Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8204111/Gau-39268.inp" -scrdir="/scratch/8204111/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 39273. 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 25-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-15-p068.chk ------------------------------------------ #opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------ 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.55126 2.77821 0.01465 6 0.38427 2.34589 -0.35505 1 0.33826 2.31129 -1.4499 1 1.21336 2.99873 -0.06697 6 0.60604 0.94633 0.22185 1 0.70561 0.98399 1.31395 6 -0.55375 -0.0021 -0.15316 1 -0.63208 -0.07862 -1.24662 6 -1.85327 0.4043 0.45697 1 -1.82683 0.90543 1.42312 6 -3.16341 -0.08387 -0.06138 1 -3.46529 -1.02561 0.42812 1 -3.12626 -0.2826 -1.13942 1 -3.96527 0.63997 0.13172 8 1.86277 0.52321 -0.31994 8 2.47981 -0.44 0.57239 1 2.10514 -1.27634 0.22014 8 -0.35916 -1.35821 0.344 8 0.57395 -2.05698 -0.57204 1 0.2264 -2.96195 -0.47952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0949 estimate D2E/DX2 ! ! R2 R(2,3) 1.0964 estimate D2E/DX2 ! ! R3 R(2,4) 1.0939 estimate D2E/DX2 ! ! R4 R(2,5) 1.53 estimate D2E/DX2 ! ! R5 R(5,6) 1.0973 estimate D2E/DX2 ! ! R6 R(5,7) 1.5444 estimate D2E/DX2 ! ! R7 R(5,15) 1.4325 estimate D2E/DX2 ! ! R8 R(7,8) 1.0989 estimate D2E/DX2 ! ! R9 R(7,9) 1.492 estimate D2E/DX2 ! ! R10 R(7,18) 1.4574 estimate D2E/DX2 ! ! R11 R(9,10) 1.0887 estimate D2E/DX2 ! ! R12 R(9,11) 1.4911 estimate D2E/DX2 ! ! R13 R(11,12) 1.1035 estimate D2E/DX2 ! ! R14 R(11,13) 1.0968 estimate D2E/DX2 ! ! R15 R(11,14) 1.0974 estimate D2E/DX2 ! ! R16 R(15,16) 1.4508 estimate D2E/DX2 ! ! R17 R(16,17) 0.9818 estimate D2E/DX2 ! ! R18 R(18,19) 1.4826 estimate D2E/DX2 ! ! R19 R(19,20) 0.9738 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.2885 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.8469 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.961 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.2783 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.7172 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.6806 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.9191 estimate D2E/DX2 ! ! A8 A(2,5,7) 111.1833 estimate D2E/DX2 ! ! A9 A(2,5,15) 104.7596 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.3225 estimate D2E/DX2 ! ! A11 A(6,5,15) 107.8763 estimate D2E/DX2 ! ! A12 A(7,5,15) 112.6806 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.7482 estimate D2E/DX2 ! ! A14 A(5,7,9) 112.7986 estimate D2E/DX2 ! ! A15 A(5,7,18) 112.8497 estimate D2E/DX2 ! ! A16 A(8,7,9) 111.3322 estimate D2E/DX2 ! ! A17 A(8,7,18) 106.5081 estimate D2E/DX2 ! ! A18 A(9,7,18) 103.3119 estimate D2E/DX2 ! ! A19 A(7,9,10) 117.8471 estimate D2E/DX2 ! ! A20 A(7,9,11) 122.2715 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.7195 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.4425 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.7907 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.4013 estimate D2E/DX2 ! ! A25 A(12,11,13) 106.8967 estimate D2E/DX2 ! ! A26 A(12,11,14) 106.5581 estimate D2E/DX2 ! ! A27 A(13,11,14) 108.4946 estimate D2E/DX2 ! ! A28 A(5,15,16) 109.6711 estimate D2E/DX2 ! ! A29 A(15,16,17) 100.5194 estimate D2E/DX2 ! ! A30 A(7,18,19) 108.1692 estimate D2E/DX2 ! ! A31 A(18,19,20) 98.8979 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -62.719 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 59.154 estimate D2E/DX2 ! ! D3 D(1,2,5,15) -178.8576 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 177.0055 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -61.1215 estimate D2E/DX2 ! ! D6 D(3,2,5,15) 60.8669 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 57.5733 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 179.4463 estimate D2E/DX2 ! ! D9 D(4,2,5,15) -58.5652 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 59.6127 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -65.1488 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 178.2258 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -177.5902 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 57.6483 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -58.9771 estimate D2E/DX2 ! ! D16 D(15,5,7,8) -57.6508 estimate D2E/DX2 ! ! D17 D(15,5,7,9) 177.5877 estimate D2E/DX2 ! ! D18 D(15,5,7,18) 60.9624 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 153.5358 estimate D2E/DX2 ! ! D20 D(6,5,15,16) 35.3107 estimate D2E/DX2 ! ! D21 D(7,5,15,16) -85.4598 estimate D2E/DX2 ! ! D22 D(5,7,9,10) -31.1776 estimate D2E/DX2 ! ! D23 D(5,7,9,11) 161.3091 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -155.0699 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 37.4168 estimate D2E/DX2 ! ! D26 D(18,7,9,10) 90.984 estimate D2E/DX2 ! ! D27 D(18,7,9,11) -76.5293 estimate D2E/DX2 ! ! D28 D(5,7,18,19) -79.8532 estimate D2E/DX2 ! ! D29 D(8,7,18,19) 40.6315 estimate D2E/DX2 ! ! D30 D(9,7,18,19) 158.0194 estimate D2E/DX2 ! ! D31 D(7,9,11,12) 89.4191 estimate D2E/DX2 ! ! D32 D(7,9,11,13) -30.139 estimate D2E/DX2 ! ! D33 D(7,9,11,14) -151.7137 estimate D2E/DX2 ! ! D34 D(10,9,11,12) -77.9899 estimate D2E/DX2 ! ! D35 D(10,9,11,13) 162.4521 estimate D2E/DX2 ! ! D36 D(10,9,11,14) 40.8774 estimate D2E/DX2 ! ! D37 D(5,15,16,17) 89.4466 estimate D2E/DX2 ! ! D38 D(7,18,19,20) -148.5995 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.551257 2.778209 0.014654 2 6 0 0.384268 2.345892 -0.355046 3 1 0 0.338262 2.311287 -1.449896 4 1 0 1.213356 2.998728 -0.066969 5 6 0 0.606039 0.946334 0.221849 6 1 0 0.705610 0.983990 1.313950 7 6 0 -0.553753 -0.002102 -0.153157 8 1 0 -0.632079 -0.078621 -1.246618 9 6 0 -1.853269 0.404303 0.456967 10 1 0 -1.826827 0.905425 1.423118 11 6 0 -3.163413 -0.083874 -0.061379 12 1 0 -3.465287 -1.025614 0.428121 13 1 0 -3.126260 -0.282597 -1.139422 14 1 0 -3.965266 0.639967 0.131724 15 8 0 1.862768 0.523210 -0.319939 16 8 0 2.479813 -0.439998 0.572394 17 1 0 2.105135 -1.276340 0.220137 18 8 0 -0.359156 -1.358206 0.343999 19 8 0 0.573948 -2.056982 -0.572040 20 1 0 0.226400 -2.961948 -0.479517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094890 0.000000 3 H 1.775997 1.096362 0.000000 4 H 1.780211 1.093878 1.775064 0.000000 5 C 2.176702 1.529952 2.174749 2.159762 0.000000 6 H 2.546980 2.177977 3.087962 2.494777 1.097277 7 C 2.785372 2.536478 2.798033 3.483545 1.544434 8 H 3.123911 2.775991 2.587382 3.777205 2.177123 9 C 2.743411 3.071759 3.474985 4.050894 2.529283 10 H 2.667990 3.182099 3.862417 3.980577 2.713588 11 C 3.875650 4.309993 4.463911 5.353370 3.917948 12 H 4.809532 5.176821 5.397114 6.191134 4.528446 13 H 4.163060 4.455110 4.339071 5.545225 4.158532 14 H 4.030042 4.697400 4.880080 5.693976 4.582446 15 O 3.320315 2.347204 2.607324 2.571754 1.432458 16 O 4.455930 3.607303 4.030567 3.719884 2.357080 17 H 4.851599 4.051269 4.333811 4.376518 2.680965 18 O 4.153950 3.842094 4.143625 4.650222 2.501485 19 O 4.998937 4.412297 4.461833 5.120951 3.106638 20 H 5.813636 5.311646 5.362943 6.055901 3.988823 6 7 8 9 10 6 H 0.000000 7 C 2.170432 0.000000 8 H 3.078159 1.098930 0.000000 9 C 2.760130 1.492032 2.150982 0.000000 10 H 2.536006 2.220127 3.085978 1.088701 0.000000 11 C 4.242782 2.612553 2.795080 1.491133 2.229104 12 H 4.713765 3.140460 3.424706 2.155017 2.720934 13 H 4.722976 2.769330 2.504803 2.154251 3.109105 14 H 4.830434 3.483078 3.677816 2.149849 2.512188 15 O 2.054489 2.478577 2.728589 3.798243 4.098469 16 O 2.392790 3.149714 3.622605 4.416081 4.591410 17 H 2.874750 2.971989 3.328399 4.306926 4.654846 18 O 2.749621 1.457412 2.059584 2.313347 2.905612 19 O 3.580755 2.381114 2.413186 3.606683 4.303514 20 H 4.360802 3.078285 3.104675 4.066162 4.774132 11 12 13 14 15 11 C 0.000000 12 H 1.103455 0.000000 13 H 1.096835 1.767542 0.000000 14 H 1.097362 1.764083 1.780693 0.000000 15 O 5.069310 5.598805 5.119695 5.846675 0.000000 16 O 5.689859 5.975615 5.863714 6.549775 1.450783 17 H 5.409143 5.579939 5.495764 6.366303 1.894414 18 O 3.106785 3.125019 3.318785 4.128170 2.986216 19 O 4.256970 4.287127 4.142693 5.326658 2.895169 20 H 4.466428 4.266351 4.342203 5.560348 3.853504 16 17 18 19 20 16 O 0.000000 17 H 0.981803 0.000000 18 O 2.992493 2.468760 0.000000 19 O 2.748943 1.892480 1.482599 0.000000 20 H 3.541838 2.619243 1.895532 0.973814 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.551258 2.778209 -0.014654 2 6 0 -0.384267 2.345892 0.355046 3 1 0 -0.338261 2.311287 1.449896 4 1 0 -1.213355 2.998728 0.066969 5 6 0 -0.606039 0.946334 -0.221849 6 1 0 -0.705610 0.983990 -1.313950 7 6 0 0.553753 -0.002102 0.153157 8 1 0 0.632079 -0.078621 1.246618 9 6 0 1.853269 0.404303 -0.456967 10 1 0 1.826827 0.905425 -1.423118 11 6 0 3.163413 -0.083875 0.061379 12 1 0 3.465287 -1.025615 -0.428121 13 1 0 3.126260 -0.282598 1.139422 14 1 0 3.965266 0.639966 -0.131724 15 8 0 -1.862768 0.523210 0.319939 16 8 0 -2.479813 -0.439997 -0.572394 17 1 0 -2.105135 -1.276339 -0.220137 18 8 0 0.359156 -1.358206 -0.343999 19 8 0 -0.573948 -2.056982 0.572040 20 1 0 -0.226401 -2.961948 0.479517 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0413087 1.2372915 0.8428041 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 501.7340965157 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 = 501.7230102208 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.15D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 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) = -497.833034752 A.U. after 18 cycles NFock= 18 Conv=0.76D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7553 S= 0.5027 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7553, 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 -- -19.32885 -19.32712 -19.30038 -19.28611 -10.35574 Alpha occ. eigenvalues -- -10.34525 -10.32045 -10.29688 -10.28544 -1.22785 Alpha occ. eigenvalues -- -1.20223 -1.04163 -0.99926 -0.89793 -0.84965 Alpha occ. eigenvalues -- -0.78702 -0.71238 -0.67925 -0.63637 -0.60815 Alpha occ. eigenvalues -- -0.59397 -0.57529 -0.54693 -0.52368 -0.51335 Alpha occ. eigenvalues -- -0.51179 -0.49144 -0.48620 -0.47342 -0.46812 Alpha occ. eigenvalues -- -0.45131 -0.43731 -0.42836 -0.37328 -0.36225 Alpha occ. eigenvalues -- -0.34397 -0.30123 Alpha virt. eigenvalues -- 0.02559 0.03057 0.03818 0.03964 0.04961 Alpha virt. eigenvalues -- 0.05420 0.05803 0.05967 0.06833 0.07419 Alpha virt. eigenvalues -- 0.07706 0.08128 0.09974 0.10476 0.10969 Alpha virt. eigenvalues -- 0.11207 0.11453 0.12025 0.12214 0.12884 Alpha virt. eigenvalues -- 0.13416 0.13558 0.14409 0.14590 0.14808 Alpha virt. eigenvalues -- 0.15381 0.15992 0.16362 0.16829 0.17404 Alpha virt. eigenvalues -- 0.17654 0.18548 0.19222 0.20233 0.20328 Alpha virt. eigenvalues -- 0.21059 0.21493 0.21908 0.22488 0.22978 Alpha virt. eigenvalues -- 0.23223 0.23763 0.24739 0.24985 0.25273 Alpha virt. eigenvalues -- 0.25869 0.26746 0.27434 0.27694 0.28259 Alpha virt. eigenvalues -- 0.28587 0.28867 0.29518 0.29972 0.30677 Alpha virt. eigenvalues -- 0.31208 0.31628 0.32064 0.32774 0.33143 Alpha virt. eigenvalues -- 0.33653 0.33883 0.34410 0.34796 0.35256 Alpha virt. eigenvalues -- 0.35796 0.36353 0.36815 0.37568 0.37956 Alpha virt. eigenvalues -- 0.38310 0.38560 0.39240 0.39459 0.40071 Alpha virt. eigenvalues -- 0.40313 0.40480 0.41150 0.41663 0.42065 Alpha virt. eigenvalues -- 0.42201 0.42986 0.43774 0.44327 0.44462 Alpha virt. eigenvalues -- 0.44866 0.45014 0.46201 0.46580 0.47088 Alpha virt. eigenvalues -- 0.47273 0.47592 0.48509 0.49271 0.49467 Alpha virt. eigenvalues -- 0.49941 0.50382 0.51050 0.51325 0.51783 Alpha virt. eigenvalues -- 0.52588 0.53038 0.53580 0.54513 0.54938 Alpha virt. eigenvalues -- 0.55450 0.56133 0.56807 0.57095 0.57393 Alpha virt. eigenvalues -- 0.58343 0.59534 0.60405 0.60758 0.60966 Alpha virt. eigenvalues -- 0.61464 0.61982 0.62932 0.63307 0.64646 Alpha virt. eigenvalues -- 0.65688 0.66189 0.67362 0.68084 0.69020 Alpha virt. eigenvalues -- 0.69517 0.71072 0.71316 0.72366 0.73136 Alpha virt. eigenvalues -- 0.73541 0.73944 0.74928 0.75332 0.76287 Alpha virt. eigenvalues -- 0.76333 0.77593 0.78098 0.78716 0.79233 Alpha virt. eigenvalues -- 0.80061 0.81509 0.81972 0.82340 0.83028 Alpha virt. eigenvalues -- 0.83611 0.84460 0.84748 0.84943 0.86340 Alpha virt. eigenvalues -- 0.86724 0.87030 0.87559 0.88394 0.88559 Alpha virt. eigenvalues -- 0.89651 0.89789 0.90488 0.91182 0.91628 Alpha virt. eigenvalues -- 0.92157 0.92809 0.93333 0.94320 0.94805 Alpha virt. eigenvalues -- 0.95737 0.96117 0.96618 0.97212 0.98096 Alpha virt. eigenvalues -- 0.98300 0.99068 0.99684 1.00246 1.00788 Alpha virt. eigenvalues -- 1.01199 1.02499 1.02669 1.03840 1.04754 Alpha virt. eigenvalues -- 1.05002 1.05425 1.05785 1.06599 1.07258 Alpha virt. eigenvalues -- 1.07969 1.08482 1.08902 1.09386 1.10583 Alpha virt. eigenvalues -- 1.11594 1.11887 1.12621 1.12895 1.13203 Alpha virt. eigenvalues -- 1.13770 1.14403 1.15341 1.15920 1.17229 Alpha virt. eigenvalues -- 1.17744 1.18384 1.19162 1.19798 1.20018 Alpha virt. eigenvalues -- 1.20478 1.22100 1.23048 1.23711 1.24921 Alpha virt. eigenvalues -- 1.25389 1.25974 1.26294 1.27384 1.28264 Alpha virt. eigenvalues -- 1.28815 1.30419 1.30872 1.31485 1.32040 Alpha virt. eigenvalues -- 1.33225 1.33738 1.35419 1.36038 1.36319 Alpha virt. eigenvalues -- 1.36924 1.37297 1.39606 1.40197 1.40770 Alpha virt. eigenvalues -- 1.42239 1.42654 1.43511 1.44169 1.45049 Alpha virt. eigenvalues -- 1.46061 1.46534 1.47133 1.49010 1.49530 Alpha virt. eigenvalues -- 1.49585 1.51085 1.51301 1.51890 1.52656 Alpha virt. eigenvalues -- 1.53952 1.54128 1.54854 1.55755 1.56429 Alpha virt. eigenvalues -- 1.56457 1.57374 1.57905 1.58385 1.58872 Alpha virt. eigenvalues -- 1.59845 1.60534 1.61024 1.62067 1.62682 Alpha virt. eigenvalues -- 1.63234 1.63767 1.64584 1.65537 1.66107 Alpha virt. eigenvalues -- 1.66805 1.68869 1.69376 1.70542 1.70605 Alpha virt. eigenvalues -- 1.71497 1.72528 1.73630 1.74519 1.74844 Alpha virt. eigenvalues -- 1.75345 1.76565 1.77335 1.78586 1.78866 Alpha virt. eigenvalues -- 1.79437 1.80713 1.81809 1.82058 1.82792 Alpha virt. eigenvalues -- 1.83374 1.84161 1.85437 1.86508 1.88156 Alpha virt. eigenvalues -- 1.89252 1.90014 1.91599 1.91770 1.93397 Alpha virt. eigenvalues -- 1.93946 1.94222 1.95770 1.97185 1.97646 Alpha virt. eigenvalues -- 1.99123 1.99849 2.00503 2.02323 2.03693 Alpha virt. eigenvalues -- 2.04667 2.05083 2.06243 2.08015 2.09116 Alpha virt. eigenvalues -- 2.10527 2.11489 2.11897 2.12518 2.13634 Alpha virt. eigenvalues -- 2.14874 2.15276 2.15789 2.18035 2.19291 Alpha virt. eigenvalues -- 2.20434 2.21487 2.22641 2.23477 2.23813 Alpha virt. eigenvalues -- 2.24519 2.25457 2.28236 2.28846 2.30076 Alpha virt. eigenvalues -- 2.30813 2.32277 2.33492 2.34250 2.36247 Alpha virt. eigenvalues -- 2.37513 2.39143 2.40585 2.41745 2.44325 Alpha virt. eigenvalues -- 2.45828 2.46659 2.47029 2.49658 2.50409 Alpha virt. eigenvalues -- 2.51147 2.52432 2.55249 2.56455 2.58138 Alpha virt. eigenvalues -- 2.60301 2.61734 2.62368 2.64958 2.65138 Alpha virt. eigenvalues -- 2.68936 2.70144 2.72114 2.72877 2.73866 Alpha virt. eigenvalues -- 2.76236 2.77749 2.78942 2.80137 2.80997 Alpha virt. eigenvalues -- 2.84676 2.86464 2.87794 2.89770 2.90752 Alpha virt. eigenvalues -- 2.93919 2.94794 2.96051 2.97174 2.99403 Alpha virt. eigenvalues -- 3.02881 3.04155 3.04580 3.05704 3.08720 Alpha virt. eigenvalues -- 3.10375 3.11305 3.13199 3.16062 3.16344 Alpha virt. eigenvalues -- 3.18914 3.20110 3.22090 3.23000 3.24069 Alpha virt. eigenvalues -- 3.25240 3.27026 3.28973 3.30706 3.32377 Alpha virt. eigenvalues -- 3.32945 3.33677 3.36862 3.38169 3.39472 Alpha virt. eigenvalues -- 3.40238 3.41162 3.42527 3.43234 3.44457 Alpha virt. eigenvalues -- 3.44925 3.47028 3.48075 3.48991 3.50022 Alpha virt. eigenvalues -- 3.51034 3.52306 3.54496 3.56283 3.58715 Alpha virt. eigenvalues -- 3.60447 3.60775 3.63462 3.64247 3.65162 Alpha virt. eigenvalues -- 3.66451 3.68112 3.70541 3.71599 3.71995 Alpha virt. eigenvalues -- 3.72778 3.73207 3.74766 3.75175 3.75841 Alpha virt. eigenvalues -- 3.77927 3.79032 3.81146 3.82151 3.83521 Alpha virt. eigenvalues -- 3.84661 3.86800 3.88904 3.91223 3.92428 Alpha virt. eigenvalues -- 3.93354 3.94989 3.95688 3.96208 3.98910 Alpha virt. eigenvalues -- 3.99900 4.01175 4.01837 4.02013 4.03543 Alpha virt. eigenvalues -- 4.04865 4.06881 4.07723 4.08984 4.10445 Alpha virt. eigenvalues -- 4.11075 4.12066 4.13529 4.15312 4.15693 Alpha virt. eigenvalues -- 4.17532 4.18600 4.19704 4.21273 4.23043 Alpha virt. eigenvalues -- 4.24595 4.25586 4.27838 4.30130 4.30804 Alpha virt. eigenvalues -- 4.31984 4.33358 4.35628 4.37838 4.38881 Alpha virt. eigenvalues -- 4.40017 4.41786 4.43281 4.44367 4.45281 Alpha virt. eigenvalues -- 4.47520 4.48666 4.50638 4.50994 4.53308 Alpha virt. eigenvalues -- 4.54140 4.56227 4.56810 4.58503 4.59210 Alpha virt. eigenvalues -- 4.60714 4.62049 4.63732 4.65189 4.67356 Alpha virt. eigenvalues -- 4.67978 4.70340 4.71065 4.71745 4.73980 Alpha virt. eigenvalues -- 4.74906 4.76386 4.79354 4.80697 4.82925 Alpha virt. eigenvalues -- 4.85080 4.86167 4.86962 4.89072 4.90299 Alpha virt. eigenvalues -- 4.91919 4.92958 4.95166 4.96327 4.97807 Alpha virt. eigenvalues -- 4.98824 5.00200 5.01415 5.02992 5.05742 Alpha virt. eigenvalues -- 5.07216 5.08857 5.10458 5.12290 5.14385 Alpha virt. eigenvalues -- 5.14927 5.15882 5.17654 5.19774 5.20417 Alpha virt. eigenvalues -- 5.21638 5.23098 5.24635 5.25858 5.27763 Alpha virt. eigenvalues -- 5.29705 5.31512 5.33623 5.35526 5.37502 Alpha virt. eigenvalues -- 5.38259 5.41339 5.47509 5.47869 5.50257 Alpha virt. eigenvalues -- 5.54094 5.56129 5.57440 5.59391 5.63498 Alpha virt. eigenvalues -- 5.69045 5.70289 5.75302 5.80021 5.81657 Alpha virt. eigenvalues -- 5.85793 5.89703 5.92523 5.92931 5.95561 Alpha virt. eigenvalues -- 5.97746 6.01744 6.02724 6.06461 6.14369 Alpha virt. eigenvalues -- 6.16009 6.26402 6.28425 6.34381 6.36781 Alpha virt. eigenvalues -- 6.37644 6.39631 6.47801 6.49048 6.50288 Alpha virt. eigenvalues -- 6.51442 6.53126 6.54041 6.55788 6.57886 Alpha virt. eigenvalues -- 6.59958 6.63387 6.65484 6.71238 6.73940 Alpha virt. eigenvalues -- 6.75655 6.78253 6.78420 6.80917 6.85019 Alpha virt. eigenvalues -- 6.88818 6.88978 6.91631 6.93529 6.96174 Alpha virt. eigenvalues -- 6.98385 6.99262 7.01012 7.03363 7.05997 Alpha virt. eigenvalues -- 7.08835 7.09331 7.11779 7.15310 7.20723 Alpha virt. eigenvalues -- 7.23826 7.26046 7.31709 7.39830 7.43592 Alpha virt. eigenvalues -- 7.49098 7.50647 7.62645 7.73247 7.75870 Alpha virt. eigenvalues -- 7.81413 7.90566 8.08431 8.20270 8.28636 Alpha virt. eigenvalues -- 8.39544 14.47240 14.97192 15.37841 15.65705 Alpha virt. eigenvalues -- 16.13799 16.95075 17.46295 18.11580 19.15800 Beta occ. eigenvalues -- -19.32805 -19.32565 -19.30034 -19.28611 -10.35647 Beta occ. eigenvalues -- -10.34518 -10.30949 -10.29755 -10.28528 -1.22503 Beta occ. eigenvalues -- -1.20183 -1.03746 -0.99876 -0.88139 -0.84584 Beta occ. eigenvalues -- -0.78400 -0.70335 -0.67052 -0.62992 -0.60635 Beta occ. eigenvalues -- -0.58914 -0.57302 -0.54232 -0.52146 -0.51063 Beta occ. eigenvalues -- -0.49918 -0.48631 -0.48331 -0.47153 -0.46644 Beta occ. eigenvalues -- -0.44707 -0.43572 -0.42686 -0.37128 -0.36096 Beta occ. eigenvalues -- -0.34249 Beta virt. eigenvalues -- -0.01609 0.02760 0.03175 0.03969 0.04160 Beta virt. eigenvalues -- 0.05298 0.05633 0.05941 0.06057 0.07141 Beta virt. eigenvalues -- 0.07760 0.07943 0.08514 0.10040 0.10748 Beta virt. eigenvalues -- 0.11034 0.11375 0.11623 0.12232 0.12349 Beta virt. eigenvalues -- 0.12942 0.13532 0.13722 0.14486 0.14738 Beta virt. eigenvalues -- 0.14904 0.15527 0.16146 0.16498 0.16908 Beta virt. eigenvalues -- 0.17713 0.17844 0.18662 0.19320 0.20333 Beta virt. eigenvalues -- 0.20411 0.21151 0.21618 0.22226 0.22587 Beta virt. eigenvalues -- 0.23221 0.23519 0.23892 0.24821 0.25117 Beta virt. eigenvalues -- 0.25395 0.26001 0.26777 0.27519 0.27889 Beta virt. eigenvalues -- 0.28332 0.28753 0.28953 0.29675 0.30113 Beta virt. eigenvalues -- 0.30785 0.31288 0.31876 0.32160 0.32971 Beta virt. eigenvalues -- 0.33298 0.33765 0.34239 0.34563 0.35047 Beta virt. eigenvalues -- 0.35454 0.36015 0.36437 0.36889 0.37652 Beta virt. eigenvalues -- 0.38106 0.38388 0.38730 0.39304 0.39549 Beta virt. eigenvalues -- 0.40116 0.40494 0.40545 0.41336 0.41737 Beta virt. eigenvalues -- 0.42133 0.42342 0.43372 0.44006 0.44428 Beta virt. eigenvalues -- 0.44543 0.44964 0.45144 0.46245 0.46710 Beta virt. eigenvalues -- 0.47226 0.47345 0.47726 0.48579 0.49316 Beta virt. eigenvalues -- 0.49531 0.50029 0.50408 0.51121 0.51457 Beta virt. eigenvalues -- 0.51844 0.52652 0.53153 0.53595 0.54597 Beta virt. eigenvalues -- 0.55204 0.55648 0.56171 0.56953 0.57159 Beta virt. eigenvalues -- 0.57409 0.58484 0.59584 0.60488 0.60882 Beta virt. eigenvalues -- 0.61129 0.61511 0.62009 0.62928 0.63549 Beta virt. eigenvalues -- 0.64672 0.65836 0.66268 0.67332 0.68133 Beta virt. eigenvalues -- 0.69028 0.69540 0.71187 0.71362 0.72481 Beta virt. eigenvalues -- 0.73091 0.73629 0.74048 0.74972 0.75402 Beta virt. eigenvalues -- 0.76350 0.76396 0.77724 0.78107 0.78938 Beta virt. eigenvalues -- 0.79493 0.80162 0.81532 0.82137 0.82329 Beta virt. eigenvalues -- 0.83117 0.83704 0.84501 0.84825 0.84979 Beta virt. eigenvalues -- 0.86394 0.86818 0.87015 0.87594 0.88515 Beta virt. eigenvalues -- 0.88679 0.89650 0.89877 0.90580 0.91247 Beta virt. eigenvalues -- 0.91672 0.92230 0.92824 0.93374 0.94381 Beta virt. eigenvalues -- 0.94966 0.95902 0.96207 0.96751 0.97318 Beta virt. eigenvalues -- 0.98135 0.98361 0.99148 0.99737 1.00196 Beta virt. eigenvalues -- 1.00844 1.01304 1.02523 1.02785 1.03865 Beta virt. eigenvalues -- 1.04910 1.05060 1.05488 1.05777 1.06626 Beta virt. eigenvalues -- 1.07298 1.07996 1.08549 1.09021 1.09432 Beta virt. eigenvalues -- 1.10555 1.11554 1.12040 1.12720 1.12970 Beta virt. eigenvalues -- 1.13273 1.13839 1.14411 1.15356 1.15944 Beta virt. eigenvalues -- 1.17291 1.17791 1.18467 1.19178 1.19894 Beta virt. eigenvalues -- 1.20233 1.20463 1.22131 1.23116 1.23728 Beta virt. eigenvalues -- 1.24951 1.25409 1.26183 1.26287 1.27403 Beta virt. eigenvalues -- 1.28242 1.28787 1.30450 1.30896 1.31497 Beta virt. eigenvalues -- 1.32118 1.33272 1.33854 1.35418 1.36041 Beta virt. eigenvalues -- 1.36339 1.36941 1.37327 1.39874 1.40382 Beta virt. eigenvalues -- 1.40814 1.42326 1.42675 1.43622 1.44255 Beta virt. eigenvalues -- 1.45079 1.46112 1.46499 1.47146 1.49038 Beta virt. eigenvalues -- 1.49643 1.49790 1.51321 1.51360 1.51975 Beta virt. eigenvalues -- 1.52674 1.54073 1.54209 1.54969 1.55786 Beta virt. eigenvalues -- 1.56531 1.56601 1.57466 1.58029 1.58532 Beta virt. eigenvalues -- 1.58920 1.59932 1.60603 1.61251 1.62190 Beta virt. eigenvalues -- 1.62872 1.63432 1.63799 1.64628 1.65685 Beta virt. eigenvalues -- 1.66416 1.67105 1.68981 1.69455 1.70541 Beta virt. eigenvalues -- 1.70791 1.71606 1.72740 1.73768 1.74691 Beta virt. eigenvalues -- 1.74876 1.75413 1.76945 1.77436 1.78847 Beta virt. eigenvalues -- 1.79020 1.79598 1.80912 1.82011 1.82218 Beta virt. eigenvalues -- 1.82823 1.83542 1.84374 1.85619 1.86608 Beta virt. eigenvalues -- 1.88382 1.89333 1.90121 1.91759 1.92043 Beta virt. eigenvalues -- 1.93573 1.94056 1.94356 1.95955 1.97331 Beta virt. eigenvalues -- 1.97864 1.99219 2.00027 2.00747 2.02454 Beta virt. eigenvalues -- 2.03911 2.04900 2.05461 2.06314 2.08235 Beta virt. eigenvalues -- 2.09185 2.10815 2.11576 2.12102 2.12675 Beta virt. eigenvalues -- 2.13737 2.15148 2.15321 2.15968 2.18259 Beta virt. eigenvalues -- 2.19474 2.20567 2.21591 2.22721 2.23746 Beta virt. eigenvalues -- 2.24036 2.24730 2.25558 2.28322 2.28913 Beta virt. eigenvalues -- 2.30290 2.30970 2.32338 2.33703 2.34327 Beta virt. eigenvalues -- 2.36284 2.37759 2.39239 2.40933 2.41890 Beta virt. eigenvalues -- 2.44518 2.46032 2.46775 2.47307 2.49750 Beta virt. eigenvalues -- 2.50583 2.51255 2.52495 2.55368 2.56586 Beta virt. eigenvalues -- 2.58285 2.60370 2.62181 2.62529 2.65130 Beta virt. eigenvalues -- 2.65230 2.69190 2.70305 2.72193 2.73051 Beta virt. eigenvalues -- 2.74148 2.76379 2.77810 2.79062 2.80221 Beta virt. eigenvalues -- 2.81133 2.85010 2.86642 2.88189 2.90217 Beta virt. eigenvalues -- 2.90959 2.94044 2.94882 2.96325 2.97789 Beta virt. eigenvalues -- 2.99683 3.02952 3.04530 3.04747 3.05901 Beta virt. eigenvalues -- 3.08932 3.10955 3.11960 3.13767 3.16429 Beta virt. eigenvalues -- 3.16849 3.19262 3.20996 3.22236 3.23246 Beta virt. eigenvalues -- 3.24407 3.25678 3.27141 3.29235 3.31075 Beta virt. eigenvalues -- 3.32716 3.33104 3.34235 3.37496 3.38874 Beta virt. eigenvalues -- 3.40056 3.40812 3.41500 3.42948 3.43452 Beta virt. eigenvalues -- 3.44845 3.45633 3.47375 3.48460 3.49592 Beta virt. eigenvalues -- 3.50387 3.51596 3.52629 3.54759 3.56607 Beta virt. eigenvalues -- 3.59132 3.61005 3.61765 3.63713 3.64727 Beta virt. eigenvalues -- 3.65621 3.66745 3.68742 3.70919 3.72224 Beta virt. eigenvalues -- 3.72532 3.73566 3.74117 3.75057 3.75657 Beta virt. eigenvalues -- 3.76308 3.78370 3.79492 3.82041 3.83107 Beta virt. eigenvalues -- 3.83810 3.85490 3.87251 3.89242 3.91512 Beta virt. eigenvalues -- 3.92597 3.93625 3.95356 3.96026 3.96615 Beta virt. eigenvalues -- 3.99205 4.00152 4.01665 4.02054 4.02612 Beta virt. eigenvalues -- 4.03701 4.05140 4.07289 4.08181 4.09276 Beta virt. eigenvalues -- 4.10633 4.11610 4.12670 4.13922 4.15564 Beta virt. eigenvalues -- 4.15812 4.17811 4.18762 4.20141 4.21435 Beta virt. eigenvalues -- 4.23438 4.24960 4.25861 4.28102 4.30474 Beta virt. eigenvalues -- 4.31128 4.32358 4.33527 4.35962 4.38122 Beta virt. eigenvalues -- 4.39315 4.40150 4.42028 4.44001 4.44542 Beta virt. eigenvalues -- 4.45520 4.47833 4.49045 4.50835 4.51265 Beta virt. eigenvalues -- 4.53502 4.54289 4.56555 4.57054 4.58685 Beta virt. eigenvalues -- 4.59706 4.61291 4.62312 4.63969 4.65473 Beta virt. eigenvalues -- 4.67561 4.68234 4.70611 4.71402 4.72063 Beta virt. eigenvalues -- 4.74072 4.75337 4.76768 4.79551 4.80927 Beta virt. eigenvalues -- 4.83148 4.85229 4.86454 4.87300 4.89363 Beta virt. eigenvalues -- 4.90425 4.92164 4.93072 4.95407 4.96413 Beta virt. eigenvalues -- 4.98100 4.99098 5.00431 5.01657 5.03240 Beta virt. eigenvalues -- 5.05977 5.07895 5.09058 5.10866 5.12494 Beta virt. eigenvalues -- 5.14561 5.15074 5.16179 5.17784 5.19872 Beta virt. eigenvalues -- 5.20682 5.21851 5.23285 5.24831 5.26035 Beta virt. eigenvalues -- 5.27877 5.30100 5.31721 5.33821 5.35752 Beta virt. eigenvalues -- 5.37789 5.38410 5.41516 5.47761 5.48268 Beta virt. eigenvalues -- 5.50309 5.54336 5.56311 5.57557 5.59613 Beta virt. eigenvalues -- 5.63544 5.69278 5.70402 5.75774 5.80295 Beta virt. eigenvalues -- 5.81733 5.86100 5.89912 5.92857 5.92986 Beta virt. eigenvalues -- 5.95754 5.97988 6.02013 6.02828 6.06710 Beta virt. eigenvalues -- 6.14449 6.16074 6.26867 6.28564 6.34417 Beta virt. eigenvalues -- 6.36905 6.37783 6.39727 6.48035 6.49095 Beta virt. eigenvalues -- 6.50433 6.51562 6.53189 6.54123 6.55841 Beta virt. eigenvalues -- 6.57955 6.60033 6.63451 6.65596 6.71319 Beta virt. eigenvalues -- 6.74009 6.75783 6.78323 6.78525 6.81025 Beta virt. eigenvalues -- 6.85106 6.88888 6.89124 6.91695 6.93618 Beta virt. eigenvalues -- 6.96282 6.98457 6.99324 7.01062 7.03595 Beta virt. eigenvalues -- 7.06116 7.08957 7.09527 7.11840 7.15452 Beta virt. eigenvalues -- 7.20765 7.23903 7.26194 7.31863 7.39912 Beta virt. eigenvalues -- 7.43621 7.49365 7.50791 7.62706 7.73334 Beta virt. eigenvalues -- 7.75965 7.81430 7.90782 8.08591 8.20287 Beta virt. eigenvalues -- 8.28787 8.39569 14.47570 14.97206 15.37889 Beta virt. eigenvalues -- 15.65879 16.15136 16.95114 17.46314 18.11634 Beta virt. eigenvalues -- 19.16210 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.351007 0.330443 0.002062 -0.036630 0.021514 0.014306 2 C 0.330443 6.097650 0.403974 0.453754 -0.259734 -0.118696 3 H 0.002062 0.403974 0.394675 -0.004803 -0.012814 -0.000277 4 H -0.036630 0.453754 -0.004803 0.433256 -0.097249 -0.051206 5 C 0.021514 -0.259734 -0.012814 -0.097249 5.855918 0.473413 6 H 0.014306 -0.118696 -0.000277 -0.051206 0.473413 0.636729 7 C -0.021100 0.128818 -0.021497 0.043351 -0.208137 -0.160825 8 H 0.019005 -0.024664 -0.014958 -0.008353 -0.125280 0.011185 9 C -0.025580 0.017839 -0.006947 0.012366 0.053114 -0.055465 10 H 0.006911 -0.000423 0.002617 0.000143 -0.050601 -0.014818 11 C -0.000819 -0.002425 0.001352 -0.001978 -0.021909 0.004881 12 H -0.000531 -0.001880 0.000048 -0.000126 0.001011 0.000345 13 H -0.000389 0.000249 0.000231 0.000024 0.007501 0.001608 14 H 0.000403 0.001577 0.000135 -0.000060 0.006196 0.000384 15 O -0.007580 0.037280 0.016565 0.027824 -0.143335 -0.096489 16 O 0.000979 -0.015659 -0.004098 -0.002002 -0.078113 -0.027629 17 H 0.000198 0.005219 -0.000016 -0.000633 -0.010947 0.012060 18 O 0.004180 0.006090 0.003871 -0.005091 0.070232 0.050443 19 O -0.000712 -0.006473 -0.000100 0.000224 0.053474 -0.005526 20 H 0.000268 0.001440 -0.000216 0.000101 -0.014070 -0.000870 7 8 9 10 11 12 1 H -0.021100 0.019005 -0.025580 0.006911 -0.000819 -0.000531 2 C 0.128818 -0.024664 0.017839 -0.000423 -0.002425 -0.001880 3 H -0.021497 -0.014958 -0.006947 0.002617 0.001352 0.000048 4 H 0.043351 -0.008353 0.012366 0.000143 -0.001978 -0.000126 5 C -0.208137 -0.125280 0.053114 -0.050601 -0.021909 0.001011 6 H -0.160825 0.011185 -0.055465 -0.014818 0.004881 0.000345 7 C 5.674773 0.322253 -0.207975 -0.031297 -0.005390 -0.002167 8 H 0.322253 0.778440 -0.300441 0.039391 -0.017223 -0.008858 9 C -0.207975 -0.300441 7.012010 0.209648 -0.057921 -0.013232 10 H -0.031297 0.039391 0.209648 0.548293 -0.058481 -0.008719 11 C -0.005390 -0.017223 -0.057921 -0.058481 5.884365 0.391261 12 H -0.002167 -0.008858 -0.013232 -0.008719 0.391261 0.334134 13 H -0.019812 -0.001588 0.039926 -0.001384 0.359995 0.007776 14 H -0.004177 -0.006037 -0.064135 -0.029787 0.439692 0.006100 15 O 0.038492 0.042463 -0.000899 0.004913 -0.001621 -0.000118 16 O 0.030994 -0.004718 0.003821 0.000102 0.000890 -0.000028 17 H 0.013690 -0.005112 -0.003996 -0.001125 0.001177 0.000067 18 O -0.134021 -0.075196 -0.026674 -0.015144 0.019681 0.002629 19 O -0.091276 0.007700 -0.004040 -0.000386 0.003868 -0.000798 20 H -0.007253 0.020196 0.002294 0.000928 -0.000980 -0.000320 13 14 15 16 17 18 1 H -0.000389 0.000403 -0.007580 0.000979 0.000198 0.004180 2 C 0.000249 0.001577 0.037280 -0.015659 0.005219 0.006090 3 H 0.000231 0.000135 0.016565 -0.004098 -0.000016 0.003871 4 H 0.000024 -0.000060 0.027824 -0.002002 -0.000633 -0.005091 5 C 0.007501 0.006196 -0.143335 -0.078113 -0.010947 0.070232 6 H 0.001608 0.000384 -0.096489 -0.027629 0.012060 0.050443 7 C -0.019812 -0.004177 0.038492 0.030994 0.013690 -0.134021 8 H -0.001588 -0.006037 0.042463 -0.004718 -0.005112 -0.075196 9 C 0.039926 -0.064135 -0.000899 0.003821 -0.003996 -0.026674 10 H -0.001384 -0.029787 0.004913 0.000102 -0.001125 -0.015144 11 C 0.359995 0.439692 -0.001621 0.000890 0.001177 0.019681 12 H 0.007776 0.006100 -0.000118 -0.000028 0.000067 0.002629 13 H 0.362949 -0.006197 -0.000108 0.000008 -0.000046 -0.007609 14 H -0.006197 0.399521 -0.000366 0.000063 0.000007 0.004500 15 O -0.000108 -0.000366 8.715624 -0.146602 0.009902 0.000371 16 O 0.000008 0.000063 -0.146602 8.561809 0.165897 -0.006094 17 H -0.000046 0.000007 0.009902 0.165897 0.518711 -0.000476 18 O -0.007609 0.004500 0.000371 -0.006094 -0.000476 8.743145 19 O -0.000968 -0.000140 -0.010824 -0.016015 -0.004151 -0.174048 20 H -0.000813 -0.000065 0.004306 -0.001374 -0.008038 0.040436 19 20 1 H -0.000712 0.000268 2 C -0.006473 0.001440 3 H -0.000100 -0.000216 4 H 0.000224 0.000101 5 C 0.053474 -0.014070 6 H -0.005526 -0.000870 7 C -0.091276 -0.007253 8 H 0.007700 0.020196 9 C -0.004040 0.002294 10 H -0.000386 0.000928 11 C 0.003868 -0.000980 12 H -0.000798 -0.000320 13 H -0.000968 -0.000813 14 H -0.000140 -0.000065 15 O -0.010824 0.004306 16 O -0.016015 -0.001374 17 H -0.004151 -0.008038 18 O -0.174048 0.040436 19 O 8.357276 0.153803 20 H 0.153803 0.670815 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002994 0.004192 0.000269 -0.002663 -0.000149 -0.001306 2 C 0.004192 0.017211 0.001632 -0.001987 -0.005930 0.002362 3 H 0.000269 0.001632 -0.001705 0.000123 -0.000344 -0.000841 4 H -0.002663 -0.001987 0.000123 0.005783 -0.002230 0.000781 5 C -0.000149 -0.005930 -0.000344 -0.002230 0.003029 0.003252 6 H -0.001306 0.002362 -0.000841 0.000781 0.003252 -0.008366 7 C 0.002745 0.005135 0.000441 -0.001532 -0.000246 -0.002886 8 H 0.001434 0.001671 0.000107 -0.001224 0.001762 0.000377 9 C -0.008909 -0.001392 -0.001071 0.006505 -0.017176 0.004063 10 H -0.001109 -0.004145 -0.000208 -0.000154 0.006312 0.001470 11 C 0.000692 0.000008 -0.000111 -0.000488 -0.001863 -0.001341 12 H -0.000267 -0.000084 -0.000037 0.000045 -0.000276 -0.000023 13 H -0.000138 -0.000562 -0.000085 -0.000007 0.000597 0.000007 14 H 0.000310 0.000221 0.000048 -0.000069 -0.000422 -0.000095 15 O -0.000484 -0.000927 -0.000055 0.000406 0.003609 0.000897 16 O 0.000173 0.000235 0.000122 -0.000122 -0.001267 0.000314 17 H 0.000010 -0.000083 0.000015 -0.000026 0.000234 -0.000127 18 O -0.000659 -0.000724 -0.000235 0.000174 0.009783 -0.000654 19 O 0.000283 0.000539 0.000138 -0.000093 -0.003686 0.000289 20 H 0.000028 0.000017 0.000007 -0.000012 0.000147 0.000003 7 8 9 10 11 12 1 H 0.002745 0.001434 -0.008909 -0.001109 0.000692 -0.000267 2 C 0.005135 0.001671 -0.001392 -0.004145 0.000008 -0.000084 3 H 0.000441 0.000107 -0.001071 -0.000208 -0.000111 -0.000037 4 H -0.001532 -0.001224 0.006505 -0.000154 -0.000488 0.000045 5 C -0.000246 0.001762 -0.017176 0.006312 -0.001863 -0.000276 6 H -0.002886 0.000377 0.004063 0.001470 -0.001341 -0.000023 7 C -0.061985 0.036974 -0.062392 0.016823 0.015121 -0.000263 8 H 0.036974 0.055036 -0.059040 0.002736 0.006356 -0.000536 9 C -0.062392 -0.059040 1.354794 -0.074762 -0.064057 -0.007880 10 H 0.016823 0.002736 -0.074762 -0.067437 0.006692 -0.000297 11 C 0.015121 0.006356 -0.064057 0.006692 -0.042020 0.019544 12 H -0.000263 -0.000536 -0.007880 -0.000297 0.019544 0.036940 13 H 0.001248 0.000385 -0.008610 -0.000509 0.001456 0.002099 14 H 0.000532 0.000070 0.005676 0.000948 0.006182 -0.003076 15 O -0.001667 -0.004003 0.001500 -0.000585 -0.000105 0.000060 16 O 0.001137 0.000142 -0.000009 -0.000064 0.000042 -0.000014 17 H 0.000039 -0.000051 -0.000002 0.000017 0.000013 -0.000009 18 O -0.015192 -0.032323 -0.002188 -0.000379 0.002894 0.000106 19 O 0.002747 0.008462 0.002936 0.000051 0.000149 -0.000450 20 H 0.000047 0.000364 0.000517 -0.000044 -0.000124 -0.000086 13 14 15 16 17 18 1 H -0.000138 0.000310 -0.000484 0.000173 0.000010 -0.000659 2 C -0.000562 0.000221 -0.000927 0.000235 -0.000083 -0.000724 3 H -0.000085 0.000048 -0.000055 0.000122 0.000015 -0.000235 4 H -0.000007 -0.000069 0.000406 -0.000122 -0.000026 0.000174 5 C 0.000597 -0.000422 0.003609 -0.001267 0.000234 0.009783 6 H 0.000007 -0.000095 0.000897 0.000314 -0.000127 -0.000654 7 C 0.001248 0.000532 -0.001667 0.001137 0.000039 -0.015192 8 H 0.000385 0.000070 -0.004003 0.000142 -0.000051 -0.032323 9 C -0.008610 0.005676 0.001500 -0.000009 -0.000002 -0.002188 10 H -0.000509 0.000948 -0.000585 -0.000064 0.000017 -0.000379 11 C 0.001456 0.006182 -0.000105 0.000042 0.000013 0.002894 12 H 0.002099 -0.003076 0.000060 -0.000014 -0.000009 0.000106 13 H -0.006287 0.003634 -0.000032 -0.000006 0.000008 0.001257 14 H 0.003634 0.008398 -0.000012 0.000008 0.000001 -0.000260 15 O -0.000032 -0.000012 0.002045 -0.000629 -0.000063 0.002997 16 O -0.000006 0.000008 -0.000629 0.000602 -0.000051 -0.000435 17 H 0.000008 0.000001 -0.000063 -0.000051 0.000140 -0.000176 18 O 0.001257 -0.000260 0.002997 -0.000435 -0.000176 0.088868 19 O -0.000221 0.000093 -0.001438 0.000301 -0.000187 -0.020356 20 H -0.000051 0.000020 -0.000118 0.000010 0.000015 -0.002025 19 20 1 H 0.000283 0.000028 2 C 0.000539 0.000017 3 H 0.000138 0.000007 4 H -0.000093 -0.000012 5 C -0.003686 0.000147 6 H 0.000289 0.000003 7 C 0.002747 0.000047 8 H 0.008462 0.000364 9 C 0.002936 0.000517 10 H 0.000051 -0.000044 11 C 0.000149 -0.000124 12 H -0.000450 -0.000086 13 H -0.000221 -0.000051 14 H 0.000093 0.000020 15 O -0.001438 -0.000118 16 O 0.000301 0.000010 17 H -0.000187 0.000015 18 O -0.020356 -0.002025 19 O 0.044681 0.003777 20 H 0.003777 -0.002475 Mulliken charges and spin densities: 1 2 1 H 0.342064 -0.002551 2 C -1.054377 0.017388 3 H 0.240194 -0.001788 4 H 0.237089 0.003211 5 C 0.479814 -0.004864 6 H 0.326446 -0.001824 7 C 0.662555 -0.063173 8 H 0.351796 0.018702 9 C -0.583714 1.068505 10 H 0.399220 -0.114645 11 C -0.938412 -0.050960 12 H 0.293406 0.045496 13 H 0.258646 -0.005816 14 H 0.252389 0.022210 15 O -0.489797 0.001396 16 O -0.462229 0.000491 17 H 0.307610 -0.000282 18 O -0.501223 0.030474 19 O -0.260888 0.038014 20 H 0.139412 0.000016 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.235030 0.016260 5 C 0.806260 -0.006688 7 C 1.014352 -0.044471 9 C -0.184493 0.953860 11 C -0.133972 0.010930 15 O -0.489797 0.001396 16 O -0.154619 0.000209 18 O -0.501223 0.030474 19 O -0.121477 0.038030 Electronic spatial extent (au): = 1407.0373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8483 Y= -0.6915 Z= 0.3520 Tot= 3.9257 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0996 YY= -45.1351 ZZ= -55.5785 XY= 1.5923 XZ= -0.3535 YZ= -2.2131 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4952 YY= 8.4693 ZZ= -1.9741 XY= 1.5923 XZ= -0.3535 YZ= -2.2131 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.0480 YYY= -44.4919 ZZZ= 1.1262 XYY= -12.0423 XXY= -7.8473 XXZ= 0.5446 XZZ= -1.7850 YZZ= -1.9019 YYZ= 2.8571 XYZ= -0.6498 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1070.4053 YYYY= -494.1422 ZZZZ= -133.9495 XXXY= 14.7503 XXXZ= -12.4479 YYYX= 7.1129 YYYZ= -18.7545 ZZZX= 1.6348 ZZZY= -3.0818 XXYY= -263.7120 XXZZ= -200.1870 YYZZ= -125.2453 XXYZ= -5.3109 YYXZ= 0.5593 ZZXY= 1.0652 N-N= 5.017230102208D+02 E-N=-2.170750442838D+03 KE= 4.946525271664D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00137 6.11265 2.18115 2.03896 2 C(13) 0.00598 6.72489 2.39961 2.24318 3 H(1) 0.00001 0.03266 0.01166 0.01090 4 H(1) 0.00080 3.58866 1.28052 1.19705 5 C(13) 0.00163 1.82699 0.65192 0.60942 6 H(1) 0.00001 0.06325 0.02257 0.02110 7 C(13) -0.01286 -14.45925 -5.15942 -4.82309 8 H(1) 0.00661 29.52488 10.53521 9.84844 9 C(13) 0.03817 42.90998 15.31135 14.31323 10 H(1) -0.01296 -57.93848 -20.67389 -19.32620 11 C(13) -0.02595 -29.17687 -10.41103 -9.73236 12 H(1) 0.02900 129.60940 46.24786 43.23304 13 H(1) 0.00463 20.71225 7.39065 6.90886 14 H(1) 0.00981 43.87078 15.65418 14.63372 15 O(17) 0.00003 -0.01782 -0.00636 -0.00594 16 O(17) -0.00042 0.25591 0.09132 0.08536 17 H(1) -0.00001 -0.04059 -0.01448 -0.01354 18 O(17) 0.16045 -97.26110 -34.70518 -32.44281 19 O(17) 0.00535 -3.24157 -1.15667 -1.08127 20 H(1) -0.00034 -1.53305 -0.54703 -0.51137 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001705 0.007334 -0.009039 2 Atom 0.011999 -0.005234 -0.006765 3 Atom 0.001039 -0.001203 0.000164 4 Atom 0.001893 0.000372 -0.002265 5 Atom 0.013509 -0.007702 -0.005807 6 Atom 0.008087 -0.004406 -0.003681 7 Atom 0.007409 -0.004632 -0.002777 8 Atom -0.000129 -0.005335 0.005464 9 Atom -0.547212 0.663670 -0.116458 10 Atom -0.071594 0.013788 0.057806 11 Atom 0.000967 0.009707 -0.010674 12 Atom 0.005264 0.002205 -0.007469 13 Atom 0.000463 -0.004055 0.003591 14 Atom 0.016924 -0.009440 -0.007484 15 Atom 0.005837 0.001354 -0.007191 16 Atom 0.003895 -0.003022 -0.000874 17 Atom 0.003165 -0.001130 -0.002035 18 Atom -0.132967 0.041048 0.091919 19 Atom 0.071486 -0.010757 -0.060729 20 Atom -0.001091 0.006999 -0.005908 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008750 -0.002622 0.001521 2 Atom -0.006142 -0.009174 0.002017 3 Atom -0.003584 -0.003844 0.002661 4 Atom -0.003537 -0.000215 -0.000087 5 Atom -0.003518 0.001781 -0.000090 6 Atom -0.003066 0.004928 -0.000491 7 Atom 0.001226 -0.010779 -0.003747 8 Atom 0.005323 -0.012915 -0.003861 9 Atom 0.058967 0.035149 0.719707 10 Atom 0.002320 0.002632 -0.028188 11 Atom -0.008837 0.006347 0.007128 12 Atom -0.012140 0.001000 0.001813 13 Atom -0.004702 0.010725 -0.006806 14 Atom 0.001906 0.002375 -0.000024 15 Atom -0.007996 0.003256 -0.002224 16 Atom 0.000641 0.001971 -0.000148 17 Atom 0.001137 0.000266 -0.000433 18 Atom 0.006077 0.063656 0.119682 19 Atom 0.093838 -0.071467 -0.039095 20 Atom 0.000451 -0.002871 -0.000837 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0097 -5.158 -1.841 -1.721 0.2584 0.0466 0.9649 1 H(1) Bbb -0.0044 -2.336 -0.834 -0.779 0.7641 0.6012 -0.2337 Bcc 0.0140 7.494 2.674 2.500 -0.5911 0.7977 0.1197 Baa -0.0106 -1.417 -0.506 -0.473 0.4018 0.1196 0.9079 2 C(13) Bbb -0.0070 -0.940 -0.335 -0.314 0.2042 0.9548 -0.2161 Bcc 0.0176 2.357 0.841 0.786 0.8927 -0.2723 -0.3592 Baa -0.0039 -2.056 -0.733 -0.686 0.6453 0.7549 0.1174 3 H(1) Bbb -0.0031 -1.632 -0.582 -0.544 0.3734 -0.4457 0.8136 Bcc 0.0069 3.687 1.316 1.230 0.6665 -0.4811 -0.5695 Baa -0.0026 -1.391 -0.496 -0.464 0.5455 0.6628 0.5129 4 H(1) Bbb -0.0021 -1.144 -0.408 -0.382 -0.3115 -0.4079 0.8583 Bcc 0.0048 2.535 0.905 0.846 0.7781 -0.6280 -0.0161 Baa -0.0083 -1.112 -0.397 -0.371 0.1654 0.9827 -0.0830 5 C(13) Bbb -0.0059 -0.798 -0.285 -0.266 -0.0735 0.0962 0.9926 Bcc 0.0142 1.910 0.682 0.637 0.9835 -0.1581 0.0881 Baa -0.0059 -3.130 -1.117 -1.044 -0.3828 -0.5553 0.7384 6 H(1) Bbb -0.0046 -2.473 -0.883 -0.825 -0.0338 0.8071 0.5894 Bcc 0.0105 5.603 1.999 1.869 0.9232 -0.2006 0.3277 Baa -0.0107 -1.437 -0.513 -0.479 0.4479 0.4021 0.7986 7 C(13) Bbb -0.0040 -0.539 -0.192 -0.180 -0.3436 0.9020 -0.2615 Bcc 0.0147 1.976 0.705 0.659 0.8254 0.1572 -0.5421 Baa -0.0112 -5.986 -2.136 -1.997 0.7756 -0.3628 0.5165 8 H(1) Bbb -0.0064 -3.428 -1.223 -1.143 0.1303 0.8927 0.4314 Bcc 0.0176 9.413 3.359 3.140 -0.6176 -0.2673 0.7397 Baa -0.5501 -73.816 -26.339 -24.622 0.9991 -0.0327 -0.0267 9 C(13) Bbb -0.5450 -73.135 -26.096 -24.395 0.0063 -0.5118 0.8591 Bcc 1.0951 146.950 52.436 49.017 0.0418 0.8585 0.5112 Baa -0.0718 -38.284 -13.661 -12.770 0.9989 -0.0364 -0.0282 10 H(1) Bbb 0.0002 0.096 0.034 0.032 0.0451 0.8982 0.4373 Bcc 0.0716 38.187 13.626 12.738 0.0094 -0.4381 0.8989 Baa -0.0174 -2.335 -0.833 -0.779 -0.4553 -0.3623 0.8133 11 C(13) Bbb 0.0019 0.251 0.090 0.084 0.7527 0.3314 0.5689 Bcc 0.0155 2.084 0.744 0.695 -0.4756 0.8712 0.1218 Baa -0.0101 -5.375 -1.918 -1.793 -0.5140 -0.5989 0.6141 12 H(1) Bbb -0.0059 -3.151 -1.124 -1.051 0.4184 0.4499 0.7890 Bcc 0.0160 8.526 3.042 2.844 0.7488 -0.6625 -0.0193 Baa -0.0092 -4.907 -1.751 -1.637 -0.5918 0.3915 0.7047 13 H(1) Bbb -0.0070 -3.741 -1.335 -1.248 0.5431 0.8396 -0.0104 Bcc 0.0162 8.648 3.086 2.885 0.5957 -0.3765 0.7095 Baa -0.0096 -5.121 -1.827 -1.708 -0.0803 0.9916 0.1015 14 H(1) Bbb -0.0077 -4.103 -1.464 -1.369 -0.0872 -0.1084 0.9903 Bcc 0.0173 9.224 3.291 3.077 0.9929 0.0707 0.0951 Baa -0.0080 0.578 0.206 0.193 -0.1898 0.0708 0.9793 15 O(17) Bbb -0.0047 0.340 0.121 0.113 0.5924 0.8036 0.0567 Bcc 0.0127 -0.918 -0.327 -0.306 0.7829 -0.5909 0.1944 Baa -0.0031 0.227 0.081 0.076 -0.1405 0.9726 0.1855 16 O(17) Bbb -0.0015 0.109 0.039 0.036 -0.3113 -0.2212 0.9242 Bcc 0.0046 -0.336 -0.120 -0.112 0.9399 0.0721 0.3338 Baa -0.0023 -1.229 -0.438 -0.410 -0.1380 0.4581 0.8781 17 H(1) Bbb -0.0011 -0.613 -0.219 -0.204 -0.1963 0.8564 -0.4776 Bcc 0.0035 1.842 0.657 0.614 0.9708 0.2383 0.0282 Baa -0.1540 11.142 3.976 3.717 0.9309 0.1695 -0.3235 18 O(17) Bbb -0.0436 3.153 1.125 1.052 -0.3276 0.7792 -0.5344 Bcc 0.1976 -14.295 -5.101 -4.768 0.1615 0.6034 0.7809 Baa -0.0921 6.663 2.378 2.223 0.4294 -0.0624 0.9009 19 O(17) Bbb -0.0703 5.088 1.815 1.697 -0.4347 0.8601 0.2668 Bcc 0.1624 -11.751 -4.193 -3.920 0.7916 0.5062 -0.3422 Baa -0.0073 -3.879 -1.384 -1.294 0.4186 0.0400 0.9073 20 H(1) Bbb 0.0002 0.087 0.031 0.029 0.9043 -0.1102 -0.4124 Bcc 0.0071 3.792 1.353 1.265 0.0835 0.9931 -0.0823 --------------------------------------------------------------------------------- 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 0.002942663 -0.002030025 -0.001015765 2 6 -0.000185778 -0.001152053 0.000550199 3 1 0.000101599 -0.000603160 0.003771355 4 1 -0.002998321 -0.002704131 -0.000778040 5 6 0.004199923 -0.001228841 -0.002816503 6 1 -0.000879576 -0.000198903 -0.003038608 7 6 0.000667126 -0.005193898 0.002123319 8 1 0.000215714 0.000900430 0.002859865 9 6 0.000006746 -0.000586704 -0.000262561 10 1 0.000250033 -0.001355077 -0.003450925 11 6 0.000578082 -0.000014171 -0.000180039 12 1 0.001835680 0.003577829 -0.001567720 13 1 0.000457166 0.000852812 0.003854265 14 1 0.003422883 -0.002525231 -0.000553184 15 8 -0.001005046 -0.008135237 0.012312481 16 8 -0.011429883 0.002148928 -0.013582648 17 1 0.003417254 0.009534915 0.003835407 18 8 0.010603879 -0.001402646 -0.013288932 19 8 -0.016015657 -0.001083069 0.012231233 20 1 0.003815515 0.011198231 -0.001003198 ------------------------------------------------------------------- Cartesian Forces: Max 0.016015657 RMS 0.005303412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019383625 RMS 0.004084678 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00370 0.00623 0.00871 Eigenvalues --- 0.00883 0.00932 0.00944 0.01262 0.04275 Eigenvalues --- 0.04636 0.04864 0.05243 0.05562 0.05689 Eigenvalues --- 0.07130 0.07262 0.07355 0.08522 0.15682 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16204 0.17675 Eigenvalues --- 0.19601 0.19666 0.22055 0.25000 0.25000 Eigenvalues --- 0.28130 0.29428 0.33228 0.33303 0.33326 Eigenvalues --- 0.33801 0.33976 0.33985 0.34035 0.34088 Eigenvalues --- 0.34254 0.34274 0.34368 0.34963 0.37290 Eigenvalues --- 0.38143 0.40638 0.51036 0.52605 RFO step: Lambda=-4.16188960D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04020102 RMS(Int)= 0.00095146 Iteration 2 RMS(Cart)= 0.00090788 RMS(Int)= 0.00001296 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00001295 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06904 -0.00366 0.00000 -0.01055 -0.01055 2.05849 R2 2.07182 -0.00375 0.00000 -0.01087 -0.01087 2.06095 R3 2.06713 -0.00409 0.00000 -0.01176 -0.01176 2.05537 R4 2.89119 -0.00687 0.00000 -0.02302 -0.02302 2.86817 R5 2.07355 -0.00311 0.00000 -0.00904 -0.00904 2.06451 R6 2.91856 -0.00725 0.00000 -0.02540 -0.02540 2.89316 R7 2.70695 -0.00993 0.00000 -0.02419 -0.02419 2.68276 R8 2.07668 -0.00292 0.00000 -0.00854 -0.00854 2.06813 R9 2.81953 -0.00660 0.00000 -0.01963 -0.01963 2.79991 R10 2.75411 -0.00902 0.00000 -0.02393 -0.02393 2.73018 R11 2.05735 -0.00368 0.00000 -0.01040 -0.01040 2.04694 R12 2.81783 -0.00669 0.00000 -0.01982 -0.01982 2.79801 R13 2.08523 -0.00425 0.00000 -0.01261 -0.01261 2.07262 R14 2.07272 -0.00393 0.00000 -0.01140 -0.01140 2.06132 R15 2.07371 -0.00426 0.00000 -0.01240 -0.01240 2.06131 R16 2.74158 -0.01716 0.00000 -0.04450 -0.04450 2.69708 R17 1.85534 -0.01080 0.00000 -0.02099 -0.02099 1.83434 R18 2.80171 -0.01938 0.00000 -0.05588 -0.05588 2.74583 R19 1.84024 -0.01186 0.00000 -0.02237 -0.02237 1.81787 A1 1.88999 0.00063 0.00000 0.00239 0.00237 1.89236 A2 1.89974 0.00053 0.00000 0.00369 0.00369 1.90343 A3 1.93663 -0.00071 0.00000 -0.00484 -0.00485 1.93178 A4 1.88981 0.00064 0.00000 0.00487 0.00487 1.89468 A5 1.93238 -0.00081 0.00000 -0.00521 -0.00522 1.92716 A6 1.91429 -0.00021 0.00000 -0.00049 -0.00049 1.91379 A7 1.93590 0.00040 0.00000 0.00138 0.00133 1.93724 A8 1.94051 -0.00177 0.00000 -0.01153 -0.01154 1.92897 A9 1.82840 0.00101 0.00000 0.00486 0.00484 1.83324 A10 1.90804 0.00036 0.00000 -0.00091 -0.00093 1.90711 A11 1.88280 0.00001 0.00000 0.00772 0.00770 1.89050 A12 1.96665 0.00006 0.00000 -0.00075 -0.00074 1.96591 A13 1.91547 0.00037 0.00000 -0.00036 -0.00041 1.91505 A14 1.96871 -0.00195 0.00000 -0.01187 -0.01189 1.95682 A15 1.96960 0.00045 0.00000 0.00339 0.00340 1.97300 A16 1.94311 0.00033 0.00000 -0.00199 -0.00204 1.94107 A17 1.85892 -0.00005 0.00000 0.00676 0.00675 1.86567 A18 1.80313 0.00099 0.00000 0.00536 0.00537 1.80851 A19 2.05682 0.00051 0.00000 0.00203 0.00203 2.05885 A20 2.13404 -0.00173 0.00000 -0.00746 -0.00746 2.12658 A21 2.07205 0.00121 0.00000 0.00639 0.00639 2.07843 A22 1.94504 -0.00084 0.00000 -0.00534 -0.00535 1.93969 A23 1.95112 -0.00060 0.00000 -0.00385 -0.00385 1.94726 A24 1.94432 -0.00030 0.00000 -0.00145 -0.00146 1.94286 A25 1.86570 0.00064 0.00000 0.00319 0.00318 1.86888 A26 1.85979 0.00066 0.00000 0.00435 0.00435 1.86413 A27 1.89359 0.00057 0.00000 0.00385 0.00385 1.89744 A28 1.91412 -0.00316 0.00000 -0.01244 -0.01244 1.90168 A29 1.75439 -0.00103 0.00000 -0.00627 -0.00627 1.74813 A30 1.88791 -0.00280 0.00000 -0.01101 -0.01101 1.87690 A31 1.72609 -0.00079 0.00000 -0.00479 -0.00479 1.72131 D1 -1.09465 0.00029 0.00000 0.00182 0.00182 -1.09283 D2 1.03243 -0.00019 0.00000 -0.00635 -0.00634 1.02609 D3 -3.12165 -0.00047 0.00000 -0.01060 -0.01061 -3.13226 D4 3.08933 0.00051 0.00000 0.00547 0.00547 3.09480 D5 -1.06677 0.00003 0.00000 -0.00270 -0.00270 -1.06947 D6 1.06233 -0.00025 0.00000 -0.00695 -0.00696 1.05536 D7 1.00484 0.00036 0.00000 0.00301 0.00301 1.00786 D8 3.13193 -0.00012 0.00000 -0.00516 -0.00515 3.12678 D9 -1.02216 -0.00040 0.00000 -0.00941 -0.00942 -1.03157 D10 1.04044 -0.00010 0.00000 0.01107 0.01107 1.05151 D11 -1.13706 0.00061 0.00000 0.02258 0.02257 -1.11449 D12 3.11063 0.00037 0.00000 0.02150 0.02150 3.13213 D13 -3.09953 -0.00052 0.00000 0.00450 0.00451 -3.09502 D14 1.00615 0.00018 0.00000 0.01601 0.01601 1.02216 D15 -1.02934 -0.00005 0.00000 0.01493 0.01494 -1.01440 D16 -1.00620 -0.00023 0.00000 0.01313 0.01313 -0.99307 D17 3.09949 0.00048 0.00000 0.02464 0.02463 3.12412 D18 1.06399 0.00024 0.00000 0.02356 0.02356 1.08755 D19 2.67971 0.00079 0.00000 0.00452 0.00454 2.68425 D20 0.61629 -0.00019 0.00000 -0.00318 -0.00319 0.61310 D21 -1.49155 -0.00069 0.00000 -0.00681 -0.00682 -1.49837 D22 -0.54415 -0.00015 0.00000 0.00539 0.00541 -0.53874 D23 2.81537 -0.00025 0.00000 -0.00057 -0.00055 2.81483 D24 -2.70648 0.00058 0.00000 0.01633 0.01631 -2.69017 D25 0.65305 0.00047 0.00000 0.01037 0.01036 0.66340 D26 1.58797 -0.00003 0.00000 0.00651 0.00650 1.59448 D27 -1.33569 -0.00013 0.00000 0.00055 0.00055 -1.33514 D28 -1.39370 -0.00093 0.00000 -0.02004 -0.02004 -1.41375 D29 0.70915 -0.00024 0.00000 -0.01399 -0.01399 0.69516 D30 2.75796 0.00056 0.00000 -0.01094 -0.01093 2.74703 D31 1.56066 -0.00010 0.00000 -0.00032 -0.00031 1.56034 D32 -0.52602 0.00007 0.00000 0.00187 0.00187 -0.52415 D33 -2.64790 -0.00002 0.00000 0.00066 0.00066 -2.64724 D34 -1.36118 -0.00012 0.00000 -0.00579 -0.00579 -1.36697 D35 2.83532 0.00005 0.00000 -0.00360 -0.00360 2.83172 D36 0.71344 -0.00004 0.00000 -0.00481 -0.00481 0.70863 D37 1.56114 -0.00100 0.00000 -0.09650 -0.09650 1.46464 D38 -2.59355 0.00036 0.00000 0.05519 0.05519 -2.53836 Item Value Threshold Converged? Maximum Force 0.019384 0.000450 NO RMS Force 0.004085 0.000300 NO Maximum Displacement 0.152130 0.001800 NO RMS Displacement 0.040151 0.001200 NO Predicted change in Energy=-2.139661D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.576821 2.725142 0.031344 2 6 0 0.360889 2.318616 -0.345513 3 1 0 0.307658 2.281445 -1.434187 4 1 0 1.175062 2.981394 -0.061189 5 6 0 0.609950 0.932362 0.220080 6 1 0 0.712074 0.965716 1.307277 7 6 0 -0.536069 -0.012567 -0.150985 8 1 0 -0.614328 -0.088471 -1.239950 9 6 0 -1.822941 0.407915 0.451038 10 1 0 -1.793989 0.921200 1.404460 11 6 0 -3.122792 -0.077122 -0.066097 12 1 0 -3.423953 -1.007258 0.430975 13 1 0 -3.076089 -0.286088 -1.135679 14 1 0 -3.917050 0.648424 0.114415 15 8 0 1.853176 0.526970 -0.332617 16 8 0 2.465228 -0.417068 0.545554 17 1 0 2.024631 -1.231781 0.255104 18 8 0 -0.347914 -1.354183 0.350976 19 8 0 0.550983 -2.040867 -0.561024 20 1 0 0.171327 -2.922716 -0.501053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089304 0.000000 3 H 1.768318 1.090609 0.000000 4 H 1.772942 1.087655 1.768457 0.000000 5 C 2.158265 1.517770 2.155923 2.144060 0.000000 6 H 2.526823 2.164574 3.067624 2.479922 1.092492 7 C 2.744077 2.505352 2.760612 3.449614 1.530993 8 H 3.087719 2.746840 2.550351 3.743723 2.161630 9 C 2.664301 3.009050 3.406412 3.984117 2.499469 10 H 2.573160 3.107841 3.784852 3.899717 2.679889 11 C 3.787367 4.237177 4.382066 5.275045 3.877412 12 H 4.711335 5.097980 5.312186 6.107578 4.480957 13 H 4.083600 4.384251 4.258060 5.468387 4.112127 14 H 3.934055 4.615391 4.786761 5.603855 4.537126 15 O 3.296865 2.331756 2.584622 2.560802 1.419658 16 O 4.403630 3.564577 3.982016 3.685404 2.317100 17 H 4.740766 3.966623 4.259632 4.309600 2.585743 18 O 4.098226 3.804859 4.102972 4.613737 2.482524 19 O 4.933323 4.368943 4.416333 5.085510 3.074685 20 H 5.722017 5.247065 5.288915 6.004954 3.946397 6 7 8 9 10 6 H 0.000000 7 C 2.154397 0.000000 8 H 3.059251 1.094408 0.000000 9 C 2.733237 1.481646 2.136956 0.000000 10 H 2.508341 2.207644 3.066584 1.083196 0.000000 11 C 4.204743 2.588921 2.769558 1.480643 2.219213 12 H 4.665539 3.109334 3.395607 2.136904 2.706180 13 H 4.678164 2.737907 2.471880 2.137683 3.090895 14 H 4.790864 3.455196 3.644898 2.134585 2.499202 15 O 2.045450 2.456132 2.700111 3.760602 4.058900 16 O 2.359208 3.107502 3.574866 4.367828 4.546384 17 H 2.767467 2.865062 3.241366 4.186980 4.531910 18 O 2.723971 1.444749 2.050378 2.300153 2.894535 19 O 3.543450 2.337480 2.372918 3.557571 4.258622 20 H 4.322311 3.015282 3.032519 3.997085 4.719019 11 12 13 14 15 11 C 0.000000 12 H 1.096782 0.000000 13 H 1.090804 1.759403 0.000000 14 H 1.090801 1.756314 1.772925 0.000000 15 O 5.019584 5.548425 5.060003 5.788791 0.000000 16 O 5.631665 5.919789 5.792227 6.484954 1.427234 17 H 5.285109 5.456043 5.370843 6.233662 1.862261 18 O 3.082983 3.096574 3.285408 4.099405 2.975036 19 O 4.194982 4.225225 4.070028 5.258500 2.888193 20 H 4.374679 4.178959 4.230871 5.463211 3.841526 16 17 18 19 20 16 O 0.000000 17 H 0.970693 0.000000 18 O 2.971500 2.377635 0.000000 19 O 2.743278 1.868776 1.453030 0.000000 20 H 3.554664 2.620261 1.858995 0.961974 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.567345 2.725788 -0.030047 2 6 0 -0.369005 2.315133 0.345713 3 1 0 -0.316373 2.276968 1.434382 4 1 0 -1.185603 2.974996 0.061560 5 6 0 -0.612185 0.928532 -0.221583 6 1 0 -0.713695 0.962686 -1.308813 7 6 0 0.537314 -0.012262 0.149227 8 1 0 0.615128 -0.089061 1.238161 9 6 0 1.822922 0.413981 -0.451444 10 1 0 1.792590 0.928204 -1.404318 11 6 0 3.124330 -0.066477 0.066051 12 1 0 3.429514 -0.994861 -0.431841 13 1 0 3.077722 -0.276811 1.135369 14 1 0 3.915831 0.662409 -0.113112 15 8 0 -1.854174 0.517606 0.329808 16 8 0 -2.461879 -0.427875 -0.549827 17 1 0 -2.018258 -1.241158 -0.259975 18 8 0 0.354819 -1.354055 -0.354347 19 8 0 -0.541975 -2.045304 0.556275 20 1 0 -0.158788 -2.925576 0.495590 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0827317 1.2663129 0.8612285 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 507.1110035319 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 = 507.0998006094 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.82D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p068.