Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8107958/Gau-44819.inp" -scrdir="/scratch/8107958/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 44824. 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 15-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-14-b044.chk -------------------------------------------------------- # opt=modredundant freq int=ultrafine wb97xd/aug-cc-pvtz -------------------------------------------------------- 1/14=-1,18=120,19=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 6 -2.09122 0.77607 1.15978 1 -2.00228 0.09484 2.01241 1 -1.8393 1.78848 1.49116 1 -3.1294 0.76826 0.80984 6 -1.14037 0.36524 0.02541 1 -1.25791 1.04526 -0.82689 6 0.30543 0.37092 0.44645 1 -1.45551 -1.3207 -2.20206 6 0.97447 -0.73438 1.20737 1 0.2165 -1.4795 1.47177 1 1.38103 -0.33534 2.14977 6 2.11939 -1.41266 0.42476 1 2.89933 -0.68673 0.16612 1 2.58463 -2.19423 1.03693 1 1.74427 -1.87161 -0.49525 8 -1.59309 -0.94885 -0.34675 8 -0.80071 -1.39908 -1.4841 1 1.9265 1.25586 -1.52182 8 1.03023 1.45785 0.17162 8 1.10431 1.73313 -1.3001 The following ModRedundant input section has been read: B 19 20 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.095 estimate D2E/DX2 ! ! R2 R(1,3) 1.0946 estimate D2E/DX2 ! ! R3 R(1,4) 1.0956 estimate D2E/DX2 ! ! R4 R(1,5) 1.5361 estimate D2E/DX2 ! ! R5 R(5,6) 1.0967 estimate D2E/DX2 ! ! R6 R(5,7) 1.5059 estimate D2E/DX2 ! ! R7 R(5,16) 1.4388 estimate D2E/DX2 ! ! R8 R(7,9) 1.4994 estimate D2E/DX2 ! ! R9 R(7,19) 1.335 estimate D2E/DX2 ! ! R10 R(8,17) 0.9749 estimate D2E/DX2 ! ! R11 R(9,10) 1.0953 estimate D2E/DX2 ! ! R12 R(9,11) 1.1012 estimate D2E/DX2 ! ! R13 R(9,12) 1.5438 estimate D2E/DX2 ! ! R14 R(12,13) 1.0964 estimate D2E/DX2 ! ! R15 R(12,14) 1.0964 estimate D2E/DX2 ! ! R16 R(12,15) 1.0944 estimate D2E/DX2 ! ! R17 R(16,17) 1.4574 estimate D2E/DX2 ! ! R18 R(18,20) 0.9762 estimate D2E/DX2 ! ! R19 R(19,20) 1.4991 Frozen ! ! A1 A(2,1,3) 108.722 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.7382 estimate D2E/DX2 ! ! A3 A(2,1,5) 110.9995 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.7455 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.1752 estimate D2E/DX2 ! ! A6 A(4,1,5) 110.4123 estimate D2E/DX2 ! ! A7 A(1,5,6) 109.9824 estimate D2E/DX2 ! ! A8 A(1,5,7) 112.7567 estimate D2E/DX2 ! ! A9 A(1,5,16) 103.9163 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.5335 estimate D2E/DX2 ! ! A11 A(6,5,16) 109.3647 estimate D2E/DX2 ! ! A12 A(7,5,16) 112.2006 estimate D2E/DX2 ! ! A13 A(5,7,9) 124.5762 estimate D2E/DX2 ! ! A14 A(5,7,19) 117.8246 estimate D2E/DX2 ! ! A15 A(9,7,19) 117.5412 estimate D2E/DX2 ! ! A16 A(7,9,10) 108.3728 estimate D2E/DX2 ! ! A17 A(7,9,11) 109.3846 estimate D2E/DX2 ! ! A18 A(7,9,12) 113.4232 estimate D2E/DX2 ! ! A19 A(10,9,11) 107.1829 estimate D2E/DX2 ! ! A20 A(10,9,12) 109.6764 