigenvalues -- 5.97467 5.99578 6.00047 6.04805 6.05705 Beta virt. eigenvalues -- 6.10579 6.18318 6.23064 6.24352 6.27856 Beta virt. eigenvalues -- 6.28296 6.30088 6.32603 6.33538 6.39502 Beta virt. eigenvalues -- 6.41849 6.45101 6.47032 6.49581 6.51630 Beta virt. eigenvalues -- 6.55580 6.57437 6.58069 6.59657 6.62625 Beta virt. eigenvalues -- 6.65292 6.66301 6.68650 6.70456 6.73901 Beta virt. eigenvalues -- 6.77507 6.80496 6.82059 6.84971 6.89031 Beta virt. eigenvalues -- 6.91748 6.92179 6.94785 7.00057 7.02139 Beta virt. eigenvalues -- 7.03768 7.04247 7.08059 7.13369 7.17272 Beta virt. eigenvalues -- 7.19473 7.22184 7.27784 7.31511 7.32304 Beta virt. eigenvalues -- 7.35957 7.39821 7.45965 7.50062 7.58414 Beta virt. eigenvalues -- 7.75483 7.82753 7.86404 7.97483 8.20933 Beta virt. eigenvalues -- 8.33938 8.36899 13.45440 14.89165 15.10831 Beta virt. eigenvalues -- 15.61408 17.35614 17.63181 18.00670 18.39393 Beta virt. eigenvalues -- 18.83700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.367998 0.409576 0.009578 -0.000993 0.008656 -0.005653 2 C 0.409576 6.261211 0.392847 0.441441 -0.251483 -0.161632 3 H 0.009578 0.392847 0.432947 -0.021899 -0.027822 -0.026286 4 H -0.000993 0.441441 -0.021899 0.377948 -0.068190 -0.003876 5 C 0.008656 -0.251483 -0.027822 -0.068190 5.679426 0.426527 6 H -0.005653 -0.161632 -0.026286 -0.003876 0.426527 0.564901 7 C -0.014429 0.082886 -0.013366 0.016168 -0.210035 -0.055417 8 H -0.007650 -0.084774 -0.042580 -0.000974 0.018509 0.042548 9 H -0.009336 0.039005 0.001329 0.005023 -0.067374 -0.021748 10 C 0.006702 -0.049553 0.008680 0.000033 -0.071198 0.006598 11 H 0.001387 0.010468 0.000195 0.000345 0.026845 -0.009516 12 C -0.001482 0.004466 -0.000099 -0.000033 -0.039320 -0.006174 13 H 0.000020 0.000327 0.000038 0.000076 -0.005181 0.000958 14 H -0.000261 -0.000570 0.000260 0.000096 -0.005227 0.000459 15 H -0.000205 -0.000932 -0.000205 0.000024 -0.006787 -0.000033 16 O -0.002325 0.093841 0.030286 -0.002388 -0.092192 -0.051068 17 O -0.000823 -0.031261 0.004038 -0.011786 -0.028111 -0.003352 18 H -0.001620 0.017816 0.000613 0.008333 -0.032239 0.001640 19 O -0.000041 0.002612 0.000167 0.000126 0.018734 -0.004041 20 O 0.000071 0.000615 0.000003 -0.000027 0.006363 0.000670 7 8 9 10 11 12 1 H -0.014429 -0.007650 -0.009336 0.006702 0.001387 -0.001482 2 C 0.082886 -0.084774 0.039005 -0.049553 0.010468 0.004466 3 H -0.013366 -0.042580 0.001329 0.008680 0.000195 -0.000099 4 H 0.016168 -0.000974 0.005023 0.000033 0.000345 -0.000033 5 C -0.210035 0.018509 -0.067374 -0.071198 0.026845 -0.039320 6 H -0.055417 0.042548 -0.021748 0.006598 -0.009516 -0.006174 7 C 5.995985 0.253351 0.495488 -0.240007 -0.022450 0.087691 8 H 0.253351 0.732533 -0.027737 -0.080827 0.036712 -0.074617 9 H 0.495488 -0.027737 0.482060 -0.123693 0.002207 0.002659 10 C -0.240007 -0.080827 -0.123693 6.332521 0.255607 -0.171020 11 H -0.022450 0.036712 0.002207 0.255607 0.601252 -0.150482 12 C 0.087691 -0.074617 0.002659 -0.171020 -0.150482 6.134017 13 H -0.000697 0.008527 0.002606 0.060766 0.024325 0.266780 14 H 0.008475 -0.020830 -0.001541 -0.053399 -0.020141 0.430322 15 H -0.007424 -0.007043 -0.001632 -0.041647 -0.043269 0.480677 16 O 0.048153 -0.033133 -0.001426 -0.003140 0.011074 -0.011700 17 O -0.020826 -0.002530 -0.002318 0.008736 -0.002650 -0.002765 18 H 0.004914 0.000205 0.000673 -0.000499 -0.000283 0.002069 19 O -0.024123 -0.020863 0.053388 -0.173567 -0.023407 0.086955 20 O -0.035111 0.002772 -0.005005 -0.121868 0.067912 0.017324 13 14 15 16 17 18 1 H 0.000020 -0.000261 -0.000205 -0.002325 -0.000823 -0.001620 2 C 0.000327 -0.000570 -0.000932 0.093841 -0.031261 0.017816 3 H 0.000038 0.000260 -0.000205 0.030286 0.004038 0.000613 4 H 0.000076 0.000096 0.000024 -0.002388 -0.011786 0.008333 5 C -0.005181 -0.005227 -0.006787 -0.092192 -0.028111 -0.032239 6 H 0.000958 0.000459 -0.000033 -0.051068 -0.003352 0.001640 7 C -0.000697 0.008475 -0.007424 0.048153 -0.020826 0.004914 8 H 0.008527 -0.020830 -0.007043 -0.033133 -0.002530 0.000205 9 H 0.002606 -0.001541 -0.001632 -0.001426 -0.002318 0.000673 10 C 0.060766 -0.053399 -0.041647 -0.003140 0.008736 -0.000499 11 H 0.024325 -0.020141 -0.043269 0.011074 -0.002650 -0.000283 12 C 0.266780 0.430322 0.480677 -0.011700 -0.002765 0.002069 13 H 0.350944 -0.017966 -0.030467 0.002765 -0.004314 0.000719 14 H -0.017966 0.379521 0.024508 0.000681 -0.000178 -0.000015 15 H -0.030467 0.024508 0.368913 -0.003171 0.000355 0.000081 16 O 0.002765 0.000681 -0.003171 8.644844 -0.260714 0.056602 17 O -0.004314 -0.000178 0.000355 -0.260714 8.540827 0.166241 18 H 0.000719 -0.000015 0.000081 0.056602 0.166241 0.593638 19 O -0.005940 0.021511 0.006211 0.001212 -0.000087 0.000023 20 O -0.002846 0.003838 0.001610 0.000295 -0.000149 0.000009 19 20 1 H -0.000041 0.000071 2 C 0.002612 0.000615 3 H 0.000167 0.000003 4 H 0.000126 -0.000027 5 C 0.018734 0.006363 6 H -0.004041 0.000670 7 C -0.024123 -0.035111 8 H -0.020863 0.002772 9 H 0.053388 -0.005005 10 C -0.173567 -0.121868 11 H -0.023407 0.067912 12 C 0.086955 0.017324 13 H -0.005940 -0.002846 14 H 0.021511 0.003838 15 H 0.006211 0.001610 16 O 0.001212 0.000295 17 O -0.000087 -0.000149 18 H 0.000023 0.000009 19 O 8.584803 -0.288737 20 O -0.288737 8.747305 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004080 0.004382 0.000570 -0.001021 0.000578 0.000728 2 C 0.004382 -0.003062 0.001931 -0.000130 0.006074 -0.000001 3 H 0.000570 0.001931 0.000266 -0.000251 -0.001455 0.000444 4 H -0.001021 -0.000130 -0.000251 0.000462 0.000526 -0.001169 5 C 0.000578 0.006074 -0.001455 0.000526 0.003437 -0.003365 6 H 0.000728 -0.000001 0.000444 -0.001169 -0.003365 0.003167 7 C -0.004082 0.007432 0.000145 0.001139 0.003324 0.000351 8 H -0.004443 -0.015001 -0.001068 0.000037 0.001295 0.001109 9 H 0.002065 0.000796 0.000139 0.000042 0.002895 0.000299 10 C -0.002764 -0.003411 -0.000157 0.000074 -0.014033 -0.000591 11 H -0.000229 -0.002816 -0.000029 -0.000109 -0.007357 -0.000865 12 C 0.000158 0.002617 -0.000185 0.000115 0.004834 -0.000388 13 H 0.000049 0.000029 0.000024 0.000021 -0.001420 0.000134 14 H -0.000002 0.000164 -0.000030 -0.000003 0.000340 0.000002 15 H -0.000001 0.000320 -0.000003 0.000012 0.001798 0.000006 16 O -0.000294 0.001124 -0.000257 0.000094 -0.001938 0.000538 17 O -0.000107 -0.000770 0.000015 0.000036 0.000633 -0.000222 18 H -0.000082 0.000012 -0.000039 0.000043 -0.000095 -0.000067 19 O 0.000499 0.000912 0.000041 0.000083 0.004103 -0.000139 20 O -0.000088 -0.000487 -0.000010 -0.000044 -0.001889 0.000314 7 8 9 10 11 12 1 H -0.004082 -0.004443 0.002065 -0.002764 -0.000229 0.000158 2 C 0.007432 -0.015001 0.000796 -0.003411 -0.002816 0.002617 3 H 0.000145 -0.001068 0.000139 -0.000157 -0.000029 -0.000185 4 H 0.001139 0.000037 0.000042 0.000074 -0.000109 0.000115 5 C 0.003324 0.001295 0.002895 -0.014033 -0.007357 0.004834 6 H 0.000351 0.001109 0.000299 -0.000591 -0.000865 -0.000388 7 C 0.039753 -0.007233 0.001507 -0.033901 -0.004559 -0.014340 8 H -0.007233 0.025440 -0.008744 0.000760 -0.001267 0.007603 9 H 0.001507 -0.008744 0.001008 -0.001797 -0.001301 0.001901 10 C -0.033901 0.000760 -0.001797 0.002966 0.008733 0.026200 11 H -0.004559 -0.001267 -0.001301 0.008733 0.018642 0.007148 12 C -0.014340 0.007603 0.001901 0.026200 0.007148 -0.011207 13 H 0.002548 -0.003545 -0.000006 -0.007448 -0.006570 0.014312 14 H -0.000171 0.002994 0.000027 0.001347 0.002506 -0.006332 15 H -0.003625 0.001137 0.000111 0.010719 0.003449 -0.009903 16 O -0.000734 0.001972 -0.000047 -0.000610 0.001170 -0.000661 17 O 0.000020 0.000194 -0.000047 0.000048 0.000036 -0.000045 18 H -0.000016 0.000230 -0.000033 0.000029 0.000019 -0.000029 19 O 0.034993 -0.001362 -0.000563 -0.010926 -0.014855 -0.018666 20 O -0.010367 0.000341 0.000061 0.004896 0.004874 0.004880 13 14 15 16 17 18 1 H 0.000049 -0.000002 -0.000001 -0.000294 -0.000107 -0.000082 2 C 0.000029 0.000164 0.000320 0.001124 -0.000770 0.000012 3 H 0.000024 -0.000030 -0.000003 -0.000257 0.000015 -0.000039 4 H 0.000021 -0.000003 0.000012 0.000094 0.000036 0.000043 5 C -0.001420 0.000340 0.001798 -0.001938 0.000633 -0.000095 6 H 0.000134 0.000002 0.000006 0.000538 -0.000222 -0.000067 7 C 0.002548 -0.000171 -0.003625 -0.000734 0.000020 -0.000016 8 H -0.003545 0.002994 0.001137 0.001972 0.000194 0.000230 9 H -0.000006 0.000027 0.000111 -0.000047 -0.000047 -0.000033 10 C -0.007448 0.001347 0.010719 -0.000610 0.000048 0.000029 11 H -0.006570 0.002506 0.003449 0.001170 0.000036 0.000019 12 C 0.014312 -0.006332 -0.009903 -0.000661 -0.000045 -0.000029 13 H -0.007438 0.001911 0.006306 -0.000321 0.000044 -0.000041 14 H 0.001911 0.000085 -0.002494 0.000051 -0.000003 0.000002 15 H 0.006306 -0.002494 -0.008153 -0.000033 -0.000028 0.000003 16 O -0.000321 0.000051 -0.000033 0.000005 0.000010 -0.000156 17 O 0.000044 -0.000003 -0.000028 0.000010 0.000033 0.000141 18 H -0.000041 0.000002 0.000003 -0.000156 0.000141 0.000096 19 O 0.000217 0.002556 -0.006492 -0.000057 -0.000006 -0.000009 20 O 0.001647 -0.003124 0.004062 0.000079 0.000003 0.000001 19 20 1 H 0.000499 -0.000088 2 C 0.000912 -0.000487 3 H 0.000041 -0.000010 4 H 0.000083 -0.000044 5 C 0.004103 -0.001889 6 H -0.000139 0.000314 7 C 0.034993 -0.010367 8 H -0.001362 0.000341 9 H -0.000563 0.000061 10 C -0.010926 0.004896 11 H -0.014855 0.004874 12 C -0.018666 0.004880 13 H 0.000217 0.001647 14 H 0.002556 -0.003124 15 H -0.006492 0.004062 16 O -0.000057 0.000079 17 O -0.000006 0.000003 18 H -0.000009 0.000001 19 O 0.468332 -0.167969 20 O -0.167969 0.870287 Mulliken charges and spin densities: 1 2 1 H 0.240830 -0.000005 2 C -1.176903 0.000114 3 H 0.251274 0.000092 4 H 0.260556 -0.000045 5 C 0.720097 -0.001714 6 H 0.304495 0.000284 7 C -0.349224 0.012186 8 H 0.308402 0.000451 9 H 0.177374 -0.001686 10 C 0.450774 -0.019864 11 H 0.233870 0.006621 12 C -1.055268 0.008011 13 H 0.348560 0.000453 14 H 0.250457 -0.000176 15 H 0.260438 -0.002810 16 O -0.428497 -0.000065 17 O -0.348335 -0.000013 18 H 0.181079 0.000006 19 O -0.234933 0.290695 20 O -0.395045 0.707465 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.424244 0.000157 5 C 1.024592 -0.001430 7 C 0.136552 0.010951 10 C 0.684644 -0.013243 12 C -0.195812 0.005478 16 O -0.428497 -0.000065 17 O -0.167256 -0.000007 19 O -0.234933 0.290695 20 O -0.395045 0.707465 APT charges: 1 1 H 0.007663 2 C -0.025328 3 H -0.003655 4 H -0.002143 5 C 0.481139 6 H -0.048399 7 C -0.002378 8 H -0.006202 9 H 0.008519 10 C 0.452450 11 H -0.038559 12 C -0.036485 13 H 0.046005 14 H 0.000342 15 H 0.012741 16 O -0.332993 17 O -0.308479 18 H 0.245664 19 O -0.326192 20 O -0.123710 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.023463 5 C 0.432741 7 C -0.000060 10 C 0.413892 12 C 0.022603 16 O -0.332993 17 O -0.062815 19 O -0.326192 20 O -0.123710 Electronic spatial extent (au): = 1647.2573 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6955 Y= 0.7653 Z= 1.1020 Tot= 3.9315 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9525 YY= -54.5828 ZZ= -54.5266 XY= -3.3745 XZ= -0.6204 YZ= -1.6168 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5985 YY= 1.7712 ZZ= 1.8274 XY= -3.3745 XZ= -0.6204 YZ= -1.6168 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -76.2301 YYY= -1.4994 ZZZ= -2.1610 XYY= 0.3429 XXY= -14.9232 XXZ= 14.5845 XZZ= 3.0607 YZZ= 0.1243 YYZ= -0.1609 XYZ= 3.3463 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1447.2929 YYYY= -410.1326 ZZZZ= -142.5267 XXXY= 44.4764 XXXZ= -3.5385 YYYX= 21.7385 YYYZ= -4.3819 ZZZX= -4.3021 ZZZY= 1.4997 XXYY= -304.6358 XXZZ= -275.5055 YYZZ= -97.0760 XXYZ= -12.8462 YYXZ= -6.2860 ZZXY= 5.4061 N-N= 4.898401191243D+02 E-N=-2.146564255785D+03 KE= 4.950169966597D+02 Exact polarizability: 101.608 -0.291 79.680 -2.176 0.962 71.216 Approx polarizability: 95.296 1.547 83.676 -1.974 2.335 83.273 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00322 -0.00115 -0.00107 2 C(13) 0.00003 0.02920 0.01042 0.00974 3 H(1) 0.00000 -0.00439 -0.00157 -0.00147 4 H(1) -0.00002 -0.08132 -0.02902 -0.02713 5 C(13) -0.00048 -0.53550 -0.19108 -0.17862 6 H(1) 0.00009 0.38352 0.13685 0.12793 7 C(13) 0.00022 0.24443 0.08722 0.08153 8 H(1) -0.00001 -0.04628 -0.01651 -0.01544 9 H(1) -0.00019 -0.82734 -0.29522 -0.27597 10 C(13) -0.01022 -11.48675 -4.09876 -3.83157 11 H(1) 0.00347 15.51641 5.53664 5.17572 12 C(13) 0.00452 5.07801 1.81196 1.69384 13 H(1) -0.00025 -1.13020 -0.40328 -0.37699 14 H(1) -0.00022 -0.99586 -0.35535 -0.33218 15 H(1) -0.00024 -1.07807 -0.38468 -0.35961 16 O(17) 0.00002 -0.01408 -0.00502 -0.00470 17 O(17) -0.00002 0.01038 0.00370 0.00346 18 H(1) 0.00000 -0.00060 -0.00021 -0.00020 19 O(17) 0.03994 -24.21146 -8.63925 -8.07607 20 O(17) 0.03945 -23.91166 -8.53227 -7.97607 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001368 -0.000490 -0.000878 2 Atom 0.001635 -0.000786 -0.000849 3 Atom 0.001254 -0.000665 -0.000589 4 Atom 0.001094 -0.000535 -0.000560 5 Atom 0.002756 -0.001371 -0.001385 6 Atom 0.003320 -0.001786 -0.001534 7 Atom 0.009958 -0.005978 -0.003980 8 Atom 0.004138 -0.003383 -0.000754 9 Atom 0.007400 -0.002134 -0.005266 10 Atom 0.013479 -0.002128 -0.011351 11 Atom 0.012536 -0.005465 -0.007071 12 Atom -0.007713 0.019804 -0.012092 13 Atom 0.002220 0.001122 -0.003341 14 Atom -0.002357 -0.000593 0.002949 15 Atom -0.002913 0.009527 -0.006614 16 Atom 0.002118 -0.000917 -0.001201 17 Atom 0.001245 -0.000631 -0.000613 18 Atom 0.000889 -0.000409 -0.000480 19 Atom -0.627721 -0.216577 0.844298 20 Atom -1.203700 -0.337572 1.541272 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000981 -0.000087 0.000034 2 Atom -0.000512 -0.000240 0.000055 3 Atom -0.000443 -0.000596 0.000119 4 Atom -0.000250 -0.000030 -0.000001 5 Atom -0.000324 -0.000777 -0.000054 6 Atom -0.000131 0.001155 -0.000003 7 Atom -0.000380 -0.004233 -0.000359 8 Atom -0.000707 -0.004522 0.000361 9 Atom -0.007057 -0.002444 0.001029 10 Atom 0.008751 -0.002847 -0.000872 11 Atom 0.008398 0.007848 0.004434 12 