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001140 -0.001045 -0.001576 Ang= -0.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7553 S= 0.5026 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) = -497.834933270 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, 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 0.000241550 0.000329904 -0.000307459 2 6 -0.000760028 0.000920098 0.000539439 3 1 -0.000010592 0.000057848 -0.000045986 4 1 -0.000095131 0.000218219 -0.000154555 5 6 0.001880203 0.001397889 -0.003324458 6 1 0.000073884 -0.000070789 0.000233076 7 6 -0.001984869 -0.002106395 0.003184046 8 1 0.000183760 0.000128345 -0.000176196 9 6 -0.001170827 0.001330875 0.000172454 10 1 -0.000027267 0.000207280 -0.000097350 11 6 -0.000217627 0.000114375 0.000124167 12 1 -0.000196875 -0.000130412 -0.000072248 13 1 -0.000056250 0.000010878 -0.000013509 14 1 -0.000224950 -0.000252907 -0.000071181 15 8 0.000580075 -0.001344670 0.005161989 16 8 -0.002977298 0.000429380 -0.004187148 17 1 0.003887233 -0.001270363 0.001100505 18 8 0.004318955 0.000568947 -0.005936303 19 8 -0.005557141 -0.000213669 0.005431275 20 1 0.002113193 -0.000324834 -0.001560558 ------------------------------------------------------------------- Cartesian Forces: Max 0.005936303 RMS 0.001982030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008663155 RMS 0.001564508 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.90D-03 DEPred=-2.14D-03 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 5.0454D-01 5.0439D-01 Trust test= 8.87D-01 RLast= 1.68D-01 DXMaxT set to 5.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00232 0.00370 0.00743 0.00871 Eigenvalues --- 0.00883 0.00938 0.00943 0.01262 0.04321 Eigenvalues --- 0.04686 0.04931 0.05274 0.05615 0.05711 Eigenvalues --- 0.07164 0.07260 0.07307 0.08423 0.15036 Eigenvalues --- 0.15702 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16077 0.16174 0.17585 Eigenvalues --- 0.19454 0.19645 0.21948 0.23209 0.25025 Eigenvalues --- 0.28410 0.29737 0.32299 0.33309 0.33321 Eigenvalues --- 0.33778 0.33910 0.33981 0.34021 0.34074 Eigenvalues --- 0.34238 0.34336 0.34887 0.35683 0.37420 Eigenvalues --- 0.38872 0.42549 0.50679 0.52482 RFO step: Lambda=-2.42265968D-03 EMin= 2.28603876D-03 Quartic linear search produced a step of -0.09337. Iteration 1 RMS(Cart)= 0.06460719 RMS(Int)= 0.02046318 Iteration 2 RMS(Cart)= 0.03430791 RMS(Int)= 0.00335895 Iteration 3 RMS(Cart)= 0.00315467 RMS(Int)= 0.00002070 Iteration 4 RMS(Cart)= 0.00001376 RMS(Int)= 0.00001891 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05849 -0.00019 0.00099 -0.00811 -0.00712 2.05136 R2 2.06095 0.00004 0.00102 -0.00771 -0.00669 2.05426 R3 2.05537 0.00002 0.00110 -0.00841 -0.00731 2.04806 R4 2.86817 0.00148 0.00215 -0.01197 -0.00983 2.85834 R5 2.06451 0.00024 0.00084 -0.00587 -0.00503 2.05948 R6 2.89316 0.00228 0.00237 -0.01087 -0.00850 2.88465 R7 2.68276 0.00112 0.00226 -0.01490 -0.01264 2.67013 R8 2.06813 0.00015 0.00080 -0.00574 -0.00494 2.06319 R9 2.79991 0.00203 0.00183 -0.00856 -0.00673 2.79318 R10 2.73018 -0.00063 0.00223 -0.01878 -0.01654 2.71364 R11 2.04694 0.00001 0.00097 -0.00746 -0.00648 2.04046 R12 2.79801 0.00071 0.00185 -0.01233 -0.01048 2.78753 R13 2.07262 0.00013 0.00118 -0.00872 -0.00754 2.06508 R14 2.06132 0.00001 0.00106 -0.00818 -0.00712 2.05420 R15 2.06131 -0.00002 0.00116 -0.00896 -0.00781 2.05351 R16 2.69708 -0.00095 0.00415 -0.03431 -0.03016 2.66692 R17 1.83434 -0.00103 0.00196 -0.01696 -0.01500 1.81934 R18 2.74583 -0.00431 0.00522 -0.05168 -0.04646 2.69937 R19 1.81787 -0.00063 0.00209 -0.01722 -0.01513 1.80274 A1 1.89236 -0.00027 -0.00022 0.00019 -0.00003 1.89233 A2 1.90343 -0.00039 -0.00034 0.00105 0.00070 1.90413 A3 1.93178 0.00063 0.00045 0.00044 0.00089 1.93267 A4 1.89468 -0.00017 -0.00045 0.00185 0.00139 1.89607 A5 1.92716 -0.00011 0.00049 -0.00467 -0.00418 1.92298 A6 1.91379 0.00028 0.00005 0.00122 0.00127 1.91507 A7 1.93724 0.00028 -0.00012 -0.00343 -0.00361 1.93362 A8 1.92897 -0.00079 0.00108 -0.01064 -0.00961 1.91937 A9 1.83324 -0.00054 -0.00045 0.00332 0.00291 1.83615 A10 1.90711 -0.00031 0.00009 -0.00477 -0.00476 1.90235 A11 1.89050 -0.00051 -0.00072 0.00196 0.00124 1.89175 A12 1.96591 0.00189 0.00007 0.01406 0.01415 1.98006 A13 1.91505 -0.00025 0.00004 -0.00582 -0.00582 1.90923 A14 1.95682 -0.00006 0.00111 -0.00692 -0.00586 1.95095 A15 1.97300 0.00014 -0.00032 0.00584 0.00553 1.97853 A16 1.94107 -0.00017 0.00019 -0.00510 -0.00496 1.93611 A17 1.86567 -0.00021 -0.00063 0.00222 0.00161 1.86728 A18 1.80851 0.00058 -0.00050 0.01094 0.01045 1.81895 A19 2.05885 0.00004 -0.00019 0.00162 0.00143 2.06027 A20 2.12658 -0.00003 0.00070 -0.00552 -0.00482 2.12176 A21 2.07843 -0.00001 -0.00060 0.00442 0.00383 2.08226 A22 1.93969 0.00021 0.00050 -0.00274 -0.00224 1.93744 A23 1.94726 -0.00007 0.00036 -0.00325 -0.00289 1.94438 A24 1.94286 0.00043 0.00014 0.00156 0.00170 1.94456 A25 1.86888 -0.00013 -0.00030 0.00121 0.00091 1.86978 A26 1.86413 -0.00029 -0.00041 0.00165 0.00125 1.86538 A27 1.89744 -0.00018 -0.00036 0.00184 0.00148 1.89892 A28 1.90168 0.00866 0.00116 0.02258 0.02375 1.92543 A29 1.74813 0.00627 0.00059 0.03098 0.03157 1.77969 A30 1.87690 0.00394 0.00103 0.00644 0.00747 1.88437 A31 1.72131 0.00466 0.00045 0.02293 0.02337 1.74468 D1 -1.09283 -0.00003 -0.00017 0.00349 0.00331 -1.08952 D2 1.02609 -0.00077 0.00059 -0.01207 -0.01146 1.01463 D3 -3.13226 0.00073 0.00099 0.00100 0.00199 -3.13027 D4 3.09480 -0.00004 -0.00051 0.00601 0.00549 3.10028 D5 -1.06947 -0.00078 0.00025 -0.00954 -0.00928 -1.07875 D6 1.05536 0.00073 0.00065 0.00352 0.00417 1.05953 D7 1.00786 0.00007 -0.00028 0.00586 0.00557 1.01342 D8 3.12678 -0.00067 0.00048 -0.00970 -0.00920 3.11758 D9 -1.03157 0.00083 0.00088 0.00337 0.00425 -1.02733 D10 1.05151 0.00023 -0.00103 0.03708 0.03603 1.08755 D11 -1.11449 0.00067 -0.00211 0.05283 0.05068 -1.06381 D12 3.13213 -0.00012 -0.00201 0.03967 0.03764 -3.11342 D13 -3.09502 -0.00015 -0.00042 0.02268 0.02229 -3.07273 D14 1.02216 0.00030 -0.00150 0.03843 0.03694 1.05910 D15 -1.01440 -0.00049 -0.00140 0.02527 0.02390 -0.99050 D16 -0.99307 0.00023 -0.00123 0.03102 0.02982 -0.96325 D17 3.12412 0.00067 -0.00230 0.04676 0.04446 -3.11461 D18 1.08755 -0.00012 -0.00220 0.03361 0.03142 1.11897 D19 2.68425 -0.00003 -0.00042 -0.00352 -0.00397 2.68027 D20 0.61310 0.00018 0.00030 -0.00223 -0.00192 0.61118 D21 -1.49837 -0.00029 0.00064 -0.00653 -0.00589 -1.50426 D22 -0.53874 -0.00024 -0.00051 0.00534 0.00485 -0.53389 D23 2.81483 -0.00023 0.00005 0.00194 0.00201 2.81684 D24 -2.69017 0.00026 -0.00152 0.02176 0.02022 -2.66995 D25 0.66340 0.00027 -0.00097 0.01836 0.01737 0.68078 D26 1.59448 0.00026 -0.00061 0.01556 0.01496 1.60943 D27 -1.33514 0.00027 -0.00005 0.01217 0.01212 -1.32302 D28 -1.41375 0.00038 0.00187 0.00187 0.00377 -1.40998 D29 0.69516 0.00001 0.00131 -0.00032 0.00098 0.69614 D30 2.74703 0.00001 0.00102 0.00000 0.00100 2.74803 D31 1.56034 -0.00009 0.00003 -0.00479 -0.00476 1.55559 D32 -0.52415 -0.00001 -0.00017 -0.00231 -0.00249 -0.52664 D33 -2.64724 -0.00004 -0.00006 -0.00349 -0.00356 -2.65080 D34 -1.36697 -0.00009 0.00054 -0.00788 -0.00733 -1.37430 D35 2.83172 -0.00001 0.00034 -0.00540 -0.00507 2.82665 D36 0.70863 -0.00004 0.00045 -0.00658 -0.00613 0.70250 D37 1.46464 0.00411 0.00901 0.37380 0.38281 1.84745 D38 -2.53836 -0.00031 -0.00515 -0.02675 -0.03190 -2.57026 Item Value Threshold Converged? Maximum Force 0.008663 0.000450 NO RMS Force 0.001565 0.000300 NO Maximum Displacement 0.638469 0.001800 NO RMS Displacement 0.093863 0.001200 NO Predicted change in Energy=-1.450383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.607089 2.687392 0.069392 2 6 0 0.330548 2.296537 -0.313304 3 1 0 0.272494 2.265581 -1.398378 4 1 0 1.135561 2.963916 -0.028429 5 6 0 0.597064 0.912128 0.234647 6 1 0 0.698635 0.938424 1.319417 7 6 0 -0.550411 -0.024500 -0.134421 8 1 0 -0.612950 -0.110497 -1.221026 9 6 0 -1.835993 0.432639 0.433949 10 1 0 -1.814414 0.972312 1.368925 11 6 0 -3.127475 -0.047129 -0.093120 12 1 0 -3.445542 -0.958396 0.419344 13 1 0 -3.061023 -0.282045 -1.152389 14 1 0 -3.913833 0.688330 0.053824 15 8 0 1.838116 0.526646 -0.320041 16 8 0 2.481738 -0.406747 0.520330 17 1 0 2.362494 -1.228908 0.033780 18 8 0 -0.388946 -1.354243 0.383071 19 8 0 0.499488 -2.059926 -0.484771 20 1 0 0.140572 -2.940449 -0.407869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085535 0.000000 3 H 1.762367 1.087066 0.000000 4 H 1.767163 1.083788 1.763325 0.000000 5 C 2.151477 1.512570 2.145682 2.137528 0.000000 6 H 2.515227 2.155397 3.054398 2.471884 1.089832 7 C 2.720130 2.489036 2.742122 3.432837 1.526494 8 H 3.081135 2.740066 2.541892 3.732506 2.151483 9 C 2.593649 2.954047 3.341079 3.930812 2.487849 10 H 2.467371 3.030566 3.699418 3.823799 2.665602 11 C 3.722413 4.183201 4.314176 5.219584 3.860025 12 H 4.633687 5.038870 5.246135 6.047441 4.458210 13 H 4.041298 4.342338 4.202766 5.423179 4.090418 14 H 3.864071 4.553667 4.703397 5.539083 4.520063 15 O 3.286261 2.324935 2.576408 2.553216 1.412970 16 O 4.395213 3.553915 3.962769 3.670791 2.317983 17 H 4.914987 4.083874 4.316321 4.369097 2.782288 18 O 4.059654 3.785605 4.088299 4.597821 2.476022 19 O 4.905979 4.363107 4.426761 5.084469 3.059442 20 H 5.697312 5.241283 5.301062 5.999625 3.932373 6 7 8 9 10 6 H 0.000000 7 C 2.144990 0.000000 8 H 3.045380 1.091795 0.000000 9 C 2.732070 1.478087 2.128326 0.000000 10 H 2.513765 2.202586 3.053496 1.079765 0.000000 11 C 4.195914 2.577494 2.756632 1.475096 2.213812 12 H 4.645671 3.092022 3.381319 2.127403 2.699984 13 H 4.662016 2.721353 2.455035 2.127896 3.079687 14 H 4.789482 3.443279 3.627560 2.127744 2.493531 15 O 2.038577 2.458308 2.688020 3.751854 4.048728 16 O 2.372232 3.125499 3.563311 4.399413 4.591170 17 H 3.019704 3.156566 3.417404 4.533008 4.906581 18 O 2.704792 1.435996 2.042109 2.299888 2.901159 19 O 3.504975 2.316892 2.362173 3.537145 4.240848 20 H 4.282593 3.009151 3.039349 3.999149 4.721087 11 12 13 14 15 11 C 0.000000 12 H 1.092792 0.000000 13 H 1.087038 1.753754 0.000000 14 H 1.086670 1.750603 1.767445 0.000000 15 O 5.003779 5.537967 5.034714 5.766353 0.000000 16 O 5.654107 5.953752 5.791005 6.505394 1.411274 17 H 5.617158 5.827102 5.631881 6.562659 1.866046 18 O 3.071620 3.082335 3.263011 4.087217 2.998652 19 O 4.166485 4.194526 4.035321 5.226892 2.917090 20 H 4.376128 4.180075 4.227485 5.460714 3.861361 16 17 18 19 20 16 O 0.000000 17 H 0.962755 0.000000 18 O 3.026122 2.776353 0.000000 19 O 2.769936 2.104823 1.428443 0.000000 20 H 3.572430 2.839254 1.849871 0.953968 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.620975 2.680335 -0.070927 2 6 0 -0.318999 2.299917 0.316524 3 1 0 -0.256999 2.271411 1.401446 4 1 0 -1.118437 2.974492 0.032900 5 6 0 -0.601437 0.916710 -0.226466 6 1 0 -0.706998 0.940991 -1.310902 7 6 0 0.538092 -0.030278 0.140776 8 1 0 0.604036 -0.113863 1.227368 9 6 0 1.825922 0.412434 -0.433889 10 1 0 1.806051 0.949684 -1.370297 11 6 0 3.114621 -0.078714 0.089500 12 1 0 3.421583 -0.994533 -0.421620 13 1 0 3.049990 -0.309999 1.149680 14 1 0 3.907682 0.648456 -0.062587 15 8 0 -1.844081 0.545170 0.334141 16 8 0 -2.500260 -0.384101 -0.501072 17 1 0 -2.387301 -1.206049 -0.012666 18 8 0 0.361363 -1.359784 -0.372318 19 8 0 -0.530642 -2.054150 0.500971 20 1 0 -0.180818 -2.938418 0.425163 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1074379 1.2655046 0.8585536 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 507.9258635117 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 = 507.9146525552 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.73D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p068.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.001743 -0.001522 0.005079 Ang= -0.64 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -497.833011988 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -0.001404963 0.001136693 0.000463522 2 6 0.001045203 0.001410565 -0.000152866 3 1 -0.000182441 0.000471414 -0.002547609 4 1 0.001879502 0.002109495 0.000273463 5 6 -0.000945295 -0.001424810 0.001350330 6 1 0.000398563 -0.000191944 0.002383412 7 6 -0.000072814 -0.002693997 0.002008459 8 1 -0.000001763 -0.000107473 -0.002599924 9 6 -0.000665374 0.001417041 0.000254498 10 1 -0.000264199 0.001113379 0.002074730 11 6 -0.000483246 -0.000018513 0.000291569 12 1 -0.001279459 -0.002422288 0.000936812 13 1 -0.000231662 -0.000643668 -0.002491505 14 1 -0.002353183 0.001533371 0.000234597 15 8 0.001471107 0.003746290 -0.005977589 16 8 0.005519342 -0.000066544 0.004894456 17 1 -0.005468757 -0.002226898 0.000192206 18 8 -0.000891497 0.001825617 0.003002282 19 8 0.006723788 0.001589560 -0.004274151 20 1 -0.002792852 -0.006557288 -0.000316693 ------------------------------------------------------------------- Cartesian Forces: Max 0.006723788 RMS 0.002424980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009429856 RMS 0.002532723 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.92D-03 DEPred=-1.45D-03 R=-1.32D+00 Trust test=-1.32D+00 RLast= 4.10D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75667. Iteration 1 RMS(Cart)= 0.05518435 RMS(Int)= 0.01115920 Iteration 2 RMS(Cart)= 0.01879766 RMS(Int)= 0.00096572 Iteration 3 RMS(Cart)= 0.00094980 RMS(Int)= 0.00000375 Iteration 4 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000361 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05136 0.00179 0.00539 0.00000 0.00539 2.05675 R2 2.05426 0.00254 0.00507 0.00000 0.00507 2.05932 R3 2.04806 0.00277 0.00553 0.00000 0.00553 2.05359 R4 2.85834 0.00517 0.00743 0.00000 0.00743 2.86578 R5 2.05948 0.00241 0.00380 0.00000 0.00380 2.06329 R6 2.88465 0.00500 0.00643 0.00000 0.00643 2.89109 R7 2.67013 0.00129 0.00956 0.00000 0.00956 2.67969 R8 2.06319 0.00260 0.00374 0.00000 0.00374 2.06693 R9 2.79318 0.00539 0.00509 0.00000 0.00509 2.79827 R10 2.71364 0.00268 0.01252 0.00000 0.01252 2.72616 R11 2.04046 0.00235 0.00491 0.00000 0.00491 2.04537 R12 2.78753 0.00468 0.00793 0.00000 0.00793 2.79546 R13 2.06508 0.00283 0.00571 0.00000 0.00571 2.07078 R14 2.05420 0.00255 0.00538 0.00000 0.00538 2.05959 R15 2.05351 0.00277 0.00591 0.00000 0.00591 2.05942 R16 2.66692 0.00457 0.02282 0.00000 0.02282 2.68974 R17 1.81934 0.00248 0.01135 0.00000 0.01135 1.83069 R18 2.69937 0.00769 0.03516 0.00000 0.03516 2.73452 R19 1.80274 0.00708 0.01145 0.00000 0.01145 1.81419 A1 1.89233 -0.00050 0.00002 0.00000 0.00002 1.89235 A2 1.90413 -0.00056 -0.00053 0.00000 -0.00053 1.90360 A3 1.93267 0.00052 -0.00067 0.00000 -0.00067 1.93200 A4 1.89607 -0.00065 -0.00106 0.00000 -0.00106 1.89502 A5 1.92298 0.00053 0.00316 0.00000 0.00316 1.92614 A6 1.91507 0.00061 -0.00096 0.00000 -0.00096 1.91410 A7 1.93362 -0.00093 0.00273 0.00000 0.00275 1.93637 A8 1.91937 0.00388 0.00727 0.00000 0.00728 1.92664 A9 1.83615 0.00032 -0.00220 0.00000 -0.00221 1.83394 A10 1.90235 -0.00022 0.00360 0.00000 0.00361 1.90597 A11 1.89175 0.00049 -0.00094 0.00000 -0.00094 1.89080 A12 1.98006 -0.00359 -0.01071 0.00000 -0.01071 1.96935 A13 1.90923 -0.00037 0.00440 0.00000 0.00441 1.91365 A14 1.95095 0.00158 0.00444 0.00000 0.00445 1.95540 A15 1.97853 -0.00106 -0.00418 0.00000 -0.00419 1.97434 A16 1.93611 -0.00045 0.00376 0.00000 0.00377 1.93988 A17 1.86728 -0.00055 -0.00122 0.00000 -0.00122 1.86606 A18 1.81895 0.00080 -0.00790 0.00000 -0.00791 1.81105 A19 2.06027 -0.00002 -0.00108 0.00000 -0.00108 2.05919 A20 2.12176 0.00065 0.00365 0.00000 0.00365 2.12541 A21 2.08226 -0.00065 -0.00290 0.00000 -0.00290 2.07937 A22 1.93744 0.00066 0.00170 0.00000 0.00170 1.93914 A23 1.94438 0.00030 0.00218 0.00000 0.00219 1.94656 A24 1.94456 0.00049 -0.00128 0.00000 -0.00128 1.94328 A25 1.86978 -0.00053 -0.00069 0.00000 -0.00069 1.86910 A26 1.86538 -0.00056 -0.00094 0.00000 -0.00094 1.86444 A27 1.89892 -0.00044 -0.00112 0.00000 -0.00112 1.89780 A28 1.92543 -0.00943 -0.01797 0.00000 -0.01797 1.90746 A29 1.77969 -0.00265 -0.02388 0.00000 -0.02388 1.75581 A30 1.88437 0.00202 -0.00565 0.00000 -0.00565 1.87872 A31 1.74468 0.00086 -0.01769 0.00000 -0.01769 1.72699 D1 -1.08952 -0.00039 -0.00250 0.00000 -0.00250 -1.09202 D2 1.01463 0.00128 0.00867 0.00000 0.00867 1.02330 D3 -3.13027 -0.00068 -0.00150 0.00000 -0.00150 -3.13178 D4 3.10028 -0.00044 -0.00415 0.00000 -0.00415 3.09613 D5 -1.07875 0.00122 0.00702 0.00000 0.00702 -1.07173 D6 1.05953 -0.00074 -0.00316 0.00000 -0.00315 1.05638 D7 1.01342 -0.00036 -0.00421 0.00000 -0.00421 1.00921 D8 3.11758 0.00131 0.00696 0.00000 0.00696 3.12454 D9 -1.02733 -0.00065 -0.00321 0.00000 -0.00321 -1.03054 D10 1.08755 -0.00039 -0.02727 0.00000 -0.02726 1.06028 D11 -1.06381 -0.00063 -0.03835 0.00000 -0.03834 -1.10215 D12 -3.11342 -0.00203 -0.02848 0.00000 -0.02847 3.14129 D13 -3.07273 0.00076 -0.01687 0.00000 -0.01687 -3.08960 D14 1.05910 0.00052 -0.02795 0.00000 -0.02795 1.03115 D15 -0.99050 -0.00089 -0.01808 0.00000 -0.01808 -1.00859 D16 -0.96325 -0.00115 -0.02256 0.00000 -0.02256 -0.98582 D17 -3.11461 -0.00139 -0.03364 0.00000 -0.03364 3.13494 D18 1.11897 -0.00279 -0.02377 0.00000 -0.02377 1.09520 D19 2.68027 -0.00196 0.00301 0.00000 0.00301 2.68329 D20 0.61118 -0.00129 0.00145 0.00000 0.00145 0.61263 D21 -1.50426 0.00099 0.00445 0.00000 0.00445 -1.49981 D22 -0.53389 0.00005 -0.00367 0.00000 -0.00367 -0.53756 D23 2.81684 0.00023 -0.00152 0.00000 -0.00152 2.81531 D24 -2.66995 -0.00027 -0.01530 0.00000 -0.01529 -2.68525 D25 0.68078 -0.00008 -0.01315 0.00000 -0.01314 0.66763 D26 1.60943 0.00015 -0.01132 0.00000 -0.01132 1.59812 D27 -1.32302 0.00034 -0.00917 0.00000 -0.00917 -1.33219 D28 -1.40998 0.00051 -0.00285 0.00000 -0.00286 -1.41283 D29 0.69614 -0.00098 -0.00074 0.00000 -0.00074 0.69540 D30 2.74803 -0.00136 -0.00076 0.00000 -0.00075 2.74728 D31 1.55559 -0.00015 0.00360 0.00000 0.00360 1.55918 D32 -0.52664 -0.00011 0.00188 0.00000 0.00188 -0.52476 D33 -2.65080 -0.00009 0.00269 0.00000 0.00269 -2.64811 D34 -1.37430 -0.00003 0.00555 0.00000 0.00555 -1.36875 D35 2.82665 0.00000 0.00383 0.00000 0.00383 2.83049 D36 0.70250 0.00002 0.00464 0.00000 0.00464 0.70714 D37 1.84745 -0.00918 -0.28966 0.00000 -0.28966 1.55779 D38 -2.57026 0.00135 0.02414 0.00000 0.02414 -2.54612 Item Value Threshold Converged? Maximum Force 0.009430 0.000450 NO RMS Force 0.002533 0.000300 NO Maximum Displacement 0.488937 0.001800 NO RMS Displacement 0.071042 0.001200 NO Predicted change in Energy=-1.409964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.584817 2.716545 0.040389 2 6 0 0.353092 2.314054 -0.337652 3 1 0 0.298891 2.278156 -1.425458 4 1 0 1.164775 2.978287 -0.053201 5 6 0 0.606765 0.928415 0.223990 6 1 0 0.708549 0.960308 1.310612 7 6 0 -0.539234 -0.014940 -0.146626 8 1 0 -0.613423 -0.093521 -1.235046 9 6 0 -1.826169 0.414231 0.446940 10 1 0 -1.799463 0.934179 1.395859 11 6 0 -3.123733 -0.070019 -0.072807 12 1 0 -3.428807 -0.995620 0.428187 13 1 0 -3.071868 -0.285486 -1.139924 14 1 0 -3.916414 0.657797 0.099229 15 8 0 1.849714 0.528173 -0.328908 16 8 0 2.469728 -0.413035 0.540366 17 1 0 2.103760 -1.241394 0.196289 18 8 0 -0.357249 -1.353560 0.359466 19 8 0 0.539609 -2.044888 -0.541453 20 1 0 0.165326 -2.926618 -0.477322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088387 0.000000 3 H 1.766870 1.089747 0.000000 4 H 1.771536 1.086714 1.767209 0.000000 5 C 2.156614 1.516505 2.153430 2.142471 0.000000 6 H 2.524010 2.162349 3.064412 2.477977 1.091845 7 C 2.738259 2.501390 2.756112 3.445545 1.529898 8 H 3.086102 2.745157 2.548220 3.740956 2.159167 9 C 2.647052 2.995679 3.390570 3.971180 2.496650 10 H 2.547448 3.089112 3.764198 3.881348 2.676424 11 C 3.771451 4.224010 4.365540 5.261545 3.873187 12 H 4.692423 5.083622 5.296162 6.093001 4.475428 13 H 4.073175 4.373969 4.244503 5.457319 4.106844 14 H 3.916815 4.600297 4.766447 5.588058 4.532984 15 O 3.294282 2.330091 2.582617 2.558948 1.418031 16 O 4.401646 3.562033 3.977374 3.681887 2.317372 17 H 4.787277 3.998893 4.274908 4.330086 2.636253 18 O 4.088930 3.800257 4.099491 4.609962 2.480945 19 O 4.926876 4.367688 4.419062 5.085421 3.070984 20 H 5.716295 5.245895 5.292114 6.003889 3.943094 6 7 8 9 10 6 H 0.000000 7 C 2.152118 0.000000 8 H 3.055903 1.093773 0.000000 9 C 2.732933 1.480780 2.134864 0.000000 10 H 2.509596 2.206414 3.063417 1.082361 0.000000 11 C 4.202595 2.586140 2.766407 1.479293 2.217901 12 H 4.660691 3.105121 3.392125 2.134591 2.704676 13 H 4.674258 2.733876 2.467762 2.135301 3.088170 14 H 4.790536 3.452298 3.640675 2.132921 2.497822 15 O 2.043777 2.456678 2.697153 3.758595 4.056619 16 O 2.362436 3.111959 3.572114 4.375823 4.557724 17 H 2.834752 2.933802 3.278630 4.271798 4.626795 18 O 2.719299 1.442619 2.048363 2.300100 2.896177 19 O 3.534103 2.332483 2.370313 3.552617 4.254324 20 H 4.312771 3.013907 3.034310 3.997698 4.719636 11 12 13 14 15 11 C 0.000000 12 H 1.095811 0.000000 13 H 1.089888 1.758030 0.000000 14 H 1.089796 1.754925 1.771592 0.000000 15 O 5.015834 5.545982 5.053885 5.783453 0.000000 16 O 5.637415 5.928297 5.792144 6.490307 1.423351 17 H 5.363880 5.542876 5.430134 6.313385 1.863260 18 O 3.080222 3.093107 3.279956 4.096453 2.980849 19 O 4.188056 4.217759 4.061580 5.250820 2.895201 20 H 4.375123 4.179294 4.230136 5.462696 3.846397 16 17 18 19 20 16 O 0.000000 17 H 0.968761 0.000000 18 O 2.984813 2.468962 0.000000 19 O 2.749297 1.906944 1.447047 0.000000 20 H 3.558659 2.655421 1.856829 0.960026 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.581733 2.714797 -0.039888 2 6 0 -0.355742 2.311876 0.338768 3 1 0 -0.300796 2.275965 1.426536 4 1 0 -1.167912 2.975757 0.054883 5 6 0 -0.609174 0.926143 -0.222750 6 1 0 -0.711699 0.958027 -1.309303 7 6 0 0.537494 -0.016713 0.147066 8 1 0 0.612447 -0.095298 1.235434 9 6 0 1.823839 0.413051 -0.447348 10 1 0 1.796266 0.933019 -1.396231 11 6 0 3.121967 -0.070637 0.071514 12 1 0 3.427119 -0.996085 -0.429715 13 1 0 3.070914 -0.286162 1.138659 14 1 0 3.914208 0.657538 -0.101028 15 8 0 -1.851573 0.525327 0.330967 16 8 0 -2.471749 -0.416128 -0.537923 17 1 0 -2.105181 -1.244335 -0.194120 18 8 0 0.355768 -1.355397 -0.358949 19 8 0 -0.540179 -2.047155 0.542548 20 1 0 -0.165546 -2.928717 0.478136 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0886420 1.2662885 0.8605425 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 507.3099004533 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 = 507.2986849549 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p068.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000429 -0.000424 0.001413 Ang= -0.18 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001302 0.001090 -0.003673 Ang= 0.46 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.835234842 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -0.000175377 0.000524227 -0.000118156 2 6 -0.000353699 0.001016916 0.000362243 3 1 -0.000049564 0.000164079 -0.000655763 4 1 0.000385319 0.000670265 -0.000052709 5 6 0.001136019 0.000768251 -0.002161998 6 1 0.000155990 -0.000122469 0.000720728 7 6 -0.001440124 -0.002216459 0.002906799 8 1 0.000119759 0.000081790 -0.000767372 9 6 -0.001042986 0.001334198 0.000188042 10 1 -0.000069721 0.000424075 0.000424967 11 6 -0.000277397 0.000086646 0.000164673 12 1 -0.000451460 -0.000689969 0.000165981 13 1 -0.000107947 -0.000135870 -0.000615459 14 1 -0.000740656 0.000170495 0.000017119 15 8 0.000852761 -0.000326833 0.002832479 16 8 -0.000459807 0.000294203 -0.002758764 17 1 0.000681498 -0.001382844 0.001260100 18 8 0.003353600 0.000674183 -0.003887725 19 8 -0.002505019 0.000459787 0.003282129 20 1 0.000988813 -0.001794669 -0.001307313 ------------------------------------------------------------------- Cartesian Forces: Max 0.003887725 RMS 0.001301387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003860595 RMS 0.000999346 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00239 0.00370 0.00867 0.00883 Eigenvalues --- 0.00937 0.00942 0.01263 0.02671 0.04537 Eigenvalues --- 0.04729 0.04906 0.05220 0.05617 0.05711 Eigenvalues --- 0.07166 0.07308 0.07352 0.08380 0.13955 Eigenvalues --- 0.15696 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16044 0.17005 0.18104 Eigenvalues --- 0.19667 0.20208 0.22050 0.24477 0.27620 Eigenvalues --- 0.28278 0.29845 0.32731 0.33310 0.33347 Eigenvalues --- 0.33811 0.33897 0.33981 0.34019 0.34072 Eigenvalues --- 0.34233 0.34329 0.34852 0.35568 0.37421 Eigenvalues --- 0.38536 0.42070 0.51133 0.52658 RFO step: Lambda=-5.61553742D-04 EMin= 2.32952892D-03 Quartic linear search produced a step of 0.02920. Iteration 1 RMS(Cart)= 0.04098399 RMS(Int)= 0.00050019 Iteration 2 RMS(Cart)= 0.00064151 RMS(Int)= 0.00001598 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05675 0.00030 -0.00005 -0.00089 -0.00094 2.05581 R2 2.05932 0.00065 -0.00005 0.00021 0.00016 2.05948 R3 2.05359 0.00068 -0.00005 0.00014 0.00009 2.05368 R4 2.86578 0.00237 -0.00007 0.00522 0.00515 2.87093 R5 2.06329 0.00073 -0.00004 0.00084 0.00080 2.06409 R6 2.89109 0.00248 -0.00006 0.00615 0.00609 2.89718 R7 2.67969 0.00082 -0.00009 -0.00145 -0.00154 2.67815 R8 2.06693 0.00075 -0.00004 0.00095 0.00092 2.06785 R9 2.79827 0.00282 -0.00005 0.00638 0.00633 2.80460 R10 2.72616 0.00017 -0.00012 -0.00368 -0.00380 2.72236 R11 2.04537 0.00057 -0.00005 0.00000 -0.00005 2.04532 R12 2.79546 0.00166 -0.00007 0.00219 0.00212 2.79758 R13 2.07078 0.00078 -0.00005 0.00042 0.00036 2.07115 R14 2.05959 0.00062 -0.00005 0.00003 -0.00002 2.05957 R15 2.05942 0.00066 -0.00006 -0.00004 -0.00010 2.05932 R16 2.68974 -0.00010 -0.00021 -0.00780 -0.00802 2.68173 R17 1.83069 0.00048 -0.00011 -0.00285 -0.00296 1.82774 R18 2.73452 -0.00153 -0.00033 -0.01542 -0.01575 2.71878 R19 1.81419 0.00118 -0.00011 -0.00150 -0.00161 1.81257 A1 1.89235 -0.00033 0.00000 -0.00185 -0.00185 1.89050 A2 1.90360 -0.00042 0.00000 -0.00177 -0.00178 1.90182 A3 1.93200 0.00059 0.00001 0.00393 0.00393 1.93593 A4 1.89502 -0.00029 0.00001 -0.00203 -0.00202 1.89300 A5 1.92614 0.00007 -0.00003 -0.00088 -0.00091 1.92523 A6 1.91410 0.00036 0.00001 0.00244 0.00244 1.91655 A7 1.93637 -0.00020 -0.00003 -0.00028 -0.00030 1.93608 A8 1.92664 0.00084 -0.00007 0.00465 0.00457 1.93121 A9 1.83394 0.00019 0.00002 0.00460 0.00461 1.83855 A10 1.90597 -0.00026 -0.00003 -0.00425 -0.00429 1.90168 A11 1.89080 -0.00009 0.00001 -0.00533 -0.00532 1.88548 A12 1.96935 -0.00048 0.00010 0.00075 0.00082 1.97017 A13 1.91365 -0.00029 -0.00004 -0.00836 -0.00841 1.90523 A14 1.95540 0.00072 -0.00004 0.00584 0.00577 1.96117 A15 1.97434 -0.00091 0.00004 -0.00135 -0.00141 1.97293 A16 1.93988 -0.00036 -0.00003 -0.00282 -0.00283 1.93705 A17 1.86606 -0.00014 0.00001 -0.00619 -0.00620 1.85985 A18 1.81105 0.00098 0.00007 0.01330 0.01335 1.82440 A19 2.05919 0.00001 0.00001 0.00032 0.00032 2.05952 A20 2.12541 0.00015 -0.00003 -0.00073 -0.00076 2.12465 A21 2.07937 -0.00016 0.00003 -0.00017 -0.00014 2.07922 A22 1.93914 0.00031 -0.00002 0.00126 0.00125 1.94039 A23 1.94656 0.00002 -0.00002 -0.00068 -0.00070 1.94586 A24 1.94328 0.00045 0.00001 0.00319 0.00320 1.94648 A25 1.86910 -0.00023 0.00001 -0.00144 -0.00143 1.86767 A26 1.86444 -0.00036 0.00001 -0.00158 -0.00157 1.86286 A27 1.89780 -0.00025 0.00001 -0.00101 -0.00100 1.89680 A28 1.90746 0.00318 0.00017 0.01597 0.01613 1.92359 A29 1.75581 0.00352 0.00022 0.02707 0.02729 1.78310 A30 1.87872 0.00312 0.00005 0.01327 0.01332 1.89204 A31 1.72699 0.00386 0.00017 0.02783 0.02800 1.75499 D1 -1.09202 -0.00007 0.00002 0.00291 0.00293 -1.08909 D2 1.02330 0.00003 -0.00008 0.00049 0.00040 1.02370 D3 -3.13178 0.00003 0.00001 0.00673 0.00675 -3.12502 D4 3.09613 -0.00008 0.00004 0.00326 0.00330 3.09943 D5 -1.07173 0.00002 -0.00007 0.00084 0.00076 -1.07097 D6 1.05638 0.00002 0.00003 0.00708 0.00712 1.06350 D7 1.00921 0.00001 0.00004 0.00478 0.00482 1.01404 D8 3.12454 0.00011 -0.00007 0.00236 0.00229 3.12682 D9 -1.03054 0.00011 0.00003 0.00860 0.00864 -1.02190 D10 1.06028 0.00024 0.00026 -0.04327 -0.04303 1.01726 D11 -1.10215 0.00041 0.00036 -0.03766 -0.03730 -1.13945 D12 3.14129 -0.00073 0.00027 -0.05774 -0.05746 3.08383 D13 -3.08960 0.00036 0.00016 -0.04342 -0.04328 -3.13288 D14 1.03115 0.00053 0.00026 -0.03781 -0.03755 0.99360 D15 -1.00859 -0.00061 0.00017 -0.05789 -0.05771 -1.06630 D16 -0.98582 -0.00025 0.00021 -0.05263 -0.05243 -1.03825 D17 3.13494 -0.00009 0.00032 -0.04702 -0.04670 3.08823 D18 1.09520 -0.00122 0.00022 -0.06710 -0.06686 1.02833 D19 2.68329 -0.00027 -0.00003 0.00026 0.00023 2.68351 D20 0.61263 -0.00010 -0.00001 0.00077 0.00076 0.61339 D21 -1.49981 0.00060 -0.00004 0.00932 0.00928 -1.49053 D22 -0.53756 0.00006 0.00003 0.00488 0.00487 -0.53269 D23 2.81531 0.00011 0.00001 0.00802 0.00800 2.82331 D24 -2.68525 0.00018 0.00014 0.01358 0.01372 -2.67153 D25 0.66763 0.00022 0.00012 0.01672 0.01684 0.68447 D26 1.59812 -0.00002 0.00011 0.01488 0.01502 1.61314 D27 -1.33219 0.00002 0.00009 0.01802 0.01815 -1.31404 D28 -1.41283 0.00090 0.00003 0.02989 0.02992 -1.38292 D29 0.69540 -0.00011 0.00001 0.01446 0.01448 0.70988 D30 2.74728 -0.00012 0.00001 0.01483 0.01482 2.76210 D31 1.55918 -0.00010 -0.00003 -0.00853 -0.00857 1.55062 D32 -0.52476 -0.00004 -0.00002 -0.00711 -0.00713 -0.53189 D33 -2.64811 -0.00005 -0.00003 -0.00759 -0.00762 -2.65572 D34 -1.36875 -0.00007 -0.00005 -0.00541 -0.00546 -1.37421 D35 2.83049 -0.00001 -0.00004 -0.00399 -0.00402 2.82646 D36 0.70714 -0.00002 -0.00004 -0.00446 -0.00451 0.70263 D37 1.55779 -0.00030 0.00272 -0.01151 -0.00879 1.54900 D38 -2.54612 0.00006 -0.00023 0.03458 0.03435 -2.51176 Item Value Threshold Converged? Maximum Force 0.003861 0.000450 NO RMS Force 0.000999 0.000300 NO Maximum Displacement 0.177280 0.001800 NO RMS Displacement 0.041045 0.001200 NO Predicted change in Energy=-2.899593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.562687 2.741093 -0.009910 2 6 0 0.374047 2.316991 -0.365112 3 1 0 0.334708 2.262530 -1.452870 4 1 0 1.190060 2.976926 -0.082878 5 6 0 0.601945 0.935337 0.224092 6 1 0 0.685628 0.984081 1.312058 7 6 0 -0.549924 -0.006639 -0.145150 8 1 0 -0.631030 -0.064895 -1.234842 9 6 0 -1.838035 0.411272 0.462105 10 1 0 -1.807917 0.925667 1.413915 11 6 0 -3.136537 -0.082529 -0.049439 12 1 0 -3.426872 -1.017136 0.443960 13 1 0 -3.092604 -0.286977 -1.119067 14 1 0 -3.937588 0.632488 0.136600 15 8 0 1.850395 0.508386 -0.293195 16 8 0 2.453540 -0.424926 0.589422 17 1 0 2.093500 -1.265485 0.274301 18 8 0 -0.349225 -1.353748 0.324295 19 8 0 0.557341 -2.017607 -0.574220 20 1 0 0.190287 -2.903764 -0.571135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087888 0.000000 3 H 1.765354 1.089831 0.000000 4 H 1.770046 1.086761 1.766032 0.000000 5 C 2.161453 1.519232 2.155240 2.146671 0.000000 6 H 2.528434 2.164863 3.066334 2.484297 1.092268 7 C 2.751088 2.510252 2.764387 3.454430 1.533121 8 H 3.062467 2.727635 2.529248 3.727743 2.156196 9 C 2.697661 3.034692 3.437309 4.006114 2.506949 10 H 2.621764 3.140332 3.820537 3.928857 2.687602 11 C 3.820878 4.263983 4.417971 5.299135 3.884214 12 H 4.746982 5.120349 5.338881 6.127491 4.482394 13 H 4.098770 4.400768 4.284609 5.483426 4.116773 14 H 3.982164 4.656120 4.841071 5.642458 4.550465 15 O 3.299727 2.335772 2.592137 2.563975 1.417216 16 O 4.413672 3.571209 3.985326 3.690659 2.326410 17 H 4.815472 4.024861 4.303877 4.352222 2.659112 18 O 4.113998 3.804304 4.086997 4.614101 2.480861 19 O 4.921193 4.343508 4.375062 5.058371 3.059276 20 H 5.722443 5.228049 5.242987 5.985020 3.942150 6 7 8 9 10 6 H 0.000000 7 C 2.152108 0.000000 8 H 3.052972 1.094259 0.000000 9 C 2.723858 1.484128 2.136171 0.000000 10 H 2.496308 2.209621 3.063036 1.082337 0.000000 11 C 4.195269 2.589496 2.771833 1.480414 2.218806 12 H 4.655224 3.105637 3.397333 2.136605 2.708562 13 H 4.669153 2.737211 2.474282 2.135790 3.088191 14 H 4.783246 3.458921 3.646988 2.136121 2.500597 15 O 2.039560 2.459411 2.715294 3.766221 4.058521 16 O 2.373397 3.120153 3.601685 4.374134 4.545756 17 H 2.849490 2.957756 3.337962 4.278288 4.617458 18 O 2.740810 1.440611 2.042416 2.313188 2.917325 19 O 3.547483 2.335408 2.379439 3.565283 4.267316 20 H 4.348232 3.020382 3.028902 4.021335 4.753713 11 12 13 14 15 11 C 0.000000 12 H 1.096004 0.000000 13 H 1.089878 1.757248 0.000000 14 H 1.089744 1.754012 1.770908 0.000000 15 O 5.027733 5.542577 5.074240 5.805245 0.000000 16 O 5.636873 5.911946 5.804970 6.493819 1.419108 17 H 5.371916 5.528559 5.458445 6.324182 1.878236 18 O 3.086225 3.098312 3.278326 4.105692 2.947400 19 O 4.202934 4.232208 4.076032 5.266180 2.851598 20 H 4.393096 4.204001 4.233814 5.481361 3.804731 16 17 18 19 20 16 O 0.000000 17 H 0.967197 0.000000 18 O 2.964539 2.444830 0.000000 19 O 2.736104 1.909309 1.438715 0.000000 20 H 3.551597 2.649705 1.869604 0.959173 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.558301 2.739753 0.019548 2 6 0 -0.377199 2.313877 0.375878 3 1 0 -0.335108 2.256373 1.463376 4 1 0 -1.194451 2.973935 0.097542 5 6 0 -0.605435 0.933707 -0.216665 6 1 0 -0.691865 0.985458 -1.304277 7 6 0 0.548118 -0.008361 0.147044 8 1 0 0.631984 -0.069631 1.236362 9 6 0 1.834372 0.412327 -0.462227 10 1 0 1.801465 0.929386 -1.412500 11 6 0 3.134547 -0.081849 0.044687 12 1 0 3.424415 -1.014817 -0.452076 13 1 0 3.093443 -0.289356 1.113838 14 1 0 3.934547 0.634351 -0.141320 15 8 0 -1.852245 0.504267 0.302515 16 8 0 -2.456822 -0.427042 -0.581237 17 1 0 -2.095312 -1.268192 -0.269392 18 8 0 0.347352 -1.354301 -0.325711 19 8 0 -0.556432 -2.021445 0.573174 20 1 0 -0.188664 -2.907287 0.566669 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0910306 1.2587594 0.8613512 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 507.2153737258 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 = 507.2042127952 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.94D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p068.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000725 0.001028 -0.000264 Ang= 0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.835351858 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -0.000689536 0.000056641 0.000374361 2 6 0.000379444 -0.000708031 0.000019711 3 1 0.000017175 0.000019838 -0.000645561 4 1 0.000462389 0.000389151 0.000205173 5 6 0.000163493 -0.000192005 0.001173578 6 1 -0.000007927 0.000274647 0.000831937 7 6 0.000047688 -0.000871364 -0.000919482 8 1 -0.000379120 0.000297574 -0.000934967 9 6 0.000750429 -0.000095284 -0.000184572 10 1 0.000095600 0.000581674 0.000359335 11 6 0.000128605 -0.000012924 0.000040655 12 1 -0.000170461 -0.000617724 0.000219712 13 1 -0.000060717 -0.000135461 -0.000681135 14 1 -0.000467950 0.000403041 0.000148851 15 8 0.000584259 -0.000328671 -0.001533030 16 8 0.001387915 0.002124027 0.002489932 17 1 -0.001505721 -0.000625201 -0.002080815 18 8 -0.000773110 -0.000816287 0.001437913 19 8 0.001730824 0.001764267 -0.000634029 20 1 -0.001693282 -0.001507909 0.000312434 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489932 RMS 0.000884746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003549299 RMS 0.000703004 Search for a local minimum. Step number 5 out of a maximum of 98 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 3 2 4 5 DE= -1.17D-04 DEPred=-2.90D-04 R= 4.04D-01 Trust test= 4.04D-01 RLast= 1.72D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00210 0.00299 0.00371 0.00838 0.00882 Eigenvalues --- 0.00942 0.00978 0.01245 0.02562 0.04450 Eigenvalues --- 0.04580 0.04892 0.05590 0.05648 0.05725 Eigenvalues --- 0.07153 0.07293 0.07428 0.08467 0.14887 Eigenvalues --- 0.15689 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16029 0.16731 0.17434 0.18811 Eigenvalues --- 0.19856 0.21480 0.22178 0.22859 0.26620 Eigenvalues --- 0.29036 0.29788 0.32068 0.33310 0.33400 Eigenvalues --- 0.33859 0.33977 0.34017 0.34070 0.34185 Eigenvalues --- 0.34329 0.34572 0.34899 0.36118 0.37609 Eigenvalues --- 0.38847 0.41792 0.51281 0.54031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-8.90601780D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63753 0.36247 Iteration 1 RMS(Cart)= 0.04186167 RMS(Int)= 0.00334133 Iteration 2 RMS(Cart)= 0.00336000 RMS(Int)= 0.00001597 Iteration 3 RMS(Cart)= 0.00002222 RMS(Int)= 0.00000597 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05581 0.00074 0.00034 0.00071 0.00105 2.05686 R2 2.05948 0.00064 -0.00006 0.00130 0.00125 2.06073 R3 2.05368 0.00064 -0.00003 0.00124 0.00121 2.05489 R4 2.87093 -0.00023 -0.00187 0.00310 0.00123 2.87216 R5 2.06409 0.00084 -0.00029 0.00208 0.00179 2.06587 R6 2.89718 0.00142 -0.00221 0.00707 0.00486 2.90204 R7 2.67815 0.00047 0.00056 -0.00048 0.00008 2.67823 R8 2.06785 0.00094 -0.00033 0.00237 0.00204 2.06988 R9 2.80460 -0.00025 -0.00229 0.00389 0.00160 2.80619 R10 2.72236 0.00078 0.00138 -0.00125 0.00012 2.72248 R11 2.04532 0.00059 0.00002 0.00105 0.00106 2.04638 R12 2.79758 0.00072 -0.00077 0.00281 0.00205 2.79962 R13 2.07115 0.00067 -0.00013 0.00152 0.00139 2.07254 R14 2.05957 0.00069 0.00001 0.00127 0.00128 2.06085 R15 2.05932 0.00063 0.00004 0.00112 0.00116 2.06048 R16 2.68173 -0.00078 0.00291 -0.00671 -0.00380 2.67792 R17 1.82774 0.00178 0.00107 0.00024 0.00131 1.82904 R18 2.71878 0.00011 0.00571 -0.01022 -0.00451 2.71427 R19 1.81257 0.00204 0.00058 0.00136 0.00194 1.81452 A1 1.89050 0.00013 0.00067 -0.00086 -0.00019 1.89031 A2 1.90182 0.00014 0.00064 -0.00094 -0.00030 1.90153 A3 1.93593 -0.00042 -0.00142 0.00086 -0.00056 1.93537 A4 1.89300 -0.00003 0.00073 -0.00113 -0.00040 1.89260 A5 1.92523 0.00015 0.00033 0.00012 0.00045 1.92568 A6 1.91655 0.00004 -0.00088 0.00185 0.00097 1.91752 A7 1.93608 0.00009 0.00011 -0.00195 -0.00185 1.93423 A8 1.93121 -0.00042 -0.00166 0.00123 -0.00043 1.93079 A9 1.83855 -0.00072 -0.00167 0.00015 -0.00151 1.83703 A10 1.90168 -0.00005 0.00156 -0.00228 -0.00073 1.90094 A11 1.88548 0.00011 0.00193 -0.00075 0.00117 1.88666 A12 1.97017 0.00099 -0.00030 0.00361 0.00332 1.97350 A13 1.90523 0.00028 0.00305 -0.00292 0.00012 1.90536 A14 1.96117 -0.00093 -0.00209 -0.00055 -0.00263 1.95854 A15 1.97293 0.00114 0.00051 0.00260 0.00315 1.97608 A16 1.93705 0.00006 0.00103 -0.00457 -0.00356 1.93349 A17 1.85985 0.00009 0.00225 0.00023 0.00248 1.86234 A18 1.82440 -0.00062 -0.00484 0.00541 0.00059 1.82499 A19 2.05952 -0.00004 -0.00012 0.00018 0.00007 2.05959 A20 2.12465 -0.00008 0.00028 -0.00063 -0.00035 2.12430 A21 2.07922 0.00013 0.00005 0.00049 0.00054 2.07976 A22 1.94039 0.00004 -0.00045 0.00098 0.00053 1.94091 A23 1.94586 0.00011 0.00025 -0.00002 0.00023 1.94609 A24 1.94648 -0.00004 -0.00116 0.00204 0.00088 1.94736 A25 1.86767 -0.00009 0.00052 -0.00134 -0.00082 1.86685 A26 1.86286 0.00000 0.00057 -0.00109 -0.00052 1.86235 A27 1.89680 -0.00003 0.00036 -0.00078 -0.00042 1.89638 A28 1.92359 -0.00124 -0.00585 0.00664 0.00079 1.92438 A29 1.78310 -0.00355 -0.00989 0.00409 -0.00580 1.77730 A30 1.89204 0.00026 -0.00483 0.00938 0.00455 1.89660 A31 1.75499 -0.00173 -0.01015 0.01216 0.00201 1.75700 D1 -1.08909 0.00001 -0.00106 -0.00044 -0.00150 -1.09059 D2 1.02370 -0.00027 -0.00014 -0.00381 -0.00395 1.01974 D3 -3.12502 0.00024 -0.00245 0.00134 -0.00111 -3.12614 D4 3.09943 0.00003 -0.00120 0.00000 -0.00120 3.09823 D5 -1.07097 -0.00026 -0.00028 -0.00337 -0.00365 -1.07461 D6 1.06350 0.00026 -0.00258 0.00177 -0.00081 1.06269 D7 1.01404 -0.00006 -0.00175 0.00015 -0.00160 1.01243 D8 3.12682 -0.00034 -0.00083 -0.00322 -0.00405 3.12277 D9 -1.02190 0.00018 -0.00313 0.00193 -0.00121 -1.02311 D10 1.01726 -0.00035 0.01560 0.01894 0.03454 1.05179 D11 -1.13945 0.00002 0.01352 0.02729 0.04081 -1.09864 D12 3.08383 0.00067 0.02083 0.01890 0.03972 3.12355 D13 -3.13288 -0.00054 0.01569 0.01578 0.03148 -3.10140 D14 0.99360 -0.00018 0.01361 0.02413 0.03775 1.03134 D15 -1.06630 0.00048 0.02092 0.01574 0.03666 -1.02965 D16 -1.03825 0.00020 0.01900 0.01558 0.03459 -1.00366 D17 3.08823 0.00057 0.01693 0.02393 0.04086 3.12909 D18 1.02833 0.00122 0.02424 0.01553 0.03977 1.06810 D19 2.68351 0.00016 -0.00008 0.00568 0.00560 2.68911 D20 0.61339 0.00038 -0.00028 0.00823 0.00796 0.62134 D21 -1.49053 -0.00026 -0.00336 0.00935 0.00598 -1.48454 D22 -0.53269 -0.00010 -0.00177 0.01247 0.01072 -0.52197 D23 2.82331 -0.00015 -0.00290 0.01217 0.00929 2.83261 D24 -2.67153 0.00016 -0.00497 0.02000 0.01502 -2.65651 D25 0.68447 0.00011 -0.00611 0.01970 0.01359 0.69807 D26 1.61314 0.00036 -0.00545 0.01891 0.01345 1.62659 D27 -1.31404 0.00031 -0.00658 0.01861 0.01202 -1.30203 D28 -1.38292 -0.00100 -0.01084 -0.00499 -0.01584 -1.39875 D29 0.70988 0.00008 -0.00525 -0.00692 -0.01217 0.69771 D30 2.76210 -0.00010 -0.00537 -0.00945 -0.01482 2.74728 D31 1.55062 -0.00003 0.00311 -0.00808 -0.00498 1.54564 D32 -0.53189 -0.00003 0.00258 -0.00703 -0.00444 -0.53633 D33 -2.65572 -0.00004 0.00276 -0.00745 -0.00469 -2.66042 D34 -1.37421 -0.00006 0.00198 -0.00835 -0.00637 -1.38058 D35 2.82646 -0.00005 0.00146 -0.00729 -0.00583 2.82063 D36 0.70263 -0.00007 0.00163 -0.00772 -0.00608 0.69655 D37 1.54900 0.00036 0.00319 -0.00297 0.00022 1.54922 D38 -2.51176 0.00070 -0.01245 0.21387 0.20142 -2.31035 Item Value Threshold Converged? Maximum Force 0.003549 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.221420 0.001800 NO RMS Displacement 0.041609 0.001200 NO Predicted change in Energy=-1.577521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.573826 2.729725 0.015965 2 6 0 0.365126 2.318011 -0.349508 3 1 0 0.317542 2.270101 -1.437905 4 1 0 1.176256 2.986041 -0.069791 5 6 0 0.612228 0.934728 0.229730 6 1 0 0.705108 0.980049 1.318047 7 6 0 -0.537433 -0.016766 -0.132615 8 1 0 -0.607642 -0.097278 -1.222730 9 6 0 -1.832377 0.420612 0.447871 10 1 0 -1.811838 0.968118 1.381940 11 6 0 -3.126267 -0.091643 -0.060339 12 1 0 -3.419256 -1.012867 0.457682 13 1 0 -3.072822 -0.327793 -1.123675 14 1 0 -3.931572 0.626319 0.097432 15 8 0 1.860553 0.525360 -0.301986 16 8 0 2.479069 -0.411135 0.563218 17 1 0 2.121446 -1.249206 0.236795 18 8 0 -0.348209 -1.353593 0.370009 19 8 0 0.549828 -2.051675 -0.507061 20 1 0 0.073117 -2.876043 -0.630149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088444 0.000000 3 H 1.766219 1.090490 0.000000 4 H 1.770830 1.087400 1.766832 0.000000 5 C 2.162044 1.519884 2.156634 2.148424 0.000000 6 H 2.528331 2.164826 3.067526 2.484367 1.093213 7 C 2.750747 2.512535 2.768487 3.457965 1.535693 8 H 3.086658 2.746346 2.550833 3.744118 2.159342 9 C 2.665051 3.010806 3.405718 3.987640 2.507587 10 H 2.549866 3.091810 3.765759 3.886932 2.684175 11 C 3.805377 4.252043 4.397197 5.289984 3.887662 12 H 4.722137 5.105668 5.323043 6.114591 4.483073 13 H 4.110009 4.406710 4.282798 5.490613 4.123743 14 H 3.963005 4.639308 4.807727 5.629045 4.556175 15 O 3.299473 2.334986 2.591393 2.564591 1.417259 16 O 4.414143 3.570723 3.983180 3.693078 2.325437 17 H 4.810940 4.019135 4.294672 4.350252 2.654685 18 O 4.104843 3.808835 4.104014 4.620588 2.485664 19 O 4.939427 4.376424 4.426983 5.095311 3.076582 20 H 5.679844 5.209819 5.214883 5.991239 3.943603 6 7 8 9 10 6 H 0.000000 7 C 2.154523 0.000000 8 H 3.056059 1.095336 0.000000 9 C 2.740257 1.484973 2.135203 0.000000 10 H 2.517785 2.210878 3.060957 1.082899 0.000000 11 C 4.210452 2.590925 2.773924 1.481496 2.220582 12 H 4.660721 3.105732 3.401067 2.138490 2.713365 13 H 4.684572 2.739915 2.477914 2.137421 3.089915 14 H 4.807684 3.462176 3.648962 2.138163 2.502011 15 O 2.041153 2.464330 2.706924 3.769747 4.064246 16 O 2.377414 3.120736 3.579930 4.392457 4.580887 17 H 2.853891 2.953812 3.302283 4.297158 4.658176 18 O 2.730227 1.440675 2.045103 2.314438 2.925160 19 O 3.542101 2.337349 2.381509 3.563566 4.273750 20 H 4.366271 2.965767 2.921663 3.957394 4.730658 11 12 13 14 15 11 C 0.000000 12 H 1.096741 0.000000 13 H 1.090554 1.757849 0.000000 14 H 1.090357 1.754759 1.771689 0.000000 15 O 5.030652 5.551542 5.073582 5.806758 0.000000 16 O 5.648955 5.929879 5.803107 6.510728 1.417097 17 H 5.382075 5.550138 5.447963 6.338457 1.872814 18 O 3.081448 3.091135 3.272136 4.103028 2.976688 19 O 4.189864 4.214675 4.059012 5.255474 2.898476 20 H 4.279441 4.105054 4.078489 5.369678 3.856444 16 17 18 19 20 16 O 0.000000 17 H 0.967889 0.000000 18 O 2.986479 2.475447 0.000000 19 O 2.749334 1.915009 1.436328 0.000000 20 H 3.645340 2.755693 1.869675 0.960201 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.548340 2.734669 -0.017009 2 6 0 -0.384985 2.314715 0.353465 3 1 0 -0.332945 2.271430 1.441852 4 1 0 -1.203964 2.973303 0.074228 5 6 0 -0.619942 0.926774 -0.219653 6 1 0 -0.717250 0.967004 -1.307783 7 6 0 0.540765 -0.011466 0.142031 8 1 0 0.615772 -0.087112 1.232174 9 6 0 1.829014 0.436993 -0.444861 10 1 0 1.799436 0.980708 -1.380900 11 6 0 3.129952 -0.059998 0.060503 12 1 0 3.430520 -0.980122 -0.455126 13 1 0 3.082816 -0.292645 1.124909 14 1 0 3.927243 0.665601 -0.102931 15 8 0 -1.862042 0.506617 0.318193 16 8 0 -2.474033 -0.439467 -0.541200 17 1 0 -2.106614 -1.272570 -0.212947 18 8 0 0.363483 -1.352068 -0.354862 19 8 0 -0.524118 -2.056009 0.528127 20 1 0 -0.038499 -2.874959 0.652558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0833256 1.2598821 0.8562706 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 506.6629393607 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 = 506.6517399272 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.88D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p068.