estimate D2E/DX2 ! ! A21 A(11,9,12) 108.6168 estimate D2E/DX2 ! ! A22 A(9,12,13) 110.869 estimate D2E/DX2 ! ! A23 A(9,12,14) 110.1729 estimate D2E/DX2 ! ! A24 A(9,12,15) 110.8665 estimate D2E/DX2 ! ! A25 A(13,12,14) 107.5679 estimate D2E/DX2 ! ! A26 A(13,12,15) 108.854 estimate D2E/DX2 ! ! A27 A(14,12,15) 108.4137 estimate D2E/DX2 ! ! A28 A(5,16,17) 108.2351 estimate D2E/DX2 ! ! A29 A(8,17,16) 100.6443 estimate D2E/DX2 ! ! A30 A(7,19,20) 112.2376 estimate D2E/DX2 ! ! A31 A(18,20,19) 100.0689 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 178.8309 estimate D2E/DX2 ! ! D2 D(2,1,5,7) -59.8837 estimate D2E/DX2 ! ! D3 D(2,1,5,16) 61.8568 estimate D2E/DX2 ! ! D4 D(3,1,5,6) -61.3348 estimate D2E/DX2 ! ! D5 D(3,1,5,7) 59.9506 estimate D2E/DX2 ! ! D6 D(3,1,5,16) -178.3089 estimate D2E/DX2 ! ! D7 D(4,1,5,6) 58.167 estimate D2E/DX2 ! ! D8 D(4,1,5,7) 179.4525 estimate D2E/DX2 ! ! D9 D(4,1,5,16) -58.8071 estimate D2E/DX2 ! ! D10 D(1,5,7,9) 80.8354 estimate D2E/DX2 ! ! D11 D(1,5,7,19) -96.3201 estimate D2E/DX2 ! ! D12 D(6,5,7,9) -157.0594 estimate D2E/DX2 ! ! D13 D(6,5,7,19) 25.7852 estimate D2E/DX2 ! ! D14 D(16,5,7,9) -36.0931 estimate D2E/DX2 ! ! D15 D(16,5,7,19) 146.7514 estimate D2E/DX2 ! ! D16 D(1,5,16,17) 176.4843 estimate D2E/DX2 ! ! D17 D(6,5,16,17) 59.0803 estimate D2E/DX2 ! ! D18 D(7,5,16,17) -61.4059 estimate D2E/DX2 ! ! D19 D(5,7,9,10) -5.038 estimate D2E/DX2 ! ! D20 D(5,7,9,11) -121.5803 estimate D2E/DX2 ! ! D21 D(5,7,9,12) 117.0039 estimate D2E/DX2 ! ! D22 D(19,7,9,10) 172.1249 estimate D2E/DX2 ! ! D23 D(19,7,9,11) 55.5825 estimate D2E/DX2 ! ! D24 D(19,7,9,12) -65.8333 estimate D2E/DX2 ! ! D25 D(5,7,19,20) -60.5084 estimate D2E/DX2 ! ! D26 D(9,7,19,20) 122.1329 estimate D2E/DX2 ! ! D27 D(7,9,12,13) 59.7471 estimate D2E/DX2 ! ! D28 D(7,9,12,14) 178.7073 estimate D2E/DX2 ! ! D29 D(7,9,12,15) -61.2804 estimate D2E/DX2 ! ! D30 D(10,9,12,13) -178.9395 estimate D2E/DX2 ! ! D31 D(10,9,12,14) -59.9793 estimate D2E/DX2 ! ! D32 D(10,9,12,15) 60.0331 estimate D2E/DX2 ! ! D33 D(11,9,12,13) -62.098 estimate D2E/DX2 ! ! D34 D(11,9,12,14) 56.8622 estimate D2E/DX2 ! ! D35 D(11,9,12,15) 176.8746 estimate D2E/DX2 ! ! D36 D(5,16,17,8) -106.8509 estimate D2E/DX2 ! ! D37 D(7,19,20,18) -92.5031 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.091217 0.776068 1.159777 2 1 0 -2.002284 0.094839 2.012410 3 1 0 -1.839296 1.788475 1.491164 4 1 0 -3.129395 0.768259 0.809835 5 6 0 -1.140374 0.365236 0.025412 6 1 0 -1.257913 1.045259 -0.826888 7 6 0 0.305433 0.370919 0.446448 8 1 0 -1.455505 -1.320696 -2.202056 9 6 0 0.974473 -0.734378 1.207369 10 1 0 0.216496 -1.479497 1.471771 11 1 0 1.381028 -0.335338 2.149775 12 6 0 2.119390 -1.412660 0.424763 13 1 0 2.899326 -0.686730 0.166120 14 1 0 2.584633 -2.194233 1.036931 15 1 0 1.744270 -1.871605 -0.495245 16 8 0 -1.593088 -0.948854 -0.346747 17 8 