Atom 0.001241 -0.002454 -0.011435 13 Atom 0.004410 -0.001207 -0.001379 14 Atom 0.003628 -0.004274 -0.005717 15 Atom 0.007117 -0.003676 -0.004887 16 Atom 0.000998 -0.000285 -0.000198 17 Atom 0.000478 0.000139 0.000002 18 Atom 0.000334 -0.000080 -0.000019 19 Atom -0.290492 0.558551 -1.021394 20 Atom -0.583319 0.985130 -1.875352 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0009 -0.487 -0.174 -0.162 0.3966 0.9130 0.0951 1 H(1) Bbb -0.0009 -0.470 -0.168 -0.157 -0.0058 -0.1011 0.9949 Bcc 0.0018 0.957 0.341 0.319 0.9180 -0.3951 -0.0348 Baa -0.0009 -0.120 -0.043 -0.040 0.1630 0.9418 -0.2939 2 C(13) Bbb -0.0009 -0.117 -0.042 -0.039 0.1465 0.2715 0.9512 Bcc 0.0018 0.236 0.084 0.079 0.9757 -0.1981 -0.0937 Baa -0.0008 -0.413 -0.147 -0.138 0.3433 0.6085 0.7155 3 H(1) Bbb -0.0008 -0.401 -0.143 -0.134 -0.0215 0.7667 -0.6417 Bcc 0.0015 0.814 0.291 0.272 0.9390 -0.2049 -0.2763 Baa -0.0006 -0.307 -0.109 -0.102 0.1441 0.9173 0.3712 4 H(1) Bbb -0.0006 -0.298 -0.106 -0.099 -0.0388 -0.3696 0.9284 Bcc 0.0011 0.604 0.216 0.202 0.9888 -0.1482 -0.0176 Baa -0.0016 -0.213 -0.076 -0.071 0.1888 0.4911 0.8504 5 C(13) Bbb -0.0013 -0.179 -0.064 -0.060 -0.0254 0.8681 -0.4957 Bcc 0.0029 0.392 0.140 0.131 0.9817 -0.0719 -0.1763 Baa -0.0018 -0.970 -0.346 -0.324 -0.1789 -0.6709 0.7197 6 H(1) Bbb -0.0018 -0.942 -0.336 -0.314 -0.1304 0.7412 0.6585 Bcc 0.0036 1.912 0.682 0.638 0.9752 -0.0239 0.2201 Baa -0.0062 -0.829 -0.296 -0.277 0.1225 0.9148 0.3849 7 C(13) Bbb -0.0050 -0.667 -0.238 -0.222 0.2401 -0.4036 0.8829 Bcc 0.0111 1.496 0.534 0.499 0.9630 -0.0157 -0.2691 Baa -0.0035 -1.866 -0.666 -0.623 0.4163 0.6871 0.5955 8 H(1) Bbb -0.0034 -1.812 -0.646 -0.604 -0.3047 0.7225 -0.6206 Bcc 0.0069 3.678 1.312 1.227 0.8567 -0.0769 -0.5101 Baa -0.0060 -3.221 -1.149 -1.075 0.4657 0.6986 0.5432 9 H(1) Bbb -0.0055 -2.948 -1.052 -0.983 -0.1424 -0.5466 0.8252 Bcc 0.0116 6.170 2.201 2.058 0.8734 -0.4616 -0.1550 Baa -0.0117 -1.567 -0.559 -0.523 0.1186 -0.0180 0.9928 10 C(13) Bbb -0.0060 -0.809 -0.289 -0.270 -0.4006 0.9140 0.0645 Bcc 0.0177 2.375 0.848 0.792 0.9085 0.4054 -0.1012 Baa -0.0108 -5.773 -2.060 -1.926 -0.0721 -0.5666 0.8209 11 H(1) Bbb -0.0081 -4.321 -1.542 -1.441 -0.4801 0.7411 0.4693 Bcc 0.0189 10.094 3.602 3.367 0.8742 0.3603 0.3255 Baa -0.0162 -2.177 -0.777 -0.726 0.2264 0.2876 0.9306 12 C(13) Bbb -0.0074 -0.990 -0.353 -0.330 0.9721 -0.1273 -0.1971 Bcc 0.0236 3.167 1.130 1.056 0.0618 0.9493 -0.3084 Baa -0.0037 -1.992 -0.711 -0.665 -0.0224 0.2919 0.9562 13 H(1) Bbb -0.0027 -1.450 -0.517 -0.484 -0.6789 0.6976 -0.2289 Bcc 0.0065 3.442 1.228 1.148 0.7338 0.6543 -0.1826 Baa -0.0052 -2.790 -0.996 -0.931 0.7022 -0.7013 -0.1233 14 H(1) Bbb -0.0045 -2.411 -0.860 -0.804 0.5752 0.4567 0.6787 Bcc 0.0097 5.202 1.856 1.735 -0.4196 -0.5474 0.7240 Baa -0.0089 -4.748 -1.694 -1.584 0.4831 0.0453 0.8744 15 H(1) Bbb -0.0056 -2.966 -1.058 -0.989 0.7717 -0.4939 -0.4008 Bcc 0.0145 7.714 2.752 2.573 0.4137 0.8683 -0.2736 Baa -0.0013 0.096 0.034 0.032 -0.1342 0.6721 0.7282 16 O(17) Bbb -0.0011 0.081 0.029 0.027 -0.2704 0.6821 -0.6794 Bcc 0.0024 -0.177 -0.063 -0.059 0.9534 0.2880 -0.0902 Baa -0.0008 0.055 0.019 0.018 -0.2417 0.9441 0.2242 17 O(17) Bbb -0.0006 0.045 0.016 0.015 -0.0127 -0.2341 0.9721 Bcc 0.0014 -0.099 -0.035 -0.033 0.9703 0.2321 0.0685 Baa -0.0005 -0.261 -0.093 -0.087 -0.2341 0.9720 0.0223 18 H(1) Bbb -0.0005 -0.258 -0.092 -0.086 0.0601 -0.0084 0.9982 Bcc 0.0010 0.520 0.185 0.173 0.9704 0.2350 -0.0564 Baa -0.8634 62.473 22.292 20.839 -0.5280 0.6415 0.5564 19 O(17) Bbb -0.7756 56.119 20.025 18.719 0.8061 0.5848 0.0908 Bcc 1.6389 -118.592 -42.317 -39.558 0.2672 -0.4965 0.8259 Baa -1.5278 110.549 39.446 36.875 0.8132 -0.3426 -0.4704 20 O(17) Bbb -1.4825 107.273 38.278 35.783 0.5196 0.7916 0.3217 Bcc 3.0103 -217.822 -77.724 -72.658 0.2621 -0.5060 0.8217 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.8836 -0.0005 0.0004 0.0010 4.2001 5.5355 Low frequencies --- 24.6099 78.9464 103.5264 Diagonal vibrational polarizability: 11.0501048 52.3535879 135.6103882 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 -- 24.1723 78.9433 103.5223 Red. masses -- 4.1511 5.5729 5.8816 Frc consts -- 0.0014 0.0205 0.0371 IR Inten -- 2.6614 0.1821 4.5557 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.02 0.26 -0.17 -0.02 0.31 -0.17 0.04 -0.10 2 6 -0.03 -0.03 0.13 -0.08 -0.08 0.21 -0.07 0.06 0.03 3 1 -0.06 -0.16 0.13 0.03 -0.23 0.22 -0.01 0.17 0.03 4 1 -0.01 0.00 0.08 -0.11 -0.08 0.28 -0.08 -0.07 0.11 5 6 0.01 0.05 0.04 -0.05 0.04 -0.02 -0.02 0.08 0.08 6 1 0.03 0.17 0.04 -0.19 0.14 -0.03 -0.06 -0.01 0.08 7 6 -0.01 0.01 0.08 0.00 0.10 -0.16 0.00 0.15 0.00 8 1 -0.04 0.01 0.08 0.09 0.21 -0.15 0.07 0.23 0.01 9 1 0.03 0.00 0.09 -0.03 0.07 -0.28 0.00 0.13 -0.10 10 6 -0.03 -0.03 0.11 -0.02 0.05 -0.13 -0.07 0.07 -0.02 11 1 -0.13 -0.20 0.15 -0.04 -0.01 -0.11 -0.07 0.15 -0.04 12 6 0.05 0.09 0.28 -0.04 0.10 -0.05 -0.21 0.00 -0.11 13 1 0.04 0.08 0.48 -0.03 0.09 -0.04 -0.22 0.05 -0.22 14 1 0.18 0.25 0.23 -0.07 0.17 -0.05 -0.27 -0.10 -0.08 15 1 0.00 0.02 0.27 -0.02 0.08 0.01 -0.20 -0.01 -0.09 16 8 0.04 -0.01 -0.11 0.09 -0.02 -0.09 0.03 0.09 0.18 17 8 0.08 0.04 -0.19 -0.02 -0.01 0.05 0.35 -0.19 -0.11 18 1 0.06 -0.05 -0.20 0.09 -0.12 0.16 0.14 -0.21 -0.34 19 8 -0.03 0.00 -0.13 -0.03 0.07 -0.17 0.02 -0.08 0.05 20 8 -0.09 -0.09 -0.15 0.13 -0.21 0.31 -0.07 -0.12 -0.06 4 5 6 A A A Frequencies -- 122.1820 183.3148 223.8578 Red. masses -- 4.1959 2.5995 1.0906 Frc consts -- 0.0369 0.0515 0.0322 IR Inten -- 1.4331 2.1311 34.1101 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.03 -0.21 0.02 -0.01 -0.10 -0.24 -0.07 -0.43 2 6 0.04 0.09 -0.07 0.09 0.05 0.13 -0.01 0.00 -0.01 3 1 0.03 0.26 -0.07 0.40 0.21 0.15 0.30 0.35 0.01 4 1 0.03 0.08 -0.04 -0.04 0.02 0.44 -0.10 -0.29 0.34 5 6 -0.01 -0.02 0.08 -0.05 -0.05 0.00 0.00 0.01 0.00 6 1 0.05 -0.11 0.09 -0.19 -0.09 -0.01 0.02 0.02 0.00 7 6 -0.03 -0.11 0.13 0.02 -0.03 -0.17 -0.01 0.00 0.03 8 1 -0.03 -0.28 0.12 0.10 0.15 -0.15 -0.03 -0.05 0.03 9 1 -0.03 -0.06 0.31 0.00 -0.07 -0.33 -0.01 0.01 0.08 10 6 -0.02 -0.01 -0.03 0.04 -0.07 -0.05 0.00 0.01 0.01 11 1 -0.16 -0.02 -0.01 0.14 -0.14 -0.04 -0.02 0.02 0.01 12 6 0.17 -0.01 -0.07 -0.01 0.01 0.09 0.01 0.00 -0.01 13 1 0.15 -0.01 0.12 0.02 -0.04 0.02 0.00 0.01 0.02 14 1 0.39 -0.01 -0.11 -0.16 0.11 0.09 0.05 -0.01 -0.01 15 1 0.09 -0.01 -0.25 0.07 0.00 0.25 -0.01 -0.01 -0.04 16 8 -0.15 0.03 0.15 -0.13 -0.01 0.07 0.03 0.00 -0.03 17 8 0.05 -0.03 -0.11 -0.02 -0.03 -0.10 -0.02 0.04 -0.01 18 1 -0.13 0.06 -0.30 -0.13 0.02 -0.22 0.15 -0.50 0.16 19 8 -0.08 0.11 -0.20 0.01 -0.02 0.03 0.00 0.00 0.01 20 8 0.04 -0.07 0.14 0.06 0.11 0.00 -0.01 -0.02 0.00 7 8 9 A A A Frequencies -- 236.3565 250.8482 268.9040 Red. masses -- 1.1823 3.7760 1.1425 Frc consts -- 0.0389 0.1400 0.0487 IR Inten -- 2.0309 0.0936 84.5718 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.03 -0.01 0.18 0.12 0.06 0.15 0.06 0.24 2 6 -0.02 -0.03 0.00 0.10 0.14 0.04 -0.01 0.02 -0.01 3 1 0.00 -0.03 0.00 