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001389 -0.001131 -0.004133 Ang= -0.52 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.835429615 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -0.000186398 0.000003702 0.000140126 2 6 0.000267965 -0.000501552 -0.000250995 3 1 -0.000007371 0.000016898 -0.000237229 4 1 0.000235363 0.000010892 0.000109091 5 6 -0.000559596 -0.000275222 0.001365992 6 1 -0.000096976 0.000039951 0.000262057 7 6 -0.000480298 0.000913781 -0.001108277 8 1 0.000006165 0.000295254 -0.000261500 9 6 0.000570752 -0.000165105 0.000142623 10 1 -0.000111815 0.000234781 0.000051541 11 6 0.000200363 -0.000188333 0.000221442 12 1 -0.000006056 -0.000221446 0.000079990 13 1 -0.000020565 0.000008943 -0.000350173 14 1 -0.000062164 0.000188728 0.000059789 15 8 -0.000327995 0.001077472 -0.002346067 16 8 0.000391892 -0.000535551 0.001596736 17 1 -0.000078514 -0.000484683 -0.000166474 18 8 0.000161856 -0.000639282 0.000751065 19 8 0.000284325 0.000950279 -0.000058341 20 1 -0.000180933 -0.000729506 -0.000001397 ------------------------------------------------------------------- Cartesian Forces: Max 0.002346067 RMS 0.000558589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001684800 RMS 0.000351858 Search for a local minimum. Step number 6 out of a maximum of 98 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 3 2 4 5 6 DE= -7.78D-05 DEPred=-1.58D-04 R= 4.93D-01 Trust test= 4.93D-01 RLast= 2.35D-01 DXMaxT set to 2.52D-01 ITU= 0 0 0 -1 1 0 Eigenvalues --- 0.00230 0.00365 0.00400 0.00783 0.00881 Eigenvalues --- 0.00941 0.01031 0.01268 0.02652 0.04532 Eigenvalues --- 0.04741 0.04913 0.05591 0.05676 0.05752 Eigenvalues --- 0.07150 0.07288 0.07408 0.08509 0.14502 Eigenvalues --- 0.15694 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16078 0.16747 0.17508 0.18582 Eigenvalues --- 0.19866 0.21093 0.22209 0.24493 0.27682 Eigenvalues --- 0.28751 0.29756 0.32121 0.33313 0.33365 Eigenvalues --- 0.33851 0.33977 0.34017 0.34067 0.34184 Eigenvalues --- 0.34312 0.34478 0.34977 0.36218 0.37383 Eigenvalues --- 0.39475 0.41577 0.51269 0.53018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.31251906D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61565 0.23315 0.15121 Iteration 1 RMS(Cart)= 0.01491206 RMS(Int)= 0.00044880 Iteration 2 RMS(Cart)= 0.00046170 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05686 0.00021 -0.00026 0.00097 0.00071 2.05757 R2 2.06073 0.00023 -0.00050 0.00115 0.00064 2.06137 R3 2.05489 0.00021 -0.00048 0.00110 0.00062 2.05551 R4 2.87216 -0.00039 -0.00125 0.00032 -0.00093 2.87123 R5 2.06587 0.00026 -0.00081 0.00142 0.00062 2.06649 R6 2.90204 -0.00056 -0.00279 0.00166 -0.00113 2.90091 R7 2.67823 0.00032 0.00020 0.00078 0.00098 2.67921 R8 2.06988 0.00024 -0.00092 0.00151 0.00059 2.07047 R9 2.80619 -0.00046 -0.00157 0.00045 -0.00113 2.80507 R10 2.72248 0.00066 0.00053 0.00132 0.00185 2.72433 R11 2.04638 0.00016 -0.00040 0.00092 0.00052 2.04690 R12 2.79962 -0.00003 -0.00111 0.00127 0.00017 2.79979 R13 2.07254 0.00022 -0.00059 0.00124 0.00065 2.07319 R14 2.06085 0.00034 -0.00049 0.00134 0.00085 2.06170 R15 2.06048 0.00018 -0.00043 0.00103 0.00060 2.06108 R16 2.67792 0.00168 0.00267 0.00121 0.00388 2.68181 R17 1.82904 0.00051 -0.00006 0.00141 0.00135 1.83040 R18 2.71427 0.00000 0.00411 -0.00168 0.00244 2.71670 R19 1.81452 0.00072 -0.00050 0.00199 0.00148 1.81600 A1 1.89031 0.00004 0.00035 0.00018 0.00053 1.89084 A2 1.90153 0.00014 0.00038 0.00004 0.00043 1.90195 A3 1.93537 -0.00012 -0.00038 -0.00049 -0.00087 1.93450 A4 1.89260 0.00005 0.00046 -0.00013 0.00033 1.89293 A5 1.92568 0.00011 -0.00004 0.00075 0.00072 1.92640 A6 1.91752 -0.00022 -0.00074 -0.00035 -0.00109 1.91643 A7 1.93423 0.00000 0.00076 0.00037 0.00112 1.93535 A8 1.93079 0.00027 -0.00053 0.00047 -0.00006 1.93073 A9 1.83703 -0.00016 -0.00012 -0.00206 -0.00217 1.83486 A10 1.90094 0.00002 0.00093 0.00059 0.00152 1.90247 A11 1.88666 0.00020 0.00035 0.00138 0.00173 1.88839 A12 1.97350 -0.00034 -0.00140 -0.00078 -0.00218 1.97132 A13 1.90536 0.00002 0.00122 0.00030 0.00153 1.90689 A14 1.95854 0.00032 0.00014 -0.00051 -0.00037 1.95817 A15 1.97608 -0.00081 -0.00100 -0.00237 -0.00336 1.97272 A16 1.93349 -0.00002 0.00179 -0.00002 0.00177 1.93526 A17 1.86234 0.00035 -0.00002 0.00269 0.00268 1.86502 A18 1.82499 0.00013 -0.00224 0.00005 -0.00219 1.82279 A19 2.05959 0.00024 -0.00007 0.00068 0.00060 2.06019 A20 2.12430 -0.00026 0.00025 -0.00080 -0.00055 2.12374 A21 2.07976 0.00001 -0.00019 -0.00002 -0.00021 2.07956 A22 1.94091 0.00000 -0.00039 0.00047 0.00008 1.94099 A23 1.94609 0.00004 0.00002 0.00027 0.00029 1.94638 A24 1.94736 -0.00016 -0.00082 -0.00013 -0.00096 1.94640 A25 1.86685 0.00002 0.00053 -0.00025 0.00029 1.86713 A26 1.86235 0.00009 0.00044 0.00002 0.00045 1.86280 A27 1.89638 0.00001 0.00031 -0.00041 -0.00010 1.89628 A28 1.92438 -0.00153 -0.00274 -0.00267 -0.00542 1.91897 A29 1.77730 0.00015 -0.00190 -0.00136 -0.00326 1.77404 A30 1.89660 -0.00070 -0.00376 0.00102 -0.00274 1.89385 A31 1.75700 0.00020 -0.00501 0.00254 -0.00247 1.75453 D1 -1.09059 0.00002 0.00013 0.00046 0.00059 -1.09000 D2 1.01974 0.00023 0.00146 0.00176 0.00322 1.02297 D3 -3.12614 -0.00013 -0.00059 -0.00019 -0.00078 -3.12692 D4 3.09823 -0.00003 -0.00004 0.00006 0.00003 3.09826 D5 -1.07461 0.00018 0.00129 0.00137 0.00266 -1.07196 D6 1.06269 -0.00018 -0.00077 -0.00059 -0.00135 1.06134 D7 1.01243 -0.00003 -0.00011 -0.00003 -0.00014 1.01229 D8 3.12277 0.00018 0.00121 0.00127 0.00249 3.12526 D9 -1.02311 -0.00018 -0.00084 -0.00068 -0.00152 -1.02463 D10 1.05179 -0.00014 -0.00677 -0.00820 -0.01497 1.03683 D11 -1.09864 -0.00036 -0.01004 -0.00803 -0.01808 -1.11672 D12 3.12355 -0.00019 -0.00658 -0.00610 -0.01268 3.11087 D13 -3.10140 0.00005 -0.00555 -0.00705 -0.01261 -3.11401 D14 1.03134 -0.00017 -0.00883 -0.00689 -0.01572 1.01563 D15 -1.02965 0.00000 -0.00536 -0.00496 -0.01032 -1.03997 D16 -1.00366 0.00009 -0.00537 -0.00540 -0.01077 -1.01443 D17 3.12909 -0.00012 -0.00864 -0.00524 -0.01388 3.11521 D18 1.06810 0.00004 -0.00517 -0.00331 -0.00848 1.05962 D19 2.68911 -0.00009 -0.00219 -0.00042 -0.00261 2.68650 D20 0.62134 -0.00011 -0.00317 -0.00045 -0.00362 0.61772 D21 -1.48454 -0.00006 -0.00370 -0.00165 -0.00535 -1.48989 D22 -0.52197 0.00038 -0.00486 0.01179 0.00694 -0.51503 D23 2.83261 0.00042 -0.00478 0.01258 0.00780 2.84041 D24 -2.65651 0.00014 -0.00785 0.01179 0.00394 -2.65257 D25 0.69807 0.00017 -0.00777 0.01257 0.00480 0.70287 D26 1.62659 -0.00034 -0.00744 0.00863 0.00119 1.62777 D27 -1.30203 -0.00030 -0.00736 0.00942 0.00205 -1.29997 D28 -1.39875 0.00020 0.00156 0.00062 0.00218 -1.39657 D29 0.69771 -0.00002 0.00249 0.00138 0.00387 0.70158 D30 2.74728 0.00018 0.00345 0.00259 0.00604 2.75332 D31 1.54564 -0.00004 0.00321 -0.00607 -0.00286 1.54278 D32 -0.53633 -0.00009 0.00279 -0.00626 -0.00347 -0.53981 D33 -2.66042 -0.00002 0.00296 -0.00583 -0.00287 -2.66329 D34 -1.38058 -0.00003 0.00327 -0.00536 -0.00208 -1.38267 D35 2.82063 -0.00008 0.00285 -0.00554 -0.00269 2.81794 D36 0.69655 -0.00001 0.00302 -0.00511 -0.00209 0.69445 D37 1.54922 0.00015 0.00125 0.01013 0.01138 1.56060 D38 -2.31035 -0.00035 -0.08261 0.00947 -0.07314 -2.38349 Item Value Threshold Converged? Maximum Force 0.001685 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.067737 0.001800 NO RMS Displacement 0.015023 0.001200 NO Predicted change in Energy=-3.867518D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.566848 2.735898 0.007067 2 6 0 0.371950 2.318822 -0.353812 3 1 0 0.329750 2.270115 -1.442737 4 1 0 1.185925 2.982210 -0.070058 5 6 0 0.608274 0.935618 0.228810 6 1 0 0.695789 0.981041 1.317895 7 6 0 -0.542411 -0.010723 -0.141165 8 1 0 -0.615646 -0.081326 -1.232080 9 6 0 -1.834483 0.419985 0.449105 10 1 0 -1.810495 0.961892 1.386668 11 6 0 -3.129738 -0.093279 -0.054845 12 1 0 -3.415964 -1.020042 0.457773 13 1 0 -3.082754 -0.320325 -1.120928 14 1 0 -3.936324 0.621112 0.114379 15 8 0 1.856967 0.520251 -0.298763 16 8 0 2.465128 -0.416390 0.576928 17 1 0 2.111069 -1.254104 0.243651 18 8 0 -0.350827 -1.351553 0.352636 19 8 0 0.550708 -2.038999 -0.531332 20 1 0 0.108961 -2.889140 -0.606262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088819 0.000000 3 H 1.767137 1.090830 0.000000 4 H 1.771675 1.087730 1.767587 0.000000 5 C 2.161270 1.519391 2.156972 2.147450 0.000000 6 H 2.528249 2.165441 3.068678 2.484215 1.093539 7 C 2.750727 2.511585 2.767125 3.456856 1.535096 8 H 3.078087 2.739965 2.543114 3.739145 2.160175 9 C 2.676891 3.019702 3.418472 3.994670 2.506285 10 H 2.568473 3.103804 3.781221 3.896443 2.681747 11 C 3.817915 4.262561 4.413608 5.299416 3.887393 12 H 4.735788 5.114194 5.335490 6.121602 4.480125 13 H 4.116146 4.414584 4.296409 5.498427 4.125879 14 H 3.979598 4.654315 4.831481 5.643247 4.556904 15 O 3.298105 2.333059 2.589033 2.562000 1.417779 16 O 4.410730 3.567780 3.981984 3.688555 2.323149 17 H 4.811167 4.018370 4.293847 4.347489 2.655842 18 O 4.107717 3.806984 4.099150 4.617552 2.483216 19 O 4.933401 4.365097 4.409983 5.082206 3.070745 20 H 5.698592 5.220706 5.231286 5.993340 3.946573 6 7 8 9 10 6 H 0.000000 7 C 2.155363 0.000000 8 H 3.057917 1.095648 0.000000 9 C 2.733470 1.484378 2.136178 0.000000 10 H 2.507301 2.210948 3.061667 1.083172 0.000000 11 C 4.203955 2.590083 2.776091 1.481584 2.220753 12 H 4.653027 3.103991 3.402730 2.138887 2.714487 13 H 4.681753 2.740280 2.481149 2.138047 3.090431 14 H 4.799424 3.461671 3.651476 2.137810 2.500799 15 O 2.043096 2.462475 2.710496 3.767779 4.060295 16 O 2.373269 3.118576 3.588307 4.382067 4.564679 17 H 2.855327 2.955509 3.314840 4.290940 4.647127 18 O 2.732787 1.441654 2.048152 2.312766 2.924359 19 O 3.544196 2.336887 2.384096 3.563284 4.273096 20 H 4.361771 2.987622 2.966568 3.980086 4.741996 11 12 13 14 15 11 C 0.000000 12 H 1.097084 0.000000 13 H 1.091005 1.758673 0.000000 14 H 1.090675 1.755586 1.772250 0.000000 15 O 5.030222 5.545147 5.077733 5.808879 0.000000 16 O 5.639687 5.913192 5.802667 6.501458 1.419152 17 H 5.376121 5.536130 5.450672 6.332781 1.872730 18 O 3.077603 3.084804 3.270817 4.099263 2.966872 19 O 4.190292 4.213204 4.062452 5.256100 2.882735 20 H 4.313940 4.129261 4.129254 5.404214 3.843700 16 17 18 19 20 16 O 0.000000 17 H 0.968606 0.000000 18 O 2.975642 2.466234 0.000000 19 O 2.743375 1.910860 1.437618 0.000000 20 H 3.614686 2.721053 1.869509 0.960987 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.539298 2.739928 -0.003451 2 6 0 -0.393907 2.313717 0.361240 3 1 0 -0.347302 2.266608 1.450055 4 1 0 -1.215601 2.968492 0.079734 5 6 0 -0.618244 0.927559 -0.219096 6 1 0 -0.710129 0.970923 -1.307904 7 6 0 0.543327 -0.006639 0.147709 8 1 0 0.621196 -0.075325 1.238426 9 6 0 1.828823 0.436550 -0.447657 10 1 0 1.795957 0.977179 -1.385688 11 6 0 3.131033 -0.062980 0.052152 12 1 0 3.424826 -0.987334 -0.460534 13 1 0 3.090192 -0.289350 1.118633 14 1 0 3.929699 0.659392 -0.120717 15 8 0 -1.860744 0.500084 0.313403 16 8 0 -2.462491 -0.443628 -0.559121 17 1 0 -2.098736 -1.277342 -0.226254 18 8 0 0.363617 -1.349875 -0.344009 19 8 0 -0.527699 -2.045503 0.543912 20 1 0 -0.077063 -2.891029 0.618130 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0854864 1.2605590 0.8584950 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 506.8580631413 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 = 506.8468778122 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.89D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p068.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000331 0.000509 -0.000227 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.835476688 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -0.000046459 0.000037685 0.000002160 2 6 -0.000064465 -0.000017160 -0.000010481 3 1 0.000005942 -0.000007790 0.000027261 4 1 -0.000003386 -0.000019392 0.000014891 5 6 -0.000160427 0.000053376 0.000155180 6 1 0.000004319 -0.000029565 -0.000113626 7 6 -0.000123234 0.000173093 -0.000119654 8 1 0.000052504 0.000015620 0.000046158 9 6 0.000127183 -0.000042204 0.000085966 10 1 -0.000050937 0.000166607 -0.000131215 11 6 -0.000009680 -0.000074146 0.000110199 12 1 0.000059844 -0.000021452 -0.000053607 13 1 -0.000001512 0.000028900 -0.000035240 14 1 0.000030281 -0.000006661 0.000022776 15 8 -0.000113343 0.000280986 -0.000451354 16 8 0.000396435 -0.000350677 0.000430555 17 1 -0.000048718 -0.000059347 0.000033290 18 8 -0.000048095 -0.000210314 0.000076058 19 8 0.000008977 0.000058352 -0.000170999 20 1 -0.000015228 0.000024089 0.000081683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451354 RMS 0.000135546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000706201 RMS 0.000100274 Search for a local minimum. Step number 7 out of a maximum of 98 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 3 2 4 5 6 7 DE= -4.71D-05 DEPred=-3.87D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 8.69D-02 DXNew= 4.2414D-01 2.6077D-01 Trust test= 1.22D+00 RLast= 8.69D-02 DXMaxT set to 2.61D-01 ITU= 1 0 0 0 -1 1 0 Eigenvalues --- 0.00231 0.00340 0.00377 0.00647 0.00881 Eigenvalues --- 0.00942 0.01075 0.01236 0.02832 0.04548 Eigenvalues --- 0.04726 0.04974 0.05596 0.05692 0.06077 Eigenvalues --- 0.07153 0.07291 0.07453 0.08582 0.15091 Eigenvalues --- 0.15670 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16018 0.16093 0.16927 0.17556 0.18789 Eigenvalues --- 0.19874 0.21638 0.22220 0.24194 0.27891 Eigenvalues --- 0.28769 0.29800 0.32606 0.33312 0.33331 Eigenvalues --- 0.33812 0.33895 0.33995 0.34070 0.34192 Eigenvalues --- 0.34319 0.34619 0.34950 0.36041 0.37461 Eigenvalues --- 0.38763 0.41922 0.51298 0.53556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.63372199D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97677 -0.08948 0.06525 0.04746 Iteration 1 RMS(Cart)= 0.00779075 RMS(Int)= 0.00010108 Iteration 2 RMS(Cart)= 0.00011035 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05757 0.00006 -0.00009 0.00050 0.00041 2.05798 R2 2.06137 -0.00003 -0.00016 0.00031 0.00014 2.06151 R3 2.05551 -0.00001 -0.00015 0.00035 0.00020 2.05571 R4 2.87123 -0.00001 -0.00036 0.00032 -0.00005 2.87119 R5 2.06649 -0.00011 -0.00025 0.00017 -0.00008 2.06640 R6 2.90091 -0.00007 -0.00081 0.00085 0.00004 2.90095 R7 2.67921 0.00024 0.00004 0.00088 0.00093 2.68014 R8 2.07047 -0.00005 -0.00029 0.00041 0.00012 2.07059 R9 2.80507 -0.00012 -0.00045 0.00004 -0.00042 2.80465 R10 2.72433 0.00010 0.00012 0.00059 0.00072 2.72505 R11 2.04690 -0.00003 -0.00013 0.00024 0.00011 2.04701 R12 2.79979 -0.00006 -0.00033 0.00039 0.00005 2.79984 R13 2.07319 -0.00002 -0.00019 0.00036 0.00018 2.07336 R14 2.06170 0.00003 -0.00016 0.00052 0.00036 2.06206 R15 2.06108 -0.00002 -0.00014 0.00030 0.00016 2.06123 R16 2.68181 0.00071 0.00072 0.00173 0.00245 2.68425 R17 1.83040 0.00006 -0.00004 0.00060 0.00056 1.83096 R18 2.71670 0.00001 0.00120 -0.00088 0.00032 2.71703 R19 1.81600 -0.00002 -0.00018 0.00061 0.00043 1.81643 A1 1.89084 -0.00001 0.00010 0.00000 0.00010 1.89094 A2 1.90195 0.00000 0.00011 -0.00008 0.00003 1.90199 A3 1.93450 0.00004 -0.00010 0.00020 0.00009 1.93459 A4 1.89293 0.00002 0.00013 -0.00005 0.00008 1.89302 A5 1.92640 -0.00001 -0.00002 0.00011 0.00009 1.92649 A6 1.91643 -0.00004 -0.00020 -0.00019 -0.00039 1.91604 A7 1.93535 0.00001 0.00020 -0.00038 -0.00019 1.93516 A8 1.93073 -0.00013 -0.00017 -0.00056 -0.00073 1.93000 A9 1.83486 0.00011 0.00000 0.00031 0.00031 1.83518 A10 1.90247 0.00005 0.00025 -0.00006 0.00019 1.90266 A11 1.88839 -0.00006 0.00008 -0.00020 -0.00012 1.88827 A12 1.97132 0.00002 -0.00036 0.00090 0.00053 1.97185 A13 1.90689 0.00004 0.00035 0.00030 0.00065 1.90754 A14 1.95817 -0.00007 0.00003 -0.00065 -0.00062 1.95755 A15 1.97272 0.00003 -0.00021 0.00017 -0.00004 1.97269 A16 1.93526 0.00003 0.00049 -0.00019 0.00031 1.93557 A17 1.86502 -0.00006 -0.00005 0.00003 -0.00002 1.86500 A18 1.82279 0.00004 -0.00065 0.00036 -0.00029 1.82250 A19 2.06019 0.00011 -0.00004 0.00082 0.00079 2.06097 A20 2.12374 -0.00013 0.00009 -0.00075 -0.00066 2.12308 A21 2.07956 0.00002 -0.00005 0.00015 0.00010 2.07965 A22 1.94099 -0.00002 -0.00012 0.00010 -0.00002 1.94097 A23 1.94638 -0.00001 0.00000 -0.00006 -0.00006 1.94633 A24 1.94640 -0.00002 -0.00023 0.00002 -0.00021 1.94619 A25 1.86713 0.00000 0.00015 -0.00026 -0.00011 1.86702 A26 1.86280 0.00004 0.00012 0.00033 0.00045 1.86325 A27 1.89628 0.00001 0.00010 -0.00012 -0.00003 1.89625 A28 1.91897 0.00002 -0.00073 0.00031 -0.00042 1.91855 A29 1.77404 0.00005 -0.00057 -0.00014 -0.00071 1.77333 A30 1.89385 -0.00023 -0.00108 0.00008 -0.00101 1.89285 A31 1.75453 -0.00012 -0.00150 0.00030 -0.00120 1.75333 D1 -1.09000 0.00000 0.00002 -0.00106 -0.00105 -1.09105 D2 1.02297 -0.00002 0.00035 -0.00177 -0.00142 1.02155 D3 -3.12692 0.00001 -0.00018 -0.00082 -0.00099 -3.12791 D4 3.09826 0.00000 -0.00002 -0.00127 -0.00129 3.09697 D5 -1.07196 -0.00003 0.00031 -0.00198 -0.00167 -1.07363 D6 1.06134 0.00000 -0.00022 -0.00102 -0.00124 1.06010 D7 1.01229 0.00000 -0.00004 -0.00116 -0.00120 1.01109 D8 3.12526 -0.00002 0.00029 -0.00187 -0.00158 3.12368 D9 -1.02463 0.00001 -0.00024 -0.00091 -0.00115 -1.02578 D10 1.03683 0.00003 -0.00150 -0.00154 -0.00304 1.03378 D11 -1.11672 0.00002 -0.00241 -0.00107 -0.00348 -1.12020 D12 3.11087 0.00000 -0.00145 -0.00120 -0.00265 3.10822 D13 -3.11401 0.00000 -0.00120 -0.00242 -0.00362 -3.11763 D14 1.01563 -0.00002 -0.00211 -0.00195 -0.00405 1.01158 D15 -1.03997 -0.00004 -0.00115 -0.00207 -0.00323 -1.04319 D16 -1.01443 -0.00004 -0.00116 -0.00213 -0.00329 -1.01772 D17 3.11521 -0.00005 -0.00207 -0.00166 -0.00373 3.11148 D18 1.05962 -0.00007 -0.00111 -0.00179 -0.00290 1.05672 D19 2.68650 -0.00005 -0.00058 -0.00641 -0.00699 2.67951 D20 0.61772 -0.00009 -0.00085 -0.00603 -0.00688 0.61084 D21 -1.48989 -0.00012 -0.00099 -0.00638 -0.00737 -1.49727 D22 -0.51503 0.00007 -0.00160 0.01282 0.01122 -0.50381 D23 2.84041 0.00007 -0.00161 0.01163 0.01002 2.85043 D24 -2.65257 0.00006 -0.00244 0.01303 0.01060 -2.64197 D25 0.70287 0.00005 -0.00244 0.01184 0.00939 0.71226 D26 1.62777 0.00009 -0.00226 0.01290 0.01064 1.63841 D27 -1.29997 0.00009 -0.00226 0.01170 0.00943 -1.29054 D28 -1.39657 -0.00008 0.00031 -0.00820 -0.00788 -1.40446 D29 0.70158 -0.00006 0.00059 -0.00771 -0.00711 0.69447 D30 2.75332 -0.00004 0.00083 -0.00773 -0.00691 2.74641 D31 1.54278 -0.00005 0.00103 -0.00640 -0.00536 1.53741 D32 -0.53981 -0.00003 0.00092 -0.00610 -0.00518 -0.54498 D33 -2.66329 -0.00002 0.00096 -0.00591 -0.00495 -2.66824 D34 -1.38267 -0.00006 0.00103 -0.00769 -0.00666 -1.38933 D35 2.81794 -0.00005 0.00091 -0.00739 -0.00648 2.81146 D36 0.69445 -0.00004 0.00095 -0.00720 -0.00625 0.68820 D37 1.56060 -0.00010 0.00013 -0.00246 -0.00233 1.55826 D38 -2.38349 -0.00008 -0.02263 -0.01065 -0.03329 -2.41678 Item Value Threshold Converged? Maximum Force 0.000706 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.034485 0.001800 NO RMS Displacement 0.007773 0.001200 NO Predicted change in Energy=-8.704304D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.565018 2.737304 0.004848 2 6 0 0.374763 2.319848 -0.353682 3 1 0 0.336181 2.272832 -1.442891 4 1 0 1.188530 2.982000 -0.066064 5 6 0 0.608197 0.935668 0.227724 6 1 0 0.693347 0.979833 1.317003 7 6 0 -0.543552 -0.007913 -0.146063 8 1 0 -0.617237 -0.074712 -1.237250 9 6 0 -1.834494 0.422381 0.446422 10 1 0 -1.809474 0.969806 1.380812 11 6 0 -3.129727 -0.096916 -0.051446 12 1 0 -3.409213 -1.025095 0.462528 13 1 0 -3.086591 -0.323913 -1.117897 14 1 0 -3.938667 0.614076 0.121351 15 8 0 1.857991 0.519006 -0.297533 16 8 0 2.467091 -0.413272 0.584238 17 1 0 2.111904 -1.252809 0.255931 18 8 0 -0.353779 -1.351057 0.343231 19 8 0 0.539102 -2.038726 -0.549580 20 1 0 0.109675 -2.897277 -0.598751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089037 0.000000 3 H 1.767439 1.090906 0.000000 4 H 1.771958 1.087835 1.767787 0.000000 5 C 2.161481 1.519368 2.157071 2.147224 0.000000 6 H 2.528623 2.165253 3.068620 2.483294 1.093494 7 C 2.749445 2.510951 2.767217 3.456311 1.535118 8 H 3.074568 2.738371 2.542097 3.738444 2.160719 9 C 2.676831 3.020159 3.421331 3.994116 2.505600 10 H 2.562420 3.098705 3.778228 3.889782 2.678789 11 C 3.822787 4.267733 4.423160 5.303516 3.887961 12 H 4.738624 5.115986 5.341809 6.121720 4.476528 13 H 4.121885 4.422044 4.308605 5.505640 4.129007 14 H 3.987879 4.662724 4.844858 5.650693 4.559463 15 O 3.298977 2.333698 2.589142 2.562829 1.418269 16 O 4.410839 3.567558 3.983112 3.685848 2.324269 17 H 4.811440 4.019100 4.297596 4.346252 2.655440 18 O 4.107776 3.806836 4.098640 4.617534 2.483516 19 O 4.933248 4.366068 4.407802 5.085591 3.075060 20 H 5.706842 5.229601 5.243463 6.001131 3.952601 6 7 8 9 10 6 H 0.000000 7 C 2.155486 0.000000 8 H 3.058416 1.095711 0.000000 9 C 2.731052 1.484157 2.136251 0.000000 10 H 2.503654 2.211298 3.060506 1.083229 0.000000 11 C 4.200945 2.589435 2.778350 1.481611 2.220884 12 H 4.645521 3.101138 3.404057 2.138968 2.716991 13 H 4.681498 2.740688 2.484765 2.138176 3.090030 14 H 4.797803 3.461963 3.654055 2.137747 2.499249 15 O 2.043400 2.463329 2.713360 3.767923 4.058369 16 O 2.371467 3.124360 3.597989 4.384170 4.564695 17 H 2.850064 2.960204 3.326517 4.291457 4.645705 18 O 2.734548 1.442033 2.048509 2.312628 2.929509 19 O 3.552411 2.336487 2.380622 3.561323 4.277089 20 H 4.363802 2.996675 2.983782 3.986516 4.749330 11 12 13 14 15 11 C 0.000000 12 H 1.097177 0.000000 13 H 1.091194 1.758830 0.000000 14 H 1.090758 1.756019 1.772453 0.000000 15 O 5.031624 5.541243 5.082558 5.812550 0.000000 16 O 5.641680 5.909323 5.809358 6.504110 1.420446 17 H 5.376361 5.529671 5.456611 6.333464 1.873533 18 O 3.071568 3.075087 3.264688 4.094191 2.966418 19 O 4.180797 4.200119 4.050830 5.247658 2.888770 20 H 4.316861 4.124797 4.136162 5.407145 3.849458 16 17 18 19 20 16 O 0.000000 17 H 0.968900 0.000000 18 O 2.982421 2.469183 0.000000 19 O 2.764921 1.933965 1.437789 0.000000 20 H 3.623142 2.728310 1.868935 0.961215 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.523903 2.743296 0.005222 2 6 0 -0.408086 2.311234 0.366775 3 1 0 -0.364182 2.262413 1.455704 4 1 0 -1.232745 2.961932 0.084083 5 6 0 -0.623551 0.925034 -0.216749 6 1 0 -0.713975 0.970318 -1.305557 7 6 0 0.543567 -0.002262 0.150052 8 1 0 0.622870 -0.070351 1.240766 9 6 0 1.825492 0.448329 -0.446907 10 1 0 1.788427 0.997365 -1.379951 11 6 0 3.130348 -0.052884 0.044322 12 1 0 3.421304 -0.975712 -0.472911 13 1 0 3.095101 -0.282822 1.110432 14 1 0 3.927972 0.670344 -0.130289 15 8 0 -1.864819 0.488827 0.312840 16 8 0 -2.463849 -0.450409 -0.568446 17 1 0 -2.094925 -1.285329 -0.243528 18 8 0 0.371544 -1.346988 -0.341454 19 8 0 -0.507292 -2.049708 0.553570 20 1 0 -0.065045 -2.901934 0.598998 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0823202 1.2591804 0.8582335 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 506.6217800688 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 = 506.6105929173 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.88D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p068.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000578 -0.000236 -0.002525 Ang= -0.30 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.835472769 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 0.000078558 -0.000014890 -0.000058127 2 6 -0.000034572 0.000131761 0.000027716 3 1 0.000001857 -0.000008610 0.000085665 4 1 -0.000072237 -0.000023632 -0.000025905 5 6 -0.000087160 0.000042047 -0.000001482 6 1 0.000035306 -0.000047861 -0.000142921 7 6 0.000032013 -0.000154535 0.000152429 8 1 0.000076540 -0.000055295 0.000100370 9 6 -0.000062683 0.000057050 0.000088698 10 1 -0.000037772 0.000111335 -0.000166860 11 6 -0.000081184 -0.000041014 0.000064788 12 1 0.000068646 0.000043006 -0.000100824 13 1 0.000006521 0.000026637 0.000071667 14 1 0.000073783 -0.000073573 0.000010829 15 8 -0.000030740 -0.000169945 0.000125849 16 8 -0.000407784 -0.000431605 -0.000250779 17 1 -0.000027242 0.000181180 -0.000065920 18 8 -0.000140962 0.000157050 0.000020859 19 8 0.000645852 0.000031435 -0.000017647 20 1 -0.000036740 0.000239457 0.000081597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645852 RMS 0.000145715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001068092 RMS 0.000310418 Search for a local minimum. Step number 8 out of a maximum of 98 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 3 2 4 5 6 7 8 DE= 3.92D-06 DEPred=-8.70D-06 R=-4.50D-01 Trust test=-4.50D-01 RLast= 4.89D-02 DXMaxT set to 1.30D-01 ITU= -1 1 0 0 0 -1 1 0 Eigenvalues --- 0.00162 0.00258 0.00372 0.00440 0.00880 Eigenvalues --- 0.00945 0.01119 0.02240 0.04016 0.04552 Eigenvalues --- 0.04788 0.04970 0.05596 0.05688 0.05921 Eigenvalues --- 0.07150 0.07286 0.07764 0.08799 0.15345 Eigenvalues --- 0.15649 0.15971 0.16000 0.16000 0.16000 Eigenvalues --- 0.16029 0.16098 0.17090 0.18350 0.18899 Eigenvalues --- 0.20118 0.21569 0.22871 0.26174 0.26946 Eigenvalues --- 0.29600 0.30530 0.32077 0.33317 0.33442 Eigenvalues --- 0.33859 0.33987 0.34045 0.34070 0.34297 Eigenvalues --- 0.34347 0.34869 0.35916 0.36414 0.39180 Eigenvalues --- 0.40553 0.48228 0.51994 0.57161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.47778541D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33305 1.11015 -0.38276 -0.04472 -0.01571 Iteration 1 RMS(Cart)= 0.00960612 RMS(Int)= 0.00003704 Iteration 2 RMS(Cart)= 0.00005837 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05798 -0.00009 0.00009 0.00045 0.00054 2.05852 R2 2.06151 -0.00009 0.00027 0.00011 0.00038 2.06189 R3 2.05571 -0.00007 0.00022 0.00019 0.00041 2.05612 R4 2.87119 0.00007 -0.00023 0.00025 0.00002 2.87121 R5 2.06640 -0.00014 0.00045 -0.00018 0.00027 2.06668 R6 2.90095 -0.00069 -0.00014 0.00018 0.00004 2.90099 R7 2.68014 -0.00022 -0.00020 0.00087 0.00067 2.68081 R8 2.07059 -0.00010 0.00032 0.00022 0.00054 2.07113 R9 2.80465 0.00005 -0.00002 -0.00020 -0.00022 2.80443 R10 2.72505 -0.00031 0.00029 0.00025 0.00054 2.72559 R11 2.04701 -0.00009 0.00022 0.00004 0.00026 2.04727 R12 2.79984 -0.00006 0.00020 0.00013 0.00033 2.80017 R13 2.07336 -0.00010 0.00026 0.00016 0.00042 2.07378 R14 2.06206 -0.00008 0.00022 0.00042 0.00064 2.06270 R15 2.06123 -0.00010 0.00023 0.00009 0.00032 2.06155 R16 2.68425 -0.00022 -0.00027 0.00191 0.00165 2.68590 R17 1.83096 -0.00012 0.00026 0.00042 0.00068 1.83164 R18 2.71703 0.00021 0.00035 -0.00157 -0.00122 2.71580 R19 1.81643 -0.00020 0.00046 0.00029 0.00075 1.81719 A1 1.89094 -0.00001 0.00013 -0.00004 0.00009 1.89103 A2 1.90199 -0.00003 0.00012 -0.00011 0.00001 1.90200 A3 1.93459 0.00004 -0.00042 0.00041 -0.00001 1.93458 A4 1.89302 0.00000 0.00004 -0.00001 0.00002 1.89304 A5 1.92649 -0.00003 0.00027 -0.00006 0.00021 1.92670 A6 1.91604 0.00003 -0.00012 -0.00019 -0.00032 1.91572 A7 1.93516 -0.00020 0.00050 -0.00014 0.00036 1.93552 A8 1.93000 0.00073 0.00050 -0.00009 0.00041 1.93041 A9 1.83518 0.00033 -0.00119 0.00149 0.00030 1.83547 A10 1.90266 -0.00009 0.00044 -0.00052 -0.00008 1.90258 A11 1.88827 0.00027 0.00083 -0.00031 0.00053 1.88880 A12 1.97185 -0.00104 -0.00111 -0.00037 -0.00149 1.97036 A13 1.90754 -0.00003 0.00012 0.00016 0.00028 1.90782 A14 1.95755 0.00062 0.00018 -0.00016 0.00001 1.95757 A15 1.97269 -0.00107 -0.00130 -0.00099 -0.00229 1.97040 A16 1.93557 -0.00018 0.00032 0.00013 0.00045 1.93602 A17 1.86500 0.00024 0.00125 -0.00041 0.00085 1.86584 A18 1.82250 0.00041 -0.00053 0.00128 0.00074 1.82325 A19 2.06097 0.00009 -0.00025 0.00134 0.00110 2.06207 A20 2.12308 -0.00011 0.00016 -0.00125 -0.00109 2.12199 A21 2.07965 0.00003 -0.00013 0.00034 0.00021 2.07987 A22 1.94097 0.00000 0.00010 0.00001 0.00011 1.94109 A23 1.94633 -0.00003 0.00017 -0.00024 -0.00007 1.94626 A24 1.94619 0.00001 -0.00018 0.00007 -0.00011 1.94608 A25 1.86702 -0.00002 0.00013 -0.00041 -0.00028 1.86674 A26 1.86325 0.00002 -0.00015 0.00064 0.00048 1.86373 A27 1.89625 0.00002 -0.00007 -0.00005 -0.00012 1.89613 A28 1.91855 -0.00034 -0.00182 0.00041 -0.00141 1.91714 A29 1.77333 -0.00027 -0.00089 -0.00051 -0.00140 1.77193 A30 1.89285 -0.00043 -0.00006 -0.00061 -0.00067 1.89217 A31 1.75333 -0.00028 0.00027 -0.00043 -0.00016 1.75317 D1 -1.09105 0.00004 0.00092 -0.00199 -0.00107 -1.09212 D2 1.02155 0.00028 0.00214 -0.00280 -0.00066 1.02089 D3 -3.12791 -0.00036 0.00035 -0.00239 -0.00204 -3.12995 D4 3.09697 0.00005 0.00085 -0.00217 -0.00131 3.09565 D5 -1.07363 0.00029 0.00208 -0.00298 -0.00090 -1.07453 D6 1.06010 -0.00035 0.00029 -0.00257 -0.00228 1.05782 D7 1.01109 0.00006 0.00072 -0.00199 -0.00127 1.00982 D8 3.12368 0.00029 0.00195 -0.00281 -0.00086 3.12282 D9 -1.02578 -0.00034 0.00015 -0.00239 -0.00224 -1.02802 D10 1.03378 0.00029 -0.00319 0.00647 0.00327 1.03706 D11 -1.12020 0.00012 -0.00381 0.00630 0.00249 -1.11771 D12 3.10822 -0.00011 -0.00236 0.00544 0.00308 3.11130 D13 -3.11763 0.00044 -0.00195 0.00589 0.00393 -3.11370 D14 1.01158 0.00027 -0.00257 0.00571 0.00314 1.01472 D15 -1.04319 0.00004 -0.00111 0.00486 0.00374 -1.03945 D16 -1.01772 0.00004 -0.00131 0.00489 0.00358 -1.01414 D17 3.11148 -0.00013 -0.00193 0.00472 0.00279 3.11428 D18 1.05672 -0.00035 -0.00047 0.00387 0.00339 1.06011 D19 2.67951 0.00039 0.00385 0.00058 0.00442 2.68394 D20 0.61084 0.00032 0.00348 0.00012 0.00359 0.61444 D21 -1.49727 0.00092 0.00305 0.00122 0.00428 -1.49299 D22 -0.50381 0.00038 -0.00369 0.02078 0.01709 -0.48671 D23 2.85043 0.00037 -0.00254 0.01841 0.01588 2.86630 D24 -2.64197 0.00011 -0.00420 0.02059 0.01639 -2.62557 D25 0.71226 0.00011 -0.00305 0.01823 0.01517 0.72744 D26 1.63841 -0.00031 -0.00552 0.02032 0.01480 1.65321 D27 -1.29054 -0.00031 -0.00437 0.01795 0.01358 -1.27696 D28 -1.40446 0.00077 0.00574 -0.00078 0.00495 -1.39950 D29 0.69447 0.00025 0.00595 -0.00145 0.00450 0.69897 D30 2.74641 0.00034 0.00662 -0.00087 0.00575 2.75216 D31 1.53741 -0.00006 0.00187 -0.01013 -0.00826 1.52915 D32 -0.54498 -0.00002 0.00153 -0.00947 -0.00793 -0.55292 D33 -2.66824 -0.00002 0.00163 -0.00928 -0.00765 -2.67589 D34 -1.38933 -0.00007 0.00305 -0.01264 -0.00959 -1.39892 D35 2.81146 -0.00003 0.00271 -0.01197 -0.00926 2.80220 D36 0.68820 -0.00004 0.00280 -0.01178 -0.00898 0.67922 D37 1.55826 0.00001 0.00647 -0.00776 -0.00128 1.55698 D38 -2.41678 0.00006 0.00250 -0.01229 -0.00979 -2.42657 Item Value Threshold Converged? Maximum Force 0.001068 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.037058 0.001800 NO RMS Displacement 0.009603 0.001200 NO Predicted change in Energy=-1.957113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.561377 2.740821 0.008536 2 6 0 0.378437 2.322482 -0.349741 3 1 0 0.341824 2.279044 -1.439367 4 1 0 1.193224 2.982089 -0.058365 5 6 0 0.608151 0.936104 0.227929 6 1 0 0.692677 0.976609 1.317544 7 6 0 -0.545016 -0.004306 -0.149537 8 1 0 -0.615861 -0.070876 -1.241213 9 6 0 -1.836278 0.428673 0.439994 10 1 0 -1.812561 0.989416 1.366651 11 6 0 -3.129898 -0.102972 -0.049485 12 1 0 -3.400586 -1.030396 0.470989 13 1 0 -3.089380 -0.336117 -1.115057 14 1 0 -3.943234 0.603519 0.122194 15 8 0 1.856989 0.516941 -0.298565 16 8 0 2.459445 -0.424221 0.579729 17 1 0 2.098808 -1.259475 0.245424 18 8 0 -0.357293 -1.347500 0.341254 19 8 0 0.542104 -2.033245 -0.545435 20 1 0 0.118859 -2.895526 -0.590549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089322 0.000000 3 H 1.767890 1.091106 0.000000 4 H 1.772374 1.088053 1.768141 0.000000 5 C 2.161697 1.519380 2.157382 2.147168 0.000000 6 H 2.529544 2.165631 3.069201 2.483067 1.093639 7 C 2.749723 2.511332 2.768364 3.456638 1.535137 8 H 3.077415 2.740714 2.545300 3.740657 2.161156 9 C 2.675361 3.019132 3.420527 3.993267 2.505533 10 H 2.545065 3.086023 3.765402 3.877648 2.675702 11 C 3.832470 4.275675 4.433806 5.311032 3.889685 12 H 4.743105 5.118242 5.348597 6.122364 4.471709 13 H 4.137729 4.436170 4.326362 5.519763 4.134476 14 H 4.002240 4.674868 4.858763 5.663337 4.564745 15 O 3.299765 2.334248 2.588854 2.564222 1.418622 16 O 4.412383 3.569158 3.983555 3.689638 2.324120 17 H 4.809893 4.017998 4.294954 4.347785 2.653851 18 O 4.106912 3.806250 4.100147 4.616183 2.481889 19 O 4.931152 4.363191 4.408522 5.080824 3.069118 20 H 5.708768 5.230007 5.248465 5.998653 3.948506 6 7 8 9 10 6 H 0.000000 7 C 2.155552 0.000000 8 H 3.058878 1.095997 0.000000 9 C 2.732388 1.484040 2.136686 0.000000 10 H 2.505752 2.212008 3.058965 1.083369 0.000000 11 C 4.200755 2.588698 2.782378 1.481785 2.221290 12 H 4.636758 3.097127 3.406906 2.139369 2.720969 13 H 4.684522 2.741553 2.490896 2.138539 3.089688 14 H 4.802054 3.462827 3.658565 2.137949 2.497469 15 O 2.044193 2.462425 2.710923 3.767424 4.057311 16 O 2.372376 3.120087 3.591405 4.381802 4.568112 17 H 2.850740 2.953175 3.315461 4.286327 4.649028 18 O 2.730763 1.442320 2.049592 2.313426 2.937758 19 O 3.542963 2.335628 2.382411 3.562136 4.282172 20 H 4.354712 2.999062 2.990288 3.991852 4.759600 11 12 13 14 15 11 C 0.000000 12 H 1.097397 0.000000 13 H 1.091532 1.759095 0.000000 14 H 1.090926 1.756646 1.772787 0.000000 15 O 5.031439 5.534308 5.085365 5.816108 0.000000 16 O 5.633814 5.892303 5.802544 6.500760 1.421316 17 H 5.363192 5.508783 5.442498 6.323938 1.873514 18 O 3.064125 3.062518 3.256998 4.088207 2.964550 19 O 4.177980 4.193283 4.048751 5.245618 2.879812 20 H 4.318047 4.122144 4.137449 5.408504 3.840740 16 17 18 19 20 16 O 0.000000 17 H 0.969261 0.000000 18 O 2.973773 2.459545 0.000000 19 O 2.744294 1.909844 1.437142 0.000000 20 H 3.599338 2.701057 1.868518 0.961613 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.521782 2.746199 0.000820 2 6 0 -0.410868 2.314155 0.361546 3 1 0 -0.369792 2.269053 1.450946 4 1 0 -1.235746 2.962984 0.074390 5 6 0 -0.623399 0.925883 -0.218148 6 1 0 -0.712342 0.967389 -1.307374 7 6 0 0.544021 0.000798 0.153330 8 1 0 0.619655 -0.066964 1.244612 9 6 0 1.827060 0.452814 -0.439855 10 1 0 1.792288 1.015025 -1.365272 11 6 0 3.129651 -0.061822 0.043978 12 1 0 3.411316 -0.984362 -0.479343 13 1 0 3.096148 -0.297635 1.109207 14 1 0 3.932505 0.656219 -0.129116 15 8 0 -1.864432 0.488396 0.311879 16 8 0 -2.456901 -0.459272 -0.566214 17 1 0 -2.083541 -1.290112 -0.234890 18 8 0 0.373188 -1.343886 -0.339545 19 8 0 -0.513468 -2.043804 0.548898 20 1 0 -0.078159 -2.900223 0.590757 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0855136 1.2615792 0.8589909 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 506.8872966551 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 = 506.8761088428 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.87D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p068.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000249 0.000426 0.000121 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.835486815 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 0.000271615 -0.000062047 -0.000137485 2 6 -0.000005816 0.000241401 0.000041462 3 1 -0.000002837 -0.000014587 0.000225632 4 1 -0.000185440 -0.000081029 -0.000087274 5 6 0.000010602 0.000005478 -0.000372160 6 1 0.000044849 -0.000059543 -0.000260625 7 6 0.000323837 -0.000076126 0.000477351 8 1 0.000079685 -0.000129035 0.000239361 9 6 -0.000269768 -0.000112137 0.000115363 10 1 -0.000012310 -0.000011484 -0.000268233 11 6 -0.000183079 0.000020944 0.000010116 12 1 0.000110209 0.000175470 -0.000175237 13 1 0.000024567 0.000043946 0.000251406 14 1 0.000176918 -0.000180178 -0.000011337 15 8 -0.000066844 -0.000287938 0.000745335 16 8 -0.000234963 0.000026266 -0.000559406 17 1 0.000124599 0.000305294 0.000128442 18 8 -0.000561921 0.000456191 0.000038370 19 8 0.000173973 -0.000845460 -0.000446122 20 1 0.000182124 0.000584573 0.000045039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845460 RMS 0.000267044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000606751 RMS 0.000169818 Search for a local minimum. Step number 9 out of a maximum of 98 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 3 2 4 5 6 7 8 9 DE= -1.40D-05 DEPred=-1.96D-05 R= 7.18D-01 TightC=F SS= 1.41D+00 RLast= 4.76D-02 DXNew= 2.1928D-01 1.4276D-01 Trust test= 7.18D-01 RLast= 4.76D-02 DXMaxT set to 1.43D-01 ITU= 1 -1 1 0 0 0 -1 1 0 Eigenvalues --- 0.00191 0.00274 0.00369 0.00426 0.00882 Eigenvalues --- 0.00944 0.01143 0.02216 0.03990 0.04541 Eigenvalues --- 0.04888 0.04989 0.05597 0.05697 0.06434 Eigenvalues --- 0.07162 0.07286 0.07768 0.09025 0.15153 Eigenvalues --- 0.15673 0.15984 0.16000 0.16000 0.16003 Eigenvalues --- 0.16032 0.16202 0.17385 0.17888 0.19827 Eigenvalues --- 0.20179 0.21591 0.22600 0.26153 0.27680 Eigenvalues --- 0.29650 0.31836 0.33309 0.33434 0.33834 Eigenvalues --- 0.33985 0.34020 0.34069 0.34282 0.34336 Eigenvalues --- 0.34816 0.35284 0.36459 0.39241 0.40609 Eigenvalues --- 0.44423 0.49989 0.52396 0.60701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.79752268D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89149 0.04257 0.01242 0.05886 -0.00533 Iteration 1 RMS(Cart)= 0.00899986 RMS(Int)= 0.00004710 Iteration 2 RMS(Cart)= 0.00005362 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05852 -0.00030 -0.00012 -0.00033 -0.00045 2.05807 R2 2.06189 -0.00023 -0.00008 -0.00020 -0.00028 2.06161 R3 2.05612 -0.00021 -0.00008 -0.00017 -0.00025 2.05587 R4 2.87121 0.00005 0.00006 -0.00011 -0.00005 2.87116 R5 2.06668 -0.00026 -0.00005 -0.00025 -0.00030 2.06638 R6 2.90099 -0.00006 0.00008 -0.00012 -0.00004 2.90095 R7 2.68081 -0.00028 -0.00019 -0.00024 -0.00043 2.68038 R8 2.07113 -0.00024 -0.00009 -0.00004 -0.00012 2.07101 R9 2.80443 0.00008 0.00012 -0.00010 0.00002 2.80445 R10 2.72559 -0.00033 -0.00020 -0.00035 -0.00056 2.72503 R11 2.04727 -0.00024 -0.00006 -0.00033 -0.00038 2.04689 R12 2.80017 -0.00016 -0.00004 -0.00020 -0.00023 2.79994 R13 2.07378 -0.00026 -0.00008 -0.00027 -0.00035 2.07343 R14 2.06270 -0.00025 -0.00013 -0.00007 -0.00020 2.06249 R15 2.06155 -0.00025 -0.00007 -0.00035 -0.00042 2.06113 R16 2.68590 -0.00053 -0.00057 -0.00021 -0.00078 2.68512 R17 1.83164 -0.00035 -0.00018 -0.00014 -0.00032 1.83132 R18 2.71580 0.00060 -0.00004 -0.00049 -0.00053 2.71527 R19 1.81719 -0.00061 -0.00018 -0.00035 -0.00053 1.81666 A1 1.89103 -0.00003 -0.00005 -0.00011 -0.00016 1.89088 A2 1.90200 -0.00007 -0.00003 -0.00012 -0.00015 1.90185 A3 1.93458 0.00009 0.00004 0.00033 0.00036 1.93494 A4 1.89304 -0.00002 -0.00003 -0.00007 -0.00010 1.89294 A5 1.92670 -0.00007 -0.00006 -0.00017 -0.00024 1.92646 A6 1.91572 0.00008 0.00012 0.00014 0.00027 1.91599 A7 1.93552 0.00001 -0.00010 0.00050 0.00040 1.93592 A8 1.93041 0.00010 0.00000 0.00077 0.00077 1.93118 A9 1.83547 -0.00008 0.00006 -0.00054 -0.00048 1.83499 A10 1.90258 -0.00005 -0.00009 -0.00007 -0.00016 1.90242 A11 1.88880 -0.00003 -0.00014 -0.00021 -0.00035 1.88845 A12 1.97036 0.00005 0.00026 -0.00046 -0.00020 1.97016 A13 1.90782 -0.00009 -0.00015 -0.00041 -0.00057 1.90725 A14 1.95757 0.00013 0.00005 0.00105 0.00110 1.95866 A15 1.97040 0.00028 0.00045 -0.00005 0.00040 1.97079 A16 1.93602 0.00000 -0.00018 -0.00005 -0.00023 1.93579 A17 1.86584 -0.00016 -0.00022 -0.00109 -0.00132 1.86453 A18 1.82325 -0.00017 0.00006 0.00049 0.00055 1.82380 A19 2.06207 0.00003 -0.00020 0.00103 0.00083 2.06289 A20 2.12199 -0.00005 0.00019 -0.00108 -0.00089 2.12110 A21 2.07987 0.00003 -0.00002 0.00034 0.00032 2.08019 A22 1.94109 -0.00002 -0.00001 -0.00003 -0.00005 1.94104 A23 1.94626 -0.00005 0.00000 -0.00036 -0.00037 1.94589 A24 1.94608 0.00004 0.00008 0.00018 0.00026 1.94634 A25 1.86674 -0.00002 0.00002 -0.00049 -0.00047 1.86627 A26 1.86373 0.00002 -0.00011 0.00058 0.00048 1.86421 A27 1.89613 0.00003 0.00002 0.00014 0.00016 1.89629 A28 1.91714 0.00042 0.00047 -0.00001 0.00046 1.91760 A29 1.77193 0.00000 0.00034 -0.00041 -0.00007 1.77186 A30 1.89217 0.00000 0.00031 -0.00028 0.00003 1.89220 A31 1.75317 -0.00015 0.00024 0.00011 0.00035 1.75352 D1 -1.09212 -0.00004 0.00015 -0.00046 -0.00031 -1.09243 D2 1.02089 -0.00003 -0.00003 0.00030 0.00028 1.02116 D3 -3.12995 0.00003 0.00032 -0.00016 0.00017 -3.12979 D4 3.09565 -0.00002 0.00022 -0.00042 -0.00020 3.09545 D5 -1.07453 -0.00001 0.00005 0.00034 0.00039 -1.07414 D6 1.05782 0.00005 0.00040 -0.00012 0.00028 1.05810 D7 1.00982 -0.00002 0.00022 -0.00031 -0.00010 1.00972 D8 3.12282 0.00000 0.00004 0.00045 0.00049 3.12331 D9 -1.02802 0.00006 0.00039 -0.00001 0.00039 -1.02763 D10 1.03706 0.00002 0.00083 -0.00392 -0.00309 1.03397 D11 -1.11771 0.00000 0.00114 -0.00429 -0.00314 -1.12085 D12 3.11130 -0.00007 0.00073 -0.00561 -0.00488 3.10643 D13 -3.11370 0.00006 0.00065 -0.00285 -0.00220 -3.11589 D14 1.01472 0.00004 0.00097 -0.00321 -0.00225 1.01247 D15 -1.03945 -0.00002 0.00055 -0.00454 -0.00398 -1.04343 D16 -1.01414 0.00002 0.00059 -0.00346 -0.00287 -1.01701 D17 3.11428 0.00000 0.00090 -0.00383 -0.00292 3.11135 D18 1.06011 -0.00007 0.00049 -0.00515 -0.00466 1.05545 D19 2.68394 -0.00004 0.00015 0.00056 0.00071 2.68465 D20 0.61444 0.00000 0.00030 0.00037 0.00067 0.61511 D21 -1.49299 0.00006 0.00034 0.00089 0.00123 -1.49176 D22 -0.48671 -0.00007 -0.00291 0.01513 0.01222 -0.47449 D23 2.86630 -0.00009 -0.00275 0.01354 0.01078 2.87709 D24 -2.62557 -0.00005 -0.00261 0.01495 0.01234 -2.61323 D25 0.72744 -0.00006 -0.00245 0.01336 0.01091 0.73834 D26 1.65321 0.00023 -0.00230 0.01598 0.01368 1.66689 D27 -1.27696 0.00022 -0.00214 0.01439 0.01225 -1.26472 D28 -1.39950 0.00004 -0.00022 -0.00081 -0.00103 -1.40053 D29 0.69897 -0.00001 -0.00029 -0.00208 -0.00237 0.69659 D30 2.75216 -0.00017 -0.00057 -0.00239 -0.00296 2.74920 D31 1.52915 -0.00006 0.00138 -0.00897 -0.00759 1.52156 D32 -0.55292 0.00001 0.00136 -0.00809 -0.00673 -0.55964 D33 -2.67589 -0.00002 0.00129 -0.00814 -0.00685 -2.68274 D34 -1.39892 -0.00007 0.00156 -0.01066 -0.00910 -1.40802 D35 2.80220 -0.00001 0.00155 -0.00978 -0.00823 2.79396 D36 0.67922 -0.00004 0.00147 -0.00983 -0.00836 0.67086 D37 1.55698 -0.00002 -0.00031 0.00510 0.00478 1.56176 D38 -2.42657 0.00008 0.00825 0.01141 0.01965 -2.40691 Item Value Threshold Converged? Maximum Force 0.000607 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.036056 0.001800 NO RMS Displacement 0.008998 0.001200 NO Predicted change in Energy=-4.433192D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.555964 2.745260 0.002897 2 6 0 0.383592 2.323666 -0.351504 3 1 0 0.350009 2.277930 -1.440987 4 1 0 1.199036 2.981905 -0.059370 5 6 0 0.608167 0.937878 0.229521 6 1 0 0.689944 0.979895 1.319128 7 6 0 -0.545475 -0.001390 -0.149249 8 1 0 -0.614697 -0.067452 -1.240996 9 6 0 -1.837705 0.431507 0.438242 10 1 0 -1.815847 1.001863 1.358819 11 6 0 -3.129025 -0.110718 -0.045294 12 1 0 -3.390989 -1.038657 0.478321 13 1 0 -3.089937 -0.346834 -1.110155 14 1 0 -3.946783 0.590216 0.126749 15 8 0 1.857476 0.515358 -0.292545 16 8 0 2.455372 -0.426022 0.587963 17 1 0 2.097506 -1.261027 0.250564 18 8 0 -0.358999 -1.345239 0.339351 19 8 0 0.538629 -2.030695 -0.548895 20 1 0 0.104722 -2.886380 -0.609629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089085 0.000000 3 H 1.767480 1.090959 0.000000 4 H 1.771977 1.087920 1.767850 0.000000 5 C 2.161756 1.519353 2.157077 2.147238 0.000000 6 H 2.530072 2.165776 3.068988 2.483441 1.093479 7 C 2.750881 2.511964 2.768715 3.457087 1.535116 8 H 3.076047 2.739566 2.543909 3.739578 2.160672 9 C 2.680641 3.022933 3.424452 3.996742 2.506444 10 H 2.542688 3.083813 3.762738 3.875739 2.674930 11 C 3.844421 4.284679 4.444916 5.319458 3.891231 12 H 4.751992 5.122626 5.355237 6.125550 4.467868 13 H 4.149813 4.446631 4.339593 5.529914 4.137776 14 H 4.019602 4.688893 4.875305 5.677523 4.569354 15 O 3.299157 2.333621 2.588056 2.563546 1.418397 16 O 4.412196 3.568706 3.982531 3.689361 2.323978 17 H 4.811713 4.018708 4.294102 4.348078 2.655892 18 O 4.109036 3.806519 4.098738 4.616343 2.481954 19 O 4.930756 4.361589 4.404050 5.079560 3.069722 20 H 5.703250 5.223885 5.236546 5.994754 3.947477 6 7 8 9 10 6 H 0.000000 7 C 2.155298 0.000000 8 H 3.058309 1.095932 0.000000 9 C 2.732343 1.484049 2.136480 0.000000 10 H 2.506202 2.212381 3.056997 1.083165 0.000000 11 C 4.199477 2.587951 2.784497 1.481662 2.221217 12 H 4.629851 3.093011 3.406918 2.139084 2.723981 13 H 4.684989 2.741707 2.494391 2.138091 3.088385 14 H 4.803420 3.463389 3.661427 2.137856 2.495663 15 O 2.043628 2.462059 2.711248 3.767684 4.056722 16 O 2.372328 3.119115 3.591516 4.380443 4.569069 17 H 2.853908 2.954977 3.317441 4.287864 4.654378 18 O 2.732488 1.442024 2.048320 2.313693 2.944590 19 O 3.546273 2.335182 2.379808 3.561437 4.287113 20 H 4.360122 2.992970 2.977001 3.984899 4.762542 11 12 13 14 15 11 C 0.000000 12 H 1.097209 0.000000 13 H 1.091425 1.758553 0.000000 14 H 1.090704 1.756627 1.772620 0.000000 15 O 5.031729 5.527711 5.088099 5.819865 0.000000 16 O 5.629025 5.879395 5.800028 6.498696 1.420905 17 H 5.359792 5.497718 5.440300 6.322647 1.872999 18 O 3.056966 3.050618 3.248985 4.082081 2.962072 19 O 4.170325 4.181054 4.039417 5.238758 2.878794 20 H 4.298824 4.100940 4.111649 5.389217 3.839858 16 17 18 19 20 16 O 0.000000 17 H 0.969093 0.000000 18 O 2.971103 2.459551 0.000000 19 O 2.746147 1.913536 1.436859 0.000000 20 H 3.607373 2.711621 1.868345 0.961332 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.503470 2.752613 0.009201 2 6 0 -0.426711 2.312899 0.366304 3 1 0 -0.387742 2.264837 1.455507 4 1 0 -1.255298 2.956860 0.079374 5 6 0 -0.628274 0.924804 -0.217645 6 1 0 -0.715361 0.968264 -1.306784 7 6 0 0.543964 0.005830 0.153741 8 1 0 0.618948 -0.061907 1.245004 9 6 0 1.825575 0.463945 -0.437873 10 1 0 1.789419 1.036295 -1.356761 11 6 0 3.128627 -0.055812 0.038813 12 1 0 3.405365 -0.977369 -0.488460 13 1 0 3.098325 -0.295488 1.103166 14 1 0 3.932673 0.660467 -0.134653 15 8 0 -1.867435 0.478029 0.308398 16 8 0 -2.451651 -0.471771 -0.572252 17 1 0 -2.077132 -1.300983 -0.238659 18 8 0 0.380111 -1.339885 -0.337824 19 8 0 -0.501081 -2.044092 0.552209 20 1 0 -0.051312 -2.891835 0.608768 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0852968 1.2620058 0.8595612 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 506.9590603959 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 = 506.9478724822 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p068.