0 -0.800714 -1.399082 -1.484098 18 1 0 1.926500 1.255862 -1.521816 19 8 0 1.030226 1.457848 0.171615 20 8 0 1.104315 1.733125 -1.300097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094973 0.000000 3 H 1.094646 1.779513 0.000000 4 H 1.095598 1.780466 1.780282 0.000000 5 C 1.536122 2.182697 2.159289 2.175765 0.000000 6 H 2.171105 3.085288 2.502747 2.501607 1.096659 7 C 2.533163 2.802502 2.775024 3.476776 1.505876 8 H 4.012788 4.479334 4.842945 4.029532 2.811279 9 C 3.417919 3.193239 3.789805 4.388358 2.660592 10 H 3.241983 2.773772 3.860867 4.084795 2.708522 11 H 3.777804 3.413315 3.913418 4.832937 3.370636 12 C 4.802082 4.667052 5.201507 5.696879 3.734496 13 H 5.294587 5.295792 5.507896 6.235129 4.176794 14 H 5.540880 5.218354 5.969878 6.440345 4.631385 15 H 4.945729 4.918526 5.493992 5.694271 3.687236 16 O 2.343737 2.611964 3.306283 2.578061 1.438848 17 O 3.658791 3.987623 4.482338 3.922021 2.346659 18 H 4.854193 5.410552 4.852107 5.588956 3.548640 19 O 3.344353 3.800321 3.175639 4.264423 2.434477 20 O 4.144679 4.827799 4.056975 4.827741 2.943930 6 7 8 9 10 6 H 0.000000 7 C 2.126069 0.000000 8 H 2.743697 3.602366 0.000000 9 C 3.505547 1.499432 4.227616 0.000000 10 H 3.719154 2.117365 4.039531 1.095281 0.000000 11 H 4.210770 2.134719 5.287276 1.101203 1.767745 12 C 4.360524 2.544025 4.437174 1.543818 2.172947 13 H 4.611777 2.815224 4.997472 2.188956 3.087196 14 H 5.360344 3.481871 5.251364 2.180101 2.511574 15 H 4.198951 2.825943 3.668142 2.187411 2.521308 16 O 2.078308 2.444451 1.897200 3.008928 2.619768 17 O 2.572112 2.843145 0.974864 3.291977 3.127034 18 H 3.266154 2.699082 4.305733 3.509396 4.400894 19 O 2.530379 1.335018 4.419670 2.425232 3.313692 20 O 2.505436 2.354620 4.085588 3.520343 4.335022 11 12 13 14 15 11 H 0.000000 12 C 2.163670 0.000000 13 H 2.522616 1.096435 0.000000 14 H 2.478422 1.096384 1.769155 0.000000 15 H 3.080291 1.094422 1.781990 1.777037 0.000000 16 O 3.931207 3.820057 4.529186 4.573717 3.465758 17 O 4.369964 3.488688 4.113510 4.295163 2.770930 18 H 4.038569 3.308683 2.751215 4.345513 3.296681 19 O 2.692897 3.080613 2.844781 4.062345 3.469844 20 O 4.031963 3.728469 3.350754 4.803872 3.748521 16 17 18 19 20 16 O 0.000000 17 O 1.457439 0.000000 18 H 4.316139 3.806290 0.000000 19 O 3.597595 3.775682 1.926607 0.000000 20 O 3.921463 3.670656 0.976180 1.499067 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.091217 0.776068 -1.159777 2 1 0 2.002284 0.094839 -2.012410 3 1 0 1.839296 1.788475 -1.491164 4 1 0 3.129395 0.768259 -0.809835 5 6 0 1.140374 0.365236 -0.025412 6 1 0 1.257913 1.045259 0.826888 7 6 0 -0.305433 0.370919 -0.446448 8 1 0 1.455505 -1.320696 2.202056 9 6 0 -0.974473 -0.734378 -1.207369 10 1 0 -0.216496 -1.479497 -1.471771 11 1 0 -1.381028 -0.335338 -2.149775 12 6 0 -2.119390 -1.412660 -0.424763 13 1 0 -2.899326 -0.686730 -0.166120 14 1 0 -2.584633 -2.194233 -1.036931 15 1 0 -1.744270 -1.871605 0.495245 16 8 0 1.593088 -0.948854 0.346747 17 8 0 0.800714 -1.399082 1.484098 18 1 0 -1.926500 1.255862 1.521816 19 8 0 -1.030226 1.457848 -0.171615 20 8 0 -1.104315 1.733125 1.300097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6236538 1.2786500 1.1108807 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 503.2615371076 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 = 503.2500346361 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.76D-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) = -497.841982962 A.U. after 17 cycles NFock= 17 Conv=0.86D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7620 S= 0.5060 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7620, after 0.7501 ********************************************************************** 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 -- -19.32479 -19.32038 -19.31579 -19.30158 -10.35382 Alpha occ. eigenvalues -- -10.35149 -10.29663 -10.29157 -10.28142 -1.22714 Alpha occ. eigenvalues -- -1.22090 -1.04868 -1.02326 -0.88395 -0.85491 Alpha occ. eigenvalues -- -0.77427 -0.72725 -0.66832 -0.63932 -0.60150 Alpha occ. eigenvalues -- -0.58373 -0.56943 -0.54774 -0.53413 -0.52346 Alpha occ. eigenvalues -- -0.52216 -0.48452 -0.47796 -0.46534 -0.45730 Alpha occ. eigenvalues -- -0.44466 -0.43460 -0.41210 -0.39234 -0.38579 Alpha occ. eigenvalues -- -0.35977 -0.26806 Alpha virt. eigenvalues -- 0.02928 0.03374 0.03503 0.04220 0.05130 Alpha virt. eigenvalues -- 0.05282 0.05730 0.05849 0.06793 0.07496 Alpha virt. eigenvalues -- 0.07664 0.08306 0.08681 0.10043 0.10465 Alpha virt. eigenvalues -- 0.11422 0.11472 0.11969 0.12375 0.12793 Alpha virt. eigenvalues -- 0.13357 0.13874 0.14228 0.14388 0.14951 Alpha virt. eigenvalues -- 0.15400 0.16048 0.16478 0.16962 0.17582 Alpha virt. eigenvalues -- 0.18144 0.18506 0.18775 0.20199 0.20764 Alpha virt. eigenvalues -- 0.21296 0.21523 0.22066 0.22361 0.23200 Alpha virt. eigenvalues -- 0.23364 0.24259 0.24751 0.24990 0.25453 Alpha virt. eigenvalues -- 0.25879 0.26635 0.26971 0.27291 0.28082 Alpha virt. eigenvalues -- 0.28345 0.28940 0.29695 0.30270 0.31271 Alpha virt. eigenvalues -- 0.31603 0.32086 0.32397 0.32687 0.33486 Alpha virt. eigenvalues -- 0.33931 0.34843 0.35220 0.35356 0.36103 Alpha virt. eigenvalues -- 0.36669 0.36727 0.37018 0.37609 0.37979 Alpha virt. eigenvalues -- 0.38616 0.39073 0.39548 0.39960 0.40279 Alpha virt. eigenvalues -- 0.40674 0.41101 0.41352 0.42005 0.42563 Alpha virt. eigenvalues -- 0.42743 0.43166 0.43788 0.44137 0.44697 Alpha virt. eigenvalues -- 0.45214 0.45565 0.46262 0.46926 0.46973 Alpha virt. eigenvalues -- 0.47307 0.48171 0.48344 0.49694 0.49800 Alpha virt. eigenvalues -- 0.50285 0.50941 0.51418 0.51761 0.52123 Alpha virt. eigenvalues -- 0.52439 0.53475 