0.19 0.10 0.04 -0.22 -0.19 -0.03 4 1 -0.02 -0.05 0.02 0.04 0.26 0.10 0.07 0.16 -0.24 5 6 -0.01 -0.02 0.00 0.01 0.09 -0.09 -0.01 0.00 0.01 6 1 -0.02 -0.03 0.00 -0.02 0.15 -0.09 -0.02 -0.03 0.01 7 6 0.01 0.02 -0.02 -0.01 -0.06 -0.04 0.01 0.00 -0.03 8 1 0.03 0.04 -0.01 -0.08 -0.12 -0.05 0.05 0.05 -0.03 9 1 -0.03 0.02 -0.04 0.13 -0.08 0.04 0.02 -0.02 -0.09 10 6 0.02 0.03 -0.01 -0.08 -0.13 -0.02 0.00 -0.03 -0.01 11 1 0.04 0.06 -0.02 -0.09 -0.17 -0.02 0.01 -0.04 -0.01 12 6 -0.02 0.03 -0.01 -0.02 -0.11 0.02 0.00 -0.01 0.01 13 1 -0.25 0.30 0.45 -0.14 0.02 0.36 -0.01 0.00 0.05 14 1 0.52 0.09 -0.11 0.36 -0.04 -0.06 0.05 0.01 0.00 15 1 -0.36 -0.27 -0.33 -0.23 -0.27 -0.21 -0.02 -0.04 -0.01 16 8 -0.03 -0.02 0.01 0.13 0.07 -0.10 -0.03 0.02 0.05 17 8 -0.02 0.00 -0.01 0.09 -0.12 0.09 0.00 0.04 -0.02 18 1 -0.05 0.07 -0.05 0.13 0.02 0.14 0.18 -0.80 0.16 19 8 0.05 -0.01 0.04 -0.18 -0.02 -0.01 0.00 -0.01 0.00 20 8 0.03 0.00 -0.01 -0.06 0.13 0.07 0.02 0.03 0.00 10 11 12 A A A Frequencies -- 315.8516 319.4965 360.8338 Red. masses -- 4.2578 2.7584 3.4247 Frc consts -- 0.2503 0.1659 0.2627 IR Inten -- 1.7844 1.1463 2.7099 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.16 0.16 0.45 -0.01 0.05 0.29 -0.08 0.00 2 6 0.00 0.16 0.06 0.21 0.05 0.01 0.14 -0.03 0.00 3 1 0.05 0.05 0.06 0.22 0.04 0.01 0.17 -0.01 0.00 4 1 -0.06 0.34 0.08 0.16 0.29 0.01 0.11 0.11 0.01 5 6 -0.11 0.08 -0.09 0.05 -0.09 0.00 0.05 -0.11 0.01 6 1 -0.15 0.14 -0.09 0.09 -0.07 0.01 0.01 -0.17 0.01 7 6 -0.08 0.00 -0.02 -0.01 -0.03 0.08 0.00 0.09 -0.09 8 1 -0.19 -0.11 -0.03 -0.06 -0.18 0.07 0.09 0.43 -0.07 9 1 -0.08 0.03 0.12 -0.12 0.03 0.22 -0.05 0.02 -0.45 10 6 0.03 0.08 0.03 0.01 0.11 0.00 -0.06 0.05 0.03 11 1 0.11 0.13 0.01 -0.02 0.13 0.00 -0.03 0.07 0.02 12 6 0.21 0.08 -0.03 -0.18 0.10 0.00 0.12 0.02 -0.06 13 1 0.31 -0.08 0.00 -0.26 0.23 -0.10 0.20 -0.10 0.02 14 1 0.25 0.07 -0.04 -0.30 0.08 0.03 0.26 -0.02 -0.07 15 1 0.29 0.25 -0.11 -0.22 -0.04 0.11 0.15 0.18 -0.23 16 8 -0.08 0.05 -0.10 0.00 -0.10 -0.04 0.05 -0.09 0.04 17 8 -0.07 -0.22 0.02 -0.05 -0.08 -0.01 0.02 0.10 -0.03 18 1 -0.01 -0.27 0.09 0.03 -0.24 0.08 0.01 0.05 -0.04 19 8 0.12 -0.03 0.14 0.02 0.08 -0.04 -0.12 0.03 0.09 20 8 -0.04 -0.13 -0.04 -0.02 -0.03 -0.01 -0.22 -0.08 0.03 13 14 15 A A A Frequencies -- 446.4536 476.9930 565.4737 Red. masses -- 2.3678 2.9661 3.5042 Frc consts -- 0.2781 0.3976 0.6602 IR Inten -- 2.1706 5.3465 8.7168 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.02 -0.12 0.19 -0.01 -0.23 -0.20 0.01 0.02 2 6 -0.03 0.08 -0.01 -0.07 0.13 -0.02 0.08 -0.08 -0.01 3 1 -0.11 0.24 -0.02 -0.28 0.45 -0.05 0.00 -0.16 -0.02 4 1 -0.01 0.11 -0.06 -0.02 0.23 -0.19 0.17 -0.37 -0.07 5 6 -0.03 0.01 0.09 -0.07 -0.02 0.19 0.18 0.09 0.06 6 1 0.01 0.08 0.09 -0.08 0.07 0.18 0.36 0.16 0.07 7 6 0.03 0.12 0.03 0.00 -0.01 0.03 0.18 0.09 0.09 8 1 0.13 0.55 0.06 0.22 -0.03 0.04 0.36 0.21 0.11 9 1 0.02 0.03 -0.41 -0.05 -0.01 -0.01 0.20 0.05 -0.08 10 6 0.01 -0.01 0.16 -0.07 -0.02 -0.15 -0.04 -0.01 -0.08 11 1 -0.09 -0.04 0.17 -0.07 0.02 -0.16 -0.16 0.04 -0.08 12 6 0.00 -0.14 0.00 0.01 0.11 -0.01 0.01 0.08 -0.02 13 1 -0.04 -0.06 -0.12 0.10 -0.05 0.16 0.08 -0.05 0.07 14 1 0.05 -0.40 0.05 0.00 0.39 -0.06 0.00 0.25 -0.06 15 1 -0.06 -0.11 -0.18 0.11 0.16 0.13 0.09 0.15 0.06 16 8 0.00 -0.07 -0.07 0.09 -0.15 -0.05 -0.11 0.07 -0.05 17 8 -0.07 -0.08 -0.02 0.00 0.02 -0.01 -0.12 -0.15 -0.02 18 1 -0.03 -0.01 0.02 0.02 0.11 0.01 -0.08 -0.12 0.02 19 8 0.03 0.05 -0.07 -0.01 -0.13 0.04 -0.09 -0.10 0.01 20 8 0.06 0.02 -0.01 0.05 0.03 0.01 -0.03 0.03 0.03 16 17 18 A A A Frequencies -- 585.2301 823.8390 870.6451 Red. masses -- 3.3425 2.6894 2.8663 Frc consts -- 0.6745 1.0754 1.2801 IR Inten -- 6.8460 11.0768 0.5764 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.05 -0.09 -0.09 0.12 0.11 0.00 0.00 0.00 2 6 -0.09 0.06 0.01 -0.06 0.07 0.00 -0.03 0.02 0.01 3 1 -0.30 0.20 -0.01 0.06 -0.05 0.01 -0.02 0.03 0.01 4 1 0.02 -0.09 -0.15 -0.13 0.14 0.10 -0.05 0.06 0.03 5 6 0.02 0.05 0.10 0.03 0.04 -0.08 -0.02 -0.05 -0.01 6 1 -0.04 0.13 0.10 -0.13 -0.18 -0.08 0.01 0.00 -0.01 7 6 0.15 -0.14 -0.08 0.10 0.19 -0.04 0.01 -0.10 0.02 8 1 0.33 -0.14 -0.06 -0.14 -0.39 -0.09 0.02 0.16 0.04 9 1 0.16 -0.14 -0.07 0.17 0.32 0.58 -0.08 -0.14 -0.22 10 6 0.20 -0.03 -0.07 0.11 0.05 -0.01 0.16 0.04 0.12 11 1 0.39 -0.03 -0.08 0.07 -0.11 0.02 -0.04 -0.20 0.18 12 6 0.00 -0.03 0.01 0.03 -0.04 0.03 0.05 0.19 -0.04 13 1 -0.17 0.23 -0.07 -0.01 0.04 -0.09 -0.15 0.54 -0.46 14 1 -0.14 0.00 0.03 0.02 -0.18 0.07 -0.08 -0.26 0.06 15 1 -0.11 -0.32 0.19 -0.01 -0.06 -0.02 -0.13 0.03 -0.20 16 8 0.00 0.00 -0.03 0.03 -0.14 0.09 -0.01 0.04 -0.04 17 8 -0.02 -0.03 0.00 -0.06 -0.01 -0.04 0.04 0.01 0.02 18 1 0.00 0.01 0.01 -0.06 -0.02 -0.04 0.03 0.01 0.02 19 8 -0.02 0.17 0.05 -0.08 -0.08 -0.02 -0.12 -0.17 -0.04 20 8 -0.18 -0.07 0.01 -0.02 0.02 0.02 0.01 0.03 0.01 19 20 21 A A A Frequencies -- 900.8649 907.2100 971.0948 Red. masses -- 1.5290 2.4330 1.6920 Frc consts -- 0.7311 1.1798 0.9401 IR Inten -- 0.3672 2.0237 6.1283 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.20 -0.24 -0.40 0.26 0.12 0.40 -0.24 -0.07 2 6 0.10 -0.08 0.04 -0.01 0.11 0.01 -0.08 -0.09 -0.02 3 1 -0.29 0.23 0.00 -0.14 -0.07 0.01 0.18 0.10 0.00 4 1 0.29 -0.24 -0.30 0.10 -0.25 -0.04 -0.26 0.41 0.13 5 6 -0.01 0.04 0.09 0.10 0.06 -0.03 -0.07 -0.04 -0.01 6 1 -0.27 0.18 0.06 -0.02 -0.06 -0.03 -0.03 -0.02 -0.02 7 6 -0.03 0.04 -0.11 0.05 -0.13 -0.08 0.15 0.01 0.01 8 1 -0.13 -0.28 -0.13 -0.05 -0.11 -0.09 0.28 -0.17 0.01 9 1 -0.09 0.13 0.23 0.24 -0.17 -0.05 0.31 -0.01 0.14 10 6 0.00 0.03 0.02 -0.14 -0.05 0.10 -0.05 -0.04 0.02 11 1 0.08 -0.17 0.05 -0.06 -0.17 0.12 0.01 -0.15 0.04 12 6 -0.01 0.01 0.04 -0.07 0.12 -0.02 -0.05 0.05 0.01 13 1 0.03 -0.03 -0.09 0.07 -0.07 -0.09 0.06 -0.11 -0.03 14 1 0.08 -0.24 0.07 0.12 -0.13 0.00 0.10 -0.11 0.02 15 1 -0.02 0.13 -0.19 -0.04 0.43 -0.38 -0.01 0.28 -0.24 16 8 -0.01 0.04 -0.02 0.03 -0.10 0.06 -0.02 0.05 -0.02 17 8 -0.01 -0.01 0.00 -0.03 0.00 -0.02 0.01 0.00 0.01 18 1 0.00 0.00 0.00 -0.04 0.00 -0.03 0.02 -0.01 0.02 19 8 -0.01 -0.02 0.00 0.05 0.04 0.01 0.03 0.03 0.01 20 8 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1020.5496 1038.7233 1066.1286 Red. masses -- 3.3794 2.1301 1.9576 Frc consts -- 2.0738 1.3541 1.3110 IR Inten -- 3.6890 6.7574 8.2141 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 -0.22 -0.14 -0.09 0.10 0.12 -0.02 -0.04 -0.11 2 6 0.01 -0.09 0.01 -0.03 0.04 -0.03 -0.03 0.03 0.08 3 1 0.01 0.12 0.00 0.12 -0.13 -0.01 -0.30 0.25 0.05 4 1 0.01 0.09 -0.07 -0.10 0.05 0.13 0.06 -0.01 -0.12 5 6 -0.04 0.09 -0.03 0.02 -0.08 0.07 0.03 -0.10 -0.07 6 1 -0.22 0.07 -0.04 0.35 -0.09 0.09 -0.21 -0.07 -0.10 7 6 -0.03 -0.02 0.03 -0.05 -0.03 -0.02 0.09 -0.06 -0.01 8 1 -0.27 0.16 0.02 0.27 -0.11 0.00 -0.14 0.03 -0.02 9 1 0.35 -0.14 -0.07 -0.50 0.07 -0.06 0.00 -0.04 -0.05 10 6 -0.02 -0.09 0.05 0.03 0.07 -0.07 0.07 0.11 0.09 11 1 -0.12 0.04 0.03 0.19 -0.15 -0.04 -0.12 0.45 0.05 12 6 0.06 0.05 -0.08 -0.04 -0.02 0.08 -0.08 -0.06 -0.03 13 