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000208 0.000092 -0.002369 Ang= -0.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.835493422 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 0.000121624 -0.000026835 -0.000071946 2 6 -0.000057429 0.000135734 0.000046386 3 1 -0.000001521 -0.000020064 0.000128114 4 1 -0.000112943 -0.000058797 -0.000040106 5 6 -0.000026011 -0.000068802 -0.000263144 6 1 0.000032452 -0.000004140 -0.000143557 7 6 0.000230802 0.000052401 0.000304077 8 1 0.000031622 -0.000055196 0.000125585 9 6 -0.000152047 -0.000042368 0.000085363 10 1 0.000003875 0.000027708 -0.000160397 11 6 -0.000137387 0.000030832 -0.000000793 12 1 0.000068530 0.000090490 -0.000111824 13 1 0.000011436 0.000024694 0.000132965 14 1 0.000109065 -0.000110951 -0.000000835 15 8 0.000015810 -0.000130524 0.000466361 16 8 -0.000174247 -0.000111005 -0.000447341 17 1 0.000120555 0.000243509 0.000165049 18 8 -0.000452350 0.000354586 0.000112688 19 8 0.000238995 -0.000631075 -0.000357727 20 1 0.000129168 0.000299800 0.000031082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631075 RMS 0.000187215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000590965 RMS 0.000112843 Search for a local minimum. Step number 10 out of a maximum of 98 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 3 2 4 5 6 7 8 9 10 DE= -6.61D-06 DEPred=-4.43D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 4.23D-02 DXNew= 2.4008D-01 1.2695D-01 Trust test= 1.49D+00 RLast= 4.23D-02 DXMaxT set to 1.43D-01 ITU= 1 1 -1 1 0 0 0 -1 1 0 Eigenvalues --- 0.00116 0.00318 0.00367 0.00469 0.00886 Eigenvalues --- 0.00953 0.01145 0.02383 0.04005 0.04597 Eigenvalues --- 0.04937 0.05034 0.05596 0.05695 0.06253 Eigenvalues --- 0.07158 0.07257 0.07749 0.08992 0.15636 Eigenvalues --- 0.15739 0.15982 0.16000 0.16001 0.16007 Eigenvalues --- 0.16033 0.16174 0.17326 0.18856 0.20141 Eigenvalues --- 0.20520 0.21611 0.23636 0.27510 0.28672 Eigenvalues --- 0.29990 0.32450 0.33308 0.33427 0.33835 Eigenvalues --- 0.33988 0.34032 0.34072 0.34303 0.34375 Eigenvalues --- 0.34839 0.35821 0.36900 0.38796 0.39363 Eigenvalues --- 0.40668 0.51588 0.53210 0.54350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.04250320D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61300 -0.30577 -0.07967 -0.42418 0.19661 Iteration 1 RMS(Cart)= 0.01014436 RMS(Int)= 0.00005952 Iteration 2 RMS(Cart)= 0.00009485 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05807 -0.00014 -0.00015 -0.00034 -0.00050 2.05757 R2 2.06161 -0.00013 -0.00015 -0.00019 -0.00034 2.06127 R3 2.05587 -0.00013 -0.00010 -0.00024 -0.00035 2.05553 R4 2.87116 0.00001 0.00015 -0.00033 -0.00018 2.87098 R5 2.06638 -0.00014 -0.00024 -0.00011 -0.00036 2.06602 R6 2.90095 -0.00013 0.00022 -0.00067 -0.00046 2.90049 R7 2.68038 -0.00010 -0.00004 -0.00027 -0.00031 2.68007 R8 2.07101 -0.00012 0.00000 -0.00005 -0.00004 2.07097 R9 2.80445 0.00007 0.00007 0.00003 0.00010 2.80454 R10 2.72503 -0.00011 -0.00038 0.00009 -0.00029 2.72474 R11 2.04689 -0.00012 -0.00023 -0.00026 -0.00049 2.04639 R12 2.79994 -0.00006 -0.00006 -0.00010 -0.00016 2.79978 R13 2.07343 -0.00015 -0.00018 -0.00029 -0.00047 2.07296 R14 2.06249 -0.00014 -0.00001 -0.00014 -0.00015 2.06234 R15 2.06113 -0.00015 -0.00024 -0.00039 -0.00063 2.06050 R16 2.68512 -0.00029 -0.00018 -0.00052 -0.00070 2.68442 R17 1.83132 -0.00031 -0.00013 -0.00048 -0.00061 1.83071 R18 2.71527 0.00059 -0.00111 0.00187 0.00076 2.71603 R19 1.81666 -0.00033 -0.00029 -0.00029 -0.00057 1.81608 A1 1.89088 -0.00001 -0.00015 -0.00005 -0.00020 1.89068 A2 1.90185 -0.00003 -0.00017 0.00001 -0.00016 1.90169 A3 1.93494 0.00005 0.00041 0.00013 0.00054 1.93549 A4 1.89294 0.00001 -0.00010 0.00009 -0.00001 1.89293 A5 1.92646 -0.00005 -0.00020 -0.00023 -0.00043 1.92603 A6 1.91599 0.00003 0.00019 0.00005 0.00024 1.91623 A7 1.93592 0.00000 0.00010 0.00008 0.00017 1.93610 A8 1.93118 -0.00005 0.00045 -0.00012 0.00033 1.93151 A9 1.83499 0.00002 0.00029 -0.00092 -0.00063 1.83436 A10 1.90242 0.00001 -0.00038 0.00053 0.00015 1.90257 A11 1.88845 -0.00004 -0.00042 0.00034 -0.00008 1.88838 A12 1.97016 0.00005 -0.00003 0.00006 0.00003 1.97019 A13 1.90725 -0.00004 -0.00041 -0.00043 -0.00084 1.90641 A14 1.95866 0.00002 0.00061 0.00060 0.00121 1.95987 A15 1.97079 0.00017 0.00019 0.00063 0.00082 1.97161 A16 1.93579 0.00000 -0.00028 -0.00037 -0.00065 1.93514 A17 1.86453 -0.00008 -0.00108 -0.00033 -0.00140 1.86313 A18 1.82380 -0.00007 0.00093 -0.00013 0.00080 1.82459 A19 2.06289 0.00000 0.00090 0.00052 0.00142 2.06432 A20 2.12110 -0.00003 -0.00092 -0.00051 -0.00144 2.11966 A21 2.08019 0.00003 0.00033 0.00044 0.00077 2.08095 A22 1.94104 -0.00001 -0.00001 -0.00003 -0.00005 1.94099 A23 1.94589 -0.00003 -0.00032 -0.00024 -0.00056 1.94533 A24 1.94634 0.00002 0.00027 0.00010 0.00036 1.94670 A25 1.86627 -0.00002 -0.00045 -0.00043 -0.00089 1.86539 A26 1.86421 0.00001 0.00045 0.00043 0.00088 1.86509 A27 1.89629 0.00002 0.00007 0.00020 0.00027 1.89656 A28 1.91760 0.00032 0.00082 -0.00015 0.00067 1.91827 A29 1.77186 0.00010 0.00001 0.00036 0.00036 1.77223 A30 1.89220 0.00019 0.00012 0.00090 0.00102 1.89322 A31 1.75352 -0.00004 0.00038 0.00040 0.00078 1.75430 D1 -1.09243 -0.00001 -0.00088 -0.00037 -0.00125 -1.09368 D2 1.02116 -0.00003 -0.00099 0.00028 -0.00072 1.02045 D3 -3.12979 0.00001 -0.00060 -0.00029 -0.00089 -3.13067 D4 3.09545 0.00000 -0.00083 -0.00025 -0.00107 3.09438 D5 -1.07414 -0.00002 -0.00094 0.00040 -0.00054 -1.07468 D6 1.05810 0.00003 -0.00054 -0.00017 -0.00071 1.05739 D7 1.00972 0.00000 -0.00070 -0.00024 -0.00094 1.00878 D8 3.12331 -0.00002 -0.00081 0.00040 -0.00041 3.12291 D9 -1.02763 0.00003 -0.00041 -0.00017 -0.00058 -1.02821 D10 1.03397 0.00004 0.00136 0.00199 0.00335 1.03731 D11 -1.12085 0.00006 0.00160 0.00236 0.00396 -1.11689 D12 3.10643 0.00001 -0.00015 0.00169 0.00154 3.10796 D13 -3.11589 0.00001 0.00152 0.00236 0.00388 -3.11202 D14 1.01247 0.00003 0.00176 0.00273 0.00449 1.01696 D15 -1.04343 -0.00001 0.00000 0.00206 0.00206 -1.04137 D16 -1.01701 0.00001 0.00071 0.00320 0.00390 -1.01311 D17 3.11135 0.00003 0.00095 0.00357 0.00452 3.11587 D18 1.05545 -0.00002 -0.00081 0.00290 0.00209 1.05754 D19 2.68465 0.00002 0.00072 0.00010 0.00082 2.68547 D20 0.61511 0.00003 0.00066 0.00032 0.00098 0.61609 D21 -1.49176 0.00000 0.00144 -0.00062 0.00082 -1.49093 D22 -0.47449 -0.00005 0.01393 0.00772 0.02165 -0.45284 D23 2.87709 -0.00007 0.01223 0.00519 0.01742 2.89451 D24 -2.61323 0.00000 0.01424 0.00812 0.02236 -2.59088 D25 0.73834 -0.00002 0.01254 0.00559 0.01813 0.75648 D26 1.66689 0.00013 0.01512 0.00874 0.02386 1.69075 D27 -1.26472 0.00011 0.01342 0.00621 0.01964 -1.24508 D28 -1.40053 0.00002 -0.00133 0.00093 -0.00040 -1.40093 D29 0.69659 0.00002 -0.00245 0.00056 -0.00189 0.69471 D30 2.74920 -0.00006 -0.00281 -0.00007 -0.00288 2.74632 D31 1.52156 -0.00004 -0.00785 -0.00580 -0.01365 1.50791 D32 -0.55964 0.00000 -0.00706 -0.00506 -0.01212 -0.57176 D33 -2.68274 -0.00002 -0.00711 -0.00521 -0.01233 -2.69507 D34 -1.40802 -0.00006 -0.00963 -0.00835 -0.01798 -1.42601 D35 2.79396 -0.00001 -0.00884 -0.00762 -0.01646 2.77750 D36 0.67086 -0.00003 -0.00889 -0.00777 -0.01667 0.65420 D37 1.56176 -0.00005 -0.00023 -0.00231 -0.00254 1.55923 D38 -2.40691 0.00001 0.01585 -0.01155 0.00430 -2.40262 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.047913 0.001800 NO RMS Displacement 0.010133 0.001200 NO Predicted change in Energy=-4.498186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.550968 2.748977 0.005375 2 6 0 0.388011 2.325854 -0.347919 3 1 0 0.355932 2.281639 -1.437329 4 1 0 1.204151 2.982034 -0.053784 5 6 0 0.609057 0.938698 0.230945 6 1 0 0.690487 0.978585 1.320469 7 6 0 -0.545865 0.002331 -0.150125 8 1 0 -0.611427 -0.064062 -1.242055 9 6 0 -1.839600 0.438408 0.431803 10 1 0 -1.820909 1.027218 1.340448 11 6 0 -3.127640 -0.119293 -0.042532 12 1 0 -3.377137 -1.047324 0.486464 13 1 0 -3.090560 -0.360982 -1.106131 14 1 0 -3.951518 0.573975 0.129264 15 8 0 1.857746 0.515080 -0.291273 16 8 0 2.453676 -0.429681 0.586341 17 1 0 2.092888 -1.262768 0.248233 18 8 0 -0.364336 -1.342286 0.337771 19 8 0 0.532708 -2.031299 -0.548964 20 1 0 0.094336 -2.884040 -0.614074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088822 0.000000 3 H 1.766994 1.090779 0.000000 4 H 1.771514 1.087737 1.767548 0.000000 5 C 2.161863 1.519259 2.156548 2.147192 0.000000 6 H 2.530805 2.165674 3.068440 2.483190 1.093291 7 C 2.751050 2.511973 2.768642 3.456945 1.534875 8 H 3.077812 2.740448 2.544843 3.739922 2.159823 9 C 2.679766 3.022031 3.422210 3.996280 2.507301 10 H 2.521830 3.068610 3.745431 3.862147 2.672746 11 C 3.855970 4.293228 4.454796 5.327549 3.893205 12 H 4.757161 5.123560 5.358991 6.125015 4.460865 13 H 4.166152 4.460318 4.355623 5.543261 4.142959 14 H 4.038530 4.704072 4.891263 5.693258 4.576266 15 O 3.298515 2.332859 2.586429 2.563094 1.418233 16 O 4.412401 3.568303 3.980832 3.689292 2.324088 17 H 4.810723 4.017488 4.291964 4.347345 2.654901 18 O 4.108984 3.806764 4.099097 4.616624 2.482296 19 O 4.932817 4.364188 4.407025 5.082278 3.071639 20 H 5.703597 5.224948 5.237406 5.996369 3.948711 6 7 8 9 10 6 H 0.000000 7 C 2.155060 0.000000 8 H 3.057551 1.095909 0.000000 9 C 2.735482 1.484101 2.136044 0.000000 10 H 2.511947 2.213129 3.053368 1.082904 0.000000 11 C 4.200144 2.586877 2.788052 1.481577 2.221411 12 H 4.620113 3.085956 3.406425 2.138787 2.730359 13 H 4.688192 2.742521 2.500548 2.137561 3.086237 14 H 4.809459 3.464580 3.666581 2.137781 2.492366 15 O 2.043292 2.461743 2.708543 3.768167 4.056760 16 O 2.372971 3.118696 3.587697 4.382885 4.578571 17 H 2.853082 2.953333 3.312276 4.288608 4.664202 18 O 2.732176 1.441870 2.047135 2.314328 2.956605 19 O 3.546699 2.336245 2.378958 3.562190 4.296966 20 H 4.360931 2.992698 2.974011 3.984046 4.773495 11 12 13 14 15 11 C 0.000000 12 H 1.096963 0.000000 13 H 1.091344 1.757711 0.000000 14 H 1.090371 1.756735 1.772454 0.000000 15 O 5.031737 5.518150 5.090895 5.824763 0.000000 16 O 5.625204 5.864286 5.797219 6.499443 1.420533 17 H 5.352195 5.479448 5.432831 6.318435 1.872726 18 O 3.045684 3.030855 3.237300 4.072273 2.963639 19 O 4.160575 4.162596 4.028457 5.230270 2.882044 20 H 4.283879 4.078705 4.092860 5.373952 3.842894 16 17 18 19 20 16 O 0.000000 17 H 0.968772 0.000000 18 O 2.972512 2.460141 0.000000 19 O 2.746674 1.913198 1.437264 0.000000 20 H 3.609898 2.714094 1.869062 0.961029 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.485764 2.758115 0.009845 2 6 0 -0.441936 2.312519 0.365302 3 1 0 -0.404310 2.264828 1.454388 4 1 0 -1.273908 2.951222 0.077113 5 6 0 -0.634023 0.922970 -0.218139 6 1 0 -0.720890 0.965220 -1.307155 7 6 0 0.543332 0.011473 0.154487 8 1 0 0.614944 -0.057642 1.245867 9 6 0 1.824445 0.478920 -0.431003 10 1 0 1.788663 1.070666 -1.337225 11 6 0 3.126723 -0.051363 0.035842 12 1 0 3.394896 -0.971468 -0.497842 13 1 0 3.099560 -0.297939 1.098618 14 1 0 3.934011 0.661004 -0.136579 15 8 0 -1.870632 0.469230 0.307506 16 8 0 -2.448744 -0.485357 -0.571396 17 1 0 -2.067825 -1.311379 -0.238069 18 8 0 0.390172 -1.335005 -0.337983 19 8 0 -0.487367 -2.047536 0.549683 20 1 0 -0.029584 -2.890399 0.609620 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0847246 1.2630385 0.8593634 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 506.9898702145 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 = 506.9786771740 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p068.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000411 0.000075 -0.002424 Ang= -0.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.835497566 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 0.000002576 0.000034057 -0.000020860 2 6 -0.000087462 0.000082810 0.000010003 3 1 -0.000001774 -0.000007800 0.000004051 4 1 -0.000008848 -0.000018859 -0.000000523 5 6 -0.000015869 -0.000039123 -0.000135426 6 1 0.000019243 0.000014340 -0.000005864 7 6 0.000228170 -0.000034071 0.000000857 8 1 -0.000001586 0.000005714 -0.000020821 9 6 -0.000056192 -0.000095550 0.000056916 10 1 0.000020152 0.000013247 -0.000020622 11 6 -0.000044356 0.000045348 -0.000005840 12 1 0.000015555 -0.000011429 -0.000029151 13 1 0.000001750 0.000002731 -0.000001214 14 1 0.000017730 -0.000016317 0.000012793 15 8 0.000040466 -0.000081914 0.000219159 16 8 -0.000051924 0.000009047 -0.000185530 17 1 0.000045666 -0.000030856 0.000071164 18 8 -0.000270140 0.000067294 0.000198055 19 8 0.000217430 -0.000001588 -0.000228458 20 1 -0.000070590 0.000062919 0.000081313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270140 RMS 0.000086328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231985 RMS 0.000055554 Search for a local minimum. Step number 11 out of a maximum of 98 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 3 2 4 5 6 7 8 9 10 11 DE= -4.14D-06 DEPred=-4.50D-06 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 6.39D-02 DXNew= 2.4008D-01 1.9179D-01 Trust test= 9.21D-01 RLast= 6.39D-02 DXMaxT set to 1.92D-01 ITU= 1 1 1 -1 1 0 0 0 -1 1 0 Eigenvalues --- 0.00115 0.00307 0.00368 0.00490 0.00905 Eigenvalues --- 0.00945 0.01147 0.02371 0.04032 0.04599 Eigenvalues --- 0.04970 0.05051 0.05593 0.05702 0.06287 Eigenvalues --- 0.07157 0.07247 0.07756 0.08995 0.15663 Eigenvalues --- 0.15939 0.15983 0.15999 0.16002 0.16014 Eigenvalues --- 0.16037 0.16278 0.17326 0.18790 0.20173 Eigenvalues --- 0.20815 0.21613 0.23625 0.27641 0.29500 Eigenvalues --- 0.30036 0.31786 0.33307 0.33348 0.33823 Eigenvalues --- 0.33929 0.34012 0.34070 0.34293 0.34403 Eigenvalues --- 0.34750 0.35033 0.36367 0.37186 0.39550 Eigenvalues --- 0.41095 0.51014 0.52624 0.53756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.92195968D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90020 0.24229 -0.13901 0.00911 -0.01259 Iteration 1 RMS(Cart)= 0.00143064 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05757 0.00000 -0.00001 -0.00001 -0.00002 2.05756 R2 2.06127 0.00000 0.00000 -0.00003 -0.00003 2.06124 R3 2.05553 -0.00002 0.00000 -0.00007 -0.00007 2.05546 R4 2.87098 0.00010 0.00001 0.00019 0.00020 2.87119 R5 2.06602 0.00000 -0.00001 -0.00003 -0.00004 2.06598 R6 2.90049 -0.00008 0.00004 -0.00038 -0.00034 2.90015 R7 2.68007 0.00002 -0.00002 0.00007 0.00006 2.68013 R8 2.07097 0.00002 -0.00001 0.00005 0.00004 2.07100 R9 2.80454 0.00003 -0.00001 0.00004 0.00002 2.80457 R10 2.72474 -0.00012 -0.00004 -0.00016 -0.00020 2.72454 R11 2.04639 -0.00001 0.00000 -0.00005 -0.00005 2.04634 R12 2.79978 0.00001 -0.00002 0.00001 0.00000 2.79977 R13 2.07296 -0.00001 0.00000 -0.00005 -0.00005 2.07291 R14 2.06234 0.00000 -0.00001 0.00000 -0.00001 2.06233 R15 2.06050 -0.00002 0.00001 -0.00010 -0.00009 2.06041 R16 2.68442 -0.00006 0.00000 -0.00007 -0.00007 2.68435 R17 1.83071 -0.00001 0.00002 -0.00006 -0.00003 1.83068 R18 2.71603 0.00015 -0.00015 0.00096 0.00081 2.71684 R19 1.81608 -0.00003 -0.00001 -0.00004 -0.00005 1.81603 A1 1.89068 -0.00002 0.00000 -0.00005 -0.00005 1.89063 A2 1.90169 -0.00001 -0.00001 -0.00002 -0.00002 1.90166 A3 1.93549 0.00006 0.00000 0.00035 0.00035 1.93584 A4 1.89293 0.00001 -0.00001 0.00002 0.00000 1.89293 A5 1.92603 -0.00002 0.00001 -0.00015 -0.00014 1.92589 A6 1.91623 -0.00002 0.00001 -0.00015 -0.00014 1.91608 A7 1.93610 -0.00001 0.00004 -0.00010 -0.00006 1.93603 A8 1.93151 -0.00005 0.00007 -0.00021 -0.00014 1.93137 A9 1.83436 0.00008 0.00000 0.00033 0.00033 1.83469 A10 1.90257 0.00003 -0.00004 0.00016 0.00012 1.90269 A11 1.88838 -0.00003 -0.00004 -0.00014 -0.00019 1.88819 A12 1.97019 -0.00003 -0.00003 -0.00004 -0.00007 1.97012 A13 1.90641 -0.00004 0.00001 -0.00006 -0.00005 1.90636 A14 1.95987 0.00006 0.00003 0.00021 0.00023 1.96010 A15 1.97161 0.00004 -0.00003 0.00032 0.00029 1.97190 A16 1.93514 0.00001 0.00004 -0.00001 0.00002 1.93516 A17 1.86313 0.00002 -0.00004 0.00013 0.00009 1.86322 A18 1.82459 -0.00009 0.00000 -0.00060 -0.00061 1.82399 A19 2.06432 -0.00003 -0.00001 -0.00002 -0.00003 2.06429 A20 2.11966 0.00001 0.00000 0.00001 0.00001 2.11967 A21 2.08095 0.00002 -0.00003 0.00027 0.00024 2.08119 A22 1.94099 0.00000 0.00000 0.00000 -0.00001 1.94098 A23 1.94533 -0.00001 0.00000 -0.00008 -0.00007 1.94526 A24 1.94670 0.00000 0.00000 0.00000 0.00000 1.94670 A25 1.86539 -0.00001 0.00002 -0.00018 -0.00017 1.86522 A26 1.86509 0.00001 -0.00001 0.00016 0.00015 1.86524 A27 1.89656 0.00001 -0.00001 0.00011 0.00010 1.89666 A28 1.91827 0.00018 -0.00001 0.00048 0.00047 1.91874 A29 1.77223 0.00016 -0.00006 0.00059 0.00053 1.77276 A30 1.89322 -0.00023 -0.00011 -0.00066 -0.00077 1.89245 A31 1.75430 -0.00022 -0.00004 -0.00134 -0.00139 1.75291 D1 -1.09368 0.00000 0.00006 -0.00005 0.00001 -1.09367 D2 1.02045 0.00000 0.00009 -0.00006 0.00003 1.02048 D3 -3.13067 -0.00001 0.00009 -0.00002 0.00008 -3.13060 D4 3.09438 0.00000 0.00006 -0.00011 -0.00006 3.09433 D5 -1.07468 0.00000 0.00009 -0.00012 -0.00004 -1.07471 D6 1.05739 -0.00001 0.00009 -0.00008 0.00001 1.05740 D7 1.00878 0.00001 0.00006 0.00005 0.00012 1.00890 D8 3.12291 0.00001 0.00009 0.00005 0.00014 3.12304 D9 -1.02821 0.00000 0.00009 0.00009 0.00018 -1.02803 D10 1.03731 0.00002 -0.00080 -0.00027 -0.00108 1.03624 D11 -1.11689 -0.00001 -0.00088 -0.00036 -0.00124 -1.11813 D12 3.10796 0.00004 -0.00087 0.00006 -0.00081 3.10715 D13 -3.11202 0.00000 -0.00073 -0.00043 -0.00116 -3.11318 D14 1.01696 -0.00002 -0.00081 -0.00051 -0.00132 1.01564 D15 -1.04137 0.00002 -0.00080 -0.00010 -0.00090 -1.04227 D16 -1.01311 -0.00004 -0.00083 -0.00053 -0.00136 -1.01446 D17 3.11587 -0.00006 -0.00090 -0.00061 -0.00151 3.11436 D18 1.05754 -0.00001 -0.00090 -0.00020 -0.00109 1.05645 D19 2.68547 0.00002 -0.00005 0.00103 0.00098 2.68644 D20 0.61609 0.00001 -0.00008 0.00104 0.00097 0.61705 D21 -1.49093 0.00001 0.00002 0.00097 0.00098 -1.48995 D22 -0.45284 -0.00002 -0.00022 0.00058 0.00036 -0.45248 D23 2.89451 -0.00003 -0.00002 -0.00088 -0.00090 2.89361 D24 -2.59088 -0.00002 -0.00028 0.00052 0.00024 -2.59064 D25 0.75648 -0.00003 -0.00008 -0.00095 -0.00103 0.75545 D26 1.69075 0.00001 -0.00025 0.00070 0.00045 1.69120 D27 -1.24508 0.00000 -0.00005 -0.00077 -0.00082 -1.24590 D28 -1.40093 0.00001 -0.00019 -0.00027 -0.00046 -1.40139 D29 0.69471 0.00000 -0.00022 -0.00006 -0.00029 0.69442 D30 2.74632 -0.00003 -0.00020 -0.00031 -0.00051 2.74581 D31 1.50791 -0.00002 0.00018 -0.00219 -0.00200 1.50591 D32 -0.57176 -0.00001 0.00016 -0.00190 -0.00174 -0.57350 D33 -2.69507 -0.00001 0.00016 -0.00198 -0.00182 -2.69688 D34 -1.42601 -0.00003 0.00038 -0.00363 -0.00325 -1.42926 D35 2.77750 -0.00001 0.00036 -0.00335 -0.00299 2.77451 D36 0.65420 -0.00002 0.00036 -0.00343 -0.00307 0.65113 D37 1.55923 -0.00001 0.00090 -0.00131 -0.00041 1.55882 D38 -2.40262 -0.00001 0.00192 -0.00600 -0.00408 -2.40669 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.005743 0.001800 NO RMS Displacement 0.001431 0.001200 NO Predicted change in Energy=-8.352289D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.550982 2.749496 0.003975 2 6 0 0.388022 2.325903 -0.348663 3 1 0 0.356308 2.280986 -1.438038 4 1 0 1.204165 2.982088 -0.054680 5 6 0 0.608975 0.938952 0.231011 6 1 0 0.690110 0.979467 1.320515 7 6 0 -0.545760 0.002613 -0.149964 8 1 0 -0.611644 -0.063361 -1.241919 9 6 0 -1.839511 0.437839 0.432597 10 1 0 -1.820748 1.026451 1.341336 11 6 0 -3.127540 -0.119314 -0.042407 12 1 0 -3.375949 -1.049109 0.483939 13 1 0 -3.090985 -0.357943 -1.106708 14 1 0 -3.951697 0.572893 0.131991 15 8 0 1.857839 0.514727 -0.290375 16 8 0 2.453092 -0.430573 0.587058 17 1 0 2.092121 -1.263608 0.249065 18 8 0 -0.364344 -1.342077 0.337466 19 8 0 0.532384 -2.030402 -0.550812 20 1 0 0.095174 -2.883965 -0.612457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088813 0.000000 3 H 1.766941 1.090762 0.000000 4 H 1.771463 1.087702 1.767508 0.000000 5 C 2.162201 1.519366 2.156530 2.147156 0.000000 6 H 2.531124 2.165710 3.068386 2.483124 1.093272 7 C 2.751198 2.511793 2.768365 3.456673 1.534694 8 H 3.077028 2.739675 2.543887 3.739179 2.159645 9 C 2.681003 3.022756 3.423169 3.996825 2.507356 10 H 2.523831 3.069745 3.746779 3.863092 2.672832 11 C 3.856277 4.293257 4.454933 5.327525 3.893100 12 H 4.758172 5.123613 5.358477 6.125203 4.460491 13 H 4.164302 4.458829 4.354028 5.541741 4.142600 14 H 4.039660 4.705022 4.893003 5.694031 4.576411 15 O 3.298977 2.333263 2.586774 2.563340 1.418263 16 O 4.413307 3.569068 3.981215 3.690245 2.324464 17 H 4.811556 4.018186 4.292262 4.348180 2.655432 18 O 4.109381 3.806692 4.098578 4.616536 2.482292 19 O 4.932433 4.363381 4.405252 5.081584 3.071510 20 H 5.703805 5.224755 5.237032 5.995962 3.948433 6 7 8 9 10 6 H 0.000000 7 C 2.154978 0.000000 8 H 3.057470 1.095928 0.000000 9 C 2.735094 1.484112 2.136086 0.000000 10 H 2.511384 2.213101 3.053331 1.082877 0.000000 11 C 4.199921 2.586894 2.787776 1.481576 2.221538 12 H 4.620370 3.085112 3.404654 2.138759 2.731617 13 H 4.687938 2.742905 2.500439 2.137503 3.085932 14 H 4.808770 3.464841 3.667207 2.137741 2.491822 15 O 2.043169 2.461557 2.708868 3.768155 4.056642 16 O 2.373663 3.118327 3.587841 4.382286 4.577943 17 H 2.853949 2.953127 3.312698 4.287929 4.663472 18 O 2.732732 1.441766 2.047127 2.313712 2.956145 19 O 3.547683 2.335856 2.378167 3.561628 4.296720 20 H 4.360784 2.992830 2.975167 3.983657 4.772779 11 12 13 14 15 11 C 0.000000 12 H 1.096935 0.000000 13 H 1.091338 1.757576 0.000000 14 H 1.090321 1.756771 1.772473 0.000000 15 O 5.031650 5.517035 5.091052 5.825160 0.000000 16 O 5.624639 5.862672 5.797491 6.498873 1.420496 17 H 5.351563 5.477313 5.433501 6.317767 1.873062 18 O 3.045440 3.029364 3.238630 4.071662 2.963107 19 O 4.160022 4.160374 4.029261 5.229756 2.881378 20 H 4.284173 4.076453 4.095934 5.374126 3.842113 16 17 18 19 20 16 O 0.000000 17 H 0.968755 0.000000 18 O 2.971713 2.459307 0.000000 19 O 2.746510 1.913257 1.437690 0.000000 20 H 3.608011 2.712116 1.868403 0.961001 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.485921 2.758602 0.011353 2 6 0 -0.441821 2.312592 0.366154 3 1 0 -0.404518 2.264133 1.455201 4 1 0 -1.273754 2.951379 0.078172 5 6 0 -0.633945 0.923299 -0.218164 6 1 0 -0.720557 0.966246 -1.307153 7 6 0 0.543161 0.011716 0.154290 8 1 0 0.615109 -0.057036 1.245691 9 6 0 1.824327 0.478246 -0.431846 10 1 0 1.788498 1.069843 -1.338131 11 6 0 3.126556 -0.051617 0.035608 12 1 0 3.393607 -0.973513 -0.495484 13 1 0 3.099860 -0.295177 1.099085 14 1 0 3.934186 0.659652 -0.139406 15 8 0 -1.870741 0.469019 0.306657 16 8 0 -2.448259 -0.486002 -0.572102 17 1 0 -2.067214 -1.312014 -0.238944 18 8 0 0.390001 -1.334797 -0.337780 19 8 0 -0.487264 -2.046617 0.551416 20 1 0 -0.030701 -2.890353 0.607834 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0847671 1.2630884 0.8595419 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 507.0013994931 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 = 506.9902064961 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p068.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000080 0.000006 0.000011 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.835498555 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -0.000005139 -0.000002589 0.000005237 2 6 -0.000010082 0.000011817 -0.000003359 3 1 0.000001362 -0.000001604 -0.000009112 4 1 0.000006432 0.000005495 0.000000532 5 6 0.000017423 -0.000049006 -0.000046994 6 1 0.000005740 0.000015838 0.000018370 7 6 0.000061519 -0.000071094 0.000039140 8 1 -0.000005115 -0.000009538 -0.000003752 9 6 -0.000053324 0.000007209 0.000019376 10 1 0.000011562 0.000012746 -0.000002278 11 6 -0.000011568 0.000038852 0.000003104 12 1 0.000005095 -0.000023418 -0.000014632 13 1 -0.000002715 0.000005943 -0.000016028 14 1 0.000000173 -0.000008757 0.000011687 15 8 0.000041684 -0.000050646 0.000105132 16 8 -0.000041932 0.000084997 -0.000079131 17 1 -0.000007510 -0.000008037 -0.000000194 18 8 -0.000064112 0.000091525 0.000013295 19 8 0.000048283 -0.000036657 -0.000045609 20 1 0.000002223 -0.000013077 0.000005216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105132 RMS 0.000034732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122041 RMS 0.000021011 Search for a local minimum. Step number 12 out of a maximum of 98 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 3 2 4 5 6 7 8 9 10 11 12 DE= -9.89D-07 DEPred=-8.35D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 8.94D-03 DXMaxT set to 1.92D-01 ITU= 0 1 1 1 -1 1 0 0 0 -1 1 0 Eigenvalues --- 0.00118 0.00286 0.00368 0.00481 0.00684 Eigenvalues --- 0.00947 0.01154 0.02357 0.04047 0.04612 Eigenvalues --- 0.04993 0.05063 0.05591 0.05712 0.06355 Eigenvalues --- 0.07156 0.07226 0.07780 0.09016 0.15618 Eigenvalues --- 0.15966 0.15985 0.15995 0.16002 0.16027 Eigenvalues --- 0.16057 0.16717 0.18140 0.19054 0.20349 Eigenvalues --- 0.20829 0.21615 0.23981 0.27824 0.29150 Eigenvalues --- 0.30792 0.31692 0.33320 0.33437 0.33782 Eigenvalues --- 0.34015 0.34038 0.34078 0.34305 0.34363 Eigenvalues --- 0.34838 0.35302 0.36455 0.37063 0.40103 Eigenvalues --- 0.44262 0.51148 0.52678 0.55351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.10235685D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41871 -0.30814 -0.24561 0.11061 0.02442 Iteration 1 RMS(Cart)= 0.00238492 RMS(Int)= 0.00000746 Iteration 2 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05756 0.00001 -0.00001 -0.00002 -0.00003 2.05752 R2 2.06124 0.00001 -0.00002 0.00001 -0.00001 2.06123 R3 2.05546 0.00001 -0.00004 0.00002 -0.00002 2.05544 R4 2.87119 0.00002 0.00007 0.00007 0.00014 2.87132 R5 2.06598 0.00002 -0.00002 0.00004 0.00002 2.06600 R6 2.90015 0.00001 -0.00019 0.00006 -0.00013 2.90002 R7 2.68013 -0.00002 0.00003 -0.00012 -0.00009 2.68004 R8 2.07100 0.00000 0.00001 -0.00001 0.00000 2.07100 R9 2.80457 0.00006 0.00002 0.00019 0.00021 2.80478 R10 2.72454 -0.00005 -0.00005 -0.00024 -0.00029 2.72425 R11 2.04634 0.00001 -0.00003 -0.00001 -0.00004 2.04630 R12 2.79977 0.00001 0.00000 -0.00001 0.00000 2.79977 R13 2.07291 0.00001 -0.00004 0.00002 -0.00001 2.07289 R14 2.06233 0.00001 -0.00001 0.00003 0.00002 2.06235 R15 2.06041 0.00000 -0.00006 -0.00003 -0.00009 2.06032 R16 2.68435 -0.00012 -0.00004 -0.00043 -0.00047 2.68388 R17 1.83068 0.00001 -0.00005 0.00007 0.00002 1.83070 R18 2.71684 0.00008 0.00052 0.00025 0.00078 2.71762 R19 1.81603 0.00001 -0.00003 -0.00001 -0.00004 1.81599 A1 1.89063 0.00000 -0.00002 0.00003 0.00000 1.89063 A2 1.90166 0.00000 -0.00001 0.00001 0.00000 1.90166 A3 1.93584 -0.00001 0.00016 -0.00009 0.00007 1.93591 A4 1.89293 0.00000 0.00001 -0.00002 0.00000 1.89293 A5 1.92589 0.00000 -0.00008 0.00001 -0.00007 1.92582 A6 1.91608 0.00000 -0.00006 0.00007 0.00000 1.91609 A7 1.93603 0.00000 -0.00007 -0.00006 -0.00013 1.93591 A8 1.93137 -0.00003 -0.00014 0.00001 -0.00013 1.93124 A9 1.83469 0.00000 0.00013 -0.00011 0.00002 1.83471 A10 1.90269 0.00001 0.00009 0.00005 0.00014 1.90283 A11 1.88819 -0.00001 -0.00005 -0.00007 -0.00012 1.88807 A12 1.97012 0.00003 0.00004 0.00017 0.00020 1.97032 A13 1.90636 0.00000 -0.00004 -0.00004 -0.00008 1.90628 A14 1.96010 -0.00002 0.00008 -0.00001 0.00008 1.96018 A15 1.97190 0.00003 0.00021 0.00018 0.00039 1.97229 A16 1.93516 0.00001 -0.00004 0.00001 -0.00003 1.93513 A17 1.86322 -0.00001 0.00004 -0.00014 -0.00010 1.86311 A18 1.82399 0.00000 -0.00026 -0.00001 -0.00027 1.82372 A19 2.06429 -0.00002 0.00001 -0.00010 -0.00009 2.06420 A20 2.11967 0.00001 -0.00001 0.00002 0.00001 2.11968 A21 2.08119 0.00001 0.00014 0.00013 0.00027 2.08146 A22 1.94098 0.00001 0.00000 0.00004 0.00003 1.94102 A23 1.94526 0.00000 -0.00004 -0.00006 -0.00010 1.94516 A24 1.94670 0.00000 0.00001 0.00004 0.00005 1.94675 A25 1.86522 -0.00001 -0.00010 -0.00011 -0.00021 1.86501 A26 1.86524 0.00000 0.00008 0.00006 0.00015 1.86539 A27 1.89666 0.00000 0.00005 0.00003 0.00008 1.89674 A28 1.91874 0.00001 0.00024 -0.00004 0.00020 1.91894 A29 1.77276 0.00000 0.00030 -0.00033 -0.00002 1.77273 A30 1.89245 0.00003 -0.00020 -0.00003 -0.00023 1.89222 A31 1.75291 0.00001 -0.00054 -0.00015 -0.00069 1.75223 D1 -1.09367 0.00000 -0.00006 0.00014 0.00008 -1.09358 D2 1.02048 -0.00001 -0.00009 0.00018 0.00009 1.02057 D3 -3.13060 0.00001 -0.00004 0.00031 0.00028 -3.13032 D4 3.09433 0.00000 -0.00008 0.00016 0.00008 3.09441 D5 -1.07471 -0.00001 -0.00011 0.00020 0.00009 -1.07462 D6 1.05740 0.00001 -0.00006 0.00033 0.00028 1.05767 D7 1.00890 0.00000 -0.00001 0.00014 0.00013 1.00903 D8 3.12304 -0.00001 -0.00003 0.00017 0.00014 3.12318 D9 -1.02803 0.00001 0.00001 0.00031 0.00032 -1.02771 D10 1.03624 0.00000 0.00026 -0.00042 -0.00016 1.03608 D11 -1.11813 0.00001 0.00028 -0.00040 -0.00011 -1.11824 D12 3.10715 0.00001 0.00041 -0.00051 -0.00010 3.10705 D13 -3.11318 -0.00001 0.00014 -0.00045 -0.00030 -3.11348 D14 1.01564 0.00000 0.00017 -0.00043 -0.00026 1.01538 D15 -1.04227 0.00000 0.00030 -0.00054 -0.00024 -1.04251 D16 -1.01446 0.00000 0.00016 -0.00039 -0.00023 -1.01469 D17 3.11436 0.00001 0.00019 -0.00038 -0.00018 3.11417 D18 1.05645 0.00001 0.00032 -0.00048 -0.00016 1.05628 D19 2.68644 0.00001 0.00029 0.00073 0.00102 2.68747 D20 0.61705 0.00001 0.00034 0.00088 0.00122 0.61827 D21 -1.48995 -0.00001 0.00023 0.00076 0.00099 -1.48896 D22 -0.45248 -0.00002 0.00048 -0.00139 -0.00091 -0.45339 D23 2.89361 -0.00003 -0.00030 -0.00168 -0.00198 2.89163 D24 -2.59064 -0.00001 0.00050 -0.00135 -0.00084 -2.59148 D25 0.75545 -0.00001 -0.00027 -0.00164 -0.00191 0.75354 D26 1.69120 0.00000 0.00062 -0.00118 -0.00056 1.69064 D27 -1.24590 -0.00001 -0.00016 -0.00147 -0.00163 -1.24753 D28 -1.40139 -0.00001 -0.00022 0.00013 -0.00009 -1.40148 D29 0.69442 0.00000 -0.00012 0.00010 -0.00002 0.69440 D30 2.74581 0.00001 -0.00027 0.00004 -0.00023 2.74558 D31 1.50591 -0.00002 -0.00112 -0.00248 -0.00360 1.50232 D32 -0.57350 -0.00001 -0.00097 -0.00232 -0.00328 -0.57679 D33 -2.69688 -0.00001 -0.00101 -0.00234 -0.00335 -2.70023 D34 -1.42926 -0.00002 -0.00189 -0.00274 -0.00463 -1.43389 D35 2.77451 -0.00001 -0.00173 -0.00258 -0.00432 2.77020 D36 0.65113 -0.00001 -0.00178 -0.00261 -0.00439 0.64675 D37 1.55882 -0.00001 -0.00107 -0.00009 -0.00116 1.55766 D38 -2.40669 -0.00002 -0.00365 -0.00464 -0.00829 -2.41498 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.011428 0.001800 NO RMS Displacement 0.002385 0.001200 NO Predicted change in Energy=-4.022685D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.551371 2.749286 0.003952 2 6 0 0.387560 2.325754 -0.348895 3 1 0 0.355484 2.280568 -1.438244 4 1 0 1.203698 2.982127 -0.055356 5 6 0 0.608989 0.938876 0.230964 6 1 0 0.690399 0.979719 1.320445 7 6 0 -0.545672 0.002408 -0.149635 8 1 0 -0.611840 -0.063496 -1.241576 9 6 0 -1.839461 0.437392 0.433312 10 1 0 -1.820516 1.025257 1.342506 11 6 0 -3.127661 -0.118198 -0.043052 12 1 0 -3.375011 -1.050679 0.479009 13 1 0 -3.091869 -0.351896 -1.108484 14 1 0 -3.951997 0.572709 0.135308 15 8 0 1.857882 0.514944 -0.290461 16 8 0 2.452972 -0.430937 0.586052 17 1 0 2.091156 -1.263586 0.247988 18 8 0 -0.364435 -1.342252 0.337486 19 8 0 0.532177 -2.030564 -0.551584 20 1 0 0.098549 -2.886368 -0.606807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088795 0.000000 3 H 1.766922 1.090757 0.000000 4 H 1.771440 1.087691 1.767493 0.000000 5 C 2.162303 1.519439 2.156538 2.147214 0.000000 6 H 2.531110 2.165692 3.068346 2.483132 1.093282 7 C 2.751175 2.511686 2.768142 3.456575 1.534624 8 H 3.076807 2.739378 2.543429 3.738865 2.159525 9 C 2.681116 3.022811 3.423128 3.996910 2.507456 10 H 2.524823 3.070461 3.747446 3.863836 2.673103 11 C 3.855119 4.292228 4.453418 5.326616 3.892947 12 H 4.757978 5.122760 5.356273 6.124839 4.460057 13 H 4.160406 4.455695 4.350040 5.538654 4.142048 14 H 4.039678 4.705250 4.893591 5.694105 4.576660 15 O 3.299010 2.333301 2.586897 2.563245 1.418216 16 O 4.413473 3.569230 3.981143 3.690677 2.324382 17 H 4.810993 4.017695 4.291500 4.348066 2.654798 18 O 4.109365 3.806690 4.098333 4.616668 2.482428 19 O 4.932511 4.363428 4.404911 5.081756 3.071784 20 H 5.705788 5.226496 5.239707 5.997056 3.949038 6 7 8 9 10 6 H 0.000000 7 C 2.155028 0.000000 8 H 3.057462 1.095928 0.000000 9 C 2.735199 1.484226 2.136163 0.000000 10 H 2.511425 2.213127 3.053484 1.082857 0.000000 11 C 4.200253 2.587000 2.787258 1.481574 2.221686 12 H 4.621481 3.083722 3.401479 2.138775 2.733421 13 H 4.688118 2.743728 2.500287 2.137437 3.085489 14 H 4.808539 3.465470 3.668407 2.137738 2.491051 15 O 2.043049 2.461625 2.709011 3.768316 4.056799 16 O 2.374015 3.117835 3.587243 4.382044 4.577710 17 H 2.853893 2.951900 3.311376 4.286890 4.662399 18 O 2.733209 1.441612 2.046916 2.313442 2.955561 19 O 3.548426 2.335871 2.377861 3.561670 4.296601 20 H 4.360185 2.994837 2.979294 3.985613 4.773201 11 12 13 14 15 11 C 0.000000 12 H 1.096928 0.000000 13 H 1.091348 1.757442 0.000000 14 H 1.090273 1.756824 1.772493 0.000000 15 O 5.031671 5.516016 5.091229 5.825745 0.000000 16 O 5.624681 5.861820 5.798532 6.498777 1.420246 17 H 5.350950 5.475189 5.434607 6.316991 1.872835 18 O 3.046068 3.027971 3.241995 4.071676 2.963476 19 O 4.160548 4.157934 4.032589 5.230359 2.881889 20 H 4.288241 4.076073 4.105362 5.377998 3.842427 16 17 18 19 20 16 O 0.000000 17 H 0.968763 0.000000 18 O 2.971543 2.458481 0.000000 19 O 2.746356 1.912586 1.438100 0.000000 20 H 3.604908 2.708242 1.868244 0.960980 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.487691 2.758176 0.011156 2 6 0 -0.440241 2.312725 0.366106 3 1 0 -0.402683 2.264020 1.455129 4 1 0 -1.271813 2.952123 0.078480 5 6 0 -0.633523 0.923577 -0.218366 6 1 0 -0.720307 0.966855 -1.307338 7 6 0 0.543004 0.011261 0.153835 8 1 0 0.615110 -0.057417 1.245230 9 6 0 1.824502 0.476861 -0.432599 10 1 0 1.788888 1.067699 -1.339363 11 6 0 3.126557 -0.052107 0.036342 12 1 0 3.392187 -0.976884 -0.490420 13 1 0 3.100309 -0.290676 1.100972 14 1 0 3.934765 0.657453 -0.142597 15 8 0 -1.870634 0.470252 0.306410 16 8 0 -2.448402 -0.485075 -0.571448 17 1 0 -2.066980 -1.310872 -0.238163 18 8 0 0.389357 -1.335156 -0.337895 19 8 0 -0.488232 -2.046475 0.552045 20 1 0 -0.035674 -2.892742 0.602111 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0846003 1.2631255 0.8595326 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 506.9992787832 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 = 506.9880858667 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p068.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000070 -0.000003 0.000237 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.835499114 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -0.000015280 -0.000007295 0.000014672 2 6 0.000011618 -0.000029074 -0.000010518 3 1 0.000001618 0.000002363 -0.000013477 4 1 0.000012057 0.000007473 0.000004126 5 6 0.000031710 0.000011662 0.000019585 6 1 -0.000009422 0.000007556 0.000025395 7 6 -0.000031461 -0.000090596 -0.000004304 8 1 -0.000012312 0.000000900 -0.000007422 9 6 -0.000002764 0.000037402 -0.000016863 10 1 0.000006959 0.000008480 0.000010910 11 6 0.000011491 0.000027049 0.000006577 12 1 0.000003044 -0.000027871 -0.000004554 13 1 -0.000007110 0.000007780 -0.000024190 14 1 -0.000007521 -0.000002009 0.000010794 15 8 -0.000010573 0.000042958 -0.000037036 16 8 0.000008782 0.000016780 0.000026732 17 1 -0.000006407 -0.000030414 -0.000004408 18 8 0.000048497 0.000013828 -0.000030276 19 8 -0.000029919 0.000044139 0.000049691 20 1 -0.000003007 -0.000041112 -0.000015434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090596 RMS 0.000023929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046347 RMS 0.000015964 Search for a local minimum. Step number 13 out of a maximum of 98 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 3 2 4 5 6 7 8 9 10 11 12 13 DE= -5.59D-07 DEPred=-4.02D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.35D-02 DXMaxT set to 1.92D-01 ITU= 0 0 1 1 1 -1 1 0 0 0 -1 1 0 Eigenvalues --- 0.00107 0.00244 0.00368 0.00412 0.00534 Eigenvalues --- 0.00970 0.01169 0.02367 0.04029 0.04607 Eigenvalues --- 0.05018 0.05067 0.05592 0.05718 0.06418 Eigenvalues --- 0.07158 0.07226 0.07764 0.09027 0.15558 Eigenvalues --- 0.15942 0.15991 0.16002 0.16010 0.16026 Eigenvalues --- 0.16054 0.16717 0.18358 0.19753 0.20785 Eigenvalues --- 0.21063 0.21624 0.23793 0.27980 0.29768 Eigenvalues --- 0.31701 0.33051 0.33400 0.33674 0.33872 Eigenvalues --- 0.34027 0.34068 0.34303 0.34312 0.34771 Eigenvalues --- 0.35033 0.35895 0.37082 0.38792 0.41093 Eigenvalues --- 0.43701 0.51273 0.52600 0.56067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.70848880D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41027 -0.25104 -0.13788 -0.05438 0.03302 Iteration 1 RMS(Cart)= 0.00254826 RMS(Int)= 0.00000672 Iteration 2 RMS(Cart)= 0.00000713 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 2.05752 0.00002 -0.00001 0.00001 -0.00001 2.05752 R2 2.06123 0.00001 -0.00001 0.00002 0.00001 2.06124 R3 2.05544 0.00001 -0.00002 0.00002 0.00000 2.05544 R4 2.87132 -0.00002 0.00009 -0.00002 0.00006 2.87139 R5 2.06600 0.00002 0.00000 0.00006 0.00006 2.06606 R6 2.90002 0.00004 -0.00012 0.00010 -0.00001 2.90000 R7 2.68004 -0.00001 -0.00002 -0.00008 -0.00010 2.67994 R8 2.07100 0.00001 0.00001 0.00001 0.00002 2.07103 R9 2.80478 0.00001 0.00009 0.00007 0.00017 2.80495 R10 2.72425 -0.00001 -0.00014 -0.00019 -0.00033 2.72392 R11 2.04630 0.00001 -0.00002 0.00001 -0.00002 2.04629 R12 2.79977 0.00000 0.00000 -0.00002 -0.00002 2.79975 R13 2.07289 0.00002 -0.00001 0.00004 0.00003 2.07292 R14 2.06235 0.00002 0.00001 0.00005 0.00006 2.06241 R15 2.06032 0.00001 -0.00005 -0.00003 -0.00009 2.06023 R16 2.68388 0.00002 -0.00019 -0.00009 -0.00028 2.68359 R17 1.83070 0.00003 0.00000 0.00004 0.00004 1.83074 R18 2.71762 -0.00004 0.00048 -0.00004 0.00044 2.71806 R19 1.81599 0.00004 -0.00002 0.00002 0.00000 1.81599 A1 1.89063 0.00001 -0.00001 0.00004 0.00003 1.89066 A2 1.90166 0.00001 0.00000 0.00002 0.00001 1.90168 A3 1.93591 -0.00003 0.00008 -0.00011 -0.00003 1.93588 A4 1.89293 0.00000 0.00000 0.00000 0.00001 1.89293 A5 1.92582 0.00001 -0.00005 0.00004 -0.00001 1.92580 A6 1.91609 0.00000 -0.00003 0.00002 -0.00001 1.91608 A7 1.93591 0.00001 -0.00007 -0.00005 -0.00012 1.93579 A8 1.93124 -0.00002 -0.00009 -0.00013 -0.00022 1.93103 A9 1.83471 -0.00001 0.00006 -0.00008 -0.00002 1.83470 A10 1.90283 0.00000 0.00009 0.00003 0.00012 1.90295 A11 1.88807 0.00000 -0.00007 0.00009 0.00002 1.88809 A12 1.97032 0.00002 0.00008 0.00013 0.00021 1.97053 A13 1.90628 0.00001 -0.00004 -0.00002 -0.00006 1.90622 A14 1.96018 -0.00005 0.00006 -0.00019 -0.00014 1.96005 A15 1.97229 0.00000 0.00021 0.00010 0.00031 1.97260 A16 1.93513 0.00000 -0.00002 -0.00007 -0.00008 1.93505 A17 1.86311 0.00000 -0.00001 0.00008 0.00006 1.86317 A18 1.82372 0.00003 -0.00021 0.00013 -0.00008 1.82364 A19 2.06420 -0.00001 -0.00004 -0.00010 -0.00014 2.06406 A20 2.11968 0.00000 0.00001 -0.00007 -0.00006 2.11962 A21 2.08146 0.00001 0.00015 0.00014 0.00029 2.08175 A22 1.94102 0.00000 0.00001 0.00001 0.00002 1.94104 A23 1.94516 0.00000 -0.00005 -0.00003 -0.00009 1.94507 A24 1.94675 0.00000 0.00002 0.00005 0.00007 1.94682 A25 1.86501 0.00000 -0.00012 -0.00012 -0.00024 1.86478 A26 1.86539 0.00000 0.00009 0.00008 0.00017 1.86556 A27 1.89674 0.00000 0.00005 0.00000 0.00005 1.89679 A28 1.91894 -0.00002 0.00015 0.00005 0.00021 1.91915 A29 1.77273 0.00002 0.00008 0.00026 0.00034 1.77308 A30 1.89222 0.00002 -0.00020 -0.00007 -0.00026 1.89196 A31 1.75223 0.00004 -0.00050 0.00005 -0.00045 1.75178 D1 -1.09358 0.00000 0.00002 0.00016 0.00018 -1.09341 D2 1.02057 0.00000 0.00002 0.00008 0.00010 1.02067 D3 -3.13032 0.00001 0.00010 0.00012 0.00022 -3.13010 D4 3.09441 0.00000 0.00001 0.00016 0.00017 3.09458 D5 -1.07462 0.00000 0.00001 0.00008 0.00009 -1.07453 D6 1.05767 0.00001 0.00009 0.00012 0.00021 1.05788 D7 1.00903 0.00000 0.00005 0.00012 0.00018 1.00920 D8 3.12318 -0.00001 0.00005 0.00004 0.00010 3.12328 D9 -1.02771 0.00000 0.00014 0.00008 0.00022 -1.02749 D10 1.03608 -0.00001 -0.00006 -0.00010 -0.00016 1.03591 D11 -1.11824 0.00001 -0.00006 0.00014 0.00008 -1.11816 D12 3.10705 0.00000 0.00002 0.00004 0.00007 3.10712 D13 -3.11348 -0.00002 -0.00015 -0.00022 -0.00038 -3.11386 D14 1.01538 0.00000 -0.00015 0.00001 -0.00013 1.01525 D15 -1.04251 -0.00001 -0.00007 -0.00008 -0.00015 -1.04266 D16 -1.01469 0.00000 -0.00013 0.00000 -0.00013 -1.01482 D17 3.11417 0.00002 -0.00012 0.00024 0.00011 3.11429 D18 1.05628 0.00001 -0.00004 0.00014 0.00010 1.05638 D19 2.68747 0.00000 0.00057 0.00007 0.00063 2.68810 D20 0.61827 0.00000 0.00065 0.00012 0.00077 0.61904 D21 -1.48896 -0.00002 0.00054 -0.00007 0.00048 -1.48848 D22 -0.45339 -0.00001 -0.00026 -0.00141 -0.00167 -0.45506 D23 2.89163 -0.00001 -0.00094 -0.00125 -0.00219 2.88944 D24 -2.59148 0.00000 -0.00024 -0.00119 -0.00143 -2.59291 D25 0.75354 0.00000 -0.00092 -0.00103 -0.00195 0.75159 D26 1.69064 -0.00002 -0.00010 -0.00132 -0.00142 1.68922 D27 -1.24753 -0.00002 -0.00078 -0.00116 -0.00194 -1.24947 D28 -1.40148 -0.00002 -0.00008 0.00032 0.00023 -1.40124 D29 0.69440 0.00000 -0.00002 0.00040 0.00038 0.69478 D30 2.74558 0.00002 -0.00014 0.00041 0.00028 2.74585 D31 1.50232 -0.00002 -0.00183 -0.00352 -0.00535 1.49696 D32 -0.57679 -0.00002 -0.00166 -0.00335 -0.00501 -0.58180 D33 -2.70023 -0.00002 -0.00170 -0.00337 -0.00507 -2.70531 D34 -1.43389 -0.00001 -0.00250 -0.00333 -0.00583 -1.43971 D35 2.77020 -0.00001 -0.00233 -0.00316 -0.00549 2.76471 D36 0.64675 -0.00001 -0.00237 -0.00318 -0.00555 0.64120 D37 1.55766 0.00000 -0.00075 -0.00010 -0.00085 1.55681 D38 -2.41498 0.00000 -0.00461 0.00155 -0.00306 -2.41804 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.014441 0.001800 NO RMS Displacement 0.002548 0.001200 NO Predicted change in Energy=-3.104225D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.552047 2.748600 0.003526 2 6 0 0.386895 2.325244 -0.349497 3 1 0 0.354437 2.279542 -1.438818 4 1 0 1.202926 2.982015 -0.056554 5 6 0 0.609005 0.938671 0.230917 6 1 0 0.690614 0.980141 1.320392 7 6 0 -0.545561 0.001865 -0.149108 8 1 0 -0.612019 -0.064237 -1.241032 9 6 0 -1.839304 0.437043 0.434018 10 1 0 -1.820071 1.023942 1.343820 11 6 0 -3.127712 -0.116850 -0.043732 12 1 0 -3.373374 -1.052776 0.472965 13 1 0 -3.093174 -0.344254 -1.110599 14 1 0 -3.952400 0.572188 0.139872 15 8 0 1.857939 0.515073 -0.290540 16 8 0 2.453375 -0.430745 0.585565 17 1 0 2.091289 -1.263536 0.248080 18 8 0 -0.364416 -1.342536 0.338246 19 8 0 0.532457 -2.030842 -0.550945 20 1 0 0.100175 -2.887487 -0.603647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088792 0.000000 3 H 1.766942 1.090762 0.000000 4 H 1.771447 1.087691 1.767501 0.000000 5 C 2.162312 1.519473 2.156561 2.147239 0.000000 6 H 2.530967 2.165659 3.068338 2.483131 1.093314 7 C 2.750981 2.511517 2.767880 3.456453 1.534616 8 H 3.076455 2.739030 2.542923 3.738538 2.159481 9 C 2.680607 3.022443 3.422691 3.996587 2.507409 10 H 2.525612 3.071059 3.748078 3.864402 2.673243 11 C 3.853192 4.290662 4.451328 5.325182 3.892635 12 H 4.757176 5.121239 5.353114 6.123925 4.459125 13 H 4.155038 4.451558 4.344888 5.534578 4.141460 14 H 4.039524 4.705546 4.894503 5.694140 4.577009 15 O 3.298962 2.333273 2.586969 2.563121 1.418164 16 O 4.413567 3.569336 3.981121 3.690917 2.324388 17 H 4.810849 4.017636 4.291349 4.348182 2.654652 18 O 4.109092 3.806582 4.098067 4.616727 2.482534 19 O 4.932206 4.363171 4.404477 5.081603 3.071674 20 H 5.706096 5.226793 5.240262 5.997201 3.949037 6 7 8 9 10 6 H 0.000000 7 C 2.155130 0.000000 8 H 3.057527 1.095939 0.000000 9 C 2.735160 1.484314 2.136189 0.000000 10 H 2.511176 2.213109 3.053683 1.082848 0.000000 11 C 4.200457 2.587026 2.786576 1.481566 2.221853 12 H 4.622433 3.081521 3.397069 2.138796 2.735671 13 H 4.688367 2.744921 2.500310 2.137394 3.084951 14 H 4.808080 3.466314 3.670160 2.137746 2.490060 15 O 2.043046 2.461746 2.709193 3.768379 4.056826 16 O 2.374426 3.117774 3.587119 4.382137 4.577489 17 H 2.854090 2.951606 3.311140 4.286736 4.661753 18 O 2.733593 1.441437 2.046820 2.313303 2.954713 19 O 3.548653 2.335700 2.377726 3.561722 4.296071 20 H 4.359942 2.995319 2.980640 3.986330 4.772761 11 12 13 14 15 11 C 0.000000 12 H 1.096942 0.000000 13 H 1.091380 1.757325 0.000000 14 H 1.090227 1.756909 1.772516 0.000000 15 O 5.031596 5.514320 5.091606 5.826538 0.000000 16 O 5.625218 5.860940 5.800746 6.499113 1.420097 17 H 5.351450 5.473348 5.437807 6.317259 1.872969 18 O 3.046969 3.025879 3.246820 4.071750 2.963940 19 O 4.161426 4.154579 4.037696 5.231342 2.882082 20 H 4.290592 4.073181 4.113698 5.380105 3.842549 16 17 18 19 20 16 O 0.000000 17 H 0.968784 0.000000 18 O 2.971948 2.458629 0.000000 19 O 2.746251 1.912370 1.438335 0.000000 20 H 3.603798 2.706879 1.868122 0.960981 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.490220 2.757230 0.010762 2 6 0 -0.438010 2.312671 0.366042 3 1 0 -0.400079 2.263782 1.455048 4 1 0 -1.269070 2.952916 0.078819 5 6 0 -0.632893 0.923755 -0.218535 6 1 0 -0.719875 0.967364 -1.307511 7 6 0 0.542953 0.010455 0.153371 8 1 0 0.615323 -0.058113 1.244766 9 6 0 1.824697 0.475228 -0.433406 10 1 0 1.789187 1.064828 -1.340969 11 6 0 3.126591 -0.052742 0.037080 12 1 0 3.390021 -0.981359 -0.484031 13 1 0 3.101324 -0.284639 1.103239 14 1 0 3.935628 0.654394 -0.147348 15 8 0 -1.870340 0.471736 0.306434 16 8 0 -2.449086 -0.483441 -0.570701 17 1 0 -2.067927 -1.309513 -0.237738 18 8 0 0.388511 -1.335757 -0.338160 19 8 0 -0.489791 -2.046221 0.552140 20 1 0 -0.039121 -2.893627 0.599952 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0847282 1.2630534 0.8595197 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 506.9975753236 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 = 506.9863818521 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p068.