0.53848 0.54288 0.54950 Alpha virt. eigenvalues -- 0.55362 0.55797 0.56390 0.56825 0.57303 Alpha virt. eigenvalues -- 0.57649 0.58663 0.59787 0.60222 0.60945 Alpha virt. eigenvalues -- 0.62063 0.62728 0.63090 0.63908 0.64635 Alpha virt. eigenvalues -- 0.65687 0.66601 0.67845 0.68144 0.68739 Alpha virt. eigenvalues -- 0.69168 0.70883 0.72315 0.72717 0.73536 Alpha virt. eigenvalues -- 0.73889 0.74833 0.75000 0.75587 0.76005 Alpha virt. eigenvalues -- 0.76511 0.76996 0.78493 0.78741 0.79041 Alpha virt. eigenvalues -- 0.79539 0.79997 0.80731 0.81854 0.82497 Alpha virt. eigenvalues -- 0.82613 0.83011 0.83662 0.84667 0.85492 Alpha virt. eigenvalues -- 0.86242 0.86791 0.87174 0.88443 0.89018 Alpha virt. eigenvalues -- 0.89273 0.89650 0.90587 0.91116 0.91803 Alpha virt. eigenvalues -- 0.92059 0.92745 0.93784 0.94693 0.94958 Alpha virt. eigenvalues -- 0.95387 0.95760 0.96443 0.97254 0.98297 Alpha virt. eigenvalues -- 0.99170 0.99383 0.99944 1.00053 1.00809 Alpha virt. eigenvalues -- 1.01250 1.01871 1.02647 1.03668 1.04559 Alpha virt. eigenvalues -- 1.04651 1.05410 1.06509 1.07577 1.08035 Alpha virt. eigenvalues -- 1.08683 1.08788 1.09806 1.09967 1.10584 Alpha virt. eigenvalues -- 1.11115 1.11834 1.12557 1.12778 1.13205 Alpha virt. eigenvalues -- 1.13830 1.14902 1.15578 1.16241 1.16995 Alpha virt. eigenvalues -- 1.17453 1.17809 1.18923 1.19158 1.21435 Alpha virt. eigenvalues -- 1.22268 1.22886 1.23259 1.23773 1.24688 Alpha virt. eigenvalues -- 1.25079 1.25455 1.26132 1.27569 1.27783 Alpha virt. eigenvalues -- 1.28686 1.29546 1.29784 1.30334 1.32625 Alpha virt. eigenvalues -- 1.33341 1.34171 1.34640 1.35645 1.36476 Alpha virt. eigenvalues -- 1.37433 1.38380 1.39274 1.39523 1.40696 Alpha virt. eigenvalues -- 1.40801 1.42187 1.42662 1.43878 1.44965 Alpha virt. eigenvalues -- 1.46607 1.46681 1.47488 1.47850 1.48712 Alpha virt. eigenvalues -- 1.48913 1.50357 1.50851 1.51322 1.52240 Alpha virt. eigenvalues -- 1.52827 1.53672 1.54549 1.55216 1.55617 Alpha virt. eigenvalues -- 1.56729 1.57409 1.58407 1.58809 1.59630 Alpha virt. eigenvalues -- 1.60205 1.61446 1.62227 1.62569 1.62884 Alpha virt. eigenvalues -- 1.64014 1.64287 1.65304 1.66675 1.67090 Alpha virt. eigenvalues -- 1.67473 1.68343 1.69275 1.69487 1.70650 Alpha virt. eigenvalues -- 1.71343 1.72215 1.72611 1.73437 1.74542 Alpha virt. eigenvalues -- 1.74879 1.75967 1.76483 1.77531 1.79031 Alpha virt. eigenvalues -- 1.80079 1.80883 1.81346 1.82130 1.83352 Alpha virt. eigenvalues -- 1.83791 1.84615 1.85446 1.86615 1.87133 Alpha virt. eigenvalues -- 1.87909 1.88913 1.89416 1.90583 1.91892 Alpha virt. eigenvalues -- 1.92641 1.93904 1.95637 1.96534 1.97599 Alpha virt. eigenvalues -- 1.99180 1.99957 2.00311 2.02316 2.03123 Alpha virt. eigenvalues -- 2.04270 2.04910 2.06987 2.08169 2.09244 Alpha virt. eigenvalues -- 2.10012 2.11120 2.11169 