1 -0.13 0.33 -0.09 0.09 -0.20 -0.02 0.10 -0.36 0.32 14 1 -0.19 0.22 -0.07 0.16 -0.30 0.10 0.10 0.31 -0.13 15 1 -0.04 -0.27 0.19 -0.02 0.21 -0.21 0.13 0.18 0.10 16 8 0.20 0.07 0.16 0.13 0.11 0.05 0.03 0.06 0.01 17 8 -0.18 -0.06 -0.14 -0.10 -0.04 -0.08 -0.02 -0.01 -0.02 18 1 -0.04 0.06 0.02 0.04 0.07 0.08 0.02 0.01 0.02 19 8 0.02 0.01 0.01 -0.02 -0.01 0.00 -0.05 -0.03 -0.03 20 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 1138.4293 1154.4780 1164.3584 Red. masses -- 2.4682 1.8025 2.3870 Frc consts -- 1.8847 1.4154 1.9067 IR Inten -- 18.9017 24.7790 25.2009 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.03 0.11 0.25 -0.17 -0.08 0.21 -0.15 -0.09 2 6 0.07 -0.05 -0.12 -0.08 -0.05 0.05 -0.04 -0.05 0.02 3 1 0.39 -0.39 -0.09 -0.02 0.27 0.04 0.03 0.15 0.02 4 1 0.00 -0.11 0.10 -0.12 0.28 -0.01 -0.05 0.16 -0.05 5 6 -0.15 0.18 0.08 0.15 0.08 -0.03 0.05 0.13 -0.08 6 1 -0.24 0.15 0.08 0.47 0.25 0.00 0.05 0.28 -0.08 7 6 -0.02 -0.06 0.01 -0.10 0.01 -0.01 0.01 -0.12 0.00 8 1 0.13 0.09 0.03 -0.27 0.10 -0.02 0.17 0.07 0.01 9 1 0.13 -0.11 -0.05 -0.15 0.00 -0.07 0.11 -0.19 -0.20 10 6 0.13 0.04 0.06 0.08 -0.06 0.01 -0.06 0.19 -0.09 11 1 0.24 0.15 0.03 0.35 -0.18 0.00 -0.31 0.37 -0.10 12 6 -0.10 -0.01 -0.02 -0.06 0.01 -0.04 0.04 -0.05 0.13 13 1 0.09 -0.30 0.19 0.04 -0.13 0.08 0.01 0.02 -0.11 14 1 0.17 0.16 -0.09 0.09 0.16 -0.09 0.02 -0.45 0.21 15 1 0.10 0.29 -0.04 0.05 0.19 -0.06 -0.07 -0.11 -0.04 16 8 0.02 -0.06 0.02 -0.04 -0.04 0.03 -0.01 -0.06 0.05 17 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.01 0.01 18 1 -0.05 0.00 -0.06 -0.04 -0.05 -0.05 -0.08 -0.05 -0.08 19 8 -0.05 -0.02 -0.03 -0.01 0.01 -0.01 -0.02 -0.02 0.01 20 8 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 28 29 30 A A A Frequencies -- 1198.9723 1275.5281 1283.1248 Red. masses -- 2.3705 5.0692 1.5706 Frc consts -- 2.0077 4.8592 1.5236 IR Inten -- 2.6257 6.7754 18.6251 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.01 -0.15 0.05 0.02 0.09 -0.02 -0.03 -0.09 2 6 0.05 0.01 0.07 -0.02 -0.01 -0.04 0.01 0.00 0.03 3 1 -0.25 0.10 0.03 0.10 -0.04 -0.02 -0.04 0.01 0.01 4 1 0.19 -0.16 -0.18 -0.09 0.04 0.10 0.07 -0.02 -0.09 5 6 -0.08 -0.01 -0.17 0.04 0.01 0.09 -0.05 0.03 -0.09 6 1 -0.33 0.01 -0.19 -0.11 -0.09 0.08 0.17 0.28 -0.08 7 6 0.00 0.03 0.20 0.01 -0.03 -0.01 0.01 -0.01 -0.01 8 1 0.08 0.33 0.22 -0.66 0.15 -0.05 0.66 -0.18 0.03 9 1 -0.05 -0.02 -0.12 0.06 -0.05 -0.06 -0.40 0.11 0.02 10 6 0.07 -0.07 -0.14 0.03 0.00 -0.05 -0.04 0.03 0.09 11 1 0.26 -0.26 -0.13 -0.01 0.33 -0.11 0.03 -0.22 0.13 12 6 -0.05 0.03 0.05 -0.01 0.01 0.05 0.02 -0.02 -0.06 13 1 0.08 -0.14 -0.10 0.05 -0.07 -0.06 -0.05 0.06 0.12 14 1 0.16 -0.20 0.06 0.05 -0.15 0.07 -0.09 0.16 -0.07 15 1 -0.05 0.21 -0.22 -0.05 0.05 -0.10 0.05 -0.10 0.14 16 8 0.02 -0.02 0.03 -0.01 0.01 -0.02 0.01 -0.03 0.03 17 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 18 1 -0.05 -0.02 -0.06 0.05 0.02 0.05 -0.09 -0.04 -0.10 19 8 0.02 0.02 0.00 0.28 -0.15 -0.18 0.07 -0.04 -0.05 20 8 -0.03 0.00 0.01 -0.27 0.15 0.17 -0.06 0.04 0.04 31 32 33 A A A Frequencies -- 1309.6311 1362.1075 1371.4696 Red. masses -- 1.1984 1.2510 1.3345 Frc consts -- 1.2110 1.3675 1.4790 IR Inten -- 3.6556 10.6829 22.6160 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.01 -0.06 -0.03 0.03 0.07 -0.07 0.03 -0.06 2 6 0.01 0.01 0.03 0.00 -0.01 -0.03 0.03 0.02 0.00 3 1 -0.09 0.02 0.02 0.04 0.03 -0.02 -0.10 -0.11 -0.01 4 1 0.07 -0.08 -0.05 -0.06 0.08 0.04 0.02 -0.06 0.05 5 6 -0.04 -0.03 -0.01 0.04 0.00 0.00 -0.10 -0.08 -0.01 6 1 0.33 -0.15 0.02 -0.32 0.18 -0.04 0.48 0.58 0.03 7 6 -0.07 0.02 0.00 0.05 0.01 0.01 0.03 0.03 -0.03 8 1 0.20 -0.05 0.01 0.03 -0.06 0.01 -0.18 -0.07 -0.05 9 1 0.56 -0.13 0.03 -0.41 0.11 -0.04 0.09 0.03 0.03 10 6 -0.05 0.03 0.02 -0.06 -0.09 0.04 0.05 -0.07 -0.01 11 1 0.60 0.25 -0.09 0.47 0.57 -0.14 -0.28 0.32 -0.05 12 6 0.01 0.00 0.01 0.03 0.01 0.03 -0.01 0.02 0.03 13 1 0.00 0.02 0.02 -0.05 0.15 -0.11 0.02 -0.01 -0.12 14 1 -0.03 -0.07 0.03 -0.08 0.03 0.04 0.05 0.00 0.02 15 1 -0.01 -0.04 0.01 -0.04 0.04 -0.15 -0.04 0.05 -0.09 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 18 1 0.03 0.02 0.03 -0.03 -0.02 -0.03 -0.22 -0.10 -0.22 19 8 -0.01 -0.03 -0.03 -0.03 0.00 -0.01 0.00 0.01 0.01 20 8 0.00 0.01 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1390.1486 1402.9411 1414.8576 Red. masses -- 1.2579 1.1727 1.2656 Frc consts -- 1.4322 1.3600 1.4927 IR Inten -- 5.2731 38.9036 27.9793 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.12 0.17 0.14 -0.05 -0.04 0.34 -0.12 -0.18 2 6 0.03 -0.02 -0.06 -0.03 0.02 0.01 -0.07 0.07 0.02 3 1 -0.11 0.07 -0.06 0.06 -0.08 0.02 0.26 -0.31 0.05 4 1 -0.13 0.14 0.21 0.02 -0.11 -0.03 0.11 -0.31 -0.15 5 6 0.03 -0.08 0.01 0.01 0.01 0.02 0.01 -0.02 -0.01 6 1 -0.26 0.61 -0.02 -0.01 -0.25 0.02 -0.04 0.17 -0.02 7 6 0.01 0.00 0.02 0.04 -0.01 0.01 0.02 0.01 0.00 8 1 -0.16 0.03 0.01 -0.18 0.02 -0.01 -0.05 -0.03 0.00 9 1 0.20 -0.07 -0.05 -0.06 0.00 -0.05 -0.09 0.03 -0.02 10 6 -0.04 0.08 -0.01 -0.04 0.03 0.00 0.00 -0.03 0.01 11 1 0.26 -0.34 0.04 0.18 -0.13 0.01 0.05 0.08 -0.01 12 6 0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 0.09 -0.04 13 1 0.06 -0.11 0.17 0.02 -0.03 0.08 0.21 -0.27 0.20 14 1 -0.05 -0.12 0.01 -0.06 -0.05 0.01 -0.03 -0.34 0.05 15 1 -0.02 -0.15 0.14 -0.01 -0.07 0.04 -0.13 -0.28 0.19 16 8 0.00 0.00 0.02 0.05 0.02 -0.03 -0.02 -0.01 0.01 17 8 0.00 0.00 0.00 -0.01 0.01 0.05 0.00 0.00 -0.01 18 1 -0.02 -0.02 -0.02 -0.59 -0.29 -0.57 0.16 0.09 0.15 19 8 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 20 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1416.8188 1427.6408 1480.2221 Red. masses -- 1.3477 1.6536 1.0780 Frc consts -- 1.5939 1.9858 1.3917 IR Inten -- 3.8527 15.7467 2.3878 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 0.09 0.15 -0.19 0.00 -0.07 -0.03 -0.05 -0.18 2 6 0.05 -0.06 -0.01 0.05 -0.04 0.01 0.01 0.01 0.00 3 1 -0.17 0.29 -0.03 -0.15 0.06 -0.01 -0.14 -0.18 -0.01 4 1 -0.07 0.27 0.07 0.01 0.16 0.00 -0.06 0.10 0.10 5 6 0.01 0.04 0.00 -0.13 0.07 -0.01 0.02 -0.01 0.00 6 1 -0.01 -0.24 0.00 0.47 -0.20 0.05 -0.01 0.02 0.00 7 6 -0.05 0.02 -0.01 0.15 -0.04 0.01 -0.01 -0.06 -0.05 8 1 0.22 -0.09 0.00 -0.49 0.07 -0.04 0.12 0.61 0.01 9 1 -0.03 0.02 0.01 -0.32 0.07 -0.08 -0.01 0.11 0.60 10 6 0.04 -0.07 0.02 -0.06 0.04 0.00 0.00 0.00 0.00 11 1 -0.18 0.24 -0.01 0.24 -0.12 -0.01 0.00 0.02 -0.01 12 6 -0.02 0.10 -0.04 0.02 0.01 -0.02 0.02 0.01 0.00 13 1 0.23 -0.30 0.16 0.04 -0.06 0.14 0.04 -0.05 0.15 14 1 0.04 -0.36 0.05 -0.13 -0.10 0.03 -0.24 0.00 0.04 15 1 -0.14 -0.26 0.21 -0.05 -0.11 0.03 -0.08 -0.01 -0.18 16 8 0.01 0.00 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 18 1 -0.12 -0.07 -0.12 0.21 0.11 0.20 -0.02 -0.01 -0.02 19 8 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1493.7817 1499.3379 1507.7513 Red. masses -- 1.0546 1.0593 1.0576 Frc consts -- 1.3864 1.4030 1.4165 IR Inten -- 3.4889 2.6089 12.3451 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.13 0.55 -0.03 -0.02 -0.10 0.16 