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000086 -0.000028 0.000324 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.835499544 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -0.000015197 -0.000007412 0.000014918 2 6 0.000029181 -0.000038203 -0.000011204 3 1 0.000001358 0.000004338 -0.000010420 4 1 0.000011772 0.000008863 0.000003626 5 6 0.000023148 0.000043236 0.000060755 6 1 -0.000014569 -0.000006514 0.000013894 7 6 -0.000095744 -0.000048646 -0.000025253 8 1 -0.000010585 0.000002495 0.000000710 9 6 0.000028489 0.000045578 -0.000033731 10 1 -0.000001988 0.000002379 0.000016474 11 6 0.000015312 0.000017577 0.000011768 12 1 0.000004684 -0.000025039 0.000000160 13 1 -0.000009557 0.000010619 -0.000025016 14 1 -0.000009789 -0.000000848 0.000007322 15 8 -0.000031535 0.000060165 -0.000127183 16 8 0.000043352 -0.000027008 0.000117086 17 1 -0.000019129 -0.000001376 -0.000030048 18 8 0.000139954 -0.000043298 -0.000071912 19 8 -0.000103312 0.000055219 0.000121309 20 1 0.000014153 -0.000052125 -0.000033254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139954 RMS 0.000045868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110896 RMS 0.000026869 Search for a local minimum. Step number 14 out of a maximum of 98 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 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -4.30D-07 DEPred=-3.10D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.44D-02 DXMaxT set to 1.92D-01 ITU= 0 0 0 1 1 1 -1 1 0 0 0 -1 1 0 Eigenvalues --- 0.00075 0.00166 0.00359 0.00371 0.00505 Eigenvalues --- 0.00981 0.01179 0.02476 0.04076 0.04619 Eigenvalues --- 0.05010 0.05125 0.05592 0.05720 0.06329 Eigenvalues --- 0.07159 0.07227 0.07762 0.09012 0.15603 Eigenvalues --- 0.15987 0.16002 0.16010 0.16016 0.16050 Eigenvalues --- 0.16096 0.16971 0.18636 0.19312 0.20562 Eigenvalues --- 0.21291 0.21624 0.24635 0.28148 0.30126 Eigenvalues --- 0.31770 0.33271 0.33425 0.33774 0.33916 Eigenvalues --- 0.34036 0.34072 0.34308 0.34334 0.34808 Eigenvalues --- 0.35451 0.35697 0.36955 0.39890 0.43928 Eigenvalues --- 0.51053 0.51767 0.52705 0.55141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.20430317D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.32011 -1.19757 -0.35293 0.19010 0.04029 Iteration 1 RMS(Cart)= 0.00552411 RMS(Int)= 0.00003323 Iteration 2 RMS(Cart)= 0.00003511 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05752 0.00002 0.00001 0.00002 0.00003 2.05755 R2 2.06124 0.00001 0.00003 0.00000 0.00003 2.06127 R3 2.05544 0.00002 0.00003 0.00000 0.00003 2.05546 R4 2.87139 -0.00003 0.00006 0.00007 0.00013 2.87151 R5 2.06606 0.00001 0.00010 0.00000 0.00010 2.06617 R6 2.90000 0.00005 0.00006 0.00008 0.00014 2.90015 R7 2.67994 0.00000 -0.00014 -0.00001 -0.00015 2.67979 R8 2.07103 0.00000 0.00002 0.00002 0.00004 2.07106 R9 2.80495 -0.00002 0.00024 0.00003 0.00027 2.80522 R10 2.72392 0.00005 -0.00041 -0.00003 -0.00044 2.72348 R11 2.04629 0.00002 0.00001 0.00000 0.00000 2.04629 R12 2.79975 0.00000 -0.00001 0.00001 -0.00001 2.79975 R13 2.07292 0.00002 0.00007 0.00003 0.00010 2.07302 R14 2.06241 0.00002 0.00009 0.00008 0.00017 2.06258 R15 2.06023 0.00001 -0.00008 -0.00007 -0.00015 2.06008 R16 2.68359 0.00008 -0.00038 0.00005 -0.00034 2.68326 R17 1.83074 0.00002 0.00009 -0.00003 0.00005 1.83079 R18 2.71806 -0.00011 0.00046 -0.00013 0.00033 2.71839 R19 1.81599 0.00004 0.00003 0.00002 0.00005 1.81604 A1 1.89066 0.00001 0.00006 0.00000 0.00005 1.89071 A2 1.90168 0.00001 0.00003 -0.00002 0.00001 1.90169 A3 1.93588 -0.00003 -0.00013 0.00006 -0.00007 1.93581 A4 1.89293 0.00000 0.00001 -0.00001 -0.00001 1.89293 A5 1.92580 0.00001 0.00002 -0.00001 0.00002 1.92582 A6 1.91608 0.00000 0.00002 -0.00002 -0.00001 1.91607 A7 1.93579 0.00001 -0.00017 0.00001 -0.00016 1.93563 A8 1.93103 0.00001 -0.00029 0.00004 -0.00025 1.93078 A9 1.83470 -0.00002 -0.00007 0.00011 0.00004 1.83474 A10 1.90295 -0.00001 0.00014 -0.00012 0.00002 1.90297 A11 1.88809 0.00001 0.00006 -0.00005 0.00001 1.88811 A12 1.97053 0.00001 0.00032 0.00002 0.00033 1.97087 A13 1.90622 0.00002 -0.00005 0.00000 -0.00004 1.90618 A14 1.96005 -0.00004 -0.00027 -0.00017 -0.00044 1.95961 A15 1.97260 -0.00002 0.00036 0.00002 0.00038 1.97299 A16 1.93505 0.00000 -0.00009 -0.00004 -0.00014 1.93491 A17 1.86317 0.00000 0.00010 0.00023 0.00033 1.86351 A18 1.82364 0.00004 -0.00003 -0.00003 -0.00006 1.82358 A19 2.06406 0.00000 -0.00025 -0.00005 -0.00030 2.06375 A20 2.11962 0.00000 -0.00002 -0.00014 -0.00016 2.11945 A21 2.08175 0.00000 0.00033 0.00014 0.00047 2.08222 A22 1.94104 0.00000 0.00004 -0.00004 0.00000 1.94104 A23 1.94507 0.00001 -0.00009 -0.00005 -0.00013 1.94494 A24 1.94682 0.00000 0.00009 0.00010 0.00019 1.94701 A25 1.86478 0.00000 -0.00026 -0.00018 -0.00045 1.86433 A26 1.86556 0.00000 0.00017 0.00018 0.00035 1.86591 A27 1.89679 -0.00001 0.00005 -0.00001 0.00004 1.89683 A28 1.91915 -0.00008 0.00017 -0.00001 0.00016 1.91931 A29 1.77308 -0.00006 0.00032 -0.00017 0.00014 1.77322 A30 1.89196 0.00008 -0.00024 0.00014 -0.00010 1.89186 A31 1.75178 0.00009 -0.00039 0.00011 -0.00027 1.75151 D1 -1.09341 0.00000 0.00029 0.00012 0.00041 -1.09299 D2 1.02067 0.00000 0.00016 0.00000 0.00016 1.02083 D3 -3.13010 0.00000 0.00034 0.00011 0.00045 -3.12965 D4 3.09458 0.00000 0.00029 0.00009 0.00038 3.09496 D5 -1.07453 0.00000 0.00016 -0.00003 0.00012 -1.07441 D6 1.05788 0.00000 0.00034 0.00008 0.00042 1.05830 D7 1.00920 0.00000 0.00026 0.00012 0.00038 1.00958 D8 3.12328 -0.00001 0.00013 0.00000 0.00013 3.12340 D9 -1.02749 0.00000 0.00031 0.00011 0.00042 -1.02708 D10 1.03591 -0.00001 -0.00012 -0.00045 -0.00057 1.03534 D11 -1.11816 0.00000 0.00022 -0.00028 -0.00006 -1.11823 D12 3.10712 0.00000 0.00020 -0.00014 0.00006 3.10718 D13 -3.11386 -0.00001 -0.00043 -0.00049 -0.00092 -3.11478 D14 1.01525 0.00000 -0.00008 -0.00033 -0.00041 1.01484 D15 -1.04266 0.00000 -0.00010 -0.00019 -0.00029 -1.04295 D16 -1.01482 0.00000 -0.00005 -0.00063 -0.00068 -1.01550 D17 3.11429 0.00002 0.00029 -0.00046 -0.00017 3.11412 D18 1.05638 0.00001 0.00028 -0.00032 -0.00005 1.05633 D19 2.68810 -0.00001 0.00071 0.00026 0.00096 2.68906 D20 0.61904 -0.00001 0.00090 0.00021 0.00112 0.62016 D21 -1.48848 -0.00001 0.00049 0.00039 0.00088 -1.48761 D22 -0.45506 -0.00001 -0.00327 -0.00111 -0.00438 -0.45943 D23 2.88944 0.00000 -0.00362 -0.00082 -0.00444 2.88500 D24 -2.59291 0.00000 -0.00295 -0.00096 -0.00391 -2.59682 D25 0.75159 0.00000 -0.00330 -0.00067 -0.00397 0.74762 D26 1.68922 -0.00003 -0.00301 -0.00119 -0.00420 1.68502 D27 -1.24947 -0.00002 -0.00336 -0.00090 -0.00426 -1.25373 D28 -1.40124 -0.00002 0.00042 -0.00031 0.00011 -1.40113 D29 0.69478 0.00000 0.00065 -0.00014 0.00051 0.69529 D30 2.74585 0.00002 0.00057 -0.00010 0.00047 2.74633 D31 1.49696 -0.00002 -0.00649 -0.00574 -0.01223 1.48473 D32 -0.58180 -0.00002 -0.00613 -0.00545 -0.01158 -0.59338 D33 -2.70531 -0.00002 -0.00619 -0.00547 -0.01166 -2.71697 D34 -1.43971 -0.00001 -0.00679 -0.00542 -0.01221 -1.45192 D35 2.76471 -0.00001 -0.00642 -0.00513 -0.01155 2.75315 D36 0.64120 -0.00001 -0.00648 -0.00516 -0.01164 0.62956 D37 1.55681 0.00001 -0.00107 0.00056 -0.00051 1.55630 D38 -2.41804 0.00000 -0.00429 0.00118 -0.00311 -2.42115 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.031557 0.001800 NO RMS Displacement 0.005525 0.001200 NO Predicted change in Energy=-4.676134D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.553298 2.747446 0.002022 2 6 0 0.385732 2.324328 -0.351107 3 1 0 0.352748 2.277489 -1.440380 4 1 0 1.201531 2.981897 -0.059254 5 6 0 0.608984 0.938433 0.230663 6 1 0 0.690720 0.981210 1.320132 7 6 0 -0.545344 0.000723 -0.148162 8 1 0 -0.612466 -0.065901 -1.240034 9 6 0 -1.838903 0.436350 0.435399 10 1 0 -1.819013 1.020580 1.346906 11 6 0 -3.127760 -0.114161 -0.045028 12 1 0 -3.369242 -1.057662 0.459836 13 1 0 -3.096331 -0.327555 -1.114974 14 1 0 -3.953391 0.570360 0.150380 15 8 0 1.858098 0.515247 -0.290477 16 8 0 2.453835 -0.430113 0.585629 17 1 0 2.091826 -1.263146 0.248580 18 8 0 -0.363988 -1.343070 0.340100 19 8 0 0.533020 -2.031879 -0.548847 20 1 0 0.102274 -2.889513 -0.598454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088810 0.000000 3 H 1.767004 1.090779 0.000000 4 H 1.771482 1.087705 1.767522 0.000000 5 C 2.162337 1.519540 2.156644 2.147303 0.000000 6 H 2.530728 2.165646 3.068386 2.483220 1.093368 7 C 2.750837 2.511420 2.767682 3.456426 1.534693 8 H 3.075895 2.738574 2.542293 3.738168 2.159531 9 C 2.679881 3.021930 3.422233 3.996090 2.507221 10 H 2.528401 3.073094 3.750378 3.866230 2.673558 11 C 3.849527 4.287720 4.447576 5.322456 3.891942 12 H 4.755836 5.118136 5.346706 6.122047 4.456814 13 H 4.143709 4.443055 4.334546 5.526177 4.140389 14 H 4.040092 4.707004 4.897718 5.694970 4.577902 15 O 3.298954 2.333305 2.587248 2.562988 1.418083 16 O 4.413653 3.569519 3.981255 3.691335 2.324306 17 H 4.810647 4.017506 4.291046 4.348307 2.654448 18 O 4.108827 3.806528 4.097837 4.616890 2.482722 19 O 4.932088 4.363179 4.404314 5.081787 3.071833 20 H 5.706632 5.227395 5.241134 5.997712 3.949349 6 7 8 9 10 6 H 0.000000 7 C 2.155249 0.000000 8 H 3.057644 1.095960 0.000000 9 C 2.734706 1.484456 2.136231 0.000000 10 H 2.510184 2.213045 3.054253 1.082850 0.000000 11 C 4.200510 2.587026 2.785152 1.481561 2.222147 12 H 4.623894 3.076400 3.387176 2.138832 2.740291 13 H 4.688748 2.747731 2.500738 2.137366 3.083807 14 H 4.806754 3.468198 3.674216 2.137815 2.487959 15 O 2.043026 2.462016 2.709811 3.768413 4.056788 16 O 2.374848 3.117555 3.587185 4.381887 4.576165 17 H 2.854550 2.951176 3.310976 4.286470 4.660085 18 O 2.734072 1.441204 2.046882 2.313178 2.952558 19 O 3.549176 2.335570 2.378013 3.561869 4.294583 20 H 4.360015 2.995936 2.982492 3.987278 4.771226 11 12 13 14 15 11 C 0.000000 12 H 1.096995 0.000000 13 H 1.091471 1.757147 0.000000 14 H 1.090147 1.757114 1.772547 0.000000 15 O 5.031419 5.510180 5.092787 5.828447 0.000000 16 O 5.625990 5.858145 5.805766 6.499456 1.419920 17 H 5.352612 5.469014 5.445327 6.317914 1.872937 18 O 3.049094 3.021149 3.257946 4.071980 2.964563 19 O 4.163266 4.146587 4.049372 5.233398 2.882782 20 H 4.294412 4.065351 4.130557 5.383297 3.843195 16 17 18 19 20 16 O 0.000000 17 H 0.968812 0.000000 18 O 2.972188 2.458819 0.000000 19 O 2.746310 1.912254 1.438509 0.000000 20 H 3.602851 2.705708 1.868092 0.961009 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.494890 2.755616 0.010130 2 6 0 -0.433911 2.312706 0.366031 3 1 0 -0.395338 2.263591 1.455020 4 1 0 -1.264027 2.954489 0.079458 5 6 0 -0.631687 0.924174 -0.218662 6 1 0 -0.718920 0.968245 -1.307653 7 6 0 0.542901 0.008894 0.152672 8 1 0 0.616013 -0.059321 1.244061 9 6 0 1.824919 0.472080 -0.435118 10 1 0 1.789374 1.058257 -1.344897 11 6 0 3.126642 -0.053644 0.038333 12 1 0 3.384920 -0.990717 -0.470179 13 1 0 3.104088 -0.270525 1.107801 14 1 0 3.937477 0.647903 -0.158641 15 8 0 -1.869787 0.474491 0.306555 16 8 0 -2.450099 -0.480306 -0.569671 17 1 0 -2.069950 -1.306785 -0.236479 18 8 0 0.386563 -1.336954 -0.338574 19 8 0 -0.492586 -2.046104 0.552218 20 1 0 -0.044446 -2.895015 0.597614 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0845943 1.2629842 0.8594981 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 506.9881368045 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 = 506.9769426439 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p068.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000195 -0.000065 0.000596 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.835500342 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -0.000005320 -0.000014905 0.000010989 2 6 0.000050671 -0.000055810 -0.000007631 3 1 0.000000327 0.000005424 0.000000203 4 1 0.000004757 0.000004444 0.000001611 5 6 -0.000008516 0.000068482 0.000110591 6 1 -0.000018709 -0.000019919 -0.000008504 7 6 -0.000154810 0.000056934 -0.000056463 8 1 -0.000000984 -0.000013601 0.000024088 9 6 0.000060659 0.000037146 -0.000049053 10 1 -0.000012945 -0.000006496 0.000013077 11 6 0.000007596 0.000003655 0.000014737 12 1 0.000012695 -0.000010463 0.000000080 13 1 -0.000010567 0.000014238 -0.000013718 14 1 -0.000002895 -0.000004124 0.000001053 15 8 -0.000060639 0.000108674 -0.000236986 16 8 0.000072980 -0.000102069 0.000189035 17 1 -0.000016751 0.000019317 -0.000025395 18 8 0.000200299 -0.000116943 -0.000086072 19 8 -0.000148249 0.000057033 0.000158026 20 1 0.000030400 -0.000031016 -0.000039666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236986 RMS 0.000071109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178851 RMS 0.000038736 Search for a local minimum. Step number 15 out of a maximum of 98 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -7.98D-07 DEPred=-4.68D-07 R= 1.71D+00 Trust test= 1.71D+00 RLast= 3.10D-02 DXMaxT set to 1.92D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 0 0 -1 1 0 Eigenvalues --- 0.00040 0.00148 0.00353 0.00372 0.00515 Eigenvalues --- 0.00972 0.01188 0.02518 0.04160 0.04628 Eigenvalues --- 0.05030 0.05121 0.05592 0.05723 0.06295 Eigenvalues --- 0.07157 0.07224 0.07801 0.08989 0.15632 Eigenvalues --- 0.15985 0.16002 0.16003 0.16035 0.16055 Eigenvalues --- 0.16107 0.16949 0.18453 0.19110 0.20453 Eigenvalues --- 0.21338 0.21624 0.24120 0.28114 0.30005 Eigenvalues --- 0.31760 0.33288 0.33436 0.33752 0.33895 Eigenvalues --- 0.34012 0.34073 0.34210 0.34319 0.34602 Eigenvalues --- 0.34978 0.35935 0.37109 0.39923 0.43469 Eigenvalues --- 0.49227 0.51276 0.53243 0.64852 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.10515434D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.64625 -1.57607 -0.79335 0.63930 0.08387 Iteration 1 RMS(Cart)= 0.01002039 RMS(Int)= 0.00011573 Iteration 2 RMS(Cart)= 0.00012146 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05755 0.00000 0.00008 -0.00001 0.00007 2.05762 R2 2.06127 0.00000 0.00006 -0.00001 0.00006 2.06133 R3 2.05546 0.00001 0.00006 0.00000 0.00006 2.05553 R4 2.87151 -0.00007 0.00010 -0.00008 0.00001 2.87153 R5 2.06617 -0.00001 0.00016 -0.00004 0.00012 2.06629 R6 2.90015 0.00003 0.00036 -0.00005 0.00031 2.90046 R7 2.67979 0.00002 -0.00020 0.00008 -0.00012 2.67967 R8 2.07106 -0.00002 0.00006 -0.00006 0.00001 2.07107 R9 2.80522 -0.00005 0.00030 0.00002 0.00031 2.80553 R10 2.72348 0.00011 -0.00052 0.00013 -0.00039 2.72309 R11 2.04629 0.00001 0.00004 -0.00001 0.00003 2.04632 R12 2.79975 -0.00001 -0.00001 0.00002 0.00001 2.79975 R13 2.07302 0.00001 0.00018 0.00000 0.00018 2.07320 R14 2.06258 0.00001 0.00027 0.00007 0.00034 2.06292 R15 2.06008 0.00000 -0.00018 -0.00010 -0.00028 2.05980 R16 2.68326 0.00018 -0.00022 0.00023 0.00001 2.68326 R17 1.83079 0.00000 0.00008 -0.00001 0.00007 1.83086 R18 2.71839 -0.00016 -0.00006 0.00000 -0.00005 2.71834 R19 1.81604 0.00002 0.00012 -0.00002 0.00010 1.81615 A1 1.89071 0.00001 0.00009 0.00000 0.00009 1.89080 A2 1.90169 0.00001 0.00002 0.00001 0.00004 1.90173 A3 1.93581 -0.00003 -0.00019 -0.00004 -0.00023 1.93558 A4 1.89293 0.00000 -0.00001 0.00002 0.00001 1.89294 A5 1.92582 0.00001 0.00009 0.00001 0.00010 1.92591 A6 1.91607 0.00000 0.00000 0.00001 0.00000 1.91607 A7 1.93563 0.00000 -0.00017 0.00004 -0.00013 1.93550 A8 1.93078 0.00004 -0.00032 0.00005 -0.00027 1.93051 A9 1.83474 -0.00003 0.00003 -0.00008 -0.00005 1.83469 A10 1.90297 -0.00002 -0.00008 0.00003 -0.00005 1.90292 A11 1.88811 0.00002 0.00013 0.00001 0.00013 1.88824 A12 1.97087 -0.00001 0.00042 -0.00005 0.00037 1.97124 A13 1.90618 0.00002 -0.00002 0.00006 0.00004 1.90622 A14 1.95961 -0.00002 -0.00081 0.00019 -0.00062 1.95898 A15 1.97299 -0.00006 0.00035 -0.00021 0.00014 1.97312 A16 1.93491 0.00000 -0.00021 0.00016 -0.00005 1.93486 A17 1.86351 0.00000 0.00062 -0.00017 0.00045 1.86395 A18 1.82358 0.00005 0.00014 -0.00004 0.00010 1.82368 A19 2.06375 0.00001 -0.00044 -0.00001 -0.00045 2.06331 A20 2.11945 0.00000 -0.00028 -0.00012 -0.00040 2.11905 A21 2.08222 -0.00001 0.00058 0.00010 0.00068 2.08290 A22 1.94104 -0.00002 -0.00002 -0.00012 -0.00013 1.94091 A23 1.94494 0.00001 -0.00014 -0.00005 -0.00020 1.94474 A24 1.94701 0.00001 0.00028 0.00012 0.00040 1.94742 A25 1.86433 0.00001 -0.00059 -0.00019 -0.00078 1.86354 A26 1.86591 0.00001 0.00047 0.00026 0.00072 1.86663 A27 1.89683 -0.00001 -0.00001 -0.00001 -0.00002 1.89681 A28 1.91931 -0.00013 0.00009 -0.00020 -0.00010 1.91920 A29 1.77322 -0.00007 0.00023 -0.00018 0.00005 1.77327 A30 1.89186 0.00007 0.00005 -0.00007 -0.00002 1.89185 A31 1.75151 0.00010 0.00013 -0.00007 0.00007 1.75158 D1 -1.09299 0.00000 0.00063 -0.00011 0.00053 -1.09247 D2 1.02083 0.00001 0.00020 -0.00001 0.00019 1.02102 D3 -3.12965 -0.00001 0.00055 -0.00009 0.00046 -3.12919 D4 3.09496 0.00000 0.00058 -0.00008 0.00050 3.09545 D5 -1.07441 0.00001 0.00015 0.00002 0.00017 -1.07424 D6 1.05830 0.00000 0.00050 -0.00006 0.00043 1.05873 D7 1.00958 0.00000 0.00054 -0.00011 0.00042 1.01001 D8 3.12340 0.00000 0.00011 -0.00001 0.00009 3.12350 D9 -1.02708 -0.00001 0.00045 -0.00009 0.00036 -1.02671 D10 1.03534 -0.00001 -0.00075 0.00020 -0.00055 1.03479 D11 -1.11823 -0.00001 0.00009 -0.00018 -0.00009 -1.11832 D12 3.10718 -0.00002 0.00024 -0.00012 0.00012 3.10730 D13 -3.11478 0.00001 -0.00122 0.00030 -0.00092 -3.11570 D14 1.01484 0.00001 -0.00039 -0.00008 -0.00046 1.01438 D15 -1.04295 -0.00001 -0.00024 -0.00001 -0.00025 -1.04319 D16 -1.01550 0.00001 -0.00085 0.00030 -0.00055 -1.01605 D17 3.11412 0.00001 -0.00001 -0.00008 -0.00009 3.11403 D18 1.05633 0.00000 0.00014 -0.00002 0.00012 1.05646 D19 2.68906 -0.00002 0.00081 -0.00070 0.00010 2.68917 D20 0.62016 -0.00002 0.00093 -0.00071 0.00022 0.62037 D21 -1.48761 0.00000 0.00067 -0.00072 -0.00005 -1.48765 D22 -0.45943 0.00001 -0.00669 -0.00090 -0.00759 -0.46702 D23 2.88500 0.00002 -0.00596 -0.00076 -0.00672 2.87828 D24 -2.59682 -0.00001 -0.00594 -0.00122 -0.00716 -2.60398 D25 0.74762 0.00000 -0.00521 -0.00108 -0.00629 0.74133 D26 1.68502 -0.00004 -0.00664 -0.00107 -0.00771 1.67731 D27 -1.25373 -0.00003 -0.00591 -0.00094 -0.00684 -1.26057 D28 -1.40113 0.00000 0.00030 0.00048 0.00077 -1.40036 D29 0.69529 0.00000 0.00090 0.00031 0.00120 0.69649 D30 2.74633 0.00002 0.00100 0.00039 0.00140 2.74772 D31 1.48473 -0.00002 -0.01774 -0.00632 -0.02406 1.46067 D32 -0.59338 -0.00002 -0.01689 -0.00597 -0.02286 -0.61623 D33 -2.71697 -0.00002 -0.01698 -0.00599 -0.02297 -2.73994 D34 -1.45192 -0.00001 -0.01689 -0.00617 -0.02306 -1.47498 D35 2.75315 -0.00001 -0.01603 -0.00582 -0.02185 2.73131 D36 0.62956 0.00000 -0.01612 -0.00584 -0.02197 0.60760 D37 1.55630 0.00000 -0.00003 -0.00009 -0.00012 1.55618 D38 -2.42115 0.00001 0.00100 -0.00057 0.00043 -2.42073 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.056994 0.001800 NO RMS Displacement 0.010023 0.001200 NO Predicted change in Energy=-5.428716D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.554849 2.745595 -0.001037 2 6 0 0.384261 2.322621 -0.354240 3 1 0 0.350476 2.273807 -1.443432 4 1 0 1.199826 2.981324 -0.064172 5 6 0 0.608872 0.937969 0.229980 6 1 0 0.690878 0.982939 1.319404 7 6 0 -0.545303 -0.001083 -0.146653 8 1 0 -0.613359 -0.069215 -1.238379 9 6 0 -1.838477 0.435599 0.437394 10 1 0 -1.817572 1.015342 1.351755 11 6 0 -3.127974 -0.109912 -0.047016 12 1 0 -3.360399 -1.067155 0.435961 13 1 0 -3.102938 -0.297395 -1.122158 14 1 0 -3.955784 0.565015 0.170466 15 8 0 1.858104 0.514949 -0.290840 16 8 0 2.454812 -0.428405 0.586771 17 1 0 2.093286 -1.262359 0.251381 18 8 0 -0.363280 -1.343755 0.343825 19 8 0 0.534415 -2.033443 -0.543700 20 1 0 0.104036 -2.891376 -0.592381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088847 0.000000 3 H 1.767117 1.090808 0.000000 4 H 1.771564 1.087739 1.767578 0.000000 5 C 2.162204 1.519547 2.156742 2.147336 0.000000 6 H 2.530288 2.165606 3.068465 2.483316 1.093431 7 C 2.750552 2.511330 2.767521 3.456448 1.534859 8 H 3.075321 2.738216 2.541805 3.737940 2.159710 9 C 2.678807 3.021274 3.421700 3.995444 2.506973 10 H 2.533435 3.076925 3.754628 3.869707 2.674321 11 C 3.844087 4.283385 4.442038 5.318447 3.890860 12 H 4.753856 5.112483 5.335236 6.118495 4.451748 13 H 4.124252 4.428852 4.317448 5.512088 4.139074 14 H 4.043600 4.711739 4.905967 5.698589 4.580253 15 O 3.298805 2.333219 2.587468 2.562756 1.418021 16 O 4.413373 3.569430 3.981445 3.691202 2.324172 17 H 4.810409 4.017415 4.291182 4.348183 2.654316 18 O 4.108335 3.806366 4.097619 4.616933 2.482802 19 O 4.931551 4.362767 4.404061 5.081399 3.071387 20 H 5.706073 5.226949 5.240623 5.997363 3.949053 6 7 8 9 10 6 H 0.000000 7 C 2.155404 0.000000 8 H 3.057829 1.095965 0.000000 9 C 2.734074 1.484622 2.136345 0.000000 10 H 2.508868 2.212920 3.055354 1.082864 0.000000 11 C 4.200602 2.586882 2.782856 1.481566 2.222590 12 H 4.625603 3.066059 3.368313 2.138813 2.748779 13 H 4.689725 2.753344 2.502714 2.137368 3.081507 14 H 4.804809 3.471658 3.682241 2.137986 2.483986 15 O 2.043115 2.462406 2.710573 3.768466 4.056983 16 O 2.374891 3.117885 3.588017 4.381912 4.574153 17 H 2.854608 2.951508 3.311934 4.286773 4.657635 18 O 2.734320 1.440996 2.047037 2.313236 2.948937 19 O 3.548831 2.335365 2.378689 3.562209 4.291816 20 H 4.360003 2.995682 2.982710 3.987801 4.768091 11 12 13 14 15 11 C 0.000000 12 H 1.097089 0.000000 13 H 1.091653 1.756859 0.000000 14 H 1.089997 1.757541 1.772561 0.000000 15 O 5.030991 5.501279 5.095383 5.832375 0.000000 16 O 5.627666 5.852130 5.816029 6.500456 1.419922 17 H 5.355252 5.460298 5.460632 6.319579 1.873003 18 O 3.052648 3.011266 3.278674 4.071798 2.965152 19 O 4.166505 4.130742 4.071709 5.236784 2.882776 20 H 4.298820 4.048158 4.158615 5.386159 3.843271 16 17 18 19 20 16 O 0.000000 17 H 0.968849 0.000000 18 O 2.972967 2.459652 0.000000 19 O 2.746277 1.912276 1.438481 0.000000 20 H 3.603162 2.706057 1.868153 0.961064 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.501824 2.752996 0.008729 2 6 0 -0.427768 2.312611 0.365810 3 1 0 -0.388104 2.263464 1.454789 4 1 0 -1.256559 2.956547 0.080105 5 6 0 -0.629706 0.924599 -0.218712 6 1 0 -0.717514 0.969020 -1.307706 7 6 0 0.543156 0.006476 0.151741 8 1 0 0.617450 -0.061362 1.243079 9 6 0 1.825441 0.467243 -0.437785 10 1 0 1.789750 1.047311 -1.351482 11 6 0 3.126901 -0.055026 0.040205 12 1 0 3.374569 -1.007434 -0.444752 13 1 0 3.110225 -0.243881 1.115268 14 1 0 3.941229 0.635115 -0.180406 15 8 0 -1.868596 0.478350 0.307401 16 8 0 -2.451977 -0.474984 -0.568384 17 1 0 -2.073733 -1.302484 -0.235452 18 8 0 0.383461 -1.338868 -0.339194 19 8 0 -0.497399 -2.045636 0.551757 20 1 0 -0.051190 -2.895598 0.597645 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0848074 1.2627163 0.8594781 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 506.9761003804 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 = 506.9649051956 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p068.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000357 -0.000118 0.000943 Ang= 0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.835501633 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 0.000010616 -0.000013211 -0.000004314 2 6 0.000046613 -0.000031276 0.000006277 3 1 -0.000000954 0.000004606 0.000020357 4 1 -0.000013270 -0.000005961 -0.000005251 5 6 -0.000057832 0.000093556 0.000100694 6 1 -0.000011675 -0.000036219 -0.000045845 7 6 -0.000155399 0.000185863 -0.000065076 8 1 0.000009477 -0.000026178 0.000048806 9 6 0.000080805 0.000002601 -0.000045295 10 1 -0.000019211 -0.000016302 -0.000003701 11 6 -0.000010533 -0.000011641 0.000011553 12 1 0.000023256 0.000016636 -0.000006650 13 1 -0.000007080 0.000015331 0.000009946 14 1 0.000013398 -0.000010760 -0.000008144 15 8 -0.000066054 0.000070810 -0.000220838 16 8 0.000070349 -0.000142200 0.000174793 17 1 -0.000005726 0.000052058 -0.000013790 18 8 0.000202767 -0.000165705 -0.000058062 19 8 -0.000163744 -0.000001895 0.000139668 20 1 0.000054198 0.000019885 -0.000035127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220838 RMS 0.000076038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185950 RMS 0.000042724 Search for a local minimum. Step number 16 out of a maximum of 98 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.29D-06 DEPred=-5.43D-07 R= 2.38D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-02 DXNew= 3.2254D-01 1.7574D-01 Trust test= 2.38D+00 RLast= 5.86D-02 DXMaxT set to 1.92D-01 ITU= 1 0 0 0 0 1 1 1 -1 1 0 0 0 -1 1 0 Eigenvalues --- 0.00025 0.00144 0.00343 0.00370 0.00513 Eigenvalues --- 0.00955 0.01186 0.02536 0.04163 0.04633 Eigenvalues --- 0.05057 0.05146 0.05594 0.05722 0.06404 Eigenvalues --- 0.07154 0.07223 0.07892 0.08997 0.15649 Eigenvalues --- 0.15970 0.16000 0.16002 0.16046 0.16052 Eigenvalues --- 0.16139 0.17042 0.17835 0.19010 0.20442 Eigenvalues --- 0.21392 0.21612 0.24235 0.28179 0.29589 Eigenvalues --- 0.31466 0.33050 0.33335 0.33489 0.33834 Eigenvalues --- 0.33951 0.34065 0.34098 0.34322 0.34451 Eigenvalues --- 0.34898 0.36259 0.37106 0.40236 0.43058 Eigenvalues --- 0.46492 0.51333 0.52941 0.68357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.44713789D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.38657 -1.90426 -0.61444 1.43957 -0.30743 Iteration 1 RMS(Cart)= 0.01035300 RMS(Int)= 0.00012772 Iteration 2 RMS(Cart)= 0.00013334 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05762 -0.00002 0.00008 -0.00003 0.00004 2.05766 R2 2.06133 -0.00002 0.00005 -0.00005 0.00000 2.06133 R3 2.05553 -0.00001 0.00007 -0.00006 0.00001 2.05554 R4 2.87153 -0.00006 -0.00008 -0.00003 -0.00010 2.87142 R5 2.06629 -0.00005 0.00005 -0.00009 -0.00004 2.06625 R6 2.90046 -0.00002 0.00034 -0.00022 0.00012 2.90058 R7 2.67967 0.00003 0.00000 0.00004 0.00004 2.67971 R8 2.07107 -0.00005 -0.00003 -0.00007 -0.00010 2.07097 R9 2.80553 -0.00009 0.00017 -0.00018 -0.00001 2.80552 R10 2.72309 0.00016 -0.00003 0.00025 0.00022 2.72331 R11 2.04632 -0.00001 0.00004 -0.00005 -0.00002 2.04630 R12 2.79975 -0.00002 0.00003 -0.00006 -0.00003 2.79973 R13 2.07320 -0.00002 0.00016 -0.00007 0.00009 2.07329 R14 2.06292 -0.00001 0.00032 0.00000 0.00033 2.06325 R15 2.05980 -0.00002 -0.00024 -0.00011 -0.00036 2.05944 R16 2.68326 0.00019 0.00035 0.00009 0.00045 2.68371 R17 1.83086 -0.00004 0.00003 -0.00004 -0.00001 1.83085 R18 2.71834 -0.00014 -0.00051 0.00000 -0.00051 2.71783 R19 1.81615 -0.00004 0.00010 -0.00009 0.00001 1.81616 A1 1.89080 0.00000 0.00007 -0.00005 0.00002 1.89082 A2 1.90173 0.00000 0.00003 0.00001 0.00004 1.90177 A3 1.93558 -0.00001 -0.00024 0.00002 -0.00022 1.93536 A4 1.89294 0.00000 0.00001 -0.00001 0.00000 1.89294 A5 1.92591 0.00001 0.00012 -0.00002 0.00010 1.92602 A6 1.91607 0.00001 0.00002 0.00004 0.00005 1.91613 A7 1.93550 0.00000 0.00000 0.00011 0.00011 1.93561 A8 1.93051 0.00006 -0.00003 0.00015 0.00011 1.93062 A9 1.83469 0.00000 -0.00007 0.00021 0.00015 1.83484 A10 1.90292 -0.00002 -0.00017 -0.00006 -0.00023 1.90269 A11 1.88824 0.00002 0.00011 -0.00009 0.00003 1.88827 A12 1.97124 -0.00005 0.00017 -0.00032 -0.00016 1.97108 A13 1.90622 0.00002 0.00012 0.00008 0.00021 1.90643 A14 1.95898 0.00002 -0.00046 0.00009 -0.00037 1.95861 A15 1.97312 -0.00007 -0.00024 -0.00013 -0.00038 1.97275 A16 1.93486 -0.00001 0.00009 0.00004 0.00012 1.93498 A17 1.86395 0.00000 0.00035 -0.00008 0.00027 1.86423 A18 1.82368 0.00004 0.00018 -0.00001 0.00017 1.82385 A19 2.06331 0.00002 -0.00033 0.00003 -0.00030 2.06301 A20 2.11905 -0.00001 -0.00040 -0.00014 -0.00055 2.11851 A21 2.08290 -0.00001 0.00046 0.00015 0.00061 2.08350 A22 1.94091 -0.00002 -0.00021 -0.00011 -0.00031 1.94059 A23 1.94474 0.00001 -0.00014 -0.00006 -0.00020 1.94454 A24 1.94742 0.00000 0.00039 0.00005 0.00045 1.94786 A25 1.86354 0.00001 -0.00065 -0.00012 -0.00076 1.86278 A26 1.86663 0.00001 0.00067 0.00023 0.00091 1.86753 A27 1.89681 -0.00001 -0.00008 0.00000 -0.00008 1.89673 A28 1.91920 -0.00011 -0.00040 0.00008 -0.00032 1.91888 A29 1.77327 -0.00007 -0.00040 0.00018 -0.00022 1.77305 A30 1.89185 0.00006 0.00025 0.00000 0.00026 1.89210 A31 1.75158 0.00010 0.00053 0.00013 0.00066 1.75223 D1 -1.09247 0.00000 0.00034 -0.00030 0.00003 -1.09243 D2 1.02102 0.00001 0.00010 -0.00020 -0.00010 1.02092 D3 -3.12919 -0.00002 0.00024 -0.00038 -0.00013 -3.12933 D4 3.09545 0.00000 0.00033 -0.00025 0.00008 3.09553 D5 -1.07424 0.00002 0.00009 -0.00015 -0.00005 -1.07430 D6 1.05873 -0.00002 0.00023 -0.00032 -0.00009 1.05864 D7 1.01001 0.00000 0.00023 -0.00025 -0.00002 1.00999 D8 3.12350 0.00001 0.00000 -0.00015 -0.00016 3.12334 D9 -1.02671 -0.00002 0.00014 -0.00033 -0.00019 -1.02690 D10 1.03479 0.00001 -0.00033 0.00037 0.00003 1.03482 D11 -1.11832 -0.00001 -0.00022 0.00020 -0.00002 -1.11834 D12 3.10730 -0.00002 0.00003 0.00025 0.00028 3.10757 D13 -3.11570 0.00003 -0.00047 0.00057 0.00010 -3.11561 D14 1.01438 0.00002 -0.00036 0.00040 0.00004 1.01442 D15 -1.04319 0.00000 -0.00010 0.00044 0.00034 -1.04285 D16 -1.01605 0.00001 -0.00033 0.00021 -0.00013 -1.01618 D17 3.11403 -0.00001 -0.00022 0.00004 -0.00018 3.11385 D18 1.05646 -0.00002 0.00003 0.00009 0.00012 1.05657 D19 2.68917 -0.00002 -0.00076 0.00000 -0.00076 2.68840 D20 0.62037 -0.00003 -0.00078 -0.00021 -0.00098 0.61939 D21 -1.48765 0.00002 -0.00075 0.00013 -0.00062 -1.48827 D22 -0.46702 0.00002 -0.00665 -0.00064 -0.00728 -0.47430 D23 2.87828 0.00003 -0.00515 -0.00090 -0.00605 2.87224 D24 -2.60398 -0.00001 -0.00655 -0.00083 -0.00738 -2.61136 D25 0.74133 0.00000 -0.00505 -0.00110 -0.00614 0.73518 D26 1.67731 -0.00003 -0.00709 -0.00076 -0.00784 1.66947 D27 -1.26057 -0.00002 -0.00559 -0.00102 -0.00661 -1.26718 D28 -1.40036 0.00001 0.00073 -0.00081 -0.00008 -1.40044 D29 0.69649 -0.00001 0.00097 -0.00083 0.00013 0.69663 D30 2.74772 0.00000 0.00131 -0.00083 0.00048 2.74820 D31 1.46067 -0.00001 -0.02208 -0.00396 -0.02604 1.43463 D32 -0.61623 -0.00001 -0.02103 -0.00371 -0.02474 -0.64097 D33 -2.73994 -0.00001 -0.02110 -0.00371 -0.02481 -2.76475 D34 -1.47498 0.00000 -0.02047 -0.00421 -0.02469 -1.49967 D35 2.73131 0.00000 -0.01943 -0.00396 -0.02339 2.70792 D36 0.60760 0.00000 -0.01950 -0.00396 -0.02345 0.58414 D37 1.55618 0.00000 0.00070 0.00001 0.00071 1.55688 D38 -2.42073 0.00001 0.00312 0.00106 0.00417 -2.41655 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.057850 0.001800 NO RMS Displacement 0.010355 0.001200 NO Predicted change in Energy=-4.160330D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.555931 2.744367 -0.004462 2 6 0 0.383243 2.321324 -0.357482 3 1 0 0.348902 2.270649 -1.446573 4 1 0 1.198630 2.980936 -0.068960 5 6 0 0.608676 0.937863 0.229093 6 1 0 0.691155 0.984692 1.318382 7 6 0 -0.545339 -0.002453 -0.145124 8 1 0 -0.614161 -0.072818 -1.236604 9 6 0 -1.838107 0.435143 0.439129 10 1 0 -1.816541 1.010754 1.356071 11 6 0 -3.127931 -0.106329 -0.048887 12 1 0 -3.349763 -1.077401 0.411029 13 1 0 -3.109896 -0.266782 -1.128707 14 1 0 -3.958346 0.557239 0.191469 15 8 0 1.857749 0.514148 -0.291604 16 8 0 2.455348 -0.426777 0.588390 17 1 0 2.094361 -1.261714 0.254875 18 8 0 -0.362102 -1.343999 0.348322 19 8 0 0.535344 -2.035259 -0.537794 20 1 0 0.103742 -2.892520 -0.587634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088869 0.000000 3 H 1.767149 1.090810 0.000000 4 H 1.771612 1.087746 1.767587 0.000000 5 C 2.162017 1.519492 2.156770 2.147331 0.000000 6 H 2.530137 2.165621 3.068517 2.483392 1.093410 7 C 2.750440 2.511434 2.767748 3.456565 1.534921 8 H 3.075402 2.738537 2.542325 3.738318 2.159878 9 C 2.678296 3.021036 3.421690 3.995121 2.506709 10 H 2.538819 3.081056 3.759161 3.873446 2.675270 11 C 3.839743 4.279844 4.437557 5.315142 3.889709 12 H 4.752268 5.106591 5.323556 6.114604 4.445630 13 H 4.105324 4.415325 4.301497 5.498558 4.137942 14 H 4.049487 4.718340 4.916436 5.704081 4.583010 15 O 3.298814 2.333322 2.587637 2.563016 1.418042 16 O 4.413097 3.569363 3.981745 3.691064 2.324120 17 H 4.810404 4.017594 4.291752 4.348250 2.654442 18 O 4.108134 3.806348 4.097908 4.616825 2.482643 19 O 4.931547 4.362965 4.404712 5.081532 3.071310 20 H 5.705239 5.226399 5.239865 5.997106 3.948902 6 7 8 9 10 6 H 0.000000 7 C 2.155278 0.000000 8 H 3.057798 1.095909 0.000000 9 C 2.733542 1.484618 2.136387 0.000000 10 H 2.508114 2.212720 3.056438 1.082856 0.000000 11 C 4.200615 2.586471 2.780438 1.481552 2.222954 12 H 4.626503 3.054441 3.347746 2.138617 2.757584 13 H 4.690673 2.759394 2.505585 2.137348 3.078797 14 H 4.803176 3.474934 3.690520 2.138143 2.479779 15 O 2.043137 2.462350 2.710700 3.768231 4.057321 16 O 2.374344 3.118047 3.588561 4.381659 4.572184 17 H 2.854185 2.951907 3.312714 4.286907 4.655308 18 O 2.733709 1.441114 2.047297 2.313478 2.945473 19 O 3.548207 2.335459 2.379259 3.562378 4.289090 20 H 4.360129 2.994930 2.981151 3.987274 4.764559 11 12 13 14 15 11 C 0.000000 12 H 1.097139 0.000000 13 H 1.091826 1.756539 0.000000 14 H 1.089809 1.758019 1.772497 0.000000 15 O 5.030000 5.490437 5.097851 5.836281 0.000000 16 O 5.628660 5.844149 5.826316 6.500869 1.420160 17 H 5.357193 5.449481 5.476174 6.320433 1.873048 18 O 3.056045 3.000187 3.300361 4.070906 2.964786 19 O 4.168859 4.112398 4.094443 5.238905 2.882506 20 H 4.300793 4.027242 4.185060 5.385944 3.843118 16 17 18 19 20 16 O 0.000000 17 H 0.968846 0.000000 18 O 2.972701 2.459617 0.000000 19 O 2.746256 1.912389 1.438212 0.000000 20 H 3.604576 2.707751 1.868407 0.961072 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.507406 2.751113 0.007213 2 6 0 -0.422811 2.312844 0.365335 3 1 0 -0.382259 2.264021 1.454297 4 1 0 -1.250526 2.958399 0.080136 5 6 0 -0.627971 0.925125 -0.218617 6 1 0 -0.716591 0.969298 -1.307534 7 6 0 0.543435 0.004665 0.150904 8 1 0 0.618803 -0.063266 1.242106 9 6 0 1.825809 0.463125 -0.440214 10 1 0 1.790102 1.037225 -1.357662 11 6 0 3.126896 -0.056143 0.041999 12 1 0 3.362663 -1.023909 -0.417956 13 1 0 3.116870 -0.215615 1.122069 14 1 0 3.944906 0.620930 -0.203183 15 8 0 -1.867203 0.481201 0.308715 16 8 0 -2.453319 -0.470607 -0.567290 17 1 0 -2.076783 -1.299004 -0.234660 18 8 0 0.380222 -1.340330 -0.340175 19 8 0 -0.501162 -2.045459 0.551122 20 1 0 -0.055047 -2.895327 0.599755 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0847068 1.2627103 0.8595386 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 506.9744401686 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 = 506.9632443160 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p068.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000372 -0.000127 0.000781 Ang= 0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.835502624 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 0.000015488 -0.000008215 -0.000009759 2 6 0.000028340 -0.000011307 0.000015372 3 1 -0.000000718 0.000000342 0.000021163 4 1 -0.000016674 -0.000008033 -0.000006445 5 6 -0.000060346 0.000041248 0.000036673 6 1 -0.000001731 -0.000020556 -0.000039530 7 6 -0.000098159 0.000202130 -0.000039491 8 1 0.000016271 -0.000032193 0.000044714 9 6 0.000046436 -0.000023667 -0.000020412 10 1 -0.000013592 -0.000012922 -0.000012473 11 6 -0.000022070 -0.000018115 0.000006059 12 1 0.000016996 0.000026923 -0.000008515 13 1 -0.000001304 0.000010192 0.000016751 14 1 0.000013160 -0.000009545 -0.000011273 15 8 -0.000014147 0.000004899 -0.000088932 16 8 0.000027455 -0.000076992 0.000058109 17 1 0.000007337 0.000045395 0.000004139 18 8 0.000103169 -0.000132701 -0.000012022 19 8 -0.000076535 -0.000021049 0.000052340 20 1 0.000030623 0.000044166 -0.000006469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202130 RMS 0.000047166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120092 RMS 0.000025957 Search for a local minimum. Step number 17 out of a maximum of 98 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -9.91D-07 DEPred=-4.16D-07 R= 2.38D+00 Trust test= 2.38D+00 RLast= 6.26D-02 DXMaxT set to 1.92D-01 ITU= 0 1 0 0 0 0 1 1 1 -1 1 0 0 0 -1 1 0 Eigenvalues --- 0.00023 0.00140 0.00330 0.00370 0.00511 Eigenvalues --- 0.00948 0.01180 0.02444 0.04063 0.04629 Eigenvalues --- 0.05059 0.05152 0.05595 0.05721 0.06627 Eigenvalues --- 0.07152 0.07228 0.07897 0.09049 0.15656 Eigenvalues --- 0.15913 0.15995 0.16002 0.16052 0.16063 Eigenvalues --- 0.16114 0.16649 0.17692 0.19209 0.20533 Eigenvalues --- 0.21467 0.21624 0.23952 0.28016 0.28954 Eigenvalues --- 0.30833 0.32477 0.33337 0.33507 0.33823 Eigenvalues --- 0.33937 0.34059 0.34097 0.34323 0.34398 Eigenvalues --- 0.34883 0.36368 0.37102 0.39650 0.41467 Eigenvalues --- 0.44673 0.51423 0.52699 0.61637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-9.46604706D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.71183 -0.94422 -0.44191 1.15910 -0.48481 Iteration 1 RMS(Cart)= 0.00318134 RMS(Int)= 0.00001134 Iteration 2 RMS(Cart)= 0.00001187 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05766 -0.00002 -0.00001 -0.00001 -0.00002 2.05764 R2 2.06133 -0.00002 -0.00003 -0.00002 -0.00004 2.06129 R3 2.05554 -0.00002 -0.00002 -0.00002 -0.00004 2.05550 R4 2.87142 -0.00004 -0.00013 -0.00003 -0.00016 2.87126 R5 2.06625 -0.00004 -0.00010 -0.00002 -0.00012 2.06613 R6 2.90058 -0.00003 -0.00009 -0.00001 -0.00011 2.90047 R7 2.67971 0.00004 0.00011 0.00007 0.00018 2.67989 R8 2.07097 -0.00004 -0.00009 -0.00006 -0.00015 2.07082 R9 2.80552 -0.00005 -0.00018 -0.00001 -0.00019 2.80533 R10 2.72331 0.00012 0.00039 0.00016 0.00055 2.72386 R11 2.04630 -0.00002 -0.00003 -0.00001 -0.00004 2.04626 R12 2.79973 -0.00001 -0.00002 0.00002 0.00000 2.79973 R13 2.07329 -0.00003 -0.00003 -0.00004 -0.00006 2.07323 R14 2.06325 -0.00002 0.00007 -0.00001 0.00006 2.06331 R15 2.05944 -0.00002 -0.00013 -0.00001 -0.00014 2.05930 R16 2.68371 0.00007 0.00041 -0.00013 0.00028 2.68399 R17 1.83085 -0.00004 -0.00004 -0.00005 -0.00008 1.83077 R18 2.71783 -0.00007 -0.00036 -0.00007 -0.00042 2.71740 R19 1.81616 -0.00005 -0.00005 -0.00003 -0.00008 1.81608 A1 1.89082 0.00000 -0.00003 -0.00001 -0.00004 1.89078 A2 1.90177 0.00000 0.00002 0.00000 0.00001 1.90178 A3 1.93536 0.00000 -0.00007 0.00001 -0.00006 1.93531 A4 1.89294 0.00000 0.00001 -0.00001 0.00000 1.89294 A5 1.92602 0.00000 0.00003 -0.00003 0.00001 1.92602 A6 1.91613 0.00001 0.00004 0.00003 0.00007 1.91620 A7 1.93561 -0.00001 0.00016 -0.00005 0.00011 1.93572 A8 1.93062 0.00004 0.00020 0.00007 0.00027 1.93089 A9 1.83484 0.00000 0.00008 -0.00001 0.00007 1.83491 A10 1.90269 -0.00001 -0.00010 -0.00001 -0.00011 1.90258 A11 1.88827 0.00001 -0.00001 -0.00005 -0.00006 1.88821 A12 1.97108 -0.00003 -0.00032 0.00005 -0.00027 1.97081 A13 1.90643 0.00000 0.00014 -0.00002 0.00012 1.90655 A14 1.95861 0.00005 0.00011 0.00020 0.00031 1.95893 A15 1.97275 -0.00005 -0.00041 -0.00015 -0.00056 1.97219 A16 1.93498 -0.00001 0.00015 0.00007 0.00022 1.93520 A17 1.86423 0.00000 -0.00011 -0.00013 -0.00024 1.86399 A18 1.82385 0.00001 0.00010 0.00002 0.00012 1.82397 A19 2.06301 0.00001 0.00003 -0.00003 -0.00001 2.06301 A20 2.11851 0.00000 -0.00021 0.00006 -0.00015 2.11835 A21 2.08350 -0.00001 0.00010 0.00000 0.00010 2.08360 A22 1.94059 -0.00002 -0.00018 -0.00001 -0.00019 1.94041 A23 1.94454 0.00000 -0.00005 -0.00003 -0.00008 1.94446 A24 1.94786 0.00001 0.00013 0.00004 0.00017 1.94804 A25 1.86278 0.00001 -0.00017 0.00003 -0.00015 1.86263 A26 1.86753 0.00001 0.00032 0.00002 0.00034 1.86787 A27 1.89673 -0.00001 -0.00005 -0.00005 -0.00010 1.89663 A28 1.91888 -0.00002 -0.00021 0.00011 -0.00010 1.91878 A29 1.77305 -0.00003 -0.00010 -0.00013 -0.00022 1.77283 A30 1.89210 0.00001 0.00013 0.00002 0.00015 1.89225 A31 1.75223 0.00002 0.00042 -0.00009 0.00033 1.75256 D1 -1.09243 0.00000 -0.00029 -0.00004 -0.00032 -1.09276 D2 1.02092 0.00001 -0.00018 -0.00004 -0.00021 1.02071 D3 -3.12933 -0.00001 -0.00040 0.00005 -0.00035 -3.12967 D4 3.09553 0.00000 -0.00023 -0.00001 -0.00024 3.09529 D5 -1.07430 0.00001 -0.00012 -0.00001 -0.00013 -1.07443 D6 1.05864 -0.00001 -0.00034 0.00007 -0.00027 1.05837 D7 1.00999 0.00000 -0.00028 -0.00001 -0.00029 1.00969 D8 3.12334 0.00001 -0.00017 -0.00001 -0.00018 3.12316 D9 -1.02690 -0.00001 -0.00040 0.00008 -0.00032 -1.02722 D10 1.03482 0.00002 0.00046 0.00056 0.00102 1.03584 D11 -1.11834 0.00000 0.00009 0.00035 0.00044 -1.11789 D12 3.10757 -0.00002 0.00016 0.00029 0.00045 3.10802 D13 -3.11561 0.00003 0.00072 0.00053 0.00125 -3.11435 D14 1.01442 0.00001 0.00035 0.00032 0.00067 1.01509 D15 -1.04285 -0.00001 0.00042 0.00026 0.00068 -1.04217 D16 -1.01618 0.00001 0.00043 0.00050 0.00093 -1.01525 D17 3.11385 -0.00001 0.00006 0.00029 0.00035 3.11420 D18 1.05657 -0.00002 0.00013 0.00022 0.00036 1.05693 D19 2.68840 -0.00002 -0.00091 -0.00042 -0.00132 2.68708 D20 0.61939 -0.00002 -0.00113 -0.00033 -0.00145 0.61794 D21 -1.48827 0.00001 -0.00079 -0.00032 -0.00110 -1.48937 D22 -0.47430 0.00002 -0.00128 -0.00126 -0.00254 -0.47685 D23 2.87224 0.00002 -0.00081 -0.00141 -0.00222 2.87001 D24 -2.61136 -0.00001 -0.00165 -0.00143 -0.00308 -2.61444 D25 0.73518 -0.00001 -0.00118 -0.00158 -0.00276 0.73242 D26 1.66947 -0.00001 -0.00165 -0.00132 -0.00297 1.66650 D27 -1.26718 -0.00001 -0.00118 -0.00147 -0.00265 -1.26983 D28 -1.40044 0.00002 -0.00020 0.00009 -0.00011 -1.40055 D29 0.69663 -0.00001 -0.00034 -0.00011 -0.00045 0.69618 D30 2.74820 -0.00001 -0.00017 -0.00009 -0.00025 2.74795 D31 1.43463 0.00000 -0.00729 -0.00034 -0.00763 1.42699 D32 -0.64097 0.00000 -0.00693 -0.00035 -0.00727 -0.64824 D33 -2.76475 0.00000 -0.00692 -0.00029 -0.00721 -2.77196 D34 -1.49967 0.00000 -0.00681 -0.00049 -0.00730 -1.50696 D35 2.70792 0.00000 -0.00644 -0.00049 -0.00693 2.70099 D36 0.58414 0.00000 -0.00643 -0.00044 -0.00688 0.57727 D37 1.55688 0.00000 0.00047 0.00005 0.00052 1.55740 D38 -2.41655 0.00001 0.00349 0.00018 0.00367 -2.41289 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.017373 0.001800 NO RMS Displacement 0.003181 0.001200 NO Predicted change in Energy=-1.083057D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.556020 2.744156 -0.005032 2 6 0 0.383013 2.321020 -0.358274 3 1 0 0.348207 2.269991 -1.447309 4 1 0 1.198491 2.980734 -0.070321 5 6 0 0.608592 0.937817 0.228636 6 1 0 0.691792 0.984920 1.317796 7 6 0 -0.545512 -0.002768 -0.144397 8 1 0 -0.614430 -0.074569 -1.235697 9 6 0 -1.838202 0.434916 0.439709 10 1 0 -1.816728 1.009166 1.357482 11 6 0 -3.128018 -0.105309 -0.049713 12 1 0 -3.346722 -1.080355 0.403160 13 1 0 -3.111836 -0.257589 -1.130778 14 1 0 -3.959231 0.554730 0.197173 15 8 0 1.857319 0.513584 -0.292723 16 8 0 2.456027 -0.425887 0.588310 17 1 0 2.095186 -1.261336 0.256052 18 8 0 -0.361373 -1.343958 0.350522 19 8 0 0.535703 -2.035877 -0.535093 20 1 0 0.102774 -2.892324 -0.586572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088856 0.000000 3 H 1.767095 1.090786 0.000000 4 H 1.771593 1.087724 1.767551 0.000000 5 C 2.161893 1.519408 2.156683 2.147293 0.000000 6 H 2.530182 2.165576 3.068431 2.483322 1.093348 7 C 2.750477 2.511552 2.767986 3.456634 1.534865 8 H 3.076224 2.739272 2.543307 3.738938 2.159856 9 C 2.678502 3.021252 3.421801 3.995350 2.506843 10 H 2.540869 3.082797 3.760781 3.875209 2.676109 11 C 3.838830 4.278974 4.436154 5.314392 3.889452 12 H 4.752001 5.104905 5.319920 6.113557 4.443870 13 H 4.099996 4.411344 4.296597 5.494562 4.137461 14 H 4.051705 4.720528 4.919397 5.706062 4.583967 15 O 3.298852 2.333388 2.587558 2.563269 1.418136 16 O 4.412896 3.569160 3.981759 3.690563 2.324235 17 H 4.810512 4.017736 4.292277 4.348073 2.654616 18 O 4.108160 3.806385 4.098332 4.616626 2.482374 19 O 4.931687 4.363156 4.405427 5.081504 3.071066 20 H 5.704569 5.225860 5.239332 5.996659 3.948467 6 7 8 9 10 6 H 0.000000 7 C 2.155100 0.000000 8 H 3.057623 1.095829 0.000000 9 C 2.733937 1.484518 2.136393 0.000000 10 H 2.508951 2.212609 3.056890 1.082835 0.000000 11 C 4.201146 2.586274 2.779500 1.481553 2.223001 12 H 4.627258 3.050867 3.341089 2.138460 2.760020 13 H 4.691154 2.761141 2.506300 2.137319 3.077891 14 H 4.803423 3.475766 3.692807 2.138210 2.478537 15 O 2.043131 2.462158 2.710105 3.768226 4.058005 16 O 2.373826 3.118513 3.588611 4.382176 4.572465 17 H 2.853504 2.952565 3.312967 4.287487 4.655255 18 O 2.732846 1.441403 2.047310 2.313735 2.944354 19 O 3.547221 2.335637 2.379156 3.562370 4.288130 20 H 4.359654 2.994216 2.979176 3.986372 4.762925 11 12 13 14 15 11 C 0.000000 12 H 1.097105 0.000000 13 H 1.091857 1.756440 0.000000 14 H 1.089734 1.758152 1.772398 0.000000 15 O 5.029480 5.486979 5.097994 5.837290 0.000000 16 O 5.629511 5.842474 5.829638 6.501548 1.420308 17 H 5.358334 5.446904 5.481230 6.321197 1.872986 18 O 3.057575 2.997427 3.307491 4.071009 2.964257 19 O 4.169597 4.106893 4.101425 5.239455 2.881868 20 H 4.300428 4.020177 4.191862 5.384823 3.842523 16 17 18 19 20 16 O 0.000000 17 H 0.968801 0.000000 18 O 2.972732 2.459763 0.000000 19 O 2.746223 1.912540 1.437989 0.000000 20 H 3.605753 2.709215 1.868426 0.961031 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.508888 2.750686 0.005877 2 6 0 -0.421380 2.313053 0.364604 3 1 0 -0.380338 2.264730 1.453546 4 1 0 -1.248889 2.958873 0.079493 5 6 0 -0.627371 0.925221 -0.218570 6 1 0 -0.716737 0.968832 -1.307387 7 6 0 0.543701 0.004232 0.150454 8 1 0 0.619199 -0.064301 1.241529 9 6 0 1.826191 0.461701 -0.440930 10 1 0 1.790830 1.033727 -1.359661 11 6 0 3.127029 -0.056550 0.043051 12 1 0 3.359292 -1.028802 -0.409077 13 1 0 3.118695 -0.206953 1.124467 14 1 0 3.946172 0.616413 -0.209230 15 8 0 -1.866436 0.481792 0.309823 16 8 0 -2.454172 -0.469001 -0.566438 17 1 0 -2.078160 -1.297828 -0.234419 18 8 0 0.378918 -1.340738 -0.341017 19 8 0 -0.502387 -2.045394 0.550372 20 1 0 -0.055351 -2.894597 0.601295 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0848672 1.2626149 0.8595081 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 506.9720764894 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 = 506.9608808881 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p068.