2.13242 2.14227 Alpha virt. eigenvalues -- 2.14865 2.15561 2.15899 2.17186 2.17664 Alpha virt. eigenvalues -- 2.18035 2.20446 2.21977 2.24093 2.25177 Alpha virt. eigenvalues -- 2.26456 2.27124 2.27800 2.29857 2.31689 Alpha virt. eigenvalues -- 2.32894 2.32991 2.34373 2.34674 2.36837 Alpha virt. eigenvalues -- 2.37413 2.38084 2.40557 2.40911 2.41742 Alpha virt. eigenvalues -- 2.42289 2.44540 2.46372 2.46987 2.47680 Alpha virt. eigenvalues -- 2.49358 2.51505 2.53439 2.54756 2.56106 Alpha virt. eigenvalues -- 2.58389 2.58741 2.61126 2.63321 2.64910 Alpha virt. eigenvalues -- 2.66353 2.67551 2.68641 2.71613 2.73060 Alpha virt. eigenvalues -- 2.73334 2.75128 2.76332 2.81028 2.81477 Alpha virt. eigenvalues -- 2.81793 2.83798 2.84737 2.85923 2.88535 Alpha virt. eigenvalues -- 2.91245 2.92525 2.95137 2.97294 2.99259 Alpha virt. eigenvalues -- 3.00176 3.02062 3.02350 3.06548 3.09234 Alpha virt. eigenvalues -- 3.10451 3.12297 3.15980 3.17573 3.18637 Alpha virt. eigenvalues -- 3.19775 3.21366 3.23280 3.25475 3.26592 Alpha virt. eigenvalues -- 3.27613 3.28075 3.30023 3.30951 3.32510 Alpha virt. eigenvalues -- 3.33242 3.35692 3.36810 3.38006 3.39070 Alpha virt. eigenvalues -- 3.41357 3.43186 3.44499 3.44973 3.46187 Alpha virt. eigenvalues -- 3.48046 3.48088 3.49270 3.50204 3.51380 Alpha virt. eigenvalues -- 3.52841 3.54144 3.55133 3.56213 3.58366 Alpha virt. eigenvalues -- 3.59500 3.60405 3.61663 3.63160 3.64132 Alpha virt. eigenvalues -- 3.65815 3.66712 3.67786 3.69483 3.71762 Alpha virt. eigenvalues -- 3.72196 3.73375 3.75153 3.75721 3.77117 Alpha virt. eigenvalues -- 3.77908 3.80719 3.82952 3.83666 3.84705 Alpha virt. eigenvalues -- 3.85730 3.86627 3.87820 3.88765 3.91530 Alpha virt. eigenvalues -- 3.92151 3.92966 3.95518 3.95808 3.97820 Alpha virt. eigenvalues -- 3.98624 4.00266 4.01731 4.02783 4.03515 Alpha virt. eigenvalues -- 4.03917 4.05478 4.06913 4.07886 4.08600 Alpha virt. eigenvalues -- 4.09377 4.10957 4.12960 4.14346 4.16968 Alpha virt. eigenvalues -- 4.18918 4.20937 4.21593 4.21735 4.23442 Alpha virt. eigenvalues -- 4.25382 4.25713 4.27228 4.28291 4.30023 Alpha virt. eigenvalues -- 4.31648 4.32625 4.34804 4.35867 4.37287 Alpha virt. eigenvalues -- 4.38486 4.39263 4.40464 4.43032 4.44726 Alpha virt. eigenvalues -- 4.45205 4.45881 4.48054 4.49539 4.49806 Alpha virt. eigenvalues -- 4.52898 4.55174 4.56062 4.57520 4.59131 Alpha virt. eigenvalues -- 4.60344 4.61807 4.63383 4.64355 4.64493 Alpha virt. eigenvalues -- 4.66859 4.67570 4.69018 4.70847 4.72515 Alpha virt. eigenvalues -- 4.74597 4.77379 4.78218 4.80229 4.81577 Alpha virt. eigenvalues -- 4.83710 4.85718 4.86304 4.87842 4.91063 Alpha virt. eigenvalues -- 4.91485 4.94054 4.96010 4.98160 4.98958 Alpha virt. eigenvalues -- 4.99759 5.02438 5.04629 5.06468 5.07673 Alpha virt. eigenvalues -- 5.07776 5.10903 5.12183 5.13779 