0.01 0.14 2 6 -0.03 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 3 1 0.26 0.51 0.00 -0.05 -0.09 0.00 -0.11 0.10 -0.02 4 1 0.12 -0.33 -0.16 -0.02 0.05 0.03 -0.03 -0.17 0.14 5 6 -0.03 -0.02 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 6 1 0.10 0.04 -0.01 -0.02 0.00 0.00 0.05 0.00 -0.01 7 6 0.01 -0.01 -0.01 -0.02 0.02 0.01 0.02 -0.02 -0.02 8 1 0.00 0.14 0.00 -0.01 -0.16 0.00 0.00 0.22 0.00 9 1 0.00 0.03 0.14 0.03 -0.04 -0.16 -0.07 0.06 0.22 10 6 0.01 0.00 -0.01 0.03 -0.02 -0.02 -0.03 -0.02 -0.01 11 1 -0.02 0.00 0.00 -0.10 0.05 -0.02 0.05 0.06 -0.03 12 6 0.02 0.00 0.00 0.02 -0.01 -0.04 -0.03 0.00 -0.03 13 1 0.01 -0.02 0.16 -0.22 0.24 0.58 -0.20 0.26 -0.02 14 1 -0.25 0.01 0.04 -0.38 -0.33 0.11 0.43 -0.31 -0.03 15 1 -0.06 0.02 -0.19 0.22 0.36 -0.09 0.33 0.18 0.49 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 0.01 0.00 0.00 0.00 0.00 0.00 0.01 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 43 44 45 A A A Frequencies -- 1510.4512 3040.6845 3053.6148 Red. masses -- 1.0497 1.0840 1.0375 Frc consts -- 1.4110 5.9051 5.7000 IR Inten -- 4.8353 15.0515 9.4399 Atom AN X Y Z X Y Z X Y Z 1 1 0.41 -0.06 0.11 0.01 0.02 -0.01 0.15 0.49 -0.17 2 6 0.02 0.02 -0.03 0.00 0.00 0.01 0.03 -0.03 -0.02 3 1 -0.51 -0.01 -0.07 0.01 0.00 -0.12 -0.05 0.00 0.66 4 1 -0.16 -0.33 0.56 -0.01 -0.01 0.00 -0.42 -0.11 -0.20 5 6 0.00 0.03 -0.02 0.01 0.00 -0.08 0.00 0.00 0.00 6 1 0.02 -0.09 -0.02 -0.08 0.01 0.97 0.00 0.00 0.02 7 6 0.00 0.01 0.01 0.00 0.00 0.02 0.00 0.01 0.01 8 1 0.04 -0.12 0.00 0.02 0.01 -0.20 0.02 0.01 -0.18 9 1 -0.04 -0.01 -0.12 -0.01 -0.03 0.01 -0.03 -0.13 0.03 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.00 0.01 -0.01 0.00 -0.03 0.00 0.01 0.03 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 0.09 0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 1 -0.10 -0.06 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.03 0.03 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 -- 3061.2528 3062.2694 3082.5697 Red. masses -- 1.0595 1.0404 1.0837 Frc consts -- 5.8500 5.7481 6.0670 IR Inten -- 16.6814 11.3588 13.9782 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.11 -0.04 0.01 0.03 -0.01 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.00 0.13 0.00 0.00 0.04 0.00 0.00 0.01 4 1 -0.11 -0.03 -0.05 -0.03 -0.01 -0.01 -0.01 0.00 -0.01 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.17 0.00 0.00 0.03 0.00 0.00 0.04 7 6 -0.01 -0.04 -0.05 0.00 -0.01 -0.01 0.00 -0.02 0.00 8 1 -0.05 -0.05 0.73 -0.02 -0.01 0.19 -0.01 0.00 0.04 9 1 0.13 0.50 -0.13 0.03 0.12 -0.03 0.06 0.23 -0.06 10 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.08 11 1 -0.02 -0.03 -0.14 -0.02 -0.02 -0.14 0.10 0.18 0.93 12 6 0.00 -0.01 0.01 -0.01 0.03 -0.04 0.00 0.01 0.01 13 1 0.10 0.07 0.01 -0.34 -0.23 -0.04 -0.09 -0.06 -0.01 14 1 -0.03 -0.04 -0.18 0.11 0.15 0.69 0.00 0.00 -0.01 15 1 -0.11 0.07 0.05 0.38 -0.25 -0.18 0.11 -0.07 -0.05 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 -- 3112.1175 3131.8527 3141.6179 Red. masses -- 1.1022 1.1020 1.1018 Frc consts -- 6.2897 6.3683 6.4069 IR Inten -- 9.3077 24.6137 15.3639 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.12 0.04 0.20 0.65 -0.21 0.10 0.36 -0.14 2 6 0.00 0.01 -0.01 -0.01 -0.05 0.07 -0.07 -0.04 -0.04 3 1 -0.01 0.00 0.12 0.05 -0.02 -0.65 -0.04 0.00 0.29 4 1 0.00 0.00 0.00 -0.10 -0.03 -0.03 0.77 0.18 0.35 5 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 -0.08 0.01 0.00 -0.11 0.00 0.00 0.04 7 6 -0.02 -0.06 0.06 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 0.04 0.03 -0.57 0.00 0.00 -0.10 0.00 0.00 0.00 9 1 0.19 0.73 -0.17 0.03 0.13 -0.03 0.01 0.03 -0.01 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.03 -0.16 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.02 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 14 1 0.00 0.01 0.03 0.00 0.00 0.01 0.00 0.00 -0.02 15 1 -0.04 0.02 0.02 -0.02 0.01 0.01 0.02 -0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3143.9814 3166.3149 3833.7238 Red. masses -- 1.1006 1.1020 1.0684 Frc consts -- 6.4098 6.5096 9.2522 IR Inten -- 15.8559 2.8917 42.9276 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.02 0.14 0.00 0.00 0.02 0.00 0.00 0.00 12 6 0.01 -0.05 -0.07 -0.09 -0.02 0.00 0.00 0.00 0.00 13 1 0.28 0.18 0.01 0.69 0.47 0.07 0.00 0.00 0.00 14 1 0.10 0.13 0.62 0.00 0.02 0.12 0.00 0.00 0.00 15 1 -0.53 0.34 0.23 0.41 -0.28 -0.19 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 -0.05 0.00 0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.73 0.01 -0.68 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 579.819812295.590682647.34953 X 0.99941 -0.03417 0.00338 Y 0.03421 0.99930 -0.01490 Z -0.00287 0.01501 0.99988 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14938 0.03773 0.03272 Rotational constants (GHZ): 3.11259 0.78618 0.68172 Zero-point vibrational energy 435402.0 (Joules/Mol) 104.06359 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 34.78 113.58 148.95 175.79 263.75 (Kelvin) 322.08 340.06 360.91 386.89 454.44 459.68 519.16 642.35 686.29 813.59 842.01 1185.32 1252.66 1296.14 1305.27 1397.19 1468.34 1494.49 1533.92 1637.94 1661.03 1675.25 1725.05 1835.20 1846.13 1884.26 1959.77 1973.24 2000.11 2018.52 2035.66 2038.48 2054.05 2129.71 2149.22 2157.21 2169.32 2173.20 4374.86 4393.47 4404.45 4405.92 4435.12 4477.64 4506.03 4520.08 4523.48 4555.62 5515.87 Zero-point correction= 0.165836 (Hartree/Particle) Thermal correction to Energy= 0.176886 Thermal correction to Enthalpy= 0.177830 Thermal correction to Gibbs Free Energy= 0.127776 Sum of electronic and zero-point Energies= -497.698950 Sum of electronic and thermal Energies= -497.687900 Sum of electronic and thermal Enthalpies= -497.686955 Sum of electronic and thermal Free Energies= -497.737010 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.998 38.464 105.349 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.645 Vibrational 109.220 32.503 33.712 Vibration 1 0.593 1.985 6.258 Vibration 2 0.600 1.963 3.917 Vibration 3 0.605 1.946 3.387 Vibration 4 0.610 1.931 3.066 Vibration 5 0.631 1.863 2.294 Vibration 6 0.649 1.805 1.928 Vibration 7 0.655 1.785 1.830 Vibration 8 0.663 1.761 1.725 Vibration 9 0.673 1.730 1.603 Vibration 10 0.703 1.643 1.331 Vibration 11 0.705 1.636 1.313 Vibration 12 0.735 1.553 1.119 Vibration 13 0.806 1.369 0.807 Vibration 14 0.834 1.301 0.718 Vibration 15 0.921 1.106 0.513 Vibration 16 0.942 1.063 0.476 Q Log10(Q) Ln(Q) Total Bot 0.168810D-58 -58.772603 -135.328919 Total V=0 0.320956D+18 17.506445 40.310079 Vib (Bot) 0.203586D-72 -72.691252 -167.377793 Vib (Bot) 1 0.856798D+01 0.932879 2.148032 Vib (Bot) 2 0.260918D+01 0.416504 0.959036 Vib (Bot) 3 0.198108D+01 0.296901 0.683641 Vib (Bot) 4 0.167171D+01 0.223162 0.513849 Vib (Bot) 5 0.109440D+01 0.039175 0.090203 Vib (Bot) 6 0.882174D+00 -0.054446 -0.125366 Vib (Bot) 7 0.830966D+00 -0.080417 -0.185166 Vib (Bot) 8 0.777734D+00 -0.109169 -0.251371 Vib (Bot) 9 0.719102D+00 -0.143210 -0.329753 