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000120 -0.000050 0.000253 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.835502890 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 0.000002933 -0.000000138 -0.000004347 2 6 0.000003104 0.000001974 0.000006820 3 1 -0.000000243 0.000000354 0.000003720 4 1 -0.000004800 -0.000002550 -0.000001845 5 6 -0.000025271 0.000011329 0.000004673 6 1 0.000002536 -0.000005823 -0.000008988 7 6 -0.000021788 0.000079950 -0.000012355 8 1 0.000003698 -0.000010379 0.000009943 9 6 0.000019811 -0.000009688 -0.000009900 10 1 -0.000003147 -0.000003156 -0.000004426 11 6 -0.000004782 -0.000003548 -0.000003838 12 1 0.000001544 0.000005195 -0.000001433 13 1 0.000001412 0.000001196 0.000006435 14 1 0.000005022 -0.000003028 -0.000001830 15 8 0.000003622 -0.000015868 0.000001078 16 8 -0.000005570 -0.000004566 -0.000009605 17 1 0.000006369 0.000002884 0.000007686 18 8 0.000017546 -0.000041918 0.000019094 19 8 -0.000010551 -0.000014507 -0.000000565 20 1 0.000008554 0.000012286 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079950 RMS 0.000014472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048546 RMS 0.000008262 Search for a local minimum. Step number 18 out of a maximum of 98 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.66D-07 DEPred=-1.08D-07 R= 2.45D+00 Trust test= 2.45D+00 RLast= 1.96D-02 DXMaxT set to 1.92D-01 ITU= 0 0 1 0 0 0 0 1 1 1 -1 1 0 0 0 -1 1 0 Eigenvalues --- 0.00024 0.00145 0.00320 0.00370 0.00466 Eigenvalues --- 0.00952 0.01200 0.02147 0.03845 0.04624 Eigenvalues --- 0.05002 0.05166 0.05594 0.05722 0.06407 Eigenvalues --- 0.07149 0.07233 0.07818 0.08970 0.15546 Eigenvalues --- 0.15860 0.15993 0.16003 0.16017 0.16054 Eigenvalues --- 0.16073 0.16700 0.18181 0.19376 0.20620 Eigenvalues --- 0.21131 0.21633 0.23589 0.27379 0.28521 Eigenvalues --- 0.30098 0.32480 0.33339 0.33542 0.33647 Eigenvalues --- 0.33922 0.34054 0.34093 0.34248 0.34352 Eigenvalues --- 0.34813 0.34998 0.37084 0.37278 0.41468 Eigenvalues --- 0.44367 0.51506 0.52315 0.56514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.21028104D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29689 -0.25023 -0.31709 0.41031 -0.13988 Iteration 1 RMS(Cart)= 0.00058549 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05764 0.00000 -0.00002 0.00001 -0.00001 2.05763 R2 2.06129 0.00000 -0.00002 0.00001 -0.00001 2.06128 R3 2.05550 -0.00001 -0.00003 0.00001 -0.00002 2.05548 R4 2.87126 0.00000 -0.00004 0.00000 -0.00004 2.87123 R5 2.06613 -0.00001 -0.00005 0.00002 -0.00004 2.06609 R6 2.90047 -0.00002 -0.00009 -0.00002 -0.00011 2.90036 R7 2.67989 0.00001 0.00007 0.00000 0.00007 2.67996 R8 2.07082 -0.00001 -0.00005 0.00001 -0.00004 2.07078 R9 2.80533 -0.00003 -0.00010 -0.00003 -0.00014 2.80519 R10 2.72386 0.00005 0.00022 0.00005 0.00027 2.72413 R11 2.04626 -0.00001 -0.00002 0.00000 -0.00001 2.04625 R12 2.79973 0.00000 0.00000 0.00001 0.00000 2.79973 R13 2.07323 -0.00001 -0.00005 0.00002 -0.00003 2.07320 R14 2.06331 -0.00001 -0.00004 0.00000 -0.00003 2.06328 R15 2.05930 -0.00001 0.00000 0.00000 0.00000 2.05929 R16 2.68399 0.00000 0.00006 -0.00003 0.00002 2.68401 R17 1.83077 -0.00001 -0.00004 0.00002 -0.00002 1.83075 R18 2.71740 0.00000 -0.00009 0.00004 -0.00005 2.71735 R19 1.81608 -0.00001 -0.00004 0.00001 -0.00003 1.81605 A1 1.89078 0.00000 -0.00003 0.00000 -0.00003 1.89076 A2 1.90178 0.00000 0.00000 0.00000 0.00000 1.90178 A3 1.93531 0.00000 0.00003 -0.00001 0.00002 1.93533 A4 1.89294 0.00000 0.00000 0.00000 0.00000 1.89294 A5 1.92602 0.00000 -0.00002 0.00001 0.00000 1.92602 A6 1.91620 0.00000 0.00002 -0.00001 0.00001 1.91621 A7 1.93572 0.00000 0.00005 0.00001 0.00006 1.93577 A8 1.93089 0.00001 0.00012 0.00001 0.00013 1.93102 A9 1.83491 0.00001 0.00005 -0.00001 0.00004 1.83495 A10 1.90258 0.00000 -0.00003 0.00003 0.00000 1.90258 A11 1.88821 0.00000 -0.00005 0.00001 -0.00004 1.88817 A12 1.97081 -0.00002 -0.00014 -0.00005 -0.00019 1.97062 A13 1.90655 0.00000 0.00003 0.00003 0.00006 1.90661 A14 1.95893 0.00001 0.00018 0.00002 0.00020 1.95912 A15 1.97219 -0.00001 -0.00017 -0.00004 -0.00021 1.97198 A16 1.93520 0.00000 0.00006 0.00000 0.00006 1.93526 A17 1.86399 0.00000 -0.00013 -0.00002 -0.00016 1.86383 A18 1.82397 0.00000 0.00001 0.00002 0.00003 1.82399 A19 2.06301 0.00000 0.00006 0.00000 0.00006 2.06307 A20 2.11835 0.00000 0.00002 -0.00001 0.00000 2.11836 A21 2.08360 0.00000 -0.00006 0.00000 -0.00006 2.08355 A22 1.94041 0.00000 -0.00003 0.00002 -0.00001 1.94040 A23 1.94446 0.00000 0.00000 -0.00001 0.00000 1.94446 A24 1.94804 0.00000 -0.00001 -0.00001 -0.00002 1.94801 A25 1.86263 0.00000 0.00007 -0.00001 0.00006 1.86269 A26 1.86787 0.00000 0.00000 -0.00001 -0.00002 1.86786 A27 1.89663 0.00000 -0.00002 0.00002 -0.00001 1.89662 A28 1.91878 0.00001 0.00000 0.00001 0.00001 1.91879 A29 1.77283 0.00001 -0.00007 0.00013 0.00006 1.77289 A30 1.89225 0.00000 0.00005 -0.00004 0.00001 1.89226 A31 1.75256 0.00000 0.00007 0.00001 0.00008 1.75264 D1 -1.09276 0.00000 -0.00018 -0.00003 -0.00021 -1.09297 D2 1.02071 0.00000 -0.00010 0.00001 -0.00009 1.02062 D3 -3.12967 -0.00001 -0.00017 -0.00005 -0.00022 -3.12989 D4 3.09529 0.00000 -0.00015 -0.00004 -0.00019 3.09510 D5 -1.07443 0.00000 -0.00007 0.00001 -0.00006 -1.07449 D6 1.05837 0.00000 -0.00014 -0.00005 -0.00019 1.05818 D7 1.00969 0.00000 -0.00015 -0.00004 -0.00019 1.00950 D8 3.12316 0.00000 -0.00007 0.00001 -0.00006 3.12310 D9 -1.02722 0.00000 -0.00014 -0.00005 -0.00019 -1.02742 D10 1.03584 0.00001 0.00037 0.00022 0.00059 1.03643 D11 -1.11789 0.00000 0.00015 0.00018 0.00033 -1.11756 D12 3.10802 0.00000 0.00012 0.00018 0.00030 3.10833 D13 -3.11435 0.00001 0.00050 0.00025 0.00075 -3.11361 D14 1.01509 0.00000 0.00027 0.00022 0.00049 1.01558 D15 -1.04217 0.00000 0.00025 0.00021 0.00046 -1.04171 D16 -1.01525 0.00000 0.00032 0.00025 0.00057 -1.01468 D17 3.11420 0.00000 0.00010 0.00022 0.00031 3.11451 D18 1.05693 -0.00001 0.00007 0.00021 0.00029 1.05722 D19 2.68708 0.00000 -0.00032 -0.00007 -0.00039 2.68669 D20 0.61794 0.00000 -0.00038 -0.00008 -0.00046 0.61748 D21 -1.48937 0.00000 -0.00022 -0.00009 -0.00031 -1.48968 D22 -0.47685 0.00001 0.00034 0.00000 0.00034 -0.47650 D23 2.87001 0.00001 0.00025 0.00006 0.00031 2.87033 D24 -2.61444 0.00000 0.00013 -0.00005 0.00008 -2.61436 D25 0.73242 0.00000 0.00004 0.00001 0.00005 0.73247 D26 1.66650 0.00000 0.00025 -0.00003 0.00022 1.66672 D27 -1.26983 0.00000 0.00016 0.00003 0.00019 -1.26964 D28 -1.40055 0.00000 -0.00023 -0.00014 -0.00037 -1.40092 D29 0.69618 0.00000 -0.00038 -0.00015 -0.00053 0.69565 D30 2.74795 -0.00001 -0.00036 -0.00015 -0.00051 2.74743 D31 1.42699 0.00000 0.00132 -0.00026 0.00105 1.42805 D32 -0.64824 0.00000 0.00125 -0.00027 0.00098 -0.64726 D33 -2.77196 0.00000 0.00128 -0.00027 0.00101 -2.77095 D34 -1.50696 0.00000 0.00121 -0.00020 0.00101 -1.50595 D35 2.70099 0.00000 0.00114 -0.00020 0.00094 2.70192 D36 0.57727 0.00000 0.00118 -0.00021 0.00097 0.57823 D37 1.55740 0.00000 0.00015 -0.00005 0.00010 1.55750 D38 -2.41289 0.00000 0.00073 0.00007 0.00080 -2.41208 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002995 0.001800 NO RMS Displacement 0.000585 0.001200 YES Predicted change in Energy=-2.013896D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.555865 2.744384 -0.004563 2 6 0 0.383102 2.321236 -0.357948 3 1 0 0.348201 2.270461 -1.446986 4 1 0 1.198650 2.980813 -0.069918 5 6 0 0.608598 0.937891 0.228611 6 1 0 0.692090 0.984692 1.317742 7 6 0 -0.545534 -0.002586 -0.144357 8 1 0 -0.614307 -0.074724 -1.235623 9 6 0 -1.838272 0.435013 0.439521 10 1 0 -1.817014 1.009588 1.357086 11 6 0 -3.127963 -0.105620 -0.049781 12 1 0 -3.346999 -1.080055 0.404206 13 1 0 -3.111366 -0.259173 -1.130642 14 1 0 -3.959167 0.554847 0.195980 15 8 0 1.857147 0.513495 -0.293144 16 8 0 2.456136 -0.425883 0.587815 17 1 0 2.095237 -1.261393 0.255803 18 8 0 -0.361231 -1.343811 0.350824 19 8 0 0.535459 -2.035950 -0.534965 20 1 0 0.102132 -2.892160 -0.586730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088850 0.000000 3 H 1.767066 1.090780 0.000000 4 H 1.771579 1.087714 1.767535 0.000000 5 C 2.161888 1.519389 2.156659 2.147280 0.000000 6 H 2.530296 2.165585 3.068417 2.483284 1.093329 7 C 2.750544 2.511600 2.768095 3.456644 1.534804 8 H 3.076734 2.739665 2.543814 3.739250 2.159831 9 C 2.678614 3.021307 3.421761 3.995438 2.506899 10 H 2.540493 3.082576 3.760423 3.875087 2.676227 11 C 3.839304 4.279272 4.436402 5.314701 3.889512 12 H 4.752248 5.105224 5.320468 6.113785 4.444062 13 H 4.101219 4.412128 4.297410 5.495352 4.137471 14 H 4.051760 4.720410 4.918953 5.706058 4.583914 15 O 3.298904 2.333438 2.587508 2.563417 1.418173 16 O 4.412896 3.569117 3.981718 3.690455 2.324285 17 H 4.810652 4.017875 4.292507 4.348134 2.654747 18 O 4.108226 3.806437 4.098583 4.616560 2.482271 19 O 4.931927 4.363440 4.405908 5.081732 3.071177 20 H 5.704603 5.225971 5.239584 5.996770 3.948490 6 7 8 9 10 6 H 0.000000 7 C 2.155033 0.000000 8 H 3.057566 1.095808 0.000000 9 C 2.734255 1.484445 2.136359 0.000000 10 H 2.509536 2.212576 3.056858 1.082827 0.000000 11 C 4.201393 2.586213 2.779504 1.481554 2.222960 12 H 4.627307 3.051240 3.341756 2.138443 2.759610 13 H 4.691275 2.760813 2.506062 2.137306 3.077969 14 H 4.803885 3.475551 3.692416 2.138193 2.478664 15 O 2.043120 2.461981 2.709678 3.768166 4.058180 16 O 2.373683 3.118538 3.588295 4.382359 4.572983 17 H 2.853319 2.952693 3.312728 4.287661 4.655737 18 O 2.732461 1.441547 2.047302 2.313813 2.944547 19 O 3.547017 2.335742 2.378926 3.562285 4.288274 20 H 4.359477 2.994127 2.978639 3.986030 4.762896 11 12 13 14 15 11 C 0.000000 12 H 1.097090 0.000000 13 H 1.091840 1.756453 0.000000 14 H 1.089732 1.758128 1.772377 0.000000 15 O 5.029299 5.487152 5.097503 5.836991 0.000000 16 O 5.629499 5.842777 5.829063 6.501652 1.420319 17 H 5.358265 5.447278 5.480455 6.321243 1.873034 18 O 3.057516 2.997871 3.306724 4.071121 2.964031 19 O 4.169201 4.107220 4.100134 5.239101 2.881840 20 H 4.299608 4.020222 4.189872 5.384110 3.842493 16 17 18 19 20 16 O 0.000000 17 H 0.968792 0.000000 18 O 2.972594 2.459686 0.000000 19 O 2.746262 1.912632 1.437961 0.000000 20 H 3.606025 2.709563 1.868447 0.961014 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.508352 2.750960 0.005465 2 6 0 -0.421809 2.313184 0.364277 3 1 0 -0.380724 2.265095 1.453222 4 1 0 -1.249457 2.958765 0.079065 5 6 0 -0.627501 0.925202 -0.218593 6 1 0 -0.717105 0.968522 -1.307382 7 6 0 0.543700 0.004465 0.150400 8 1 0 0.619013 -0.064426 1.241444 9 6 0 1.826209 0.462035 -0.440680 10 1 0 1.791031 1.034409 -1.359193 11 6 0 3.126973 -0.056467 0.043232 12 1 0 3.359703 -1.028064 -0.410026 13 1 0 3.118211 -0.208181 1.124445 14 1 0 3.946030 0.617039 -0.207864 15 8 0 -1.866350 0.481436 0.310123 16 8 0 -2.454201 -0.469322 -0.566118 17 1 0 -2.078037 -1.298170 -0.234348 18 8 0 0.378954 -1.340553 -0.341376 19 8 0 -0.501912 -2.045561 0.550124 20 1 0 -0.054371 -2.894461 0.601330 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0848251 1.2626712 0.8594947 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 506.9726067199 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 = 506.9614112605 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p068.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 -0.000003 -0.000065 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.835502921 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -0.000000660 0.000001007 -0.000000697 2 6 -0.000001245 0.000001215 0.000000947 3 1 0.000000129 -0.000000479 -0.000000732 4 1 0.000000598 0.000000067 -0.000000036 5 6 -0.000003549 -0.000002289 -0.000003655 6 1 -0.000000025 0.000000860 0.000000960 7 6 -0.000002825 0.000012369 -0.000000850 8 1 0.000001121 -0.000000305 -0.000000013 9 6 0.000000218 0.000000287 -0.000004538 10 1 -0.000000931 -0.000000133 0.000001083 11 6 0.000000876 0.000003767 -0.000002210 12 1 -0.000001705 -0.000002589 0.000000630 13 1 0.000000896 -0.000001761 -0.000000015 14 1 -0.000000390 -0.000000806 0.000000791 15 8 0.000006962 -0.000013254 0.000010738 16 8 -0.000002628 0.000009148 -0.000007519 17 1 -0.000000083 0.000002144 -0.000000145 18 8 0.000001890 -0.000008421 0.000004847 19 8 0.000002836 0.000000409 -0.000001374 20 1 -0.000001485 -0.000001236 0.000001788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013254 RMS 0.000003801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013948 RMS 0.000002256 Search for a local minimum. Step number 19 out of a maximum of 98 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -3.10D-08 DEPred=-2.01D-08 R= 1.54D+00 Trust test= 1.54D+00 RLast= 3.27D-03 DXMaxT set to 1.92D-01 ITU= 0 0 0 1 0 0 0 0 1 1 1 -1 1 0 0 0 -1 1 0 Eigenvalues --- 0.00022 0.00142 0.00328 0.00370 0.00425 Eigenvalues --- 0.00955 0.01206 0.02052 0.03729 0.04635 Eigenvalues --- 0.04991 0.05161 0.05594 0.05723 0.06198 Eigenvalues --- 0.07160 0.07236 0.07866 0.08894 0.15527 Eigenvalues --- 0.15958 0.15996 0.15996 0.16015 0.16053 Eigenvalues --- 0.16079 0.16911 0.18324 0.19367 0.20417 Eigenvalues --- 0.21123 0.21657 0.23616 0.27480 0.28688 Eigenvalues --- 0.29829 0.32208 0.33100 0.33353 0.33607 Eigenvalues --- 0.33919 0.33984 0.34073 0.34153 0.34353 Eigenvalues --- 0.34521 0.34890 0.37051 0.37107 0.41533 Eigenvalues --- 0.44525 0.51664 0.52365 0.56497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-8.02886103D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.08816 -0.05562 -0.06784 0.04709 -0.01180 Iteration 1 RMS(Cart)= 0.00018271 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R2 2.06128 0.00000 0.00000 0.00000 0.00000 2.06128 R3 2.05548 0.00000 0.00000 0.00000 0.00000 2.05548 R4 2.87123 0.00000 0.00000 0.00001 0.00000 2.87123 R5 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 R6 2.90036 0.00000 -0.00001 -0.00001 -0.00002 2.90034 R7 2.67996 0.00000 0.00001 0.00001 0.00002 2.67997 R8 2.07078 0.00000 0.00000 0.00000 0.00000 2.07077 R9 2.80519 0.00000 -0.00001 0.00000 -0.00001 2.80518 R10 2.72413 0.00001 0.00003 0.00002 0.00005 2.72418 R11 2.04625 0.00000 0.00000 0.00000 0.00000 2.04625 R12 2.79973 0.00000 0.00000 0.00000 0.00000 2.79973 R13 2.07320 0.00000 -0.00001 0.00001 0.00001 2.07320 R14 2.06328 0.00000 -0.00001 0.00000 -0.00001 2.06327 R15 2.05929 0.00000 0.00000 0.00000 0.00000 2.05930 R16 2.68401 -0.00001 0.00000 -0.00003 -0.00004 2.68398 R17 1.83075 0.00000 0.00000 0.00000 -0.00001 1.83075 R18 2.71735 0.00000 0.00000 0.00000 0.00000 2.71735 R19 1.81605 0.00000 0.00000 0.00001 0.00000 1.81605 A1 1.89076 0.00000 0.00000 0.00000 0.00000 1.89075 A2 1.90178 0.00000 0.00000 0.00000 0.00000 1.90178 A3 1.93533 0.00000 0.00001 0.00001 0.00001 1.93534 A4 1.89294 0.00000 0.00000 0.00000 0.00000 1.89294 A5 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A6 1.91621 0.00000 0.00000 -0.00001 -0.00001 1.91621 A7 1.93577 0.00000 0.00000 -0.00001 0.00000 1.93577 A8 1.93102 0.00000 0.00001 0.00001 0.00002 1.93104 A9 1.83495 0.00000 0.00000 0.00001 0.00001 1.83496 A10 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A11 1.88817 0.00000 0.00000 0.00000 -0.00001 1.88816 A12 1.97062 0.00000 -0.00002 0.00000 -0.00002 1.97060 A13 1.90661 0.00000 0.00000 0.00000 0.00000 1.90660 A14 1.95912 0.00000 0.00003 0.00000 0.00004 1.95916 A15 1.97198 0.00000 -0.00002 -0.00001 -0.00004 1.97194 A16 1.93526 0.00000 0.00001 0.00000 0.00001 1.93527 A17 1.86383 0.00000 -0.00003 0.00001 -0.00002 1.86381 A18 1.82399 0.00000 0.00000 0.00001 0.00001 1.82400 A19 2.06307 0.00000 0.00001 -0.00001 0.00000 2.06307 A20 2.11836 0.00000 0.00001 0.00000 0.00001 2.11837 A21 2.08355 0.00000 -0.00002 -0.00001 -0.00003 2.08352 A22 1.94040 0.00000 0.00000 0.00000 0.00001 1.94040 A23 1.94446 0.00000 0.00000 0.00000 0.00001 1.94447 A24 1.94801 0.00000 -0.00001 0.00000 -0.00001 1.94801 A25 1.86269 0.00000 0.00002 -0.00001 0.00001 1.86270 A26 1.86786 0.00000 -0.00001 -0.00001 -0.00003 1.86783 A27 1.89662 0.00000 0.00000 0.00001 0.00001 1.89663 A28 1.91879 0.00001 0.00001 0.00002 0.00003 1.91882 A29 1.77289 0.00000 0.00001 -0.00002 -0.00002 1.77288 A30 1.89226 0.00000 0.00000 0.00001 0.00001 1.89227 A31 1.75264 0.00000 0.00000 -0.00001 -0.00001 1.75263 D1 -1.09297 0.00000 -0.00002 0.00003 0.00000 -1.09297 D2 1.02062 0.00000 -0.00001 0.00002 0.00001 1.02064 D3 -3.12989 0.00000 -0.00002 0.00003 0.00001 -3.12988 D4 3.09510 0.00000 -0.00002 0.00002 0.00000 3.09510 D5 -1.07449 0.00000 -0.00001 0.00002 0.00001 -1.07448 D6 1.05818 0.00000 -0.00002 0.00002 0.00001 1.05819 D7 1.00950 0.00000 -0.00002 0.00003 0.00001 1.00951 D8 3.12310 0.00000 0.00000 0.00002 0.00002 3.12312 D9 -1.02742 0.00000 -0.00002 0.00003 0.00001 -1.02740 D10 1.03643 0.00000 0.00008 0.00002 0.00010 1.03653 D11 -1.11756 0.00000 0.00004 0.00002 0.00007 -1.11750 D12 3.10833 0.00000 0.00003 0.00002 0.00006 3.10838 D13 -3.11361 0.00000 0.00009 0.00002 0.00011 -3.11350 D14 1.01558 0.00000 0.00006 0.00002 0.00007 1.01566 D15 -1.04171 0.00000 0.00005 0.00002 0.00006 -1.04165 D16 -1.01468 0.00000 0.00008 0.00001 0.00009 -1.01459 D17 3.11451 0.00000 0.00004 0.00001 0.00005 3.11457 D18 1.05722 0.00000 0.00003 0.00001 0.00004 1.05726 D19 2.68669 0.00000 -0.00005 -0.00003 -0.00008 2.68662 D20 0.61748 0.00000 -0.00005 -0.00002 -0.00007 0.61741 D21 -1.48968 0.00000 -0.00004 -0.00001 -0.00006 -1.48974 D22 -0.47650 0.00000 0.00012 -0.00006 0.00006 -0.47645 D23 2.87033 0.00000 0.00009 0.00004 0.00013 2.87046 D24 -2.61436 0.00000 0.00008 -0.00005 0.00003 -2.61433 D25 0.73247 0.00000 0.00006 0.00004 0.00010 0.73257 D26 1.66672 0.00000 0.00011 -0.00007 0.00004 1.66676 D27 -1.26964 0.00000 0.00008 0.00003 0.00011 -1.26952 D28 -1.40092 0.00000 -0.00002 -0.00003 -0.00005 -1.40097 D29 0.69565 0.00000 -0.00005 -0.00004 -0.00009 0.69556 D30 2.74743 0.00000 -0.00005 -0.00003 -0.00008 2.74735 D31 1.42805 0.00000 0.00048 -0.00009 0.00039 1.42844 D32 -0.64726 0.00000 0.00045 -0.00008 0.00038 -0.64689 D33 -2.77095 0.00000 0.00046 -0.00010 0.00036 -2.77059 D34 -1.50595 0.00000 0.00045 0.00001 0.00046 -1.50549 D35 2.70192 0.00000 0.00042 0.00002 0.00044 2.70237 D36 0.57823 0.00000 0.00043 0.00000 0.00043 0.57866 D37 1.55750 0.00000 0.00000 0.00001 0.00001 1.55751 D38 -2.41208 0.00000 0.00005 -0.00007 -0.00002 -2.41211 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001026 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-1.279313D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5194 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5348 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4182 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0958 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4844 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4415 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0828 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4816 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0971 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0918 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0897 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4203 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9688 -DE/DX = 0.0 ! ! R18 R(18,19) 1.438 -DE/DX = 0.0 ! ! R19 R(19,20) 0.961 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3323 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.9642 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8863 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4573 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.3528 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.7909 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.9116 -DE/DX = 0.0 ! ! A8 A(2,5,7) 110.6394 -DE/DX = 0.0 ! ! A9 A(2,5,15) 105.1348 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.0097 -DE/DX = 0.0 ! ! A11 A(6,5,15) 108.1842 -DE/DX = 0.0 ! ! A12 A(7,5,15) 112.9081 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.2404 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.2495 -DE/DX = 0.0 ! ! A15 A(5,7,18) 112.9861 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.8824 -DE/DX = 0.0 ! ! A17 A(8,7,18) 106.7896 -DE/DX = 0.0 ! ! A18 A(9,7,18) 104.5072 -DE/DX = 0.0 ! ! A19 A(7,9,10) 118.205 -DE/DX = 0.0 ! ! A20 A(7,9,11) 121.3728 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.3785 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.1766 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.4094 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.613 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.7245 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.0203 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.6683 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.9387 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.5793 -DE/DX = 0.0 ! ! A30 A(7,18,19) 108.4188 -DE/DX = 0.0 ! ! A31 A(18,19,20) 100.4189 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -62.6226 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 58.4773 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) -179.3296 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 177.3364 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -61.5637 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 60.6293 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 57.8403 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 178.9402 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -58.8668 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 59.3833 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -64.0317 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 178.0941 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -178.3965 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 58.1885 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -59.6858 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -58.1366 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) 178.4484 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 60.5741 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 153.9361 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 35.379 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -85.3525 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -27.3016 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 164.4575 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -149.7915 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 41.9676 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) 95.496 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) -72.7449 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) -80.2667 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) 39.8576 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) 157.4163 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 81.821 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -37.0853 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) -158.7639 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -86.2848 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 154.8089 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) 33.1303 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) 89.2379 -DE/DX = 0.0 ! ! D38 D(7,18,19,20) -138.2023 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.555865 2.744384 -0.004563 2 6 0 0.383102 2.321236 -0.357948 3 1 0 0.348201 2.270461 -1.446986 4 1 0 1.198650 2.980813 -0.069918 5 6 0 0.608598 0.937891 0.228611 6 1 0 0.692090 0.984692 1.317742 7 6 0 -0.545534 -0.002586 -0.144357 8 1 0 -0.614307 -0.074724 -1.235623 9 6 0 -1.838272 0.435013 0.439521 10 1 0 -1.817014 1.009588 1.357086 11 6 0 -3.127963 -0.105620 -0.049781 12 1 0 -3.346999 -1.080055 0.404206 13 1 0 -3.111366 -0.259173 -1.130642 14 1 0 -3.959167 0.554847 0.195980 15 8 0 1.857147 0.513495 -0.293144 16 8 0 2.456136 -0.425883 0.587815 17 1 0 2.095237 -1.261393 0.255803 18 8 0 -0.361231 -1.343811 0.350824 19 8 0 0.535459 -2.035950 -0.534965 20 1 0 0.102132 -2.892160 -0.586730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088850 0.000000 3 H 1.767066 1.090780 0.000000 4 H 1.771579 1.087714 1.767535 0.000000 5 C 2.161888 1.519389 2.156659 2.147280 0.000000 6 H 2.530296 2.165585 3.068417 2.483284 1.093329 7 C 2.750544 2.511600 2.768095 3.456644 1.534804 8 H 3.076734 2.739665 2.543814 3.739250 2.159831 9 C 2.678614 3.021307 3.421761 3.995438 2.506899 10 H 2.540493 3.082576 3.760423 3.875087 2.676227 11 C 3.839304 4.279272 4.436402 5.314701 3.889512 12 H 4.752248 5.105224 5.320468 6.113785 4.444062 13 H 4.101219 4.412128 4.297410 5.495352 4.137471 14 H 4.051760 4.720410 4.918953 5.706058 4.583914 15 O 3.298904 2.333438 2.587508 2.563417 1.418173 16 O 4.412896 3.569117 3.981718 3.690455 2.324285 17 H 4.810652 4.017875 4.292507 4.348134 2.654747 18 O 4.108226 3.806437 4.098583 4.616560 2.482271 19 O 4.931927 4.363440 4.405908 5.081732 3.071177 20 H 5.704603 5.225971 5.239584 5.996770 3.948490 6 7 8 9 10 6 H 0.000000 7 C 2.155033 0.000000 8 H 3.057566 1.095808 0.000000 9 C 2.734255 1.484445 2.136359 0.000000 10 H 2.509536 2.212576 3.056858 1.082827 0.000000 11 C 4.201393 2.586213 2.779504 1.481554 2.222960 12 H 4.627307 3.051240 3.341756 2.138443 2.759610 13 H 4.691275 2.760813 2.506062 2.137306 3.077969 14 H 4.803885 3.475551 3.692416 2.138193 2.478664 15 O 2.043120 2.461981 2.709678 3.768166 4.058180 16 O 2.373683 3.118538 3.588295 4.382359 4.572983 17 H 2.853319 2.952693 3.312728 4.287661 4.655737 18 O 2.732461 1.441547 2.047302 2.313813 2.944547 19 O 3.547017 2.335742 2.378926 3.562285 4.288274 20 H 4.359477 2.994127 2.978639 3.986030 4.762896 11 12 13 14 15 11 C 0.000000 12 H 1.097090 0.000000 13 H 1.091840 1.756453 0.000000 14 H 1.089732 1.758128 1.772377 0.000000 15 O 5.029299 5.487152 5.097503 5.836991 0.000000 16 O 5.629499 5.842777 5.829063 6.501652 1.420319 17 H 5.358265 5.447278 5.480455 6.321243 1.873034 18 O 3.057516 2.997871 3.306724 4.071121 2.964031 19 O 4.169201 4.107220 4.100134 5.239101 2.881840 20 H 4.299608 4.020222 4.189872 5.384110 3.842493 16 17 18 19 20 16 O 0.000000 17 H 0.968792 0.000000 18 O 2.972594 2.459686 0.000000 19 O 2.746262 1.912632 1.437961 0.000000 20 H 3.606025 2.709563 1.868447 0.961014 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.508352 2.750960 0.005465 2 6 0 -0.421809 2.313184 0.364277 3 1 0 -0.380724 2.265095 1.453222 4 1 0 -1.249457 2.958765 0.079065 5 6 0 -0.627501 0.925202 -0.218593 6 1 0 -0.717105 0.968522 -1.307382 7 6 0 0.543700 0.004465 0.150400 8 1 0 0.619013 -0.064426 1.241444 9 6 0 1.826209 0.462035 -0.440680 10 1 0 1.791031 1.034409 -1.359193 11 6 0 3.126973 -0.056467 0.043232 12 1 0 3.359703 -1.028064 -0.410026 13 1 0 3.118211 -0.208181 1.124445 14 1 0 3.946030 0.617039 -0.207864 15 8 0 -1.866350 0.481436 0.310123 16 8 0 -2.454201 -0.469322 -0.566118 17 1 0 -2.078037 -1.298170 -0.234348 18 8 0 0.378954 -1.340553 -0.341376 19 8 0 -0.501912 -2.045561 0.550124 20 1 0 -0.054371 -2.894461 0.601330 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0848251 1.2626712 0.8594947 ********************************************************************** 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 -- -19.32804 -19.32552 -19.29966 -19.28595 -10.35063 Alpha occ. eigenvalues -- -10.34065 -10.31541 -10.29276 -10.28153 -1.24808 Alpha occ. eigenvalues -- -1.21906 -1.04204 -1.00151 -0.90016 -0.85178 Alpha occ. eigenvalues -- -0.78802 -0.71432 -0.68149 -0.64815 -0.61828 Alpha occ. eigenvalues -- -0.59967 -0.57810 -0.55192 -0.52772 -0.51834 Alpha occ. eigenvalues -- -0.51502 -0.49212 -0.48717 -0.47643 -0.46746 Alpha occ. eigenvalues -- -0.45181 -0.43458 -0.42494 -0.37354 -0.36105 Alpha occ. eigenvalues -- -0.34171 -0.29891 Alpha virt. eigenvalues -- 0.02522 0.03119 0.03857 0.03982 0.05129 Alpha virt. eigenvalues -- 0.05451 0.05847 0.05959 0.07049 0.07768 Alpha virt. eigenvalues -- 0.08079 0.08882 0.10224 0.10561 0.11048 Alpha virt. eigenvalues -- 0.11541 0.11876 0.12043 0.12248 0.13049 Alpha virt. eigenvalues -- 0.13624 0.13697 0.14522 0.14771 0.14937 Alpha virt. eigenvalues -- 0.15727 0.16044 0.16449 0.16844 0.17438 Alpha virt. eigenvalues -- 0.18044 0.18472 0.19371 0.20410 0.20487 Alpha virt. eigenvalues -- 0.21405 0.21570 0.22186 0.22617 0.23190 Alpha virt. eigenvalues -- 0.23516 0.23941 0.24745 0.25014 0.25407 Alpha virt. eigenvalues -- 0.26226 0.26956 0.27308 0.27856 0.28426 Alpha virt. eigenvalues -- 0.28728 0.28940 0.29779 0.30055 0.30963 Alpha virt. eigenvalues -- 0.31414 0.31936 0.32307 0.32917 0.33574 Alpha virt. eigenvalues -- 0.33747 0.34191 0.34497 0.34979 0.35639 Alpha virt. eigenvalues -- 0.35826 0.36804 0.37049 0.37623 0.38022 Alpha virt. eigenvalues -- 0.38408 0.38799 0.39328 0.39841 0.40312 Alpha virt. eigenvalues -- 0.40536 0.40885 0.41442 0.41665 0.42008 Alpha virt. eigenvalues -- 0.42770 0.43179 0.43873 0.44361 0.44980 Alpha virt. eigenvalues -- 0.45109 0.45611 0.46341 0.46754 0.47321 Alpha virt. eigenvalues -- 0.47381 0.47910 0.48722 0.49333 0.49746 Alpha virt. eigenvalues -- 0.50369 0.50643 0.51408 0.51870 0.52103 Alpha virt. eigenvalues -- 0.52477 0.53452 0.53727 0.54619 0.55019 Alpha virt. eigenvalues -- 0.55372 0.56568 0.57084 0.57288 0.57474 Alpha virt. eigenvalues -- 0.58795 0.59746 0.60656 0.60713 0.61412 Alpha virt. eigenvalues -- 0.61787 0.62291 0.63288 0.64094 0.65130 Alpha virt. eigenvalues -- 0.66312 0.66415 0.67681 0.68688 0.69444 Alpha virt. eigenvalues -- 0.69827 0.70877 0.71696 0.72540 0.73466 Alpha virt. eigenvalues -- 0.73801 0.74205 0.74958 0.75764 0.76492 Alpha virt. eigenvalues -- 0.76838 0.77447 0.78012 0.79051 0.79341 Alpha virt. eigenvalues -- 0.80253 0.81570 0.82195 0.82604 0.83085 Alpha virt. eigenvalues -- 0.83910 0.84798 0.85108 0.85381 0.86562 Alpha virt. eigenvalues -- 0.86865 0.87183 0.87713 0.88574 0.88953 Alpha virt. eigenvalues -- 0.89256 0.90122 0.90759 0.91217 0.91515 Alpha virt. eigenvalues -- 0.92698 0.93180 0.94047 0.94736 0.94970 Alpha virt. eigenvalues -- 0.95919 0.96657 0.97114 0.97398 0.98016 Alpha virt. eigenvalues -- 0.98614 0.99636 0.99907 1.00406 1.00873 Alpha virt. eigenvalues -- 1.01524 1.02708 1.03232 1.03978 1.05081 Alpha virt. eigenvalues -- 1.05225 1.05991 1.06205 1.07540 1.07946 Alpha virt. eigenvalues -- 1.08593 1.09171 1.09379 1.10117 1.11101 Alpha virt. eigenvalues -- 1.11435 1.12136 1.12769 1.13165 1.14014 Alpha virt. eigenvalues -- 1.14559 1.14921 1.16425 1.16742 1.17356 Alpha virt. eigenvalues -- 1.18027 1.19306 1.19859 1.20464 1.21070 Alpha virt. eigenvalues -- 1.21171 1.22609 1.23957 1.24751 1.25361 Alpha virt. eigenvalues -- 1.26215 1.26725 1.26989 1.28278 1.28982 Alpha virt. eigenvalues -- 1.29766 1.30631 1.31387 1.32128 1.32307 Alpha virt. eigenvalues -- 1.33469 1.34488 1.36196 1.36847 1.37030 Alpha virt. eigenvalues -- 1.37527 1.38551 1.40520 1.41066 1.42035 Alpha virt. eigenvalues -- 1.42761 1.43813 1.44223 1.44658 1.45421 Alpha virt. eigenvalues -- 1.45905 1.46755 1.47819 1.49225 1.50291 Alpha virt. eigenvalues -- 1.50643 1.51232 1.51997 1.52664 1.53390 Alpha virt. eigenvalues -- 1.54624 1.54880 1.55016 1.56399 1.56523 Alpha virt. eigenvalues -- 1.57005 1.57649 1.58247 1.59395 1.60114 Alpha virt. eigenvalues -- 1.60594 1.60742 1.61462 1.62445 1.63447 Alpha virt. eigenvalues -- 1.64001 1.64327 1.65686 1.66270 1.66886 Alpha virt. eigenvalues -- 1.68301 1.69883 1.70204 1.70543 1.71307 Alpha virt. eigenvalues -- 1.72164 1.72944 1.73651 1.74380 1.74794 Alpha virt. eigenvalues -- 1.76505 1.77563 1.77912 1.78782 1.79846 Alpha virt. eigenvalues -- 1.80667 1.81409 1.81882 1.82803 1.83766 Alpha virt. eigenvalues -- 1.83958 1.84575 1.86743 1.87087 1.89143 Alpha virt. eigenvalues -- 1.90392 1.90662 1.92179 1.92998 1.94453 Alpha virt. eigenvalues -- 1.94833 1.95397 1.97475 1.98556 1.99472 Alpha virt. eigenvalues -- 1.99879 2.01066 2.01659 2.02136 2.03927 Alpha virt. eigenvalues -- 2.05373 2.06561 2.07830 2.09120 2.09750 Alpha virt. eigenvalues -- 2.11057 2.11894 2.12712 2.13343 2.14262 Alpha virt. eigenvalues -- 2.15650 2.16401 2.17206 2.19168 2.20317 Alpha virt. eigenvalues -- 2.21201 2.22561 2.23421 2.23864 2.25048 Alpha virt. eigenvalues -- 2.26185 2.26964 2.28587 2.29734 2.30191 Alpha virt. eigenvalues -- 2.31465 2.32595 2.34179 2.34824 2.36573 Alpha virt. eigenvalues -- 2.37964 2.40583 2.42122 2.42595 2.45558 Alpha virt. eigenvalues -- 2.47309 2.47710 2.48561 2.50321 2.50865 Alpha virt. eigenvalues -- 2.52227 2.53260 2.55876 2.57051 2.59362 Alpha virt. eigenvalues -- 2.60967 2.62399 2.64044 2.65731 2.66589 Alpha virt. eigenvalues -- 2.70186 2.70675 2.72324 2.74310 2.75323 Alpha virt. eigenvalues -- 2.76111 2.78331 2.79393 2.81901 2.83367 Alpha virt. eigenvalues -- 2.86408 2.87917 2.90418 2.92286 2.93508 Alpha virt. eigenvalues -- 2.95926 2.97004 2.98576 2.99145 3.00637 Alpha virt. eigenvalues -- 3.05063 3.05559 3.06890 3.07781 3.11678 Alpha virt. eigenvalues -- 3.12491 3.13093 3.14075 3.17356 3.18730 Alpha virt. eigenvalues -- 3.20030 3.21519 3.23401 3.24067 3.25204 Alpha virt. eigenvalues -- 3.26670 3.29263 3.31170 3.31683 3.32661 Alpha virt. eigenvalues -- 3.33639 3.35231 3.37116 3.39906 3.41004 Alpha virt. eigenvalues -- 3.41326 3.41964 3.43588 3.44872 3.44921 Alpha virt. eigenvalues -- 3.45746 3.47631 3.48158 3.49682 3.50990 Alpha virt. eigenvalues -- 3.52541 3.53980 3.54795 3.57222 3.59581 Alpha virt. eigenvalues -- 3.61625 3.62042 3.64249 3.66187 3.66374 Alpha virt. eigenvalues -- 3.68119 3.68319 3.70970 3.72305 3.73315 Alpha virt. eigenvalues -- 3.74259 3.74546 3.75674 3.76150 3.78440 Alpha virt. eigenvalues -- 3.80172 3.81490 3.82203 3.83423 3.85363 Alpha virt. eigenvalues -- 3.86693 3.87952 3.88733 3.92341 3.93321 Alpha virt. eigenvalues -- 3.94489 3.96009 3.97836 3.98217 3.99787 Alpha virt. eigenvalues -- 4.00692 4.02546 4.02945 4.03255 4.05527 Alpha virt. eigenvalues -- 4.08192 4.09362 4.10084 4.12179 4.12478 Alpha virt. eigenvalues -- 4.13324 4.14543 4.15105 4.17115 4.17407 Alpha virt. eigenvalues -- 4.20163 4.20465 4.21463 4.23292 4.25561 Alpha virt. eigenvalues -- 4.26143 4.27363 4.28303 4.30750 4.32540 Alpha virt. eigenvalues -- 4.34341 4.34799 4.37082 4.39585 4.39945 Alpha virt. eigenvalues -- 4.41269 4.42583 4.45072 4.45424 4.46692 Alpha virt. eigenvalues -- 4.49324 4.49763 4.52050 4.53662 4.55539 Alpha virt. eigenvalues -- 4.56428 4.57573 4.58787 4.60302 4.61398 Alpha virt. eigenvalues -- 4.62095 4.63490 4.66443 4.67554 4.69413 Alpha virt. eigenvalues -- 4.69921 4.72210 4.74197 4.74763 4.76207 Alpha virt. eigenvalues -- 4.76529 4.78474 4.81834 4.83029 4.84236 Alpha virt. eigenvalues -- 4.86855 4.87932 4.89346 4.92165 4.92816 Alpha virt. eigenvalues -- 4.94468 4.94912 4.97345 4.98466 4.99865 Alpha virt. eigenvalues -- 5.00871 5.02747 5.04299 5.06001 5.08407 Alpha virt. eigenvalues -- 5.09728 5.11122 5.12848 5.14985 5.16656 Alpha virt. eigenvalues -- 5.16872 5.19076 5.19839 5.21653 5.23623 Alpha virt. eigenvalues -- 5.24604 5.25837 5.27902 5.29620 5.30454 Alpha virt. eigenvalues -- 5.32575 5.34708 5.37463 5.38101 5.40708 Alpha virt. eigenvalues -- 5.41976 5.44796 5.48571 5.51057 5.53461 Alpha virt. eigenvalues -- 5.57414 5.60156 5.60997 5.63734 5.67167 Alpha virt. eigenvalues -- 5.72800 5.75120 5.77594 5.83788 5.84930 Alpha virt. eigenvalues -- 5.87740 5.92222 5.96206 5.97209 5.98245 Alpha virt. eigenvalues -- 6.00493 6.03278 6.05790 6.08426 6.16249 Alpha virt. eigenvalues -- 6.17477 6.25981 6.27575 6.34240 6.35107 Alpha virt. eigenvalues -- 6.37123 6.38577 6.47065 6.49182 6.50783 Alpha virt. eigenvalues -- 6.51037 6.52826 6.54504 6.57166 6.59505 Alpha virt. eigenvalues -- 6.60896 6.64562 6.65771 6.71117 6.75118 Alpha virt. eigenvalues -- 6.76499 6.79725 6.82019 6.85390 6.87879 Alpha virt. eigenvalues -- 6.91413 6.92205 6.95624 6.97436 7.00743 Alpha virt. eigenvalues -- 7.02079 7.02430 7.04641 7.06622 7.10154 Alpha virt. eigenvalues -- 7.11926 7.12197 7.15106 7.20377 7.22988 Alpha virt. eigenvalues -- 7.27606 7.28374 7.34652 7.44019 7.47208 Alpha virt. eigenvalues -- 7.53975 7.58215 7.66838 7.78735 7.80959 Alpha virt. eigenvalues -- 7.84339 7.93222 8.19077 8.27886 8.33189 Alpha virt. eigenvalues -- 8.42612 14.79692 15.23273 15.62082 15.79535 Alpha virt. eigenvalues -- 16.44339 17.15187 17.73026 18.31022 19.42507 Beta occ. eigenvalues -- -19.32747 -19.32410 -19.29963 -19.28594 -10.35137 Beta occ. eigenvalues -- -10.34060 -10.30441 -10.29344 -10.28137 -1.24558 Beta occ. eigenvalues -- -1.21881 -1.03821 -1.00099 -0.88384 -0.84785 Beta occ. eigenvalues -- -0.78506 -0.70640 -0.67201 -0.64121 -0.61651 Beta occ. eigenvalues -- -0.59543 -0.57605 -0.54692 -0.52596 -0.51738 Beta occ. eigenvalues -- -0.50035 -0.48590 -0.48516 -0.47462 -0.46582 Beta occ. eigenvalues -- -0.44750 -0.43289 -0.42360 -0.37144 -0.35971 Beta occ. eigenvalues -- -0.34036 Beta virt. eigenvalues -- -0.01111 0.02731 0.03231 0.04042 0.04156 Beta virt. eigenvalues -- 0.05394 0.05699 0.06005 0.06053 0.07139 Beta virt. eigenvalues -- 0.07900 0.08216 0.09403 0.10315 0.10879 Beta virt. eigenvalues -- 0.11253 0.11707 0.12006 0.12226 0.12423 Beta virt. eigenvalues -- 0.13123 0.13757 0.13865 0.14625 0.14925 Beta virt. eigenvalues -- 0.15071 0.15922 0.16178 0.16616 0.16925 Beta virt. eigenvalues -- 0.17845 0.18181 0.18599 0.19481 0.20498 Beta virt. eigenvalues -- 0.20586 0.21503 0.21718 0.22423 0.22790 Beta virt. eigenvalues -- 0.23502 0.23736 0.24083 0.24848 0.25146 Beta virt. eigenvalues -- 0.25533 0.26352 0.27012 0.27403 0.28012 Beta virt. eigenvalues -- 0.28482 0.28893 0.29053 0.29942 0.30187 Beta virt. eigenvalues -- 0.31077 0.31532 0.32190 0.32413 0.33059 Beta virt. eigenvalues -- 0.33727 0.33842 0.34558 0.34691 0.35212 Beta virt. eigenvalues -- 0.35753 0.36166 0.36892 0.37135 0.37747 Beta virt. eigenvalues -- 0.38105 0.38566 0.38973 0.39411 0.39920 Beta virt. eigenvalues -- 0.40381 0.40740 0.40984 0.41553 0.41866 Beta virt. eigenvalues -- 0.42098 0.42884 0.43526 0.44094 0.44559 Beta virt. eigenvalues -- 0.45031 0.45230 0.45686 0.46414 0.46861 Beta virt. eigenvalues -- 0.47381 0.47514 0.48051 0.48849 0.49365 Beta virt. eigenvalues -- 0.49845 0.50440 0.50695 0.51469 0.51947 Beta virt. eigenvalues -- 0.52232 0.52561 0.53525 0.53762 0.54682 Beta virt. eigenvalues -- 0.55233 0.55652 0.56608 0.57223 0.57318 Beta virt. eigenvalues -- 0.57528 0.58921 0.59811 0.60734 0.60843 Beta virt. eigenvalues -- 0.61493 0.61851 0.62363 0.63301 0.64310 Beta virt. eigenvalues -- 0.65074 0.66448 0.66600 0.67707 0.68720 Beta virt. eigenvalues -- 0.69452 0.69827 0.70961 0.71724 0.72617 Beta virt. eigenvalues -- 0.73595 0.73804 0.74346 0.75056 0.75799 Beta virt. eigenvalues -- 0.76564 0.76948 0.77473 0.78009 0.79266 Beta virt. eigenvalues -- 0.79611 0.80368 0.81577 0.82357 0.82646 Beta virt. eigenvalues -- 0.83121 0.84010 0.84853 0.85155 0.85467 Beta virt. eigenvalues -- 0.86604 0.86867 0.87313 0.87767 0.88699 Beta virt. eigenvalues -- 0.88998 0.89292 0.90286 0.90825 0.91304 Beta virt. eigenvalues -- 0.91572 0.92774 0.93165 0.94090 0.94787 Beta virt. eigenvalues -- 0.95139 0.96013 0.96757 0.97252 0.97603 Beta virt. eigenvalues -- 0.98064 0.98673 0.99724 0.99921 1.00377 Beta virt. eigenvalues -- 1.00896 1.01596 1.02800 1.03226 1.04119 Beta virt. eigenvalues -- 1.05079 1.05349 1.06001 1.06311 1.07530 Beta virt. eigenvalues -- 1.08018 1.08650 1.09220 1.09534 1.10178 Beta virt. eigenvalues -- 1.11128 1.11430 1.12175 1.12918 1.13186 Beta virt. eigenvalues -- 1.14091 1.14522 1.14933 1.16443 1.16781 Beta virt. eigenvalues -- 1.17365 1.18079 1.19347 1.19963 1.20449 Beta virt. eigenvalues -- 1.21051 1.21486 1.22653 1.23998 1.24726 Beta virt. eigenvalues -- 1.25368 1.26228 1.26763 1.27190 1.28308 Beta virt. eigenvalues -- 1.28985 1.29684 1.30647 1.31439 1.32227 Beta virt. eigenvalues -- 1.32307 1.33506 1.34595 1.36189 1.36899 Beta virt. eigenvalues -- 1.36990 1.37541 1.38542 1.40591 1.41512 Beta virt. eigenvalues -- 1.42042 1.42811 1.43857 1.44332 1.44695 Beta virt. eigenvalues -- 1.45501 1.45980 1.46739 1.47842 1.49267 Beta virt. eigenvalues -- 1.50419 1.50724 1.51366 1.52330 1.52733 Beta virt. eigenvalues -- 1.53407 1.54683 1.54922 1.55096 1.56445 Beta virt. eigenvalues -- 1.56741 1.57209 1.57736 1.58386 1.59466 Beta virt. eigenvalues -- 1.60260 1.60674 1.60777 1.61548 1.62833 Beta virt. eigenvalues -- 1.63559 1.64053 1.64370 1.65789 1.66409 Beta virt. eigenvalues -- 1.67112 1.68705 1.69978 1.70287 1.70755 Beta virt. eigenvalues -- 1.71334 1.72303 1.73030 1.73734 1.74556 Beta virt. eigenvalues -- 1.74832 1.76702 1.77656 1.78319 1.78871 Beta virt. eigenvalues -- 1.80139 1.80875 1.81597 1.82002 1.82944 Beta virt. eigenvalues -- 1.83947 1.84123 1.84794 1.86968 1.87159 Beta virt. eigenvalues -- 1.89333 1.90554 1.90801 1.92422 1.93112 Beta virt. eigenvalues -- 1.94564 1.94932 1.95536 1.97662 1.98820 Beta virt. eigenvalues -- 1.99579 2.00026 2.01278 2.01850 2.02246 Beta virt. eigenvalues -- 2.04128 2.05544 2.06793 2.07953 2.09215 Beta virt. eigenvalues -- 2.09938 2.11304 2.12013 2.12883 2.13459 Beta virt. eigenvalues -- 2.14504 2.15794 2.16760 2.17342 2.19350 Beta virt. eigenvalues -- 2.20513 2.21320 2.22640 2.23532 2.24051 Beta virt. eigenvalues -- 2.25431 2.26336 2.27076 2.28661 2.29781 Beta virt. eigenvalues -- 2.30415 2.31624 2.32667 2.34306 2.35061 Beta virt. eigenvalues -- 2.36597 2.38190 2.40701 2.42396 2.42742 Beta virt. eigenvalues -- 2.45702 2.47479 2.48109 2.48609 2.50488 Beta virt. eigenvalues -- 2.50997 2.52301 2.53321 2.56011 2.57181 Beta virt. eigenvalues -- 2.59411 2.61102 2.62511 2.64453 2.65938 Beta virt. eigenvalues -- 2.66714 2.70420 2.70807 2.72449 2.74629 Beta virt. eigenvalues -- 2.75527 2.76254 2.78418 2.79499 2.82023 Beta virt. eigenvalues -- 2.83548 2.86627 2.88172 2.90886 2.92589 Beta virt. eigenvalues -- 2.93631 2.96033 2.97163 2.98843 2.99839 Beta virt. eigenvalues -- 3.00813 3.05169 3.05767 3.07210 3.07979 Beta virt. eigenvalues -- 3.11949 3.13273 3.13526 3.14671 3.17860 Beta virt. eigenvalues -- 3.19205 3.20462 3.22285 3.23594 3.24322 Beta virt. eigenvalues -- 3.25384 3.27246 3.29450 3.31419 3.32026 Beta virt. eigenvalues -- 3.32915 3.34060 3.35796 3.37636 3.40500 Beta virt. eigenvalues -- 3.41281 3.41864 3.42463 3.44155 3.45155 Beta virt. eigenvalues -- 3.45229 3.46349 3.48032 3.48492 3.50217 Beta virt. eigenvalues -- 3.51192 3.53171 3.54545 3.55009 3.57570 Beta virt. eigenvalues -- 3.60116 3.62239 3.62868 3.64613 3.66581 Beta virt. eigenvalues -- 3.66651 3.68268 3.69014 3.71512 3.73239 Beta virt. eigenvalues -- 3.73677 3.74837 3.75407 3.76131 3.76578 Beta virt. eigenvalues -- 3.79124 3.80614 3.82273 3.83004 3.83899 Beta virt. eigenvalues -- 3.86111 3.87046 3.88307 3.89173 3.92569 Beta virt. eigenvalues -- 3.93634 3.95239 3.96193 3.98169 3.98324 Beta virt. eigenvalues -- 4.00198 4.01401 4.02945 4.03320 4.03482 Beta virt. eigenvalues -- 4.05659 4.08538 4.09713 4.10365 4.12528 Beta virt. eigenvalues -- 4.13032 4.13479 4.14938 4.15416 4.17285 Beta virt. eigenvalues -- 4.17846 4.20323 4.20802 4.21963 4.23526 Beta virt. eigenvalues -- 4.25861 4.26362 4.27935 4.28510 4.30899 Beta virt. eigenvalues -- 4.32831 4.34648 4.35218 4.37391 4.39997 Beta virt. eigenvalues -- 4.40029 4.41643 4.42969 4.45344 4.45988 Beta virt. eigenvalues -- 4.46935 4.49766 4.49962 4.52485 4.53786 Beta virt. eigenvalues -- 4.55821 4.56540 4.57818 4.59114 4.60543 Beta virt. eigenvalues -- 4.61803 4.62591 4.63656 4.66666 4.67939 Beta virt. eigenvalues -- 4.69619 4.70110 4.72380 4.74679 4.75137 Beta virt. eigenvalues -- 4.76392 4.76889 4.78821 4.82042 4.83250 Beta virt. eigenvalues -- 4.84428 4.87015 4.88147 4.89609 4.92424 Beta virt. eigenvalues -- 4.93079 4.94766 4.94980 4.97634 4.98609 Beta virt. eigenvalues -- 5.00178 5.01074 5.03060 5.04476 5.06276 Beta virt. eigenvalues -- 5.08622 5.10417 5.11424 5.13279 5.15211 Beta virt. eigenvalues -- 5.16774 5.17034 5.19438 5.19980 5.21704 Beta virt. eigenvalues -- 5.23773 5.24944 5.26040 5.28119 5.29750 Beta virt. eigenvalues -- 5.30666 5.32869 5.34943 5.37699 5.38270 Beta virt. eigenvalues -- 5.40863 5.42211 5.44961 5.48904 5.51442 Beta virt. eigenvalues -- 5.53528 5.57685 5.60305 5.61101 5.63997 Beta virt. eigenvalues -- 5.67222 5.72908 5.75339 5.78105 5.84008 Beta virt. eigenvalues -- 5.85046 5.88095 5.92443 5.96362 5.97437 Beta virt. eigenvalues -- 5.98435 6.00751 6.03641 6.05870 6.08602 Beta virt. eigenvalues -- 6.16349 6.17516 6.26180 6.27823 6.34325 Beta virt. eigenvalues -- 6.35302 6.37235 6.38676 6.47186 6.49332 Beta virt. eigenvalues -- 6.50914 6.51118 6.52917 6.54566 6.57209 Beta virt. eigenvalues -- 6.59586 6.60957 6.64625 6.65873 6.71177 Beta virt. eigenvalues -- 6.75196 6.76636 6.79774 6.82068 6.85529 Beta virt. eigenvalues -- 6.87941 6.91473 6.92333 6.95696 6.97519 Beta virt. eigenvalues -- 7.00798 7.02121 7.02490 7.04722 7.06814 Beta virt. eigenvalues -- 7.10207 7.12104 7.12288 7.15189 7.20491 Beta virt. eigenvalues -- 7.23052 7.27667 7.28559 7.34763 7.44076 Beta virt. eigenvalues -- 7.47230 7.54198 7.58398 7.66893 7.78842 Beta virt. eigenvalues -- 7.81029 7.84347 7.93399 8.19210 8.27906 Beta virt. eigenvalues -- 8.33312 8.42636 14.80030 15.23290 15.62131 Beta virt. eigenvalues -- 15.79601 16.45734 17.15234 17.73044 18.31082 Beta virt. eigenvalues -- 19.42889 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.358008 0.326098 -0.000673 -0.042000 0.027129 0.017087 2 C 0.326098 6.140126 0.398746 0.462452 -0.293190 -0.116666 3 H -0.000673 0.398746 0.400658 -0.003833 -0.009152 0.001720 4 H -0.042000 0.462452 -0.003833 0.440381 -0.094397 -0.053363 5 C 0.027129 -0.293190 -0.009152 -0.094397 5.780828 0.454438 6 H 0.017087 -0.116666 0.001720 -0.053363 0.454438 0.650596 7 C -0.022864 0.141986 -0.013094 0.041031 -0.200888 -0.170939 8 H 0.018606 -0.018619 -0.019506 -0.007968 -0.112964 0.006854 9 C -0.030403 0.014097 -0.010490 0.014272 0.078537 -0.052121 10 H 0.003962 -0.009649 0.001809 -0.000340 -0.030987 -0.013381 11 C -0.000683 -0.004545 0.001447 -0.002391 -0.009799 0.006923 12 H -0.000623 -0.001952 0.000044 -0.000124 0.001021 0.000330 13 H -0.000257 -0.000214 0.000259 -0.000035 0.008068 0.001915 14 H 0.000639 0.002260 0.000240 -0.000076 0.003299 0.000106 15 O -0.008897 0.032344 0.016497 0.027834 -0.136253 -0.092981 16 O 0.001114 -0.017084 -0.004904 -0.002032 -0.064659 -0.036632 17 H 0.000270 0.005957 0.000102 -0.000850 -0.009637 0.014988 18 O 0.005104 0.004048 0.003599 -0.005711 0.060775 0.057603 19 O -0.000820 -0.006734 -0.000648 0.000401 0.056094 -0.006605 20 H 0.000217 0.001173 -0.000208 0.000090 -0.016994 -0.001129 7 8 9 10 11 12 1 H -0.022864 0.018606 -0.030403 0.003962 -0.000683 -0.000623 2 C 0.141986 -0.018619 0.014097 -0.009649 -0.004545 -0.001952 3 H -0.013094 -0.019506 -0.010490 0.001809 0.001447 0.000044 4 H 0.041031 -0.007968 0.014272 -0.000340 -0.002391 -0.000124 5 C -0.200888 -0.112964 0.078537 -0.030987 -0.009799 0.001021 6 H -0.170939 0.006854 -0.052121 -0.013381 0.006923 0.000330 7 C 5.726048 0.315264 -0.275816 -0.031527 0.009766 -0.005175 8 H 0.315264 0.770359 -0.292459 0.038637 -0.014451 -0.008224 9 C -0.275816 -0.292459 7.105990 0.201533 -0.093746 -0.006782 10 H -0.031527 0.038637 0.201533 0.556197 -0.063061 -0.003328 11 C 0.009766 -0.014451 -0.093746 -0.063061 5.919213 0.381326 12 H -0.005175 -0.008224 -0.006782 -0.003328 0.381326 0.337408 13 H -0.015662 -0.004363 0.033263 -0.002519 0.366467 0.010211 14 H 0.000999 -0.005342 -0.065250 -0.030591 0.437907 -0.003866 15 O 0.027957 0.044562 -0.000232 0.004736 -0.002779 -0.000209 16 O 0.022807 -0.005986 0.002917 0.000066 0.000675 -0.000061 17 H 0.013881 -0.004095 -0.004450 -0.001207 0.001170 0.000079 18 O -0.119134 -0.087224 -0.021969 -0.016588 0.008568 0.006227 19 O -0.105242 0.010522 -0.006921 -0.001739 0.005359 -0.000264 20 H -0.003856 0.025506 0.003329 0.001141 -0.000782 -0.000541 13 14 15 16 17 18 1 H -0.000257 0.000639 -0.008897 0.001114 0.000270 0.005104 2 C -0.000214 0.002260 0.032344 -0.017084 0.005957 0.004048 3 H 0.000259 0.000240 0.016497 -0.004904 0.000102 0.003599 4 H -0.000035 -0.000076 0.027834 -0.002032 -0.000850 -0.005711 5 C 0.008068 0.003299 -0.136253 -0.064659 -0.009637 0.060775 6 H 0.001915 0.000106 -0.092981 -0.036632 0.014988 0.057603 7 C -0.015662 0.000999 0.027957 0.022807 0.013881 -0.119134 8 H -0.004363 -0.005342 0.044562 -0.005986 -0.004095 -0.087224 9 C 0.033263 -0.065250 -0.000232 0.002917 -0.004450 -0.021969 10 H -0.002519 -0.030591 0.004736 0.000066 -0.001207 -0.016588 11 C 0.366467 0.437907 -0.002779 0.000675 0.001170 0.008568 12 H 0.010211 -0.003866 -0.000209 -0.000061 0.000079 0.006227 13 H 0.369886 -0.008993 -0.000159 -0.000009 -0.000041 -0.009662 14 H -0.008993 0.411709 -0.000418 0.000113 0.000042 0.005243 15 O -0.000159 -0.000418 8.756661 -0.186800 0.008689 0.003293 16 O -0.000009 0.000113 -0.186800 8.598562 0.160773 -0.007932 17 H -0.000041 0.000042 0.008689 0.160773 0.543186 -0.002102 18 O -0.009662 0.005243 0.003293 -0.007932 -0.002102 8.788635 19 O -0.001060 -0.000168 -0.017214 -0.010983 -0.003254 -0.218369 20 H -0.001073 -0.000101 0.004412 -0.000534 -0.007598 0.031303 19 20 1 H -0.000820 0.000217 2 C -0.006734 0.001173 3 H -0.000648 -0.000208 4 H 0.000401 0.000090 5 C 0.056094 -0.016994 6 H -0.006605 -0.001129 7 C -0.105242 -0.003856 8 H 0.010522 0.025506 9 C -0.006921 0.003329 10 H -0.001739 0.001141 11 C 0.005359 -0.000782 12 H -0.000264 -0.000541 13 H -0.001060 -0.001073 14 H -0.000168 -0.000101 15 O -0.017214 0.004412 16 O -0.010983 -0.000534 17 H -0.003254 -0.007598 18 O -0.218369 0.031303 19 O 8.436391 0.115916 20 H 0.115916 0.738421 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002609 0.005465 0.000119 -0.002307 -0.001458 -0.001381 2 C 0.005465 0.020032 0.002603 -0.003686 -0.007615 0.002375 3 H 0.000119 0.002603 -0.001817 0.000286 -0.001027 -0.000964 4 H -0.002307 -0.003686 0.000286 0.005556 -0.000936 0.000924 5 C -0.001458 -0.007615 -0.001027 -0.000936 0.007777 0.002366 6 H -0.001381 0.002375 -0.000964 0.000924 0.002366 -0.008407 7 C 0.003471 0.007371 0.000309 -0.001903 0.000288 -0.002342 8 H 0.001592 0.003404 0.000186 -0.001134 -0.000084 0.000896 9 C -0.010374 -0.006420 -0.001218 0.006970 -0.014813 0.005063 10 H -0.001110 -0.004760 -0.000324 -0.000051 0.007358 0.001341 11 C 0.001195 0.000561 -0.000096 -0.000536 -0.002922 -0.001661 12 H -0.000355 -0.000218 -0.000055 0.000048 -0.000031 -0.000030 13 H -0.000130 -0.000521 -0.000074 -0.000004 0.000620 -0.000019 14 H 0.000407 0.000371 0.000063 -0.000070 -0.000631 -0.000103 15 O -0.000419 -0.001398 -0.000008 0.000348 0.003331 0.000745 16 O 0.000203 0.000328 0.000160 -0.000147 -0.001595 0.000366 17 H 0.000007 -0.000068 0.000016 -0.000025 0.000410 -0.000092 18 O -0.000816 -0.001393 -0.000324 0.000205 0.009682 -0.000938 19 O 0.000328 0.000802 0.000167 -0.000101 -0.003659 0.000338 20 H 0.000046 0.000086 0.000014 -0.000016 0.000057 -0.000005 7 8 9 10 11 12 1 H 0.003471 0.001592 -0.010374 -0.001110 0.001195 -0.000355 2 C 0.007371 0.003404 -0.006420 -0.004760 0.000561 -0.000218 3 H 0.000309 0.000186 -0.001218 -0.000324 -0.000096 -0.000055 4 H -0.001903 -0.001134 0.006970 -0.000051 -0.000536 0.000048 5 C 0.000288 -0.000084 -0.014813 0.007358 -0.002922 -0.000031 6 H -0.002342 0.000896 0.005063 0.001341 -0.001661 -0.000030 7 C -0.071767 0.039082 -0.057455 0.016723 0.021629 -0.000851 8 H 0.039082 0.052135 -0.058442 0.001347 0.008048 -0.000680 9 C -0.057455 -0.058442 1.354297 -0.069049 -0.077418 -0.007392 10 H 0.016723 0.001347 -0.069049 -0.075749 0.007767 0.000063 11 C 0.021629 0.008048 -0.077418 0.007767 -0.033086 0.017998 12 H -0.000851 -0.000680 -0.007392 0.000063 0.017998 0.038922 13 H 0.002286 0.001081 -0.009178 0.000090 0.001503 0.000872 14 H 0.001014 0.000161 0.005426 0.000755 0.005078 -0.003450 15 O -0.000666 -0.003834 0.001035 -0.000556 -0.000087 0.000069 16 O 0.001201 0.000238 -0.000040 -0.000098 0.000075 -0.000017 17 H -0.000194 -0.000199 0.000040 0.000016 0.000018 -0.000012 18 O -0.016317 -0.031196 0.002433 -0.000561 0.002341 0.000281 19 O 0.002987 0.008380 0.001392 -0.000060 0.000669 -0.000505 20 H 0.000282 0.000454 0.000475 -0.000072 -0.000192 -0.000146 13 14 15 16 17 18 1 H -0.000130 0.000407 -0.000419 0.000203 0.000007 -0.000816 2 C -0.000521 0.000371 -0.001398 0.000328 -0.000068 -0.001393 3 H -0.000074 0.000063 -0.000008 0.000160 0.000016 -0.000324 4 H -0.000004 -0.000070 0.000348 -0.000147 -0.000025 0.000205 5 C 0.000620 -0.000631 0.003331 -0.001595 0.000410 0.009682 6 H -0.000019 -0.000103 0.000745 0.000366 -0.000092 -0.000938 7 C 0.002286 0.001014 -0.000666 0.001201 -0.000194 -0.016317 8 H 0.001081 0.000161 -0.003834 0.000238 -0.000199 -0.031196 9 C -0.009178 0.005426 0.001035 -0.000040 0.000040 0.002433 10 H 0.000090 0.000755 -0.000556 -0.000098 0.000016 -0.000561 11 C 0.001503 0.005078 -0.000087 0.000075 0.000018 0.002341 12 H 0.000872 -0.003450 0.000069 -0.000017 -0.000012 0.000281 13 H -0.003526 0.004154 -0.000046 -0.000008 0.000012 0.001145 14 H 0.004154 0.004639 -0.000010 0.000011 0.000001 -0.000268 15 O -0.000046 -0.000010 0.001644 -0.000635 -0.000077 0.002672 16 O -0.000008 0.000011 -0.000635 0.000604 -0.000040 -0.000463 17 H 0.000012 0.000001 -0.000077 -0.000040 0.000112 0.000084 18 O 0.001145 -0.000268 0.002672 -0.000463 0.000084 0.085986 19 O -0.000145 0.000102 -0.001258 0.000284 -0.000205 -0.017263 20 H -0.000038 0.000028 -0.000134 0.000029 0.000010 -0.002338 19 20 1 H 0.000328 0.000046 2 C 0.000802 0.000086 3 H 0.000167 0.000014 4 H -0.000101 -0.000016 5 C -0.003659 0.000057 6 H 0.000338 -0.000005 7 C 0.002987 0.000282 8 H 0.008380 0.000454 9 C 0.001392 0.000475 10 H -0.000060 -0.000072 11 C 0.000669 -0.000192 12 H -0.000505 -0.000146 13 H -0.000145 -0.000038 14 H 0.000102 0.000028 15 O -0.001258 -0.000134 16 O 0.000284 0.000029 17 H -0.000205 0.000010 18 O -0.017263 -0.002338 19 O 0.032588 0.003423 20 H 0.003423 -0.001734 Mulliken charges and spin densities: 1 2 1 H 0.348984 -0.002907 2 C -1.060632 0.017320 3 H 0.237386 -0.001984 4 H 0.226660 0.003420 5 C 0.508731 -0.002883 6 H 0.331260 -0.001527 7 C 0.664458 -0.054853 8 H 0.350894 0.021435 9 C -0.593300 1.065333 10 H 0.396836 -0.116931 11 C -0.946584 -0.049117 12 H 0.294503 0.044511 13 H 0.253976 -0.001927 14 H 0.252248 0.017678 15 O -0.481041 0.000716 16 O -0.449412 0.000456 17 H 0.284097 -0.000187 18 O -0.485707 0.032952 19 O -0.244663 0.028266 20 H 0.111307 0.000228 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.247602 0.015850 5 C 0.839991 -0.004410 7 C 1.015352 -0.033417 9 C -0.196464 0.948402 11 C -0.145857 0.011144 15 O -0.481041 0.000716 16 O -0.165315 0.000269 18 O -0.485707 0.032952 19 O -0.133356 0.028494 Electronic spatial extent (au): = 1381.2637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8269 Y= -0.6682 Z= 0.5708 Tot= 3.9265 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.1380 YY= -45.4826 ZZ= -55.3633 XY= 0.8102 XZ= -0.1863 YZ= -2.9574 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4767 YY= 8.1787 ZZ= -1.7020 XY= 0.8102 XZ= -0.1863 YZ= -2.9574 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.2729 YYY= -42.6843 ZZZ= 1.5650 XYY= -9.3644 XXY= -7.1805 XXZ= 0.4356 XZZ= -1.9094 YZZ= -2.8254 YYZ= 4.6183 XYZ= -1.1744 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1051.7829 YYYY= -494.8856 ZZZZ= -132.2875 XXXY= 14.0466 XXXZ= -12.1667 YYYX= -1.4245 YYYZ= -25.0784 ZZZX= 2.2313 ZZZY= -3.9923 XXYY= -258.4995 XXZZ= -196.5154 YYZZ= -120.0590 XXYZ= -5.8821 YYXZ= 1.4795 ZZXY= 1.0846 N-N= 5.069614112605D+02 E-N=-2.181393548886D+03 KE= 4.949939891533D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00146 6.54522 2.33550 2.18325 2 C(13) 0.00658 7.39782 2.63973 2.46765 3 H(1) -0.00002 -0.09948 -0.03550 -0.03318 4 H(1) 0.00092 4.09628 1.46165 1.36637 5 C(13) 0.00048 0.54382 0.19405 0.18140 6 H(1) 0.00003 0.14991 0.05349 0.05001 7 C(13) -0.01450 -16.29661 -5.81504 -5.43597 8 H(1) 0.00812 36.28504 12.94741 12.10339 9 C(13) 0.03682 41.39040 14.76912 13.80635 10 H(1) -0.01306 -58.35601 -20.82288 -19.46547 11 C(13) -0.02610 -29.34535 -10.47115 -9.78856 12 H(1) 0.02989 133.59966 47.67168 44.56405 13 H(1) 0.00773 34.55195 12.32900 11.52529 14 H(1) 0.00674 30.14405 10.75615 10.05497 15 O(17) 0.00000 0.00157 0.00056 0.00052 16 O(17) -0.00039 0.23764 0.08480 0.07927 17 H(1) -0.00001 -0.03649 -0.01302 -0.01217 18 O(17) 0.14283 -86.58340 -30.89511 -28.88111 19 O(17) 0.00257 -1.55930 -0.55640 -0.52012 20 H(1) -0.00024 -1.06406 -0.37968 -0.35493 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002416 0.007269 -0.009684 2 Atom 0.013190 -0.005957 -0.007234 3 Atom 0.001311 -0.001486 0.000175 4 Atom 0.002090 0.000256 -0.002346 5 Atom 0.013510 -0.008062 -0.005448 6 Atom 0.008406 -0.004737 -0.003669 7 Atom 0.007046 -0.003068 -0.003978 8 Atom -0.000025 -0.005211 0.005236 9 Atom -0.550355 0.554766 -0.004411 10 Atom -0.073030 0.019321 0.053710 11 Atom 0.001621 0.007841 -0.009462 12 Atom 0.004399 0.004044 -0.008443 13 Atom 0.001152 -0.004653 0.003502 14 Atom 0.017054 -0.009549 -0.007505 15 Atom 0.003654 0.001502 -0.005156 16 Atom 0.003807 -0.002865 -0.000942 17 Atom 0.003064 -0.001057 -0.002007 18 Atom -0.104040 0.042434 0.061605 19 Atom 0.049490 0.001365 -0.050855 20 Atom -0.000554 0.005693 -0.005140 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.009444 -0.002677 0.001473 2 Atom -0.006019 -0.009625 0.001899 3 Atom -0.003722 -0.004128 0.002622 4 Atom -0.003666 -0.000195 -0.000139 5 Atom -0.002553 0.001216 0.000669 6 Atom -0.002982 0.005044 -0.000370 7 Atom 0.003303 -0.010725 -0.004506 8 Atom 0.005845 -0.012865 -0.004448 9 Atom 0.052158 0.036307 0.775055 10 Atom 0.001151 0.003809 -0.031139 11 Atom -0.009637 0.006281 0.008494 12 Atom -0.012169 0.001362 0.001643 13 Atom -0.004872 0.010930 -0.007262 14 Atom 0.000839 0.001453 0.000257 15 Atom -0.006205 0.003745 -0.003058 16 Atom 0.000751 0.001906 0.000006 17 Atom 0.001404 0.000159 -0.000302 18 Atom 0.020170 0.049935 0.109224 19 Atom 0.074846 -0.048734 -0.031023 20 Atom 0.000562 -0.001847 -0.002468 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0103 -5.482 -1.956 -1.829 0.2401 0.0479 0.9696 1 H(1) Bbb -0.0046 -2.475 -0.883 -0.826 0.7516 0.6229 -0.2169 Bcc 0.0149 7.957 2.839 2.654 -0.6143 0.7808 0.1136 Baa -0.0111 -1.491 -0.532 -0.497 0.3913 0.1208 0.9123 2 C(13) Bbb -0.0075 -1.008 -0.360 -0.336 0.1837 0.9612 -0.2060 Bcc 0.0186 2.499 0.892 0.834 0.9018 -0.2482 -0.3539 Baa -0.0041 -2.184 -0.779 -0.728 0.6359 0.7570 0.1499 3 H(1) Bbb -0.0032 -1.690 -0.603 -0.564 0.3609 -0.4634 0.8093 Bcc 0.0073 3.874 1.382 1.292 0.6822 -0.4606 -0.5679 Baa -0.0027 -1.462 -0.522 -0.488 0.5350 0.6780 0.5040 4 H(1) Bbb -0.0022 -1.181 -0.421 -0.394 -0.3037 -0.4024 0.8637 Bcc 0.0050 2.643 0.943 0.881 0.7884 -0.6151 -0.0094 Baa -0.0086 -1.150 -0.410 -0.384 0.1249 0.9591 -0.2540 5 C(13) Bbb -0.0053 -0.712 -0.254 -0.237 -0.0272 0.2592 0.9654 Bcc 0.0139 1.862 0.664 0.621 0.9918 -0.1137 0.0585 Baa -0.0061 -3.233 -1.154 -1.079 -0.3674 -0.6387 0.6761 6 H(1) Bbb -0.0047 -2.523 -0.900 -0.842 -0.0838 0.7467 0.6598 Bcc 0.0108 5.757 2.054 1.920 0.9263 -0.1857 0.3279 Baa -0.0112 -1.499 -0.535 -0.500 0.4462 0.2892 0.8469 7 C(13) Bbb -0.0039 -0.525 -0.187 -0.175 -0.3844 0.9165 -0.1105 Bcc 0.0151 2.023 0.722 0.675 0.8082 0.2763 -0.5202 Baa -0.0112 -5.996 -2.139 -2.000 0.7757 -0.3812 0.5029 8 H(1) Bbb -0.0067 -3.581 -1.278 -1.195 0.1290 0.8759 0.4650 Bcc 0.0179 9.577 3.417 3.195 -0.6177 -0.2958 0.7286 Baa -0.5528 -74.183 -26.470 -24.745 0.9971 -0.0691 0.0317 9 C(13) Bbb -0.5487 -73.637 -26.275 -24.563 -0.0656 -0.5714 0.8180 Bcc 1.1016 147.819 52.746 49.307 0.0384 0.8177 0.5743 Baa -0.0732 -39.054 -13.935 -13.027 0.9990 -0.0245 -0.0360 10 H(1) Bbb 0.0011 0.565 0.202 0.189 0.0394 0.8613 0.5066 Bcc 0.0721 38.489 13.734 12.838 0.0186 -0.5075 0.8615 Baa -0.0179 -2.401 -0.857 -0.801 -0.4618 -0.4292 0.7763 11 C(13) Bbb 0.0025 0.340 0.121 0.113 0.7199 0.3299 0.6106 Bcc 0.0154 2.061 0.736 0.688 -0.5181 0.8408 0.1566 Baa -0.0103 -5.516 -1.968 -1.840 -0.4631 -0.4772 0.7469 12 H(1) Bbb -0.0061 -3.231 -1.153 -1.078 0.5281 0.5282 0.6649 Bcc 0.0164 8.747 3.121 2.918 0.7118 -0.7024 -0.0074 Baa -0.0096 -5.111 -1.824 -1.705 -0.4353 0.5820 0.6868 13 H(1) Bbb -0.0072 -3.863 -1.378 -1.289 0.6658 0.7217 -0.1895 Bcc 0.0168 8.974 3.202 2.993 0.6060 -0.3748 0.7017 Baa -0.0096 -5.121 -1.827 -1.708 -0.0256 0.9942 -0.1045 14 H(1) Bbb -0.0076 -4.039 -1.441 -1.347 -0.0621 0.1028 0.9928 Bcc 0.0172 9.160 3.268 3.055 0.9977 0.0319 0.0591 Baa -0.0067 0.482 0.172 0.161 -0.2421 0.1736 0.9546 15 O(17) Bbb -0.0037 0.269 0.096 0.090 0.6374 0.7703 0.0215 Bcc 0.0104 -0.751 -0.268 -0.251 0.7315 -0.6136 0.2971 Baa -0.0030 0.215 0.077 0.072 -0.1462 0.9801 0.1342 16 O(17) Bbb -0.0016 0.114 0.041 0.038 -0.3074 -0.1740 0.9355 Bcc 0.0045 -0.329 -0.117 -0.110 0.9403 0.0955 0.3267 Baa -0.0022 -1.159 -0.414 -0.387 -0.1395 0.4187 0.8974 17 H(1) Bbb -0.0013 -0.707 -0.252 -0.236 -0.2588 0.8593 -0.4412 Bcc 0.0035 1.866 0.666 0.622 0.9558 0.2938 0.0116 Baa -0.1189 8.604 3.070 2.870 0.9420 0.0993 -0.3207 18 O(17) Bbb -0.0521 3.767 1.344 1.256 -0.2825 0.7507 -0.5973 Bcc 0.1710 -12.371 -4.414 -4.127 0.1814 0.6532 0.7352 Baa -0.0706 5.112 1.824 1.705 0.3628 0.0242 0.9316 19 O(17) Bbb -0.0525 3.800 1.356 1.268 -0.5236 0.8323 0.1823 Bcc 0.1232 -8.912 -3.180 -2.973 0.7709 0.5539 -0.3146 Baa -0.0062 -3.301 -1.178 -1.101 0.2900 0.1815 0.9397 20 H(1) Bbb -0.0002 -0.094 -0.033 -0.031 0.9468 -0.1975 -0.2541 Bcc 0.0064 3.394 1.211 1.132 0.1395 0.9633 -0.2291 --------------------------------------------------------------------------------- 1\1\GINC-NODE217\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\26-Nov-2017\ 0\\#opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.5558645 671,2.7443835257,-0.0045634662\C,0.3831021975,2.3212355777,-0.35794779 64\H,0.3482014291,2.2704610201,-1.4469864778\H,1.1986502944,2.98081260 45,-0.0699175475\C,0.6085978873,0.9378908083,0.2286111523\H,0.69208977 81,0.9846916915,1.3177420298\C,-0.5455342374,-0.0025861603,-0.14435730 13\H,-0.61430736,-0.0747242672,-1.2356232533\C,-1.8382719512,0.4350126 899,0.4395208785\H,-1.8170144293,1.0095884341,1.3570860644\C,-3.127962 8875,-0.1056196326,-0.0497810851\H,-3.346999448,-1.0800552512,0.404205 7111\H,-3.111366318,-0.2591734229,-1.1306421754\H,-3.9591673931,0.5548 468559,0.195979884\O,1.8571466917,0.5134946499,-0.2931441329\O,2.45613 61818,-0.4258825222,0.5878151192\H,2.0952367454,-1.2613928958,0.255803 1337\O,-0.3612313327,-1.3438113051,0.3508243948\O,0.5354589855,-2.0359 498141,-0.5349651369\H,0.1021317333,-2.8921595862,-0.586729995\\Versio n=EM64L-G09RevD.01\State=2-A\HF=-497.8355029\S2=0.754967\S2-1=0.\S2A=0 .750019\RMSD=8.594e-09\RMSF=3.801e-06\Dipole=-1.4999921,-0.2879099,-0. 2314549\Quadrupole=-4.7907953,6.0661046,-1.2753093,-0.7915921,-0.19045 11,2.1787346\PG=C01 [X(C5H11O4)]\\@ NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 4 days 11 hours 56 minutes 4.4 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 12:00:13 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: "23-hp-ss-avtz-16ooh-15-p068.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.5558645671,2.7443835257,-0.0045634662 C,0,0.3831021975,2.3212355777,-0.3579477964 H,0,0.3482014291,2.2704610201,-1.4469864778 H,0,1.1986502944,2.9808126045,-0.0699175475 C,0,0.6085978873,0.9378908083,0.2286111523 H,0,0.6920897781,0.9846916915,1.3177420298 C,0,-0.5455342374,-0.0025861603,-0.1443573013 H,0,-0.61430736,-0.0747242672,-1.2356232533 C,0,-1.8382719512,0.4350126899,0.4395208785 H,0,-1.8170144293,1.0095884341,1.3570860644 C,0,-3.1279628875,-0.1056196326,-0.0497810851 H,0,-3.346999448,-1.0800552512,0.4042057111 H,0,-3.111366318,-0.2591734229,-1.1306421754 H,0,-3.9591673931,0.5548468559,0.195979884 O,0,1.8571466917,0.5134946499,-0.2931441329 O,0,2.4561361818,-0.4258825222,0.5878151192 H,0,2.0952367454,-1.2613928958,0.2558031337 O,0,-0.3612313327,-1.3438113051,0.3508243948 O,0,0.5354589855,-2.0359498141,-0.5349651369 H,0,0.1021317333,-2.8921595862,-0.586729995 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0908 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5194 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0933 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5348 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.4182 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0958 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4844 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4415 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0828 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4816 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0971 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0918 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.4203 calculate D2E/DX2 analytically ! ! R17 R(16,17) 0.9688 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.438 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.961 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.3323 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.9642 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.8863 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.4573 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.3528 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.7909 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.9116 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 110.6394 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 105.1348 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.0097 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 108.1842 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 112.9081 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.2404 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.2495 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 112.9861 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.8824 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 106.7896 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 104.5072 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 118.205 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 121.3728 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.3785 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.1766 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.4094 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.613 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 106.7245 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.0203 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.6683 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.9387 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 101.5793 calculate D2E/DX2 analytically ! ! A30 A(7,18,19) 108.4188 calculate D2E/DX2 analytically ! ! A31 A(18,19,20) 100.4189 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -62.6226 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 58.4773 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,15) -179.3296 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 177.3364 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -61.5637 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,15) 60.6293 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 57.8403 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 178.9402 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,15) -58.8668 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 59.3833 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -64.0317 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 178.0941 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -178.3965 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 58.1885 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -59.6858 calculate D2E/DX2 analytically ! ! D16 D(15,5,7,8) -58.1366 calculate D2E/DX2 analytically ! ! D17 D(15,5,7,9) 178.4484 calculate D2E/DX2 analytically ! ! D18 D(15,5,7,18) 60.5741 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 153.9361 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,16) 35.379 calculate D2E/DX2 analytically ! ! D21 D(7,5,15,16) -85.3525 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -27.3016 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 164.4575 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -149.7915 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) 41.9676 calculate D2E/DX2 analytically ! ! D26 D(18,7,9,10) 95.496 calculate D2E/DX2 analytically ! ! D27 D(18,7,9,11) -72.7449 calculate D2E/DX2 analytically ! ! D28 D(5,7,18,19) -80.2667 calculate D2E/DX2 analytically ! ! D29 D(8,7,18,19) 39.8576 calculate D2E/DX2 analytically ! ! D30 D(9,7,18,19) 157.4163 calculate D2E/DX2 analytically ! ! D31 D(7,9,11,12) 81.821 calculate D2E/DX2 analytically ! ! D32 D(7,9,11,13) -37.0853 calculate D2E/DX2 analytically ! ! D33 D(7,9,11,14) -158.7639 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) -86.2848 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 154.8089 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,14) 33.1303 calculate D2E/DX2 analytically ! ! D37 D(5,15,16,17) 89.2379 calculate D2E/DX2 analytically ! ! D38 D(7,18,19,20) -138.2023 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.555865 2.744384 -0.004563 2 6 0 0.383102 2.321236 -0.357948 3 1 0 0.348201 2.270461 -1.446986 4 1 0 1.198650 2.980813 -0.069918 5 6 0 0.608598 0.937891 0.228611 6 1 0 0.692090 0.984692 1.317742 7 6 0 -0.545534 -0.002586 -0.144357 8 1 0 -0.614307 -0.074724 -1.235623 9 6 0 -1.838272 0.435013 0.439521 10 1 0 -1.817014 1.009588 1.357086 11 6 0 -3.127963 -0.105620 -0.049781 12 1 0 -3.346999 -1.080055 0.404206 13 1 0 -3.111366 -0.259173 -1.130642 14 1 0 -3.959167 0.554847 0.195980 15 8 0 1.857147 0.513495 -0.293144 16 8 0 2.456136 -0.425883 0.587815 17 1 0 2.095237 -1.261393 0.255803 18 8 0 -0.361231 -1.343811 0.350824 19 8 0 0.535459 -2.035950 -0.534965 20 1 0 0.102132 -2.892160 -0.586730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088850 0.000000 3 H 1.767066 1.090780 0.000000 4 H 1.771579 1.087714 1.767535 0.000000 5 C 2.161888 1.519389 2.156659 2.147280 0.000000 6 H 2.530296 2.165585 3.068417 2.483284 1.093329 7 C 2.750544 2.511600 2.768095 3.456644 1.534804 8 H 3.076734 2.739665 2.543814 3.739250 2.159831 9 C 2.678614 3.021307 3.421761 3.995438 2.506899 10 H 2.540493 3.082576 3.760423 3.875087 2.676227 11 C 3.839304 4.279272 4.436402 5.314701 3.889512 12 H 4.752248 5.105224 5.320468 6.113785 4.444062 13 H 4.101219 4.412128 4.297410 5.495352 4.137471 14 H 4.051760 4.720410 4.918953 5.706058 4.583914 15 O 3.298904 2.333438 2.587508 2.563417 1.418173 16 O 4.412896 3.569117 3.981718 3.690455 2.324285 17 H 4.810652 4.017875 4.292507 4.348134 2.654747 18 O 4.108226 3.806437 4.098583 4.616560 2.482271 19 O 4.931927 4.363440 4.405908 5.081732 3.071177 20 H 5.704603 5.225971 5.239584 5.996770 3.948490 6 7 8 9 10 6 H 0.000000 7 C 2.155033 0.000000 8 H 3.057566 1.095808 0.000000 9 C 2.734255 1.484445 2.136359 0.000000 10 H 2.509536 2.212576 3.056858 1.082827 0.000000 11 C 4.201393 2.586213 2.779504 1.481554 2.222960 12 H 4.627307 3.051240 3.341756 2.138443 2.759610 13 H 4.691275 2.760813 2.506062 2.137306 3.077969 14 H 4.803885 3.475551 3.692416 2.138193 2.478664 15 O 2.043120 2.461981 2.709678 3.768166 4.058180 16 O 2.373683 3.118538 3.588295 4.382359 4.572983 17 H 2.853319 2.952693 3.312728 4.287661 4.655737 18 O 2.732461 1.441547 2.047302 2.313813 2.944547 19 O 3.547017 2.335742 2.378926 3.562285 4.288274 20 H 4.359477 2.994127 2.978639 3.986030 4.762896 11 12 13 14 15 11 C 0.000000 12 H 1.097090 0.000000 13 H 1.091840 1.756453 0.000000 14 H 1.089732 1.758128 1.772377 0.000000 15 O 5.029299 5.487152 5.097503 5.836991 0.000000 16 O 5.629499 5.842777 5.829063 6.501652 1.420319 17 H 5.358265 5.447278 5.480455 6.321243 1.873034 18 O 3.057516 2.997871 3.306724 4.071121 2.964031 19 O 4.169201 4.107220 4.100134 5.239101 2.881840 20 H 4.299608 4.020222 4.189872 5.384110 3.842493 16 17 18 19 20 16 O 0.000000 17 H 0.968792 0.000000 18 O 2.972594 2.459686 0.000000 19 O 2.746262 1.912632 1.437961 0.000000 20 H 3.606025 2.709563 1.868447 0.961014 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.508352 2.750960 0.005465 2 6 0 -0.421809 2.313184 0.364277 3 1 0 -0.380724 2.265095 1.453222 4 1 0 -1.249457 2.958765 0.079065 5 6 0 -0.627501 0.925202 -0.218593 6 1 0 -0.717105 0.968522 -1.307382 7 6 0 0.543700 0.004465 0.150400 8 1 0 0.619013 -0.064426 1.241444 9 6 0 1.826209 0.462035 -0.440680 10 1 0 1.791031 1.034409 -1.359193 11 6 0 3.126973 -0.056467 0.043232 12 1 0 3.359703 -1.028064 -0.410026 13 1 0 3.118211 -0.208181 1.124445 14 1 0 3.946030 0.617039 -0.207864 15 8 0 -1.866350 0.481436 0.310123 16 8 0 -2.454201 -0.469322 -0.566118 17 1 0 -2.078037 -1.298170 -0.234348 18 8 0 0.378954 -1.340553 -0.341376 19 8 0 -0.501912 -2.045561 0.550124 20 1 0 -0.054371 -2.894461 0.601330 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0848251 1.2626712 0.8594947 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 506.9726067199 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 = 506.9614112605 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p068.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 = 0.7550 S= 0.5025 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) = -497.835502921 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 0.87535588D+02 **** Warning!!: The largest beta MO coefficient is 0.88560267D+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= 6.36D+01 1.35D+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= 7.46D+00 2.83D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.66D-01 6.40D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.00D-02 1.69D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.47D-04 1.14D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.50D-06 1.40D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.52D-08 1.23D-05. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.54D-10 8.41D-07. 6 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.53D-12 7.49D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.25D-14 1.06D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.88D-15 3.19D-09. 1 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.16D-15 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 481 with 63 vectors. Isotropic polarizability for W= 0.000000 85.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32804 -19.32552 -19.29966 -19.28595 -10.35063 Alpha occ. eigenvalues -- -10.34065 -10.31541 -10.29276 -10.28153 -1.24808 Alpha occ. eigenvalues -- -1.21906 -1.04204 -1.00151 -0.90016 -0.85178 Alpha occ. eigenvalues -- -0.78802 -0.71432 -0.68149 -0.64815 -0.61828 Alpha occ. eigenvalues -- -0.59967 -0.57810 -0.55192 -0.52772 -0.51835 Alpha occ. eigenvalues -- -0.51502 -0.49212 -0.48717 -0.47643 -0.46746 Alpha occ. eigenvalues -- -0.45181 -0.43458 -0.42494 -0.37354 -0.36105 Alpha occ. eigenvalues -- -0.34171 -0.29891 Alpha virt. eigenvalues -- 0.02522 0.03119 0.03857 0.03982 0.05129 Alpha virt. eigenvalues -- 0.05451 0.05847 0.05959 0.07049 0.07768 Alpha virt. eigenvalues -- 0.08079 0.08882 0.10224 0.10561 0.11048 Alpha virt. eigenvalues -- 0.11541 0.11876 0.12043 0.12248 0.13049 Alpha virt. eigenvalues -- 0.13624 0.13697 0.14522 0.14771 0.14937 Alpha virt. eigenvalues -- 0.15727 0.16044 0.16449 0.16844 0.17438 Alpha virt. eigenvalues -- 0.18044 0.18472 0.19371 0.20410 0.20487 Alpha virt. eigenvalues -- 0.21405 0.21570 0.22186 0.22617 0.23190 Alpha virt. eigenvalues -- 0.23516 0.23941 0.24745 0.25014 0.25407 Alpha virt. eigenvalues -- 0.26226 0.26956 0.27308 0.27856 0.28426 Alpha virt. eigenvalues -- 0.28728 0.28940 0.29779 0.30055 0.30963 Alpha virt. eigenvalues -- 0.31414 0.31936 0.32307 0.32917 0.33574 Alpha virt. eigenvalues -- 0.33747 0.34191 0.34497 0.34979 0.35639 Alpha virt. eigenvalues -- 0.35826 0.36804 0.37049 0.37623 0.38022 Alpha virt. eigenvalues -- 0.38408 0.38799 0.39328 0.39841 0.40312 Alpha virt. eigenvalues -- 0.40536 0.40885 0.41442 0.41665 0.42008 Alpha virt. eigenvalues -- 0.42770 0.43179 0.43873 0.44361 0.44980 Alpha virt. eigenvalues -- 0.45109 0.45611 0.46341 0.46754 0.47321 Alpha virt. eigenvalues -- 0.47381 0.47910 0.48722 0.49333 0.49746 Alpha virt. eigenvalues -- 0.50369 0.50643 0.51408 0.51870 0.52103 Alpha virt. eigenvalues -- 0.52477 0.53452 0.53727 0.54619 0.55019 Alpha virt. eigenvalues -- 0.55372 0.56568 0.57084 0.57288 0.57474 Alpha virt. eigenvalues -- 0.58795 0.59746 0.60656 0.60713 0.61412 Alpha virt. eigenvalues -- 0.61787 0.62291 0.63288 0.64094 0.65130 Alpha virt. eigenvalues -- 0.66312 0.66415 0.67681 0.68688 0.69444 Alpha virt. eigenvalues -- 0.69827 0.70877 0.71696 0.72540 0.73466 Alpha virt. eigenvalues -- 0.73801 0.74205 0.74958 0.75764 0.76492 Alpha virt. eigenvalues -- 0.76838 0.77447 0.78012 0.79051 0.79341 Alpha virt. eigenvalues -- 0.80253 0.81570 0.82195 0.82604 0.83085 Alpha virt. eigenvalues -- 0.83910 0.84798 0.85108 0.85381 0.86562 Alpha virt. eigenvalues -- 0.86865 0.87183 0.87713 0.88574 0.88953 Alpha virt. eigenvalues -- 0.89256 0.90122 0.90759 0.91217 0.91515 Alpha virt. eigenvalues -- 0.92698 0.93180 0.94047 0.94736 0.94970 Alpha virt. eigenvalues -- 0.95919 0.96657 0.97114 0.97398 0.98016 Alpha virt. eigenvalues -- 0.98614 0.99636 0.99907 1.00406 1.00873 Alpha virt. eigenvalues -- 1.01524 1.02708 1.03232 1.03978 1.05081 Alpha virt. eigenvalues -- 1.05225 1.05991 1.06205 1.07540 1.07946 Alpha virt. eigenvalues -- 1.08593 1.09171 1.09379 1.10117 1.11101 Alpha virt. eigenvalues -- 1.11435 1.12136 1.12769 1.13165 1.14014 Alpha virt. eigenvalues -- 1.14559 1.14921 1.16425 1.16742 1.17356 Alpha virt. eigenvalues -- 1.18027 1.19306 1.19859 1.20464 1.21070 Alpha virt. eigenvalues -- 1.21171 1.22609 1.23957 1.24751 1.25361 Alpha virt. eigenvalues -- 1.26215 1.26725 1.26989 1.28278 1.28982 Alpha virt. eigenvalues -- 1.29766 1.30631 1.31387 1.32128 1.32307 Alpha virt. eigenvalues -- 1.33469 1.34488 1.36196 1.36847 1.37030 Alpha virt. eigenvalues -- 1.37527 1.38551 1.40520 1.41066 1.42035 Alpha virt. eigenvalues -- 1.42761 1.43813 1.44223 1.44658 1.45421 Alpha virt. eigenvalues -- 1.45905 1.46755 1.47819 1.49225 1.50291 Alpha virt. eigenvalues -- 1.50643 1.51232 1.51997 1.52664 1.53390 Alpha virt. eigenvalues -- 1.54624 1.54880 1.55016 1.56399 1.56523 Alpha virt. eigenvalues -- 1.57005 1.57649 1.58247 1.59395 1.60114 Alpha virt. eigenvalues -- 1.60594 1.60742 1.61462 1.62445 1.63447 Alpha virt. eigenvalues -- 1.64001 1.64327 1.65686 1.66270 1.66886 Alpha virt. eigenvalues -- 1.68301 1.69883 1.70204 1.70543 1.71307 Alpha virt. eigenvalues -- 1.72164 1.72944 1.73651 1.74380 1.74794 Alpha virt. eigenvalues -- 1.76505 1.77563 1.77912 1.78782 1.79846 Alpha virt. eigenvalues -- 1.80667 1.81409 1.81882 1.82803 1.83766 Alpha virt. eigenvalues -- 1.83958 1.84575 1.86743 1.87087 1.89143 Alpha virt. eigenvalues -- 1.90392 1.90662 1.92179 1.92998 1.94453 Alpha virt. eigenvalues -- 1.94833 1.95397 1.97475 1.98556 1.99472 Alpha virt. eigenvalues -- 1.99879 2.01066 2.01659 2.02136 2.03927 Alpha virt. eigenvalues -- 2.05373 2.06561 2.07830 2.09120 2.09750 Alpha virt. eigenvalues -- 2.11057 2.11894 2.12712 2.13343 2.14262 Alpha virt. eigenvalues -- 2.15650 2.16401 2.17206 2.19168 2.20317 Alpha virt. eigenvalues -- 2.21201 2.22561 2.23421 2.23864 2.25048 Alpha virt. eigenvalues -- 2.26185 2.26964 2.28587 2.29734 2.30191 Alpha virt. eigenvalues -- 2.31465 2.32595 2.34179 2.34824 2.36573 Alpha virt. eigenvalues -- 2.37964 2.40583 2.42122 2.42595 2.45558 Alpha virt. eigenvalues -- 2.47309 2.47710 2.48561 2.50321 2.50865 Alpha virt. eigenvalues -- 2.52227 2.53260 2.55876 2.57051 2.59362 Alpha virt. eigenvalues -- 2.60967 2.62399 2.64044 2.65731 2.66589 Alpha virt. eigenvalues -- 2.70186 2.70675 2.72324 2.74310 2.75323 Alpha virt. eigenvalues -- 2.76111 2.78331 2.79393 2.81901 2.83367 Alpha virt. eigenvalues -- 2.86408 2.87917 2.90418 2.92286 2.93508 Alpha virt. eigenvalues -- 2.95926 2.97004 2.98576 2.99145 3.00637 Alpha virt. eigenvalues -- 3.05063 3.05559 3.06890 3.07781 3.11678 Alpha virt. eigenvalues -- 3.12491 3.13093 3.14075 3.17356 3.18730 Alpha virt. eigenvalues -- 3.20030 3.21519 3.23401 3.24067 3.25204 Alpha virt. eigenvalues -- 3.26670 3.29263 3.31170 3.31683 3.32661 Alpha virt. eigenvalues -- 3.33639 3.35231 3.37116 3.39906 3.41004 Alpha virt. eigenvalues -- 3.41326 3.41964 3.43588 3.44872 3.44921 Alpha virt. eigenvalues -- 3.45746 3.47631 3.48158 3.49682 3.50990 Alpha virt. eigenvalues -- 3.52541 3.53980 3.54796 3.57222 3.59581 Alpha virt. eigenvalues -- 3.61625 3.62042 3.64249 3.66187 3.66374 Alpha virt. eigenvalues -- 3.68119 3.68319 3.70970 3.72305 3.73315 Alpha virt. eigenvalues -- 3.74259 3.74546 3.75674 3.76150 3.78440 Alpha virt. eigenvalues -- 3.80172 3.81490 3.82203 3.83424 3.85363 Alpha virt. eigenvalues -- 3.86693 3.87952 3.88733 3.92341 3.93321 Alpha virt. eigenvalues -- 3.94489 3.96009 3.97836 3.98217 3.99787 Alpha virt. eigenvalues -- 4.00692 4.02546 4.02945 4.03255 4.05527 Alpha virt. eigenvalues -- 4.08192 4.09362 4.10084 4.12179 4.12478 Alpha virt. eigenvalues -- 4.13324 4.14543 4.15105 4.17115 4.17407 Alpha virt. eigenvalues -- 4.20163 4.20465 4.21463 4.23292 4.25561 Alpha virt. eigenvalues -- 4.26143 4.27363 4.28303 4.30750 4.32540 Alpha virt. eigenvalues -- 4.34341 4.34799 4.37082 4.39585 4.39945 Alpha virt. eigenvalues -- 4.41269 4.42583 4.45072 4.45424 4.46692 Alpha virt. eigenvalues -- 4.49324 4.49763 4.52050 4.53662 4.55539 Alpha virt. eigenvalues -- 4.56428 4.57573 4.58787 4.60302 4.61398 Alpha virt. eigenvalues -- 4.62095 4.63490 4.66443 4.67554 4.69413 Alpha virt. eigenvalues -- 4.69921 4.72210 4.74197 4.74763 4.76207 Alpha virt. eigenvalues -- 4.76529 4.78474 4.81834 4.83029 4.84236 Alpha virt. eigenvalues -- 4.86855 4.87932 4.89346 4.92165 4.92816 Alpha virt. eigenvalues -- 4.94468 4.94912 4.97345 4.98466 4.99865 Alpha virt. eigenvalues -- 5.00871 5.02747 5.04299 5.06001 5.08407 Alpha virt. eigenvalues -- 5.09728 5.11122 5.12848 5.14985 5.16656 Alpha virt. eigenvalues -- 5.16872 5.19076 5.19839 5.21653 5.23623 Alpha virt. eigenvalues -- 5.24604 5.25837 5.27902 5.29620 5.30454 Alpha virt. eigenvalues -- 5.32575 5.34708 5.37463 5.38101 5.40708 Alpha virt. eigenvalues -- 5.41976 5.44796 5.48571 5.51057 5.53461 Alpha virt. eigenvalues -- 5.57414 5.60156 5.60997 5.63734 5.67167 Alpha virt. eigenvalues -- 5.72800 5.75120 5.77594 5.83788 5.84930 Alpha virt. eigenvalues -- 5.87740 5.92222 5.96206 5.97209 5.98245 Alpha virt. eigenvalues -- 6.00493 6.03278 6.05790 6.08426 6.16249 Alpha virt. eigenvalues -- 6.17477 6.25981 6.27575 6.34240 6.35107 Alpha virt. eigenvalues -- 6.37123 6.38577 6.47065 6.49182 6.50783 Alpha virt. eigenvalues -- 6.51037 6.52826 6.54504 6.57166 6.59505 Alpha virt. eigenvalues -- 6.60896 6.64562 6.65771 6.71117 6.75118 Alpha virt. eigenvalues -- 6.76499 6.79725 6.82019 6.85390 6.87879 Alpha virt. eigenvalues -- 6.91413 6.92205 6.95624 6.97436 7.00743 Alpha virt. eigenvalues -- 7.02079 7.02430 7.04641 7.06622 7.10154 Alpha virt. eigenvalues -- 7.11926 7.12197 7.15106 7.20377 7.22988 Alpha virt. eigenvalues -- 7.27606 7.28374 7.34652 7.44019 7.47208 Alpha virt. eigenvalues -- 7.53975 7.58215 7.66838 7.78735 7.80959 Alpha virt. eigenvalues -- 7.84339 7.93222 8.19077 8.27886 8.33189 Alpha virt. eigenvalues -- 8.42612 14.79692 15.23273 15.62082 15.79535 Alpha virt. eigenvalues -- 16.44339 17.15187 17.73026 18.31022 19.42507 Beta occ. eigenvalues -- -19.32747 -19.32410 -19.29963 -19.28594 -10.35137 Beta occ. eigenvalues -- -10.34060 -10.30441 -10.29344 -10.28136 -1.24558 Beta occ. eigenvalues -- -1.21881 -1.03821 -1.00099 -0.88384 -0.84785 Beta occ. eigenvalues -- -0.78506 -0.70640 -0.67201 -0.64121 -0.61651 Beta occ. eigenvalues -- -0.59543 -0.57605 -0.54692 -0.52596 -0.51738 Beta occ. eigenvalues -- -0.50035 -0.48590 -0.48516 -0.47462 -0.46582 Beta occ. eigenvalues -- -0.44750 -0.43289 -0.42360 -0.37144 -0.35971 Beta occ. eigenvalues -- -0.34036 Beta virt. eigenvalues -- -0.01111 0.02731 0.03231 0.04042 0.04156 Beta virt. eigenvalues -- 0.05394 0.05699 0.06005 0.06053 0.07139 Beta virt. eigenvalues -- 0.07900 0.08216 0.09403 0.10315 0.10879 Beta virt. eigenvalues -- 0.11253 0.11707 0.12006 0.12226 0.12423 Beta virt. eigenvalues -- 0.13123 0.13757 0.13865 0.14625 0.14925 Beta virt. eigenvalues -- 0.15071 0.15922 0.16178 0.16616 0.16925 Beta virt. eigenvalues -- 0.17845 0.18181 0.18599 0.19481 0.20498 Beta virt. eigenvalues -- 0.20586 0.21503 0.21718 0.22423 0.22790 Beta virt. eigenvalues -- 0.23502 0.23736 0.24083 0.24848 0.25146 Beta virt. eigenvalues -- 0.25533 0.26352 0.27012 0.27403 0.28012 Beta virt. eigenvalues -- 0.28482 0.28893 0.29053 0.29942 0.30187 Beta virt. eigenvalues -- 0.31077 0.31532 0.32190 0.32413 0.33059 Beta virt. eigenvalues -- 0.33727 0.33842 0.34558 0.34691 0.35212 Beta virt. eigenvalues -- 0.35753 0.36166 0.36892 0.37135 0.37747 Beta virt. eigenvalues -- 0.38105 0.38566 0.38973 0.39411 0.39920 Beta virt. eigenvalues -- 0.40381 0.40740 0.40984 0.41553 0.41866 Beta virt. eigenvalues -- 0.42098 0.42884 0.43526 0.44094 0.44559 Beta virt. eigenvalues -- 0.45031 0.45230 0.45686 0.46414 0.46861 Beta virt. eigenvalues -- 0.47381 0.47514 0.48051 0.48849 0.49365 Beta virt. eigenvalues -- 0.49845 0.50440 0.50695 0.51469 0.51947 Beta virt. eigenvalues -- 0.52232 0.52561 0.53525 0.53762 0.54682 Beta virt. eigenvalues -- 0.55233 0.55652 0.56608 0.57223 0.57318 Beta virt. eigenvalues -- 0.57528 0.58921 0.59811 0.60734 0.60843 Beta virt. eigenvalues -- 0.61493 0.61851 0.62363 0.63301 0.64310 Beta virt. eigenvalues -- 0.65074 0.66448 0.66600 0.67707 0.68720 Beta virt. eigenvalues -- 0.69452 0.69827 0.70961 0.71724 0.72617 Beta virt. eigenvalues -- 0.73595 0.73804 0.74346 0.75056 0.75799 Beta virt. eigenvalues -- 0.76564 0.76948 0.77473 0.78009 0.79266 Beta virt. eigenvalues -- 0.79611 0.80368 0.81577 0.82357 0.82646 Beta virt. eigenvalues -- 0.83121 0.84010 0.84853 0.85155 0.85467 Beta virt. eigenvalues -- 0.86604 0.86867 0.87313 0.87767 0.88699 Beta virt. eigenvalues -- 0.88998 0.89292 0.90286 0.90825 0.91304 Beta virt. eigenvalues -- 0.91572 0.92774 0.93165 0.94090 0.94787 Beta virt. eigenvalues -- 0.95139 0.96013 0.96757 0.97252 0.97603 Beta virt. eigenvalues -- 0.98064 0.98673 0.99724 0.99921 1.00377 Beta virt. eigenvalues -- 1.00896 1.01596 1.02800 1.03226 1.04119 Beta virt. eigenvalues -- 1.05079 1.05349 1.06001 1.06311 1.07530 Beta virt. eigenvalues -- 1.08018 1.08650 1.09220 1.09534 1.10178 Beta virt. eigenvalues -- 1.11128 1.11430 1.12175 1.12918 1.13186 Beta virt. eigenvalues -- 1.14091 1.14522 1.14933 1.16443 1.16781 Beta virt. eigenvalues -- 1.17365 1.18079 1.19347 1.19963 1.20449 Beta virt. eigenvalues -- 1.21051 1.21486 1.22653 1.23998 1.24726 Beta virt. eigenvalues -- 1.25368 1.26228 1.26763 1.27190 1.28308 Beta virt. eigenvalues -- 1.28985 1.29684 1.30647 1.31439 1.32227 Beta virt. eigenvalues -- 1.32307 1.33506 1.34595 1.36189 1.36899 Beta virt. eigenvalues -- 1.36990 1.37541 1.38542 1.40591 1.41512 Beta virt. eigenvalues -- 1.42042 1.42811 1.43857 1.44332 1.44695 Beta virt. eigenvalues -- 1.45501 1.45980 1.46739 1.47842 1.49267 Beta virt. eigenvalues -- 1.50419 1.50724 1.51366 1.52330 1.52733 Beta virt. eigenvalues -- 1.53407 1.54683 1.54922 1.55096 1.56445 Beta virt. eigenvalues -- 1.56741 1.57209 1.57736 1.58386 1.59466 Beta virt. eigenvalues -- 1.60260 1.60674 1.60777 1.61548 1.62833 Beta virt. eigenvalues -- 1.63559 1.64053 1.64370 1.65789 1.66409 Beta virt. eigenvalues -- 1.67112 1.68705 1.69978 1.70287 1.70755 Beta virt. eigenvalues -- 1.71334 1.72303 1.73030 1.73734 1.74556 Beta virt. eigenvalues -- 1.74832 1.76702 1.77656 1.78319 1.78871 Beta virt. eigenvalues -- 1.80139 1.80875 1.81598 1.82002 1.82944 Beta virt. eigenvalues -- 1.83947 1.84123 1.84794 1.86969 1.87159 Beta virt. eigenvalues -- 1.89333 1.90554 1.90801 1.92422 1.93112 Beta virt. eigenvalues -- 1.94564 1.94932 1.95536 1.97662 1.98820 Beta virt. eigenvalues -- 1.99579 2.00026 2.01278 2.01850 2.02246 Beta virt. eigenvalues -- 2.04128 2.05544 2.06793 2.07953 2.09215 Beta virt. eigenvalues -- 2.09938 2.11304 2.12013 2.12883 2.13459 Beta virt. eigenvalues -- 2.14504 2.15794 2.16760 2.17342 2.19350 Beta virt. eigenvalues -- 2.20513 2.21320 2.22640 2.23532 2.24051 Beta virt. eigenvalues -- 2.25431 2.26336 2.27076 2.28661 2.29781 Beta virt. eigenvalues -- 2.30415 2.31624 2.32667 2.34306 2.35061 Beta virt. eigenvalues -- 2.36597 2.38190 2.40701 2.42396 2.42742 Beta virt. eigenvalues -- 2.45702 2.47479 2.48109 2.48609 2.50488 Beta virt. eigenvalues -- 2.50997 2.52301 2.53321 2.56011 2.57181 Beta virt. eigenvalues -- 2.59411 2.61102 2.62511 2.64453 2.65938 Beta virt. eigenvalues -- 2.66714 2.70420 2.70807 2.72449 2.74629 Beta virt. eigenvalues -- 2.75527 2.76254 2.78418 2.79499 2.82023 Beta virt. eigenvalues -- 2.83548 2.86627 2.88172 2.90886 2.92589 Beta virt. eigenvalues -- 2.93631 2.96033 2.97163 2.98843 2.99839 Beta virt. eigenvalues -- 3.00813 3.05169 3.05767 3.07210 3.07979 Beta virt. eigenvalues -- 3.11949 3.13273 3.13527 3.14671 3.17860 Beta virt. eigenvalues -- 3.19205 3.20462 3.22285 3.23594 3.24322 Beta virt. eigenvalues -- 3.25384 3.27246 3.29450 3.31419 3.32026 Beta virt. eigenvalues -- 3.32915 3.34060 3.35796 3.37636 3.40500 Beta virt. eigenvalues -- 3.41281 3.41864 3.42463 3.44155 3.45155 Beta virt. eigenvalues -- 3.45229 3.46349 3.48032 3.48492 3.50217 Beta virt. eigenvalues -- 3.51192 3.53171 3.54545 3.55009 3.57570 Beta virt. eigenvalues -- 3.60116 3.62239 3.62868 3.64613 3.66581 Beta virt. eigenvalues -- 3.66651 3.68268 3.69014 3.71512 3.73239 Beta virt. eigenvalues -- 3.73677 3.74837 3.75407 3.76131 3.76578 Beta virt. eigenvalues -- 3.79124 3.80614 3.82273 3.83004 3.83899 Beta virt. eigenvalues -- 3.86111 3.87046 3.88307 3.89173 3.92569 Beta virt. eigenvalues -- 3.93634 3.95239 3.96193 3.98169 3.98324 Beta virt. eigenvalues -- 4.00198 4.01401 4.02945 4.03320 4.03482 Beta virt. eigenvalues -- 4.05659 4.08538 4.09713 4.10365 4.12528 Beta virt. eigenvalues -- 4.13032 4.13479 4.14938 4.15416 4.17285 Beta virt. eigenvalues -- 4.17846 4.20323 4.20802 4.21963 4.23526 Beta virt. eigenvalues -- 4.25861 4.26362 4.27935 4.28510 4.30899 Beta virt. eigenvalues -- 4.32831 4.34648 4.35218 4.37391 4.39997 Beta virt. eigenvalues -- 4.40029 4.41643 4.42969 4.45344 4.45988 Beta virt. eigenvalues -- 4.46935 4.49766 4.49962 4.52485 4.53786 Beta virt. eigenvalues -- 4.55821 4.56540 4.57818 4.59114 4.60543 Beta virt. eigenvalues -- 4.61803 4.62591 4.63656 4.66666 4.67939 Beta virt. eigenvalues -- 4.69619 4.70110 4.72380 4.74679 4.75137 Beta virt. eigenvalues -- 4.76392 4.76889 4.78821 4.82042 4.83250 Beta virt. eigenvalues -- 4.84428 4.87015 4.88147 4.89609 4.92424 Beta virt. eigenvalues -- 4.93079 4.94766 4.94980 4.97634 4.98609 Beta virt. eigenvalues -- 5.00178 5.01074 5.03060 5.04476 5.06276 Beta virt. eigenvalues -- 5.08622 5.10417 5.11424 5.13279 5.15211 Beta virt. eigenvalues -- 5.16774 5.17034 5.19438 5.19980 5.21704 Beta virt. eigenvalues -- 5.23773 5.24944 5.26040 5.28119 5.29750 Beta virt. eigenvalues -- 5.30666 5.32869 5.34943 5.37699 5.38270 Beta virt. eigenvalues -- 5.40863 5.42211 5.44961 5.48904 5.51442 Beta virt. eigenvalues -- 5.53528 5.57685 5.60305 5.61101 5.63997 Beta virt. eigenvalues -- 5.67222 5.72908 5.75339 5.78105 5.84008 Beta virt. eigenvalues -- 5.85046 5.88095 5.92443 5.96362 5.97437 Beta virt. eigenvalues -- 5.98435 6.00751 6.03641 6.05870 6.08602 Beta virt. eigenvalues -- 6.16349 6.17516 6.26180 6.27823 6.34325 Beta virt. eigenvalues -- 6.35302 6.37235 6.38676 6.47186 6.49332 Beta virt. eigenvalues -- 6.50914 6.51118 6.52917 6.54566 6.57209 Beta virt. eigenvalues -- 6.59586 6.60957 6.64625 6.65873 6.71177 Beta virt. eigenvalues -- 6.75196 6.76636 6.79774 6.82068 6.85529 Beta virt. eigenvalues -- 6.87941 6.91473 6.92333 6.95696 6.97519 Beta virt. eigenvalues -- 7.00798 7.02121 7.02490 7.04722 7.06814 Beta virt. eigenvalues -- 7.10207 7.12104 7.12288 7.15189 7.20491 Beta virt. eigenvalues -- 7.23052 7.27667 7.28559 7.34763 7.44076 Beta virt. eigenvalues -- 7.47230 7.54198 7.58398 7.66893 7.78842 Beta virt. eigenvalues -- 7.81029 7.84347 7.93399 8.19210 8.27906 Beta virt. eigenvalues -- 8.33312 8.42636 14.80030 15.23290 15.62131 Beta virt. eigenvalues -- 15.79601 16.45734 17.15234 17.73044 18.31082 Beta virt. eigenvalues -- 19.42889 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.358008 0.326098 -0.000673 -0.042000 0.027129 0.017087 2 C 0.326098 6.140126 0.398746 0.462452 -0.293190 -0.116666 3 H -0.000673 0.398746 0.400658 -0.003833 -0.009152 0.001720 4 H -0.042000 0.462452 -0.003833 0.440381 -0.094397 -0.053363 5 C 0.027129 -0.293190 -0.009152 -0.094397 5.780828 0.454438 6 H 0.017087 -0.116666 0.001720 -0.053363 0.454438 0.650596 7 C -0.022864 0.141986 -0.013094 0.041031 -0.200888 -0.170939 8 H 0.018606 -0.018619 -0.019506 -0.007968 -0.112964 0.006854 9 C -0.030403 0.014097 -0.010490 0.014272 0.078537 -0.052121 10 H 0.003962 -0.009649 0.001809 -0.000340 -0.030987 -0.013381 11 C -0.000683 -0.004545 0.001447 -0.002391 -0.009799 0.006923 12 H -0.000623 -0.001952 0.000044 -0.000124 0.001021 0.000330 13 H -0.000257 -0.000214 0.000259 -0.000035 0.008068 0.001915 14 H 0.000639 0.002260 0.000240 -0.000076 0.003299 0.000106 15 O -0.008897 0.032344 0.016497 0.027834 -0.136253 -0.092981 16 O 0.001114 -0.017084 -0.004904 -0.002032 -0.064659 -0.036632 17 H 0.000270 0.005957 0.000102 -0.000850 -0.009637 0.014988 18 O 0.005104 0.004048 0.003599 -0.005711 0.060775 0.057603 19 O -0.000820 -0.006734 -0.000648 0.000401 0.056094 -0.006605 20 H 0.000217 0.001173 -0.000208 0.000090 -0.016994 -0.001129 7 8 9 10 11 12 1 H -0.022864 0.018606 -0.030403 0.003962 -0.000683 -0.000623 2 C 0.141986 -0.018619 0.014097 -0.009649 -0.004545 -0.001952 3 H -0.013094 -0.019506 -0.010490 0.001809 0.001447 0.000044 4 H 0.041031 -0.007968 0.014272 -0.000340 -0.002391 -0.000124 5 C -0.200888 -0.112964 0.078537 -0.030987 -0.009799 0.001021 6 H -0.170939 0.006854 -0.052121 -0.013381 0.006923 0.000330 7 C 5.726047 0.315264 -0.275815 -0.031527 0.009766 -0.005175 8 H 0.315264 0.770359 -0.292459 0.038637 -0.014451 -0.008224 9 C -0.275815 -0.292459 7.105989 0.201533 -0.093746 -0.006782 10 H -0.031527 0.038637 0.201533 0.556198 -0.063061 -0.003328 11 C 0.009766 -0.014451 -0.093746 -0.063061 5.919212 0.381326 12 H -0.005175 -0.008224 -0.006782 -0.003328 0.381326 0.337408 13 H -0.015662 -0.004363 0.033263 -0.002519 0.366467 0.010211 14 H 0.000999 -0.005342 -0.065250 -0.030591 0.437907 -0.003866 15 O 0.027957 0.044562 -0.000232 0.004736 -0.002779 -0.000209 16 O 0.022807 -0.005986 0.002917 0.000066 0.000675 -0.000061 17 H 0.013881 -0.004095 -0.004450 -0.001207 0.001170 0.000079 18 O -0.119134 -0.087224 -0.021969 -0.016588 0.008568 0.006227 19 O -0.105242 0.010522 -0.006921 -0.001739 0.005359 -0.000264 20 H -0.003856 0.025506 0.003329 0.001141 -0.000782 -0.000541 13 14 15 16 17 18 1 H -0.000257 0.000639 -0.008897 0.001114 0.000270 0.005104 2 C -0.000214 0.002260 0.032344 -0.017084 0.005957 0.004048 3 H 0.000259 0.000240 0.016497 -0.004904 0.000102 0.003599 4 H -0.000035 -0.000076 0.027834 -0.002032 -0.000850 -0.005711 5 C 0.008068 0.003299 -0.136253 -0.064659 -0.009637 0.060775 6 H 0.001915 0.000106 -0.092981 -0.036632 0.014988 0.057603 7 C -0.015662 0.000999 0.027957 0.022807 0.013881 -0.119134 8 H -0.004363 -0.005342 0.044562 -0.005986 -0.004095 -0.087224 9 C 0.033263 -0.065250 -0.000232 0.002917 -0.004450 -0.021969 10 H -0.002519 -0.030591 0.004736 0.000066 -0.001207 -0.016588 11 C 0.366467 0.437907 -0.002779 0.000675 0.001170 0.008568 12 H 0.010211 -0.003866 -0.000209 -0.000061 0.000079 0.006227 13 H 0.369887 -0.008993 -0.000159 -0.000009 -0.000041 -0.009662 14 H -0.008993 0.411710 -0.000418 0.000113 0.000042 0.005243 15 O -0.000159 -0.000418 8.756660 -0.186800 0.008689 0.003293 16 O -0.000009 0.000113 -0.186800 8.598563 0.160774 -0.007932 17 H -0.000041 0.000042 0.008689 0.160774 0.543185 -0.002102 18 O -0.009662 0.005243 0.003293 -0.007932 -0.002102 8.788635 19 O -0.001060 -0.000168 -0.017214 -0.010983 -0.003254 -0.218369 20 H -0.001073 -0.000101 0.004412 -0.000534 -0.007598 0.031303 19 20 1 H -0.000820 0.000217 2 C -0.006734 0.001173 3 H -0.000648 -0.000208 4 H 0.000401 0.000090 5 C 0.056094 -0.016994 6 H -0.006605 -0.001129 7 C -0.105242 -0.003856 8 H 0.010522 0.025506 9 C -0.006921 0.003329 10 H -0.001739 0.001141 11 C 0.005359 -0.000782 12 H -0.000264 -0.000541 13 H -0.001060 -0.001073 14 H -0.000168 -0.000101 15 O -0.017214 0.004412 16 O -0.010983 -0.000534 17 H -0.003254 -0.007598 18 O -0.218369 0.031303 19 O 8.436392 0.115916 20 H 0.115916 0.738421 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002609 0.005465 0.000119 -0.002307 -0.001458 -0.001381 2 C 0.005465 0.020032 0.002603 -0.003686 -0.007615 0.002375 3 H 0.000119 0.002603 -0.001817 0.000286 -0.001027 -0.000964 4 H -0.002307 -0.003686 0.000286 0.005556 -0.000936 0.000924 5 C -0.001458 -0.007615 -0.001027 -0.000936 0.007777 0.002366 6 H -0.001381 0.002375 -0.000964 0.000924 0.002366 -0.008407 7 C 0.003471 0.007371 0.000309 -0.001903 0.000288 -0.002342 8 H 0.001592 0.003404 0.000186 -0.001134 -0.000084 0.000896 9 C -0.010374 -0.006420 -0.001218 0.006970 -0.014813 0.005063 10 H -0.001110 -0.004760 -0.000324 -0.000051 0.007358 0.001341 11 C 0.001195 0.000561 -0.000096 -0.000536 -0.002922 -0.001661 12 H -0.000355 -0.000218 -0.000055 0.000048 -0.000031 -0.000030 13 H -0.000130 -0.000521 -0.000074 -0.000004 0.000620 -0.000019 14 H 0.000407 0.000371 0.000063 -0.000070 -0.000631 -0.000103 15 O -0.000419 -0.001398 -0.000008 0.000348 0.003331 0.000745 16 O 0.000203 0.000328 0.000160 -0.000147 -0.001595 0.000366 17 H 0.000007 -0.000068 0.000016 -0.000025 0.000410 -0.000092 18 O -0.000816 -0.001393 -0.000324 0.000205 0.009682 -0.000938 19 O 0.000328 0.000802 0.000167 -0.000101 -0.003659 0.000338 20 H 0.000046 0.000086 0.000014 -0.000016 0.000057 -0.000005 7 8 9 10 11 12 1 H 0.003471 0.001592 -0.010374 -0.001110 0.001195 -0.000355 2 C 0.007371 0.003404 -0.006420 -0.004760 0.000561 -0.000218 3 H 0.000309 0.000186 -0.001218 -0.000324 -0.000096 -0.000055 4 H -0.001903 -0.001134 0.006970 -0.000051 -0.000536 0.000048 5 C 0.000288 -0.000084 -0.014813 0.007358 -0.002922 -0.000031 6 H -0.002342 0.000896 0.005063 0.001341 -0.001661 -0.000030 7 C -0.071768 0.039082 -0.057455 0.016723 0.021629 -0.000851 8 H 0.039082 0.052136 -0.058442 0.001347 0.008048 -0.000680 9 C -0.057455 -0.058442 1.354296 -0.069048 -0.077418 -0.007392 10 H 0.016723 0.001347 -0.069048 -0.075749 0.007767 0.000063 11 C 0.021629 0.008048 -0.077418 0.007767 -0.033086 0.017998 12 H -0.000851 -0.000680 -0.007392 0.000063 0.017998 0.038922 13 H 0.002286 0.001081 -0.009178 0.000090 0.001503 0.000872 14 H 0.001014 0.000161 0.005426 0.000755 0.005079 -0.003450 15 O -0.000666 -0.003834 0.001035 -0.000556 -0.000087 0.000069 16 O 0.001201 0.000238 -0.000040 -0.000098 0.000075 -0.000017 17 H -0.000194 -0.000199 0.000040 0.000016 0.000018 -0.000012 18 O -0.016318 -0.031196 0.002433 -0.000561 0.002341 0.000281 19 O 0.002987 0.008380 0.001392 -0.000060 0.000669 -0.000505 20 H 0.000282 0.000454 0.000475 -0.000072 -0.000192 -0.000146 13 14 15 16 17 18 1 H -0.000130 0.000407 -0.000419 0.000203 0.000007 -0.000816 2 C -0.000521 0.000371 -0.001398 0.000328 -0.000068 -0.001393 3 H -0.000074 0.000063 -0.000008 0.000160 0.000016 -0.000324 4 H -0.000004 -0.000070 0.000348 -0.000147 -0.000025 0.000205 5 C 0.000620 -0.000631 0.003331 -0.001595 0.000410 0.009682 6 H -0.000019 -0.000103 0.000745 0.000366 -0.000092 -0.000938 7 C 0.002286 0.001014 -0.000666 0.001201 -0.000194 -0.016318 8 H 0.001081 0.000161 -0.003834 0.000238 -0.000199 -0.031196 9 C -0.009178 0.005426 0.001035 -0.000040 0.000040 0.002433 10 H 0.000090 0.000755 -0.000556 -0.000098 0.000016 -0.000561 11 C 0.001503 0.005079 -0.000087 0.000075 0.000018 0.002341 12 H 0.000872 -0.003450 0.000069 -0.000017 -0.000012 0.000281 13 H -0.003526 0.004154 -0.000046 -0.000008 0.000012 0.001145 14 H 0.004154 0.004639 -0.000010 0.000011 0.000001 -0.000268 15 O -0.000046 -0.000010 0.001644 -0.000635 -0.000077 0.002672 16 O -0.000008 0.000011 -0.000635 0.000604 -0.000040 -0.000463 17 H 0.000012 0.000001 -0.000077 -0.000040 0.000112 0.000084 18 O 0.001145 -0.000268 0.002672 -0.000463 0.000084 0.085986 19 O -0.000145 0.000102 -0.001258 0.000284 -0.000205 -0.017263 20 H -0.000038 0.000028 -0.000134 0.000029 0.000010 -0.002338 19 20 1 H 0.000328 0.000046 2 C 0.000802 0.000086 3 H 0.000167 0.000014 4 H -0.000101 -0.000016 5 C -0.003659 0.000057 6 H 0.000338 -0.000005 7 C 0.002987 0.000282 8 H 0.008380 0.000454 9 C 0.001392 0.000475 10 H -0.000060 -0.000072 11 C 0.000669 -0.000192 12 H -0.000505 -0.000146 13 H -0.000145 -0.000038 14 H 0.000102 0.000028 15 O -0.001258 -0.000134 16 O 0.000284 0.000029 17 H -0.000205 0.000010 18 O -0.017263 -0.002338 19 O 0.032588 0.003423 20 H 0.003423 -0.001734 Mulliken charges and spin densities: 1 2 1 H 0.348984 -0.002907 2 C -1.060632 0.017320 3 H 0.237386 -0.001984 4 H 0.226660 0.003420 5 C 0.508731 -0.002883 6 H 0.331260 -0.001527 7 C 0.664458 -0.054853 8 H 0.350893 0.021436 9 C -0.593299 1.065332 10 H 0.396835 -0.116930 11 C -0.946583 -0.049117 12 H 0.294503 0.044511 13 H 0.253976 -0.001927 14 H 0.252248 0.017678 15 O -0.481041 0.000716 16 O -0.449413 0.000456 17 H 0.284097 -0.000187 18 O -0.485707 0.032952 19 O -0.244663 0.028265 20 H 0.111307 0.000228 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.247602 0.015850 5 C 0.839991 -0.004410 7 C 1.015352 -0.033418 9 C -0.196464 0.948402 11 C -0.145857 0.011144 15 O -0.481041 0.000716 16 O -0.165316 0.000269 18 O -0.485707 0.032952 19 O -0.133356 0.028494 APT charges: 1 1 H 0.005305 2 C 0.003814 3 H 0.003168 4 H 0.001623 5 C 0.407102 6 H -0.031784 7 C 0.406777 8 H -0.033768 9 C -0.011426 10 H 0.004323 11 C 0.026777 12 H 0.000586 13 H -0.004073 14 H -0.004862 15 O -0.345046 16 O -0.319839 17 H 0.308226 18 O -0.260450 19 O -0.416953 20 H 0.260498 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.013910 5 C 0.375318 7 C 0.373009 9 C -0.007103 11 C 0.018428 15 O -0.345046 16 O -0.011613 18 O -0.260450 19 O -0.156454 Electronic spatial extent (au): = 1381.2637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8269 Y= -0.6681 Z= 0.5708 Tot= 3.9265 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.1380 YY= -45.4826 ZZ= -55.3633 XY= 0.8102 XZ= -0.1863 YZ= -2.9574 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4767 YY= 8.1787 ZZ= -1.7020 XY= 0.8102 XZ= -0.1863 YZ= -2.9574 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.2729 YYY= -42.6843 ZZZ= 1.5650 XYY= -9.3644 XXY= -7.1805 XXZ= 0.4356 XZZ= -1.9094 YZZ= -2.8254 YYZ= 4.6183 XYZ= -1.1744 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1051.7832 YYYY= -494.8857 ZZZZ= -132.2875 XXXY= 14.0467 XXXZ= -12.1668 YYYX= -1.4245 YYYZ= -25.0784 ZZZX= 2.2313 ZZZY= -3.9923 XXYY= -258.4995 XXZZ= -196.5154 YYZZ= -120.0590 XXYZ= -5.8822 YYXZ= 1.4795 ZZXY= 1.0846 N-N= 5.069614112605D+02 E-N=-2.181393549742D+03 KE= 4.949939919475D+02 Exact polarizability: 94.368 4.852 89.910 -0.402 -1.261 71.197 Approx polarizability: 89.578 6.075 92.164 -1.693 -1.221 84.196 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00146 6.54524 2.33551 2.18326 2 C(13) 0.00658 7.39783 2.63973 2.46765 3 H(1) -0.00002 -0.09948 -0.03550 -0.03318 4 H(1) 0.00092 4.09631 1.46167 1.36638 5 C(13) 0.00048 0.54383 0.19405 0.18140 6 H(1) 0.00003 0.14989 0.05348 0.05000 7 C(13) -0.01450 -16.29676 -5.81509 -5.43601 8 H(1) 0.00812 36.28538 12.94753 12.10350 9 C(13) 0.03682 41.39030 14.76909 13.80632 10 H(1) -0.01306 -58.35587 -20.82283 -19.46542 11 C(13) -0.02610 -29.34534 -10.47115 -9.78855 12 H(1) 0.02989 133.59951 47.67163 44.56400 13 H(1) 0.00773 34.55195 12.32899 11.52529 14 H(1) 0.00674 30.14419 10.75620 10.05502 15 O(17) 0.00000 0.00157 0.00056 0.00052 16 O(17) -0.00039 0.23764 0.08480 0.07927 17 H(1) -0.00001 -0.03649 -0.01302 -0.01217 18 O(17) 0.14283 -86.58329 -30.89507 -28.88108 19 O(17) 0.00257 -1.55923 -0.55637 -0.52010 20 H(1) -0.00024 -1.06403 -0.37967 -0.35492 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002416 0.007269 -0.009684 2 Atom 0.013190 -0.005957 -0.007234 3 Atom 0.001311 -0.001486 0.000175 4 Atom 0.002090 0.000256 -0.002346 5 Atom 0.013510 -0.008062 -0.005448 6 Atom 0.008406 -0.004737 -0.003669 7 Atom 0.007046 -0.003068 -0.003978 8 Atom -0.000024 -0.005211 0.005236 9 Atom -0.550354 0.554764 -0.004410 10 Atom -0.073030 0.019321 0.053709 11 Atom 0.001621 0.007840 -0.009462 12 Atom 0.004399 0.004044 -0.008443 13 Atom 0.001152 -0.004653 0.003502 14 Atom 0.017054 -0.009549 -0.007505 15 Atom 0.003654 0.001502 -0.005156 16 Atom 0.003807 -0.002865 -0.000942 17 Atom 0.003064 -0.001057 -0.002007 18 Atom -0.104043 0.042433 0.061610 19 Atom 0.049492 0.001365 -0.050857 20 Atom -0.000554 0.005693 -0.005140 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.009444 -0.002677 0.001473 2 Atom -0.006019 -0.009625 0.001899 3 Atom -0.003722 -0.004128 0.002622 4 Atom -0.003666 -0.000195 -0.000139 5 Atom -0.002553 0.001216 0.000669 6 Atom -0.002982 0.005044 -0.000370 7 Atom 0.003303 -0.010725 -0.004506 8 Atom 0.005845 -0.012865 -0.004448 9 Atom 0.052159 0.036307 0.775055 10 Atom 0.001151 0.003809 -0.031139 11 Atom -0.009637 0.006281 0.008494 12 Atom -0.012169 0.001362 0.001643 13 Atom -0.004872 0.010930 -0.007262 14 Atom 0.000839 0.001453 0.000257 15 Atom -0.006205 0.003745 -0.003058 16 Atom 0.000751 0.001906 0.000006 17 Atom 0.001404 0.000159 -0.000302 18 Atom 0.020171 0.049935 0.109223 19 Atom 0.074847 -0.048733 -0.031022 20 Atom 0.000562 -0.001847 -0.002468 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0103 -5.482 -1.956 -1.829 0.2401 0.0479 0.9696 1 H(1) Bbb -0.0046 -2.475 -0.883 -0.826 0.7516 0.6229 -0.2169 Bcc 0.0149 7.957 2.839 2.654 -0.6143 0.7808 0.1136 Baa -0.0111 -1.491 -0.532 -0.497 0.3913 0.1208 0.9123 2 C(13) Bbb -0.0075 -1.008 -0.360 -0.336 0.1837 0.9612 -0.2060 Bcc 0.0186 2.499 0.892 0.834 0.9018 -0.2482 -0.3539 Baa -0.0041 -2.184 -0.779 -0.728 0.6359 0.7570 0.1499 3 H(1) Bbb -0.0032 -1.690 -0.603 -0.564 0.3609 -0.4634 0.8093 Bcc 0.0073 3.874 1.382 1.292 0.6822 -0.4606 -0.5679 Baa -0.0027 -1.462 -0.522 -0.488 0.5350 0.6780 0.5040 4 H(1) Bbb -0.0022 -1.181 -0.421 -0.394 -0.3037 -0.4024 0.8637 Bcc 0.0050 2.643 0.943 0.881 0.7884 -0.6151 -0.0094 Baa -0.0086 -1.150 -0.410 -0.384 0.1249 0.9591 -0.2540 5 C(13) Bbb -0.0053 -0.712 -0.254 -0.237 -0.0272 0.2592 0.9654 Bcc 0.0139 1.862 0.664 0.621 0.9918 -0.1137 0.0585 Baa -0.0061 -3.233 -1.154 -1.079 -0.3674 -0.6387 0.6761 6 H(1) Bbb -0.0047 -2.523 -0.900 -0.842 -0.0838 0.7467 0.6598 Bcc 0.0108 5.757 2.054 1.920 0.9263 -0.1857 0.3279 Baa -0.0112 -1.499 -0.535 -0.500 0.4462 0.2892 0.8469 7 C(13) Bbb -0.0039 -0.525 -0.187 -0.175 -0.3844 0.9165 -0.1105 Bcc 0.0151 2.023 0.722 0.675 0.8082 0.2763 -0.5202 Baa -0.0112 -5.996 -2.139 -2.000 0.7757 -0.3812 0.5029 8 H(1) Bbb -0.0067 -3.581 -1.278 -1.195 0.1290 0.8759 0.4650 Bcc 0.0179 9.577 3.417 3.195 -0.6177 -0.2958 0.7286 Baa -0.5528 -74.183 -26.470 -24.745 0.9971 -0.0691 0.0317 9 C(13) Bbb -0.5487 -73.637 -26.275 -24.563 -0.0656 -0.5714 0.8180 Bcc 1.1016 147.819 52.746 49.307 0.0384 0.8177 0.5743 Baa -0.0732 -39.054 -13.935 -13.027 0.9990 -0.0245 -0.0360 10 H(1) Bbb 0.0011 0.565 0.202 0.189 0.0394 0.8613 0.5066 Bcc 0.0721 38.488 13.734 12.838 0.0186 -0.5075 0.8615 Baa -0.0179 -2.401 -0.857 -0.801 -0.4618 -0.4292 0.7763 11 C(13) Bbb 0.0025 0.340 0.121 0.113 0.7199 0.3299 0.6106 Bcc 0.0154 2.061 0.736 0.688 -0.5181 0.8408 0.1566 Baa -0.0103 -5.516 -1.968 -1.840 -0.4631 -0.4772 0.7469 12 H(1) Bbb -0.0061 -3.231 -1.153 -1.078 0.5281 0.5282 0.6649 Bcc 0.0164 8.747 3.121 2.918 0.7118 -0.7024 -0.0074 Baa -0.0096 -5.111 -1.824 -1.705 -0.4353 0.5820 0.6868 13 H(1) Bbb -0.0072 -3.863 -1.378 -1.289 0.6658 0.7217 -0.1895 Bcc 0.0168 8.974 3.202 2.993 0.6060 -0.3748 0.7017 Baa -0.0096 -5.121 -1.827 -1.708 -0.0256 0.9942 -0.1045 14 H(1) Bbb -0.0076 -4.039 -1.441 -1.347 -0.0621 0.1028 0.9928 Bcc 0.0172 9.160 3.268 3.055 0.9977 0.0319 0.0591 Baa -0.0067 0.482 0.172 0.161 -0.2421 0.1737 0.9546 15 O(17) Bbb -0.0037 0.269 0.096 0.090 0.6374 0.7703 0.0215 Bcc 0.0104 -0.751 -0.268 -0.251 0.7315 -0.6136 0.2971 Baa -0.0030 0.215 0.077 0.072 -0.1462 0.9801 0.1342 16 O(17) Bbb -0.0016 0.114 0.041 0.038 -0.3074 -0.1739 0.9355 Bcc 0.0045 -0.329 -0.117 -0.110 0.9403 0.0955 0.3267 Baa -0.0022 -1.159 -0.414 -0.387 -0.1395 0.4187 0.8974 17 H(1) Bbb -0.0013 -0.707 -0.252 -0.236 -0.2588 0.8593 -0.4412 Bcc 0.0035 1.866 0.666 0.622 0.9558 0.2938 0.0116 Baa -0.1189 8.605 3.070 2.870 0.9420 0.0993 -0.3206 18 O(17) Bbb -0.0521 3.767 1.344 1.256 -0.2824 0.7507 -0.5973 Bcc 0.1710 -12.371 -4.414 -4.127 0.1814 0.6532 0.7352 Baa -0.0706 5.112 1.824 1.705 0.3628 0.0242 0.9316 19 O(17) Bbb -0.0525 3.800 1.356 1.268 -0.5236 0.8323 0.1823 Bcc 0.1232 -8.912 -3.180 -2.973 0.7709 0.5539 -0.3146 Baa -0.0062 -3.301 -1.178 -1.101 0.2900 0.1815 0.9397 20 H(1) Bbb -0.0002 -0.094 -0.033 -0.031 0.9468 -0.1975 -0.2540 Bcc 0.0064 3.394 1.211 1.132 0.1395 0.9633 -0.2291 --------------------------------------------------------------------------------- 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 --- -0.0013 -0.0008 0.0008 2.2703 5.9739 10.9477 Low frequencies --- 37.7244 63.3459 84.3970 Diagonal vibrational polarizability: 28.4879608 21.0357680 78.9874883 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 37.6692 63.3073 84.3941 Red. masses -- 1.5308 2.6797 1.8173 Frc consts -- 0.0013 0.0063 0.0076 IR Inten -- 0.1364 1.7168 0.2137 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.04 -0.04 0.02 -0.02 0.30 0.08 -0.07 0.07 2 6 0.05 -0.02 -0.01 -0.03 -0.03 0.18 0.06 -0.04 0.05 3 1 0.08 -0.01 -0.01 -0.14 -0.13 0.18 0.05 -0.07 0.05 4 1 0.05 0.00 0.01 0.01 0.01 0.15 0.09 -0.01 0.05 5 6 0.01 -0.02 0.00 0.01 0.02 0.04 0.02 -0.02 0.01 6 1 -0.02 -0.02 0.00 0.07 0.11 0.04 0.03 0.01 0.01 7 6 0.00 -0.03 -0.03 0.01 0.01 0.02 0.01 -0.05 -0.01 8 1 0.02 -0.05 -0.03 0.07 0.05 0.02 0.06 -0.02 -0.01 9 6 0.00 -0.04 -0.05 -0.02 -0.01 -0.07 -0.02 -0.06 -0.08 10 1 -0.01 -0.19 -0.14 -0.08 -0.03 -0.08 -0.07 -0.23 -0.18 11 6 0.01 0.12 0.09 0.00 0.00 -0.13 0.04 0.17 0.00 12 1 -0.09 -0.12 0.56 -0.20 -0.20 0.17 0.42 0.38 -0.26 13 1 0.09 0.64 0.17 0.18 0.37 -0.07 -0.09 -0.15 -0.05 14 1 0.03 -0.05 -0.29 0.04 -0.19 -0.50 -0.11 0.49 0.33 15 8 0.01 0.01 0.03 -0.02 -0.03 -0.08 0.01 0.00 -0.01 16 8 -0.03 0.02 0.04 0.08 0.00 -0.17 -0.01 0.04 -0.04 17 1 -0.03 0.01 0.02 0.02 -0.01 -0.14 -0.04 0.02 -0.04 18 8 -0.02 -0.03 -0.05 -0.02 -0.01 0.08 -0.02 -0.06 0.03 19 8 -0.02 -0.03 -0.05 -0.03 0.05 0.12 -0.08 0.01 0.03 20 1 -0.04 -0.04 -0.07 0.00 0.07 0.22 -0.10 0.00 0.10 4 5 6 A A A Frequencies -- 138.8077 169.0286 194.8595 Red. masses -- 4.3610 1.1656 2.0145 Frc consts -- 0.0495 0.0196 0.0451 IR Inten -- 3.1012 67.3759 10.9036 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.00 -0.14 -0.02 0.02 -0.01 0.30 -0.22 0.38 2 6 -0.06 -0.01 -0.11 0.00 0.00 0.02 0.05 -0.01 0.00 3 1 -0.08 0.13 -0.11 0.05 -0.02 0.01 -0.42 0.02 0.02 4 1 -0.09 -0.10 -0.21 -0.02 0.00 0.07 0.31 0.16 -0.37 5 6 0.02 -0.09 0.05 -0.01 0.01 -0.01 0.00 0.00 -0.01 6 1 0.01 -0.21 0.05 -0.03 0.03 0.00 0.08 -0.01 -0.01 7 6 0.07 -0.01 0.12 0.00 0.01 -0.04 -0.03 -0.03 0.06 8 1 0.07 0.04 0.12 0.00 0.00 -0.04 -0.05 -0.03 0.06 9 6 0.03 0.05 0.07 0.01 -0.01 -0.02 -0.05 0.02 0.05 10 1 -0.05 0.12 0.12 0.05 -0.04 -0.04 -0.11 0.06 0.07 11 6 0.09 0.02 -0.11 -0.02 -0.02 0.04 -0.01 0.04 -0.06 12 1 -0.05 -0.03 -0.07 0.01 -0.01 0.04 -0.04 0.04 -0.07 13 1 0.26 0.10 -0.09 -0.08 -0.04 0.04 0.10 0.05 -0.06 14 1 0.08 -0.04 -0.30 0.00 -0.02 0.10 -0.04 0.05 -0.14 15 8 0.04 -0.12 0.09 0.01 -0.02 0.01 -0.07 0.14 -0.07 16 8 -0.12 0.10 -0.04 -0.02 0.03 -0.01 -0.01 -0.01 0.04 17 1 -0.16 0.01 -0.23 -0.10 -0.01 -0.01 -0.02 0.04 0.17 18 8 0.17 -0.02 0.14 -0.04 0.00 -0.04 0.05 -0.04 0.03 19 8 -0.19 0.05 -0.18 0.04 -0.02 -0.01 0.03 -0.12 -0.05 20 1 0.02 0.21 0.47 0.54 0.29 0.75 0.22 0.00 0.19 7 8 9 A A A Frequencies -- 200.2018 227.0250 244.3143 Red. masses -- 1.5048 4.9699 5.2649 Frc consts -- 0.0355 0.1509 0.1852 IR Inten -- 2.0452 14.1102 8.6345 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.14 -0.45 -0.01 0.01 -0.13 -0.09 0.18 -0.18 2 6 0.09 -0.01 0.00 -0.03 0.06 -0.11 -0.06 0.18 -0.10 3 1 0.64 -0.04 -0.03 -0.10 0.25 -0.10 -0.08 0.42 -0.09 4 1 -0.15 -0.11 0.43 -0.01 0.00 -0.28 -0.11 0.06 -0.25 5 6 -0.01 0.00 0.01 0.01 -0.03 0.08 0.04 0.07 0.12 6 1 0.02 0.01 0.00 -0.01 -0.13 0.08 0.08 -0.03 0.11 7 6 -0.04 -0.03 0.04 -0.01 -0.05 0.08 -0.02 0.01 0.14 8 1 -0.06 -0.02 0.04 -0.01 -0.13 0.07 0.01 -0.08 0.12 9 6 -0.05 0.04 0.05 -0.03 -0.01 0.07 -0.04 -0.09 0.03 10 1 -0.09 0.11 0.10 -0.09 0.01 0.08 -0.13 -0.29 -0.09 11 6 -0.02 0.03 -0.04 0.03 0.04 -0.04 0.03 0.03 -0.05 12 1 -0.07 0.03 -0.05 0.04 0.05 -0.07 0.09 0.05 -0.08 13 1 0.06 0.04 -0.04 0.14 0.04 -0.04 0.15 0.03 -0.05 14 1 -0.04 0.03 -0.11 -0.03 0.08 -0.11 -0.05 0.10 -0.13 15 8 -0.05 0.07 -0.04 0.03 -0.07 0.09 0.06 -0.02 0.06 16 8 0.02 0.00 -0.03 -0.09 0.25 -0.18 0.31 -0.11 -0.01 17 1 0.01 0.02 0.04 -0.20 0.11 -0.40 0.26 -0.08 0.13 18 8 0.03 -0.03 0.04 -0.11 0.00 -0.04 -0.21 0.06 -0.03 19 8 0.01 -0.07 -0.01 0.21 -0.19 0.15 -0.14 -0.11 -0.11 20 1 0.07 -0.03 0.08 0.15 -0.25 -0.37 0.14 0.05 0.13 10 11 12 A A A Frequencies -- 271.0989 309.1823 372.6472 Red. masses -- 2.6507 3.0091 2.8143 Frc consts -- 0.1148 0.1695 0.2303 IR Inten -- 3.8402 1.4898 7.4895 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.06 0.04 0.36 -0.31 0.01 -0.20 0.27 0.13 2 6 0.05 -0.06 -0.02 0.20 -0.03 -0.06 -0.13 0.04 0.02 3 1 0.00 -0.09 -0.02 0.09 0.04 -0.05 -0.23 -0.05 0.02 4 1 0.07 -0.03 -0.03 0.42 0.19 -0.19 -0.26 -0.13 0.02 5 6 0.04 -0.04 -0.04 -0.04 -0.03 0.02 0.05 0.04 -0.07 6 1 0.05 -0.04 -0.04 -0.14 -0.04 0.03 -0.03 0.09 -0.07 7 6 0.01 -0.06 -0.03 -0.05 0.01 -0.04 0.00 -0.05 -0.11 8 1 -0.08 -0.17 -0.03 -0.03 0.03 -0.03 -0.01 0.02 -0.11 9 6 0.04 0.09 0.15 -0.12 0.12 -0.02 -0.03 0.02 -0.07 10 1 0.05 0.63 0.49 -0.10 0.26 0.07 0.03 0.62 0.31 11 6 0.11 0.07 -0.03 -0.20 0.02 0.02 -0.07 0.02 0.01 12 1 0.03 0.06 -0.06 -0.27 0.00 0.01 -0.05 -0.01 0.09 13 1 0.28 0.06 -0.03 -0.31 -0.02 0.01 -0.19 0.05 0.02 14 1 0.07 0.07 -0.16 -0.11 -0.06 0.11 -0.04 0.00 0.09 15 8 0.03 -0.02 -0.03 0.04 -0.11 0.11 0.12 0.05 0.03 16 8 -0.02 -0.05 0.03 0.11 -0.01 -0.06 0.10 0.10 0.04 17 1 -0.05 -0.04 0.08 0.11 -0.04 -0.15 0.05 0.07 0.02 18 8 -0.17 -0.03 -0.11 0.02 0.00 0.01 0.04 -0.15 0.04 19 8 -0.06 0.08 0.07 -0.02 0.04 0.01 -0.06 -0.10 0.02 20 1 -0.05 0.09 0.15 -0.05 0.03 0.04 -0.09 -0.11 0.06 13 14 15 A A A Frequencies -- 432.8950 458.2437 503.4030 Red. masses -- 5.0894 2.6592 2.2513 Frc consts -- 0.5619 0.3290 0.3361 IR Inten -- 11.8638 12.2341 10.5558 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.00 0.16 0.12 -0.12 -0.07 0.00 0.05 -0.07 2 6 0.09 0.02 0.05 0.04 0.09 0.00 0.03 0.03 0.00 3 1 0.11 -0.29 0.03 0.10 0.17 0.00 0.05 0.19 0.01 4 1 0.17 0.20 0.25 0.18 0.26 -0.01 0.00 -0.05 -0.08 5 6 0.03 0.12 -0.21 -0.16 0.08 0.03 0.10 -0.04 0.11 6 1 -0.01 0.18 -0.21 -0.29 0.14 0.05 0.25 -0.08 0.10 7 6 -0.06 0.19 0.00 -0.03 0.03 -0.09 0.11 0.01 0.09 8 1 -0.22 0.41 0.02 -0.02 0.10 -0.08 0.33 0.00 0.07 9 6 0.02 0.03 0.02 0.09 -0.11 -0.06 0.00 -0.04 -0.16 10 1 0.06 0.00 0.00 0.21 0.51 0.33 -0.01 0.60 0.24 11 6 0.03 0.01 -0.02 0.14 -0.02 0.01 -0.07 0.00 0.01 12 1 0.01 0.02 -0.04 0.29 -0.03 0.12 0.04 -0.04 0.16 13 1 0.09 0.01 -0.02 0.13 0.07 0.03 -0.33 0.07 0.02 14 1 0.02 0.02 -0.06 0.06 0.07 0.00 -0.01 -0.01 0.18 15 8 0.18 -0.14 -0.06 -0.15 -0.02 0.08 -0.01 -0.01 -0.08 16 8 -0.13 -0.05 0.05 0.01 -0.04 -0.05 -0.09 -0.06 0.00 17 1 0.01 -0.09 -0.20 0.12 -0.01 -0.11 -0.18 -0.05 0.11 18 8 -0.10 0.12 0.18 0.04 -0.03 0.04 -0.04 0.07 0.02 19 8 -0.07 -0.22 -0.02 -0.01 -0.04 0.00 0.00 -0.03 -0.02 20 1 0.14 -0.12 -0.19 0.00 -0.03 0.02 0.06 0.00 -0.08 16 17 18 A A A Frequencies -- 551.0692 553.8637 577.0215 Red. masses -- 3.2687 1.4869 2.0971 Frc consts -- 0.5848 0.2687 0.4114 IR Inten -- 1.6211 64.3501 62.6397 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.07 -0.05 0.00 0.11 0.00 -0.03 -0.14 -0.02 2 6 0.02 0.14 0.03 0.01 0.09 0.02 -0.03 -0.16 -0.04 3 1 0.04 0.32 0.04 0.01 0.14 0.02 -0.02 -0.21 -0.04 4 1 0.05 0.13 -0.07 0.00 0.05 -0.02 -0.03 -0.15 0.00 5 6 0.01 0.05 0.08 0.04 0.04 0.01 -0.03 -0.08 0.01 6 1 0.02 0.15 0.08 0.09 0.08 0.01 -0.04 -0.18 0.01 7 6 0.10 -0.01 -0.08 -0.01 -0.04 0.02 0.05 0.05 0.01 8 1 0.21 -0.07 -0.10 -0.04 -0.11 0.01 0.16 0.09 0.01 9 6 0.11 0.27 0.00 -0.05 -0.05 0.03 0.07 0.09 -0.06 10 1 0.13 -0.36 -0.40 -0.08 -0.01 0.05 0.09 0.04 -0.10 11 6 0.02 0.01 0.02 -0.03 0.00 -0.01 0.03 0.00 0.01 12 1 -0.29 -0.01 -0.10 0.01 0.01 -0.01 -0.04 -0.03 0.02 13 1 -0.08 -0.13 -0.01 0.01 0.02 0.00 -0.09 -0.03 0.01 14 1 0.25 -0.23 0.12 -0.08 0.04 -0.04 0.13 -0.09 0.10 15 8 -0.05 -0.02 -0.02 0.03 -0.01 -0.04 -0.07 0.08 0.02 16 8 -0.07 -0.06 -0.02 -0.08 -0.04 0.04 0.04 0.04 0.03 17 1 -0.10 -0.05 0.05 0.69 0.04 -0.62 0.66 0.12 -0.48 18 8 -0.02 -0.15 -0.02 0.03 -0.04 -0.04 -0.07 0.05 0.03 19 8 -0.08 -0.10 0.05 0.02 0.04 0.01 -0.04 -0.06 0.01 20 1 -0.11 -0.11 0.05 -0.02 0.03 0.12 0.07 -0.01 0.00 19 20 21 A A A Frequencies -- 879.9907 909.5593 935.4404 Red. masses -- 1.6821 2.4247 2.7870 Frc consts -- 0.7675 1.1819 1.4369 IR Inten -- 2.4920 11.1266 44.0551 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.29 -0.34 -0.07 0.60 0.22 0.00 0.04 0.04 2 6 -0.02 -0.10 0.05 0.12 0.02 0.00 0.01 -0.04 -0.02 3 1 0.05 0.51 0.07 -0.24 0.02 0.01 -0.03 -0.11 -0.02 4 1 0.00 -0.25 -0.36 -0.22 -0.47 -0.15 -0.03 -0.08 0.00 5 6 0.00 -0.02 0.10 0.15 -0.03 -0.02 0.05 0.01 0.02 6 1 0.06 0.42 0.11 -0.06 -0.01 0.01 0.03 -0.08 0.03 7 6 -0.07 0.01 -0.11 -0.05 -0.08 -0.13 0.11 0.19 -0.03 8 1 -0.05 0.10 -0.11 -0.04 0.12 -0.12 0.24 0.10 -0.05 9 6 -0.01 0.00 0.01 0.00 0.01 0.02 0.01 -0.08 0.06 10 1 0.14 -0.02 -0.01 0.12 -0.05 -0.02 0.32 -0.03 0.09 11 6 0.00 -0.01 0.02 -0.02 0.00 0.02 -0.14 -0.01 0.04 12 1 0.03 0.03 -0.05 -0.04 0.04 -0.08 0.00 0.14 -0.20 13 1 0.16 -0.02 0.02 0.15 -0.04 0.01 0.38 -0.01 0.03 14 1 -0.09 0.05 -0.10 -0.07 0.03 -0.10 -0.48 0.25 -0.37 15 8 0.06 0.00 -0.07 -0.08 0.04 0.11 -0.03 0.02 0.04 16 8 0.00 0.02 0.03 -0.03 -0.07 -0.06 -0.02 -0.03 -0.03 17 1 0.01 0.01 -0.01 0.04 -0.03 -0.04 -0.02 0.00 0.04 18 8 0.01 0.04 0.04 -0.03 0.06 0.10 0.09 0.01 -0.13 19 8 -0.01 -0.01 0.00 0.02 0.02 -0.04 -0.10 -0.08 0.09 20 1 0.05 0.02 -0.03 0.10 0.05 -0.10 -0.03 -0.05 0.08 22 23 24 A A A Frequencies -- 963.1654 997.2782 1010.0832 Red. masses -- 2.2809 1.8939 3.0683 Frc consts -- 1.2467 1.1098 1.8444 IR Inten -- 7.4493 2.3193 20.0352 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.19 0.03 0.00 0.02 0.02 -0.05 -0.03 -0.10 2 6 0.06 -0.03 0.01 0.00 0.02 0.00 0.03 -0.12 -0.01 3 1 -0.10 0.08 0.01 0.00 0.00 0.00 -0.07 0.05 -0.01 4 1 -0.10 -0.28 -0.14 0.00 0.03 0.02 -0.07 -0.33 -0.20 5 6 0.04 0.00 0.01 -0.01 -0.01 -0.01 0.04 0.10 0.01 6 1 0.04 0.06 0.01 0.00 -0.03 -0.01 0.04 0.28 0.02 7 6 -0.11 0.04 0.05 -0.04 -0.08 0.00 -0.02 0.22 0.11 8 1 -0.36 -0.07 0.05 -0.04 -0.10 0.00 -0.31 0.14 0.12 9 6 -0.02 0.07 -0.02 -0.01 -0.08 -0.06 -0.02 -0.07 -0.05 10 1 -0.26 0.00 -0.06 -0.06 0.07 0.04 -0.10 0.08 0.05 11 6 0.09 -0.06 -0.06 0.04 0.12 0.07 0.05 0.08 0.02 12 1 0.38 -0.16 0.31 -0.63 0.09 -0.27 -0.39 0.03 -0.11 13 1 -0.35 0.21 -0.02 0.14 -0.36 -0.01 -0.03 -0.20 -0.02 14 1 0.13 0.02 0.27 0.39 -0.35 -0.02 0.32 -0.25 0.06 15 8 0.00 0.01 0.02 0.00 -0.01 -0.01 0.02 0.06 0.08 16 8 -0.01 -0.02 -0.02 0.01 0.01 0.01 -0.05 -0.07 -0.07 17 1 -0.02 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.05 18 8 0.11 0.06 -0.12 0.08 0.11 -0.05 -0.05 -0.17 -0.02 19 8 -0.09 -0.06 0.10 -0.06 -0.04 0.06 0.07 0.04 -0.05 20 1 -0.01 -0.02 0.08 0.08 0.03 0.00 -0.19 -0.08 0.10 25 26 27 A A A Frequencies -- 1034.7333 1073.1334 1123.6777 Red. masses -- 4.3457 3.4504 2.6089 Frc consts -- 2.7414 2.3412 1.9409 IR Inten -- 7.0158 9.4787 1.7222 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.53 -0.20 -0.05 -0.02 -0.12 0.06 -0.09 0.09 2 6 -0.13 -0.07 -0.03 0.01 -0.09 -0.01 -0.03 -0.08 -0.14 3 1 0.17 -0.10 -0.04 -0.04 0.08 -0.01 -0.02 -0.53 -0.15 4 1 0.12 0.28 0.05 -0.02 -0.20 -0.18 -0.04 0.01 0.13 5 6 0.00 0.12 -0.01 0.07 0.17 -0.09 0.09 0.22 0.10 6 1 -0.09 0.31 0.00 -0.03 0.55 -0.07 0.29 0.29 0.09 7 6 0.09 -0.18 -0.04 0.15 -0.06 0.00 -0.06 -0.05 -0.01 8 1 0.09 -0.17 -0.03 -0.12 -0.05 0.03 0.33 -0.17 -0.04 9 6 0.03 -0.01 0.07 0.10 -0.09 0.12 -0.11 0.08 -0.07 10 1 -0.14 -0.07 0.05 -0.12 -0.11 0.12 -0.13 0.08 -0.08 11 6 -0.04 0.01 -0.06 -0.08 0.07 -0.11 0.06 -0.07 0.08 12 1 0.03 -0.04 0.10 -0.15 -0.05 0.10 0.16 0.02 -0.05 13 1 -0.26 0.10 -0.04 -0.50 0.09 -0.10 0.36 -0.05 0.09 14 1 -0.02 0.03 0.08 0.05 -0.01 0.12 -0.03 0.01 -0.06 15 8 0.14 0.19 0.16 -0.18 -0.13 -0.01 -0.05 -0.06 -0.01 16 8 -0.10 -0.16 -0.16 0.06 0.08 0.08 0.00 0.01 0.03 17 1 0.05 -0.03 0.01 -0.05 0.00 -0.03 -0.03 -0.02 -0.02 18 8 0.03 0.09 0.02 0.00 0.03 0.01 0.02 0.00 0.01 19 8 -0.03 -0.02 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 20 1 0.12 0.05 -0.06 0.05 0.02 -0.04 -0.01 0.00 0.01 28 29 30 A A A Frequencies -- 1165.4868 1175.3094 1185.0558 Red. masses -- 1.7605 2.6767 2.3781 Frc consts -- 1.4090 2.1785 1.9677 IR Inten -- 0.6904 2.7693 31.0570 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.11 0.06 0.09 0.06 0.20 0.03 -0.40 -0.12 2 6 -0.04 0.01 -0.04 0.01 0.02 -0.09 -0.12 0.03 0.06 3 1 0.05 -0.20 -0.05 -0.05 -0.38 -0.10 0.31 0.15 0.04 4 1 0.00 0.12 0.11 -0.07 0.03 0.20 0.19 0.39 0.01 5 6 0.06 0.02 0.08 0.00 -0.02 0.20 0.24 -0.06 -0.06 6 1 0.23 -0.12 0.06 -0.05 -0.20 0.20 0.34 -0.29 -0.07 7 6 -0.14 -0.02 0.03 -0.01 0.11 -0.18 -0.01 0.07 -0.09 8 1 -0.49 -0.22 0.04 0.20 0.11 -0.19 -0.25 0.19 -0.08 9 6 0.15 0.00 -0.03 -0.03 -0.10 0.15 -0.07 0.00 0.01 10 1 0.66 0.00 -0.05 -0.20 -0.14 0.14 -0.27 0.00 0.02 11 6 -0.07 0.04 -0.05 0.04 0.06 -0.09 0.04 -0.01 0.01 12 1 -0.06 0.03 -0.03 -0.16 -0.11 0.17 0.00 -0.02 0.02 13 1 -0.15 0.05 -0.05 -0.41 0.01 -0.09 0.02 -0.02 0.01 14 1 -0.07 0.04 -0.06 0.23 -0.08 0.21 0.06 -0.03 0.04 15 8 0.00 -0.01 0.00 0.04 0.01 -0.06 -0.10 -0.01 0.06 16 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.01 0.00 17 1 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.00 -0.01 -0.05 18 8 0.01 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.01 0.00 19 8 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 -0.03 -0.01 0.03 0.03 0.01 -0.03 0.01 0.01 -0.02 31 32 33 A A A Frequencies -- 1270.7369 1320.1688 1351.8016 Red. masses -- 1.3354 1.2785 1.2906 Frc consts -- 1.2705 1.3128 1.3895 IR Inten -- 3.4087 6.2028 12.1604 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.03 -0.11 0.06 0.05 0.16 0.00 -0.11 -0.07 2 6 0.00 -0.01 0.04 -0.02 0.03 -0.06 -0.01 -0.01 0.02 3 1 0.00 0.09 0.04 0.03 -0.07 -0.05 0.02 -0.01 0.02 4 1 0.02 -0.05 -0.10 0.00 0.15 0.17 -0.02 -0.07 -0.07 5 6 -0.01 0.04 -0.07 0.02 -0.12 0.01 0.06 0.10 0.04 6 1 0.32 -0.18 -0.11 0.07 0.66 0.04 -0.55 -0.42 0.07 7 6 -0.10 -0.01 0.03 -0.02 -0.04 0.04 -0.01 -0.08 0.02 8 1 0.70 0.13 -0.02 0.05 0.62 0.08 -0.05 0.60 0.07 9 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.02 0.01 0.00 10 1 0.44 -0.04 0.01 0.09 0.00 0.00 -0.02 0.01 0.00 11 6 0.02 0.03 -0.05 0.00 0.01 -0.01 -0.01 0.00 0.00 12 1 -0.03 -0.06 0.12 0.00 -0.01 0.03 0.02 0.01 -0.01 13 1 -0.11 -0.01 -0.05 0.00 -0.01 -0.01 0.02 0.00 0.00 14 1 0.12 -0.03 0.13 0.02 -0.01 0.02 -0.01 0.00 -0.02 15 8 -0.01 -0.01 0.03 -0.01 0.00 0.01 0.01 -0.01 -0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.01 18 8 0.01 -0.01 -0.02 0.00 0.00 -0.04 0.00 0.01 -0.03 19 8 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 20 1 -0.08 -0.04 0.06 -0.12 -0.06 0.10 -0.22 -0.12 0.18 34 35 36 A A A Frequencies -- 1382.5096 1393.7746 1409.2816 Red. masses -- 1.1888 1.2351 1.2458 Frc consts -- 1.3387 1.4137 1.4578 IR Inten -- 33.1938 5.9717 7.1035 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.04 0.00 -0.02 0.01 -0.07 -0.05 0.13 0.03 2 6 0.01 0.00 0.00 0.02 -0.01 0.00 0.01 -0.04 -0.01 3 1 -0.02 0.02 0.00 -0.12 -0.01 0.01 -0.05 0.13 0.00 4 1 0.01 0.01 0.01 -0.03 -0.06 0.03 0.06 0.07 0.07 5 6 -0.03 -0.01 -0.01 -0.08 0.04 0.02 -0.05 0.03 0.02 6 1 0.26 -0.01 -0.04 0.56 -0.21 -0.05 0.32 -0.13 -0.02 7 6 -0.01 0.00 -0.04 -0.01 -0.04 -0.01 0.04 -0.02 -0.03 8 1 0.04 -0.15 -0.05 -0.09 0.46 0.03 -0.17 0.12 -0.01 9 6 0.06 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.01 10 1 -0.29 0.01 0.02 -0.30 0.02 0.02 -0.07 -0.02 0.00 11 6 0.01 -0.02 0.02 0.01 -0.02 0.03 -0.10 0.05 -0.02 12 1 -0.13 0.03 -0.14 -0.14 0.04 -0.18 0.49 0.02 0.28 13 1 -0.11 0.09 0.03 -0.14 0.12 0.04 0.34 -0.29 -0.06 14 1 -0.13 0.11 -0.08 -0.15 0.12 -0.11 0.27 -0.37 0.02 15 8 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.01 16 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.07 0.08 0.11 -0.01 -0.02 -0.02 0.04 0.04 0.05 18 8 -0.01 0.06 0.01 0.00 -0.03 -0.02 0.00 0.01 0.00 19 8 0.04 -0.03 -0.02 -0.02 0.01 0.01 0.01 -0.01 0.00 20 1 -0.58 -0.33 0.49 0.26 0.15 -0.22 -0.10 -0.06 0.08 37 38 39 A A A Frequencies -- 1415.9252 1439.8137 1478.4644 Red. masses -- 1.2839 1.7615 1.0933 Frc consts -- 1.5165 2.1515 1.4080 IR Inten -- 14.8565 9.4421 68.5161 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.47 0.29 0.00 0.06 0.13 -0.06 0.05 -0.11 2 6 -0.02 -0.14 -0.05 -0.02 -0.02 -0.01 0.01 0.00 0.00 3 1 0.09 0.52 -0.01 0.16 0.07 -0.01 -0.12 -0.04 0.01 4 1 0.29 0.39 0.22 0.06 0.07 -0.04 0.05 0.05 0.02 5 6 0.01 0.04 0.01 0.05 -0.02 -0.02 -0.01 0.00 0.01 6 1 -0.07 -0.09 0.02 -0.26 0.09 0.01 0.03 0.00 0.00 7 6 0.00 0.00 0.00 -0.15 0.04 0.03 0.01 0.00 -0.01 8 1 -0.01 0.01 0.00 0.48 -0.13 -0.03 -0.03 -0.01 0.00 9 6 -0.02 0.00 0.00 0.17 -0.01 0.01 -0.01 0.00 0.00 10 1 0.10 -0.01 -0.01 -0.56 0.01 0.05 0.00 0.00 -0.01 11 6 0.03 -0.01 0.00 -0.08 0.02 0.02 0.01 0.01 0.00 12 1 -0.14 -0.02 -0.06 0.24 0.13 -0.10 -0.01 -0.05 0.11 13 1 -0.09 0.08 0.01 -0.01 -0.03 0.01 -0.06 -0.17 -0.02 14 1 -0.07 0.11 0.02 0.05 -0.21 -0.21 -0.06 0.05 -0.11 15 8 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.05 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.02 0.04 17 1 0.00 0.00 0.00 -0.07 -0.07 -0.09 -0.48 -0.51 -0.61 18 8 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.01 0.00 19 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 20 1 0.03 0.02 -0.03 0.12 0.08 -0.10 -0.12 -0.07 0.07 40 41 42 A A A Frequencies -- 1479.9000 1488.6885 1490.5598 Red. masses -- 1.0736 1.0750 1.0580 Frc consts -- 1.3853 1.4037 1.3849 IR Inten -- 2.4905 10.2378 4.6167 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.02 -0.05 0.10 -0.07 0.19 0.32 -0.27 0.49 2 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 3 1 -0.05 -0.02 0.00 0.16 0.10 -0.01 0.28 0.35 -0.02 4 1 0.03 0.03 0.01 -0.10 -0.11 0.00 -0.33 -0.32 0.18 5 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.02 -0.02 6 1 0.01 0.00 0.00 0.02 -0.02 -0.01 0.06 -0.07 -0.03 7 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.02 0.00 0.00 8 1 0.00 0.00 -0.01 0.03 -0.01 0.00 -0.02 -0.01 0.00 9 6 0.02 -0.02 0.00 0.06 0.00 -0.02 -0.02 0.00 0.01 10 1 -0.02 0.00 0.02 -0.18 0.01 -0.01 0.07 0.00 0.00 11 6 -0.05 -0.03 -0.03 -0.01 0.01 -0.04 0.00 -0.01 0.01 12 1 -0.08 0.10 -0.28 -0.32 -0.27 0.41 0.10 0.09 -0.14 13 1 0.40 0.56 0.06 0.38 -0.26 -0.06 -0.10 0.11 0.02 14 1 0.19 -0.08 0.57 -0.21 0.37 0.32 0.08 -0.12 -0.07 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 17 1 -0.11 -0.12 -0.14 0.00 0.00 0.00 -0.10 -0.10 -0.12 18 8 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 1 -0.03 -0.02 0.02 0.02 0.01 -0.02 -0.04 -0.02 0.02 43 44 45 A A A Frequencies -- 1505.1200 3001.0071 3028.9273 Red. masses -- 1.0623 1.0500 1.0826 Frc consts -- 1.4179 5.5715 5.8516 IR Inten -- 3.8103 16.0832 10.5062 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.26 0.24 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.59 -0.29 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.16 -0.04 -0.61 0.00 0.00 0.00 0.01 -0.01 0.01 5 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 6 1 0.09 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.20 7 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.08 8 1 -0.06 0.06 0.01 0.00 0.00 0.03 0.07 -0.07 0.97 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 11 6 0.00 0.00 0.00 0.03 -0.05 -0.01 0.00 0.00 0.00 12 1 0.01 0.02 -0.03 -0.18 0.80 0.38 0.01 -0.03 -0.01 13 1 -0.03 0.03 0.00 0.01 0.03 -0.32 0.00 0.00 -0.01 14 1 0.02 -0.02 -0.01 -0.19 -0.18 0.05 0.01 0.00 0.00 15 8 0.01 0.00 0.00 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 1 -0.04 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3058.9913 3061.3963 3072.1753 Red. masses -- 1.0569 1.0641 1.0822 Frc consts -- 5.8267 5.8757 6.0182 IR Inten -- 10.1051 21.3173 16.7312 Atom AN X Y Z X Y Z X Y Z 1 1 0.32 0.15 -0.13 0.33 0.15 -0.13 0.01 0.00 0.00 2 6 -0.01 -0.03 -0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 3 1 0.02 -0.04 0.60 0.01 -0.02 0.38 0.00 0.00 0.01 4 1 -0.26 0.20 -0.10 -0.27 0.20 -0.10 -0.01 0.00 0.00 5 6 0.01 0.00 0.05 -0.01 0.00 -0.06 0.00 0.00 0.00 6 1 -0.06 0.03 -0.60 0.07 -0.03 0.74 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.01 0.01 -0.10 0.01 -0.01 0.16 0.00 0.00 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.07 12 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 0.34 0.15 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.12 0.78 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.36 0.29 -0.13 15 8 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 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 -- 3121.5715 3135.3193 3153.4997 Red. masses -- 1.1008 1.1005 1.1029 Frc consts -- 6.3201 6.3741 6.4618 IR Inten -- 16.0066 17.4369 16.7055 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 -0.56 -0.26 0.21 0.45 0.22 -0.19 2 6 0.00 0.00 0.00 0.02 0.04 -0.08 -0.09 0.02 -0.02 3 1 0.00 0.00 -0.01 0.03 -0.03 0.68 -0.01 0.00 0.15 4 1 0.00 0.00 0.00 0.24 -0.17 0.06 0.62 -0.49 0.22 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 0.00 0.11 0.00 0.00 0.03 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 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.06 0.10 0.00 0.01 -0.03 0.00 -0.01 0.02 11 6 -0.05 -0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.06 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.63 0.52 -0.19 0.01 0.01 0.00 -0.01 0.00 0.00 15 8 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 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 -- 3185.7801 3717.7226 3862.2310 Red. masses -- 1.0880 1.0675 1.0682 Frc consts -- 6.5062 8.6930 9.3882 IR Inten -- 13.5462 152.8715 65.3514 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.01 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 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 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.53 0.83 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.07 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.38 0.85 -0.34 0.01 -0.01 0.00 18 8 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 0.03 -0.06 0.00 20 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.47 0.88 -0.05 ------------------- - 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 865.655911429.304162099.77003 X 0.99999 -0.00327 0.00130 Y 0.00327 0.99999 -0.00293 Z -0.00129 0.00293 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10006 0.06060 0.04125 Rotational constants (GHZ): 2.08483 1.26267 0.85949 Zero-point vibrational energy 428665.7 (Joules/Mol) 102.45357 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.20 91.08 121.42 199.71 243.19 (Kelvin) 280.36 288.05 326.64 351.51 390.05 444.84 536.16 622.84 659.31 724.28 792.86 796.89 830.20 1266.11 1308.65 1345.89 1385.78 1434.86 1453.28 1488.75 1544.00 1616.72 1676.87 1691.01 1705.03 1828.30 1899.43 1944.94 1989.12 2005.33 2027.64 2037.20 2071.57 2127.18 2129.24 2141.89 2144.58 2165.53 4317.77 4357.95 4401.20 4404.66 4420.17 4491.24 4511.02 4537.18 4583.62 5348.97 5556.88 Zero-point correction= 0.163270 (Hartree/Particle) Thermal correction to Energy= 0.174967 Thermal correction to Enthalpy= 0.175912 Thermal correction to Gibbs Free Energy= 0.124960 Sum of electronic and zero-point Energies= -497.672233 Sum of electronic and thermal Energies= -497.660535 Sum of electronic and thermal Enthalpies= -497.659591 Sum of electronic and thermal Free Energies= -497.710543 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.794 40.710 107.237 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.342 Vibrational 108.016 34.748 35.903 Vibration 1 0.594 1.982 5.378 Vibration 2 0.597 1.972 4.351 Vibration 3 0.601 1.960 3.786 Vibration 4 0.614 1.915 2.820 Vibration 5 0.625 1.881 2.446 Vibration 6 0.636 1.847 2.181 Vibration 7 0.638 1.840 2.131 Vibration 8 0.651 1.800 1.902 Vibration 9 0.660 1.772 1.771 Vibration 10 0.675 1.726 1.589 Vibration 11 0.699 1.656 1.367 Vibration 12 0.744 1.528 1.069 Vibration 13 0.794 1.399 0.849 Vibration 14 0.816 1.343 0.771 Vibration 15 0.859 1.242 0.650 Vibration 16 0.906 1.137 0.542 Vibration 17 0.909 1.131 0.536 Vibration 18 0.933 1.081 0.491 Q Log10(Q) Ln(Q) Total Bot 0.333107D-57 -57.477416 -132.346641 Total V=0 0.418292D+18 17.621480 40.574956 Vib (Bot) 0.467858D-71 -71.329886 -164.243132 Vib (Bot) 1 0.549361D+01 0.739858 1.703586 Vib (Bot) 2 0.326062D+01 0.513301 1.181919 Vib (Bot) 3 0.243855D+01 0.387132 0.891405 Vib (Bot) 4 0.146534D+01 0.165939 0.382089 Vib (Bot) 5 0.119264D+01 0.076508 0.176167 Vib (Bot) 6 0.102526D+01 0.010836 0.024951 Vib (Bot) 7 0.995895D+00 -0.001787 -0.004114 Vib (Bot) 8 0.868685D+00 -0.061137 -0.140774 Vib (Bot) 9 0.800987D+00 -0.096375 -0.221911 Vib (Bot) 10 0.712482D+00 -0.147226 -0.339001 Vib (Bot) 11 0.611880D+00 -0.213333 -0.491219 Vib (Bot) 12 0.487671D+00 -0.311873 -0.718114 Vib (Bot) 13 0.401586D+00 -0.396222 -0.912334 Vib (Bot) 14 0.371713D+00 -0.429793 -0.989634 Vib (Bot) 15 0.325497D+00 -0.487453 -1.122403 Vib (Bot) 16 0.284486D+00 -0.545939 -1.257071 Vib (Bot) 17 0.282290D+00 -0.549305 -1.264822 Vib (Bot) 18 0.264871D+00 -0.576965 -1.328511 Vib (V=0) 0.587502D+04 3.769009 8.678465 Vib (V=0) 1 0.601632D+01 0.779331 1.794476 Vib (V=0) 2 0.379874D+01 0.579639 1.334669 Vib (V=0) 3 0.298929D+01 0.475568 1.095035 Vib (V=0) 4 0.204830D+01 0.311393 0.717009 Vib (V=0) 5 0.179321D+01 0.253630 0.584005 Vib (V=0) 6 0.164069D+01 0.215026 0.495115 Vib (V=0) 7 0.161436D+01 0.208001 0.478941 Vib (V=0) 8 0.150230D+01 0.176758 0.407000 Vib (V=0) 9 0.144423D+01 0.159638 0.367580 Vib (V=0) 10 0.137042D+01 0.136854 0.315117 Vib (V=0) 11 0.129019D+01 0.110653 0.254788 Vib (V=0) 12 0.119844D+01 0.078618 0.181024 Vib (V=0) 13 0.114130D+01 0.057401 0.132172 Vib (V=0) 14 0.112303D+01 0.050393 0.116033 Vib (V=0) 15 0.109661D+01 0.040054 0.092227 Vib (V=0) 16 0.107527D+01 0.031516 0.072569 Vib (V=0) 17 0.107418D+01 0.031079 0.071561 Vib (V=0) 18 0.106582D+01 0.027686 0.063748 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.576989D+06 5.761167 13.265578 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000578 0.000000974 -0.000000725 2 6 -0.000001297 0.000001253 0.000000921 3 1 0.000000141 -0.000000478 -0.000000648 4 1 0.000000547 0.000000012 -0.000000056 5 6 -0.000003574 -0.000002425 -0.000003524 6 1 -0.000000044 0.000000836 0.000000903 7 6 -0.000002809 0.000012520 -0.000000886 8 1 0.000001166 -0.000000334 0.000000030 9 6 0.000000253 0.000000268 -0.000004509 10 1 -0.000000945 -0.000000128 0.000000993 11 6 0.000000812 0.000003716 -0.000002183 12 1 -0.000001703 -0.000002529 0.000000582 13 1 0.000000918 -0.000001730 0.000000064 14 1 -0.000000321 -0.000000863 0.000000783 15 8 0.000007029 -0.000013172 0.000010730 16 8 -0.000002797 0.000009234 -0.000007629 17 1 -0.000000050 0.000002044 -0.000000105 18 8 0.000001866 -0.000008333 0.000004843 19 8 0.000002858 0.000000460 -0.000001336 20 1 -0.000001472 -0.000001326 0.000001751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013172 RMS 0.000003808 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014040 RMS 0.000002249 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 --- 0.00022 0.00131 0.00184 0.00312 0.00424 Eigenvalues --- 0.00698 0.01120 0.02044 0.03629 0.04184 Eigenvalues --- 0.04446 0.04486 0.04771 0.05347 0.05503 Eigenvalues --- 0.05665 0.05959 0.06718 0.07544 0.11121 Eigenvalues --- 0.12000 0.12335 0.13016 0.13346 0.13978 Eigenvalues --- 0.14603 0.15849 0.16986 0.18117 0.18889 Eigenvalues --- 0.20139 0.20838 0.24636 0.25640 0.27685 Eigenvalues --- 0.29134 0.30099 0.31426 0.32192 0.32821 Eigenvalues --- 0.33228 0.33795 0.33956 0.34083 0.34586 Eigenvalues --- 0.34760 0.35029 0.35300 0.35925 0.38518 Eigenvalues --- 0.44778 0.49644 0.53456 0.54684 Angle between quadratic step and forces= 82.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019598 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R2 2.06128 0.00000 0.00000 0.00000 0.00000 2.06128 R3 2.05548 0.00000 0.00000 0.00000 0.00000 2.05548 R4 2.87123 0.00000 0.00000 0.00000 0.00000 2.87123 R5 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 R6 2.90036 0.00000 0.00000 -0.00002 -0.00002 2.90034 R7 2.67996 0.00000 0.00000 0.00002 0.00002 2.67997 R8 2.07078 0.00000 0.00000 0.00000 0.00000 2.07078 R9 2.80519 0.00000 0.00000 -0.00001 -0.00001 2.80518 R10 2.72413 0.00001 0.00000 0.00005 0.00005 2.72418 R11 2.04625 0.00000 0.00000 0.00000 0.00000 2.04625 R12 2.79973 0.00000 0.00000 0.00000 0.00000 2.79973 R13 2.07320 0.00000 0.00000 0.00001 0.00001 2.07321 R14 2.06328 0.00000 0.00000 -0.00001 -0.00001 2.06327 R15 2.05929 0.00000 0.00000 0.00001 0.00001 2.05930 R16 2.68401 -0.00001 0.00000 -0.00005 -0.00005 2.68397 R17 1.83075 0.00000 0.00000 0.00000 0.00000 1.83075 R18 2.71735 0.00000 0.00000 0.00001 0.00001 2.71736 R19 1.81605 0.00000 0.00000 0.00000 0.00000 1.81606 A1 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A2 1.90178 0.00000 0.00000 0.00000 0.00000 1.90178 A3 1.93533 0.00000 0.00000 0.00001 0.00001 1.93534 A4 1.89294 0.00000 0.00000 0.00000 0.00000 1.89294 A5 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A6 1.91621 0.00000 0.00000 -0.00001 -0.00001 1.91620 A7 1.93577 0.00000 0.00000 -0.00001 -0.00001 1.93576 A8 1.93102 0.00000 0.00000 0.00002 0.00002 1.93104 A9 1.83495 0.00000 0.00000 0.00001 0.00001 1.83496 A10 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A11 1.88817 0.00000 0.00000 -0.00001 -0.00001 1.88817 A12 1.97062 0.00000 0.00000 -0.00002 -0.00002 1.97060 A13 1.90661 0.00000 0.00000 0.00000 0.00000 1.90660 A14 1.95912 0.00000 0.00000 0.00004 0.00004 1.95916 A15 1.97198 0.00000 0.00000 -0.00004 -0.00004 1.97194 A16 1.93526 0.00000 0.00000 0.00001 0.00001 1.93527 A17 1.86383 0.00000 0.00000 -0.00002 -0.00002 1.86381 A18 1.82399 0.00000 0.00000 0.00001 0.00001 1.82400 A19 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A20 2.11836 0.00000 0.00000 0.00001 0.00001 2.11837 A21 2.08355 0.00000 0.00000 -0.00003 -0.00003 2.08352 A22 1.94040 0.00000 0.00000 0.00000 0.00000 1.94040 A23 1.94446 0.00000 0.00000 0.00001 0.00001 1.94447 A24 1.94801 0.00000 0.00000 -0.00001 -0.00001 1.94801 A25 1.86269 0.00000 0.00000 0.00000 0.00000 1.86270 A26 1.86786 0.00000 0.00000 -0.00003 -0.00003 1.86783 A27 1.89662 0.00000 0.00000 0.00002 0.00002 1.89664 A28 1.91879 0.00001 0.00000 0.00003 0.00003 1.91882 A29 1.77289 0.00000 0.00000 0.00000 0.00000 1.77289 A30 1.89226 0.00000 0.00000 0.00000 0.00000 1.89226 A31 1.75264 0.00000 0.00000 -0.00002 -0.00002 1.75262 D1 -1.09297 0.00000 0.00000 0.00004 0.00004 -1.09293 D2 1.02062 0.00000 0.00000 0.00005 0.00005 1.02068 D3 -3.12989 0.00000 0.00000 0.00005 0.00005 -3.12985 D4 3.09510 0.00000 0.00000 0.00003 0.00003 3.09513 D5 -1.07449 0.00000 0.00000 0.00005 0.00005 -1.07444 D6 1.05818 0.00000 0.00000 0.00004 0.00004 1.05822 D7 1.00950 0.00000 0.00000 0.00004 0.00004 1.00954 D8 3.12310 0.00000 0.00000 0.00005 0.00005 3.12315 D9 -1.02742 0.00000 0.00000 0.00005 0.00005 -1.02737 D10 1.03643 0.00000 0.00000 0.00012 0.00012 1.03655 D11 -1.11756 0.00000 0.00000 0.00008 0.00008 -1.11748 D12 3.10833 0.00000 0.00000 0.00007 0.00007 3.10840 D13 -3.11361 0.00000 0.00000 0.00013 0.00013 -3.11348 D14 1.01558 0.00000 0.00000 0.00009 0.00009 1.01567 D15 -1.04171 0.00000 0.00000 0.00008 0.00008 -1.04163 D16 -1.01468 0.00000 0.00000 0.00011 0.00011 -1.01456 D17 3.11451 0.00000 0.00000 0.00007 0.00007 3.11458 D18 1.05722 0.00000 0.00000 0.00006 0.00006 1.05728 D19 2.68669 0.00000 0.00000 -0.00008 -0.00008 2.68662 D20 0.61748 0.00000 0.00000 -0.00007 -0.00007 0.61741 D21 -1.48968 0.00000 0.00000 -0.00006 -0.00006 -1.48974 D22 -0.47650 0.00000 0.00000 0.00006 0.00006 -0.47644 D23 2.87033 0.00000 0.00000 0.00016 0.00016 2.87049 D24 -2.61436 0.00000 0.00000 0.00003 0.00003 -2.61432 D25 0.73247 0.00000 0.00000 0.00013 0.00013 0.73260 D26 1.66672 0.00000 0.00000 0.00004 0.00004 1.66676 D27 -1.26964 0.00000 0.00000 0.00014 0.00014 -1.26950 D28 -1.40092 0.00000 0.00000 -0.00007 -0.00007 -1.40099 D29 0.69565 0.00000 0.00000 -0.00010 -0.00010 0.69554 D30 2.74743 0.00000 0.00000 -0.00010 -0.00010 2.74734 D31 1.42805 0.00000 0.00000 0.00038 0.00038 1.42843 D32 -0.64726 0.00000 0.00000 0.00037 0.00037 -0.64689 D33 -2.77095 0.00000 0.00000 0.00034 0.00034 -2.77061 D34 -1.50595 0.00000 0.00000 0.00047 0.00047 -1.50548 D35 2.70192 0.00000 0.00000 0.00046 0.00046 2.70239 D36 0.57823 0.00000 0.00000 0.00044 0.00044 0.57867 D37 1.55750 0.00000 0.00000 -0.00001 -0.00001 1.55749 D38 -2.41208 0.00000 0.00000 -0.00007 -0.00007 -2.41215 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001094 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-1.441191D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5194 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5348 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4182 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0958 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4844 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4415 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0828 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4816 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0971 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0918 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0897 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4203 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9688 -DE/DX = 0.0 ! ! R18 R(18,19) 1.438 -DE/DX = 0.0 ! ! R19 R(19,20) 0.961 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3323 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.9642 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8863 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4573 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.3528 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.7909 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.9116 -DE/DX = 0.0 ! ! A8 A(2,5,7) 110.6394 -DE/DX = 0.0 ! ! A9 A(2,5,15) 105.1348 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.0097 -DE/DX = 0.0 ! ! A11 A(6,5,15) 108.1842 -DE/DX = 0.0 ! ! A12 A(7,5,15) 112.9081 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.2404 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.2495 -DE/DX = 0.0 ! ! A15 A(5,7,18) 112.9861 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.8824 -DE/DX = 0.0 ! ! A17 A(8,7,18) 106.7896 -DE/DX = 0.0 ! ! A18 A(9,7,18) 104.5072 -DE/DX = 0.0 ! ! A19 A(7,9,10) 118.205 -DE/DX = 0.0 ! ! A20 A(7,9,11) 121.3728 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.3785 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.1766 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.4094 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.613 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.7245 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.0203 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.6683 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.9387 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.5793 -DE/DX = 0.0 ! ! A30 A(7,18,19) 108.4188 -DE/DX = 0.0 ! ! A31 A(18,19,20) 100.4189 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -62.6226 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 58.4773 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) -179.3296 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 177.3364 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -61.5637 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 60.6293 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 57.8403 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 178.9402 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -58.8668 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 59.3833 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -64.0317 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 178.0941 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -178.3965 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 58.1885 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -59.6858 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -58.1366 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) 178.4484 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 60.5741 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 153.9361 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 35.379 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -85.3525 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -27.3016 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 164.4575 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -149.7915 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 41.9676 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) 95.496 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) -72.7449 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) -80.2667 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) 39.8576 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) 157.4163 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 81.821 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -37.0853 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) -158.7639 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -86.2848 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 154.8089 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) 33.1303 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) 89.2379 -DE/DX = 0.0 ! ! 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M. S. GORDON, OCT. 5, 1984 Job cpu time: 2 days 12 hours 23 minutes 21.6 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 19:32:54 2017.