5.14224 Alpha virt. eigenvalues -- 5.14851 5.15532 5.17337 5.18769 5.20090 Alpha virt. eigenvalues -- 5.20479 5.22116 5.25512 5.26970 5.28640 Alpha virt. eigenvalues -- 5.30191 5.31248 5.35824 5.40721 5.41558 Alpha virt. eigenvalues -- 5.43346 5.46310 5.47333 5.50643 5.52545 Alpha virt. eigenvalues -- 5.53378 5.55738 5.56942 5.59972 5.63580 Alpha virt. eigenvalues -- 5.70698 5.73982 5.77114 5.83295 5.86122 Alpha virt. eigenvalues -- 5.87318 5.89335 5.92306 5.92513 5.95323 Alpha virt. eigenvalues -- 5.96757 5.98858 5.99819 6.07755 6.11146 Alpha virt. eigenvalues -- 6.14714 6.20434 6.28254 6.32898 6.34581 Alpha virt. eigenvalues -- 6.39772 6.41730 6.43932 6.49273 6.50459 Alpha virt. eigenvalues -- 6.50970 6.53729 6.53992 6.56342 6.58100 Alpha virt. eigenvalues -- 6.62968 6.65790 6.66341 6.66953 6.71699 Alpha virt. eigenvalues -- 6.72962 6.75301 6.79469 6.82225 6.84208 Alpha virt. eigenvalues -- 6.86959 6.89281 6.89825 6.92156 6.94139 Alpha virt. eigenvalues -- 6.95273 6.97733 6.98614 7.00053 7.02539 Alpha virt. eigenvalues -- 7.03537 7.06873 7.07684 7.13710 7.15703 Alpha virt. eigenvalues -- 7.22876 7.23441 7.26905 7.29843 7.41684 Alpha virt. eigenvalues -- 7.45808 7.53120 7.56737 7.63741 7.67686 Alpha virt. eigenvalues -- 7.71763 7.78571 8.05735 8.16904 8.28100 Alpha virt. eigenvalues -- 8.34136 14.53955 14.65837 15.29067 15.44265 Alpha virt. eigenvalues -- 16.31242 16.89497 17.58005 17.65794 19.74826 Beta occ. eigenvalues -- -19.32388 -19.32006 -19.31571 -19.29600 -10.35447 Beta occ. eigenvalues -- -10.34149 -10.29723 -10.29080 -10.28062 -1.22533 Beta occ. eigenvalues -- -1.21179 -1.03551 -1.02119 -0.87743 -0.85207 Beta occ. eigenvalues -- -0.76309 -0.72474 -0.65674 -0.63379 -0.59829 Beta occ. eigenvalues -- -0.57923 -0.55360 -0.54348 -0.53002 -0.52128 Beta occ. eigenvalues -- -0.51615 -0.48203 -0.47473 -0.45732 -0.45332 Beta occ. eigenvalues -- -0.44154 -0.43157 -0.40795 -0.38759 -0.37956 Beta occ. eigenvalues -- -0.35542 Beta virt. eigenvalues -- -0.00016 0.03122 0.03613 0.03793 0.04517 Beta virt. eigenvalues -- 0.05355 0.05551 0.05897 0.06231 0.07360 Beta virt. eigenvalues -- 0.07706 0.08037 0.08785 0.09616 0.10315 Beta virt. eigenvalues -- 0.10616 0.11572 0.11882 0.12133 0.12537 Beta virt. eigenvalues -- 0.13107 0.13531 0.14005 0.14348 0.14543 Beta virt. eigenvalues -- 0.15131 0.15563 0.16234 0.16660 0.17170 Beta virt. eigenvalues -- 0.17738 0.18272 0.18577 0.18877 0.20394 Beta virt. eigenvalues -- 0.20959 0.21447 0.21774 0.22268 0.22630 Beta virt. eigenvalues -- 0.23441 0.23564 0.24447 0.24990 0.25407 Beta virt. eigenvalues -- 0.25698 0.25973 0.26970 0.27102 0.27492 Beta virt. eigenvalues -- 0.28211 0.28527 0.29120 0.29866 0.30564 Beta virt. eigenvalues -- 0.31460 0.31890 0.32248 0.32747 0.32797 Beta virt. eigenvalues -- 0.33603 0.34041 0.34942 0.35553 0.36074 Beta