Vib (Bot) 10 0.596629D+00 -0.224295 -0.516459 Vib (Bot) 11 0.588548D+00 -0.230218 -0.530097 Vib (Bot) 12 0.507682D+00 -0.294408 -0.677900 Vib (Bot) 13 0.385213D+00 -0.414299 -0.953958 Vib (Bot) 14 0.351530D+00 -0.454038 -1.045460 Vib (Bot) 15 0.273387D+00 -0.563223 -1.296869 Vib (Bot) 16 0.259015D+00 -0.586676 -1.350870 Vib (V=0) 0.387076D+04 3.587796 8.261206 Vib (V=0) 1 0.908256D+01 0.958208 2.206356 Vib (V=0) 2 0.315665D+01 0.499227 1.149513 Vib (V=0) 3 0.254320D+01 0.405381 0.933423 Vib (V=0) 4 0.224489D+01 0.351194 0.808655 Vib (V=0) 5 0.170321D+01 0.231267 0.532512 Vib (V=0) 6 0.151402D+01 0.180131 0.414766 Vib (V=0) 7 0.146980D+01 0.167257 0.385124 Vib (V=0) 8 0.142459D+01 0.153690 0.353885 Vib (V=0) 9 0.137585D+01 0.138570 0.319069 Vib (V=0) 10 0.127844D+01 0.106680 0.245639 Vib (V=0) 11 0.127226D+01 0.104577 0.240797 Vib (V=0) 12 0.121256D+01 0.083703 0.192733 Vib (V=0) 13 0.113118D+01 0.053532 0.123262 Vib (V=0) 14 0.111121D+01 0.045795 0.105446 Vib (V=0) 15 0.106986D+01 0.029327 0.067528 Vib (V=0) 16 0.106311D+01 0.026577 0.061195 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.671964D+06 5.827346 13.417960 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002615 -0.000006659 0.000010835 2 6 -0.000010275 0.000015438 -0.000005072 3 1 -0.000000011 0.000002325 -0.000000678 4 1 0.000017512 0.000003046 0.000007402 5 6 0.000005981 0.000005247 -0.000001043 6 1 0.000010093 -0.000004139 -0.000004476 7 6 -0.000002175 0.000004959 -0.000013282 8 1 0.000002081 -0.000001390 -0.000001301 9 1 -0.000003532 -0.000006541 0.000000913 10 6 0.000042696 0.000008560 -0.000013384 11 1 -0.000010088 0.000002141 -0.000004157 12 6 0.000000035 0.000002592 0.000005836 13 1 0.000001349 -0.000001096 0.000001173 14 1 -0.000000893 -0.000005096 -0.000004742 15 1 -0.000007212 -0.000000593 0.000003188 16 8 0.000000797 -0.000008047 -0.000009578 17 8 -0.000010972 -0.000002442 0.000042284 18 1 0.000021222 -0.000006278 -0.000027993 19 8 0.000040965 -0.000027610 -0.000030117 20 8 -0.000094959 0.000025583 0.000044193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094959 RMS 0.000019175 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000105271 RMS 0.000016350 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00062 0.00218 0.00258 0.00345 0.00434 Eigenvalues --- 0.00729 0.00978 0.03403 0.03816 0.04030 Eigenvalues --- 0.04152 0.04429 0.04471 0.04525 0.04584 Eigenvalues --- 0.05302 0.05534 0.06835 0.07131 0.07440 Eigenvalues --- 0.11108 0.12313 0.12541 0.13157 0.13430 Eigenvalues --- 0.14174 0.14573 0.17778 0.18238 0.18463 Eigenvalues --- 0.19116 0.20145 0.22274 0.24378 0.27051 Eigenvalues --- 0.28597 0.29978 0.30986 0.32122 0.32766 Eigenvalues --- 0.33561 0.33961 0.34008 0.34078 0.34192 Eigenvalues --- 0.34251 0.34796 0.34830 0.35004 0.35110 Eigenvalues --- 0.36129 0.43491 0.52696 0.53640 Angle between quadratic step and forces= 75.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044419 RMS(Int)= 0.00000007 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 2.05952 -0.00001 0.00000 -0.00003 -0.00003 2.05949 R2 2.06140 0.00000 0.00000 0.00000 0.00000 2.06140 R3 2.05726 -0.00002 0.00000 -0.00005 -0.00005 2.05721 R4 2.86824 0.00001 0.00000 0.00002 0.00002 2.86826 R5 2.06802 0.00001 0.00000 0.00001 0.00001 2.06804 R6 2.87616 -0.00003 0.00000 -0.00007 -0.00007 2.87609 R7 2.69475 0.00001 0.00000 0.00002 0.00002 2.69477 R8 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R9 2.06156 -0.00001 0.00000 -0.00002 -0.00002 2.06153 R10 2.87763 -0.00002 0.00000 -0.00003 -0.00003 2.87760 R11 2.06213 0.00000 0.00000 0.00001 0.00001 2.06214 R12 2.85675 0.00001 0.00000 0.00003 0.00003 2.85678 R13 2.77036 -0.00005 0.00000 -0.00017 -0.00017 2.77019 R14 2.05512 0.00000 0.00000 -0.00001 -0.00001 2.05511 R15 2.06085 -0.00001 0.00000 -0.00001 -0.00001 2.06083 R16 2.05618 -0.00001 0.00000 -0.00002 -0.00002 2.05616 R17 2.68963 -0.00001 0.00000 -0.00005 -0.00005 2.68958 R18 1.81845 -0.00003 0.00000 -0.00007 -0.00007 1.81838 R19 2.45411 -0.00011 0.00000 -0.00018 -0.00018 2.45394 A1 1.89390 -0.00001 0.00000 -0.00006 -0.00006 1.89384 A2 1.88141 0.00000 0.00000 0.00006 0.00006 1.88147 A3 1.92422 0.00001 0.00000 0.00004 0.00004 1.92426 A4 1.90322 0.00000 0.00000 0.00000 0.00000 1.90321 A5 1.92851 0.00000 0.00000 -0.00004 -0.00004 1.92846 A6 1.93150 0.00000 0.00000 0.00001 0.00001 1.93152 A7 1.91858 0.00001 0.00000 0.00011 0.00011 1.91869 A8 1.95700 -0.00001 0.00000 -0.00002 -0.00002 1.95698 A9 1.95072 0.00002 0.00000 0.00004 0.00004 1.95076 A10 1.91084 0.00000 0.00000 -0.00007 -0.00007 1.91077 A11 1.87936 0.00000 0.00000 -0.00001 -0.00001 1.87935 A12 1.84444 -0.00002 0.00000 -0.00007 -0.00007 1.84438 A13 1.91191 0.00001 0.00000 0.00004 0.00004 1.91195 A14 1.86640 0.00001 0.00000 0.00001 0.00001 1.86641 A15 1.99755 -0.00003 0.00000 -0.00006 -0.00006 1.99748 A16 1.86823 0.00000 0.00000 0.00001 0.00001 1.86824 A17 1.92659 0.00000 0.00000 -0.00002 -0.00002 1.92656 A18 1.88770 0.00001 0.00000 0.00004 0.00004 1.88774 A19 1.92971 0.00000 0.00000 -0.00007 -0.00007 1.92964 A20 2.01525 -0.00001 0.00000 -0.00005 -0.00005 2.01521 A21 1.82730 -0.00001 0.00000 -0.00002 -0.00002 1.82728 A22 1.93352 0.00000 0.00000 0.00002 0.00002 1.93355 A23 1.84053 0.00000 0.00000 0.00009 0.00009 1.84061 A24 1.90627 0.00001 0.00000 0.00004 0.00004 1.90631 A25 1.90833 0.00000 0.00000 0.00001 0.00001 1.90834 A26 1.92493 0.00001 0.00000 0.00003 0.00003 1.92496 A27 1.92260 0.00001 0.00000 0.00004 0.00004 1.92264 A28 1.89725 0.00000 0.00000 -0.00002 -0.00002 1.89723 A29 1.90669 0.00000 0.00000 -0.00004 -0.00004 1.90665 A30 1.90376 0.00000 0.00000 -0.00001 -0.00001 1.90374 A31 1.88994 0.00003 0.00000 0.00006 0.00006 1.89000 A32 1.77432 0.00002 0.00000 0.00007 0.00007 1.77439 A33 1.95778 -0.00006 0.00000 -0.00011 -0.00011 1.95767 D1 -1.03517 0.00000 0.00000 -0.00047 -0.00047 -1.03565 D2 1.09468 0.00000 0.00000 -0.00050 -0.00050 1.09418 D3 -3.12104 -0.00001 0.00000 -0.00056 -0.00056 -3.12160 D4 -3.12864 0.00000 0.00000 -0.00040 -0.00040 -3.12904 D5 -0.99879 0.00000 0.00000 -0.00042 -0.00042 -0.99921 D6 1.06868 -0.00001 0.00000 -0.00049 -0.00049 1.06819 D7 1.04467 0.00000 0.00000 -0.00037 -0.00037 1.04430 D8 -3.10866 0.00000 0.00000 -0.00039 -0.00039 -3.10905 D9 -1.04119 -0.00001 0.00000 -0.00046 -0.00046 -1.04166 D10 1.07052 0.00000 0.00000 -0.00041 -0.00041 1.07011 D11 -0.94831 0.00000 0.00000 -0.00045 -0.00045 -0.94875 D12 -3.03845 0.00000 0.00000 -0.00046 -0.00046 -3.03892 D13 -3.07840 0.00001 0.00000 -0.00033 -0.00033 -3.07874 D14 1.18595 0.00000 0.00000 -0.00037 -0.00037 1.18558 D15 -0.90419 0.00000 0.00000 -0.00038 -0.00038 -0.90458 D16 -1.05880 0.00000 0.00000 -0.00041 -0.00041 -1.05921 D17 -3.07763 -0.00001 0.00000 -0.00045 -0.00045 -3.07807 D18 1.11541 -0.00001 0.00000 -0.00046 -0.00046 1.11495 D19 1.23552 0.00001 0.00000 0.00028 0.00028 1.23579 D20 -0.87332 -0.00001 0.00000 0.00012 0.00012 -0.87320 D21 -2.91431 0.00001 0.00000 0.00023 0.00023 -2.91408 D22 0.64514 0.00000 0.00000 -0.00001 -0.00001 0.64513 D23 -1.56719 0.00001 0.00000 0.00006 0.00006 -1.56713 D24 2.61943 0.00000 0.00000 0.00005 0.00005 2.61947 D25 2.81155 0.00000 0.00000 -0.00003 -0.00003 2.81152 D26 0.59922 0.00000 0.00000 0.00004 0.00004 0.59926 D27 -1.49735 0.00000 0.00000 0.00003 0.00003 -1.49732 D28 -1.43306 0.00000 0.00000 -0.00001 -0.00001 -1.43307 D29 2.63780 0.00000 0.00000 0.00006 0.00006 2.63786 D30 0.54123 0.00000 0.00000 0.00005 0.00005 0.54128 D31 1.10647 0.00000 0.00000 -0.00006 -0.00006 1.10641 D32 -0.97883 0.00000 0.00000 -0.00006 -0.00006 -0.97889 D33 -3.08123 0.00000 0.00000 -0.00008 -0.00008 -3.08131 D34 -1.10392 0.00000 0.00000 0.00005 0.00005 -1.10387 D35 3.09396 0.00001 0.00000 0.00005 0.00005 3.09401 D36 0.99156 0.00000 0.00000 0.00003 0.00003 0.99159 D37 -3.12383 -0.00001 0.00000 -0.00009 -0.00009 -3.12392 D38 1.07406 -0.00001 0.00000 -0.00009 -0.00009 1.07397 D39 -1.02834 -0.00001 0.00000 -0.00011 -0.00011 -1.02846 D40 -2.91712 0.00000 0.00000 0.00000 0.00000 -2.91712 D41 -0.88037 0.00000 0.00000 -0.00005 -0.00005 -0.88042 D42 1.19823 0.00001 0.00000 0.00005 0.00005 1.19827 D43 -1.92893 -0.00001 0.00000 -0.00046 -0.00046 -1.92939 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001637 0.001800 YES RMS Displacement 0.000444 0.001200 YES Predicted change in Energy=-3.910975D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5178 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0944 -DE/DX = 0.0 ! ! R6 R(5,7) 1.522 -DE/DX = 0.0 ! ! R7 R(5,16) 1.426 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0923 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0909 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5228 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0912 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5117 -DE/DX = 0.0 ! ! R13 R(10,19) 1.466 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0875 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0906 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0881 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4233 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9623 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2987 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.5125 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.797 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2498 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0463 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4954 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.667 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9265 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.1278 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.7678 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.4831 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.6795 -DE/DX = 0.0 ! ! A12 A(7,5,16) 105.6787 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.5444 -DE/DX = 0.0 ! ! A14 A(5,7,9) 106.9367 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.4512 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.0419 -DE/DX = 0.0 ! ! A17 A(8,7,10) 110.3852 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.1574 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.5643 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.4656 -DE/DX = 0.0 ! ! A21 A(7,10,19) 104.6965 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.7827 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.4544 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.2212 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.3392 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.2904 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.157 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.7043 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.2452 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.0771 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.2855 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.6611 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.1728 -DE/DX = -0.0001 ! ! D1 D(1,2,5,6) -59.311 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 62.7205 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -178.8223 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -179.2579 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -57.2264 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 61.2308 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 59.8553 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -178.1132 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -59.656 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 61.3364 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -54.3339 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -174.0905 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -176.3795 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 67.9502 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -51.8065 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -60.6648 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -176.3351 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 63.9082 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 70.7899 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -50.0377 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -166.9778 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 36.9637 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -89.7932 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 150.082 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 161.0899 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 34.3329 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -85.7919 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -82.1082 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 151.1348 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 31.01 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 63.3962 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -56.0827 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -176.5413 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -63.2502 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 177.2709 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 56.8123 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -178.9822 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 61.5389 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -58.9197 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -167.1386 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -50.4416 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 68.6534 -DE/DX = 0.0 ! ! 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TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 2 days 11 hours 14 minutes 9.7 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 16:07:27 2017.