virt. eigenvalues -- 0.36193 0.36816 0.36933 0.37137 0.37693 Beta virt. eigenvalues -- 0.38186 0.38784 0.39163 0.39681 0.40124 Beta virt. eigenvalues -- 0.40429 0.40795 0.41254 0.41557 0.42206 Beta virt. eigenvalues -- 0.42789 0.42950 0.43368 0.43946 0.44236 Beta virt. eigenvalues -- 0.45000 0.45436 0.45679 0.46422 0.47036 Beta virt. eigenvalues -- 0.47238 0.47510 0.48301 0.48603 0.49845 Beta virt. eigenvalues -- 0.49992 0.50502 0.51071 0.51598 0.51888 Beta virt. eigenvalues -- 0.52363 0.52584 0.53676 0.53926 0.54377 Beta virt. eigenvalues -- 0.55036 0.55441 0.55886 0.56480 0.56960 Beta virt. eigenvalues -- 0.57465 0.57865 0.58738 0.59965 0.60292 Beta virt. eigenvalues -- 0.61038 0.62164 0.62885 0.63223 0.63997 Beta virt. eigenvalues -- 0.64788 0.65831 0.66677 0.68076 0.68254 Beta virt. eigenvalues -- 0.68903 0.69277 0.71130 0.72529 0.72861 Beta virt. eigenvalues -- 0.73615 0.73972 0.74907 0.75142 0.75708 Beta virt. eigenvalues -- 0.76081 0.76579 0.76990 0.78590 0.78875 Beta virt. eigenvalues -- 0.79261 0.79592 0.80191 0.80791 0.81986 Beta virt. eigenvalues -- 0.82637 0.82747 0.83122 0.83801 0.84776 Beta virt. eigenvalues -- 0.85574 0.86379 0.86842 0.87265 0.88596 Beta virt. eigenvalues -- 0.89202 0.89451 0.89745 0.90673 0.91183 Beta virt. eigenvalues -- 0.91923 0.92165 0.92853 0.93914 0.94857 Beta virt. eigenvalues -- 0.95020 0.95460 0.95838 0.96559 0.97335 Beta virt. eigenvalues -- 0.98413 0.99229 0.99429 0.99999 1.00062 Beta virt. eigenvalues -- 1.00916 1.01316 1.01904 1.02697 1.03762 Beta virt. eigenvalues -- 1.04661 1.04734 1.05467 1.06579 1.07805 Beta virt. eigenvalues -- 1.08083 1.08768 1.08862 1.09903 1.09998 Beta virt. eigenvalues -- 1.10668 1.11162 1.11941 1.12622 1.12925 Beta virt. eigenvalues -- 1.13229 1.13913 1.14991 1.15627 1.16319 Beta virt. eigenvalues -- 1.17062 1.17472 1.17891 1.19052 1.19298 Beta virt. eigenvalues -- 1.21502 1.22311 1.23004 1.23337 1.23845 Beta virt. eigenvalues -- 1.24705 1.25199 1.25533 1.26213 1.27657 Beta virt. eigenvalues -- 1.27901 1.29058 1.29622 1.29960 1.30448 Beta virt. eigenvalues -- 1.32679 1.33425 1.34357 1.34764 1.35731 Beta virt. eigenvalues -- 1.36574 1.37477 1.38442 1.39312 1.39657 Beta virt. eigenvalues -- 1.40888 1.41016 1.42285 1.42767 1.43986 Beta virt. eigenvalues -- 1.45190 1.46713 1.46774 1.47592 1.47919 Beta virt. eigenvalues -- 1.48916 1.48960 1.50426 1.51022 1.51423 Beta virt. eigenvalues -- 1.52462 1.52985 1.53785 1.54666 1.55338 Beta virt. eigenvalues -- 1.55741 1.56852 1.57461 1.58473 1.58900 Beta virt. eigenvalues -- 1.59663 1.60302 1.61491 1.62404 1.62725 Beta virt. eigenvalues -- 1.62954 1.64232 1.64542 1.65360 1.66794 Beta virt. eigenvalues -- 1.67243 1.67646 1.68470 1.69415 1.69583 Beta virt. eigenvalues -- 1.70798 1.71466 1.72383 1.72796 1.73626 Beta virt. eigenvalues -- 1.74873 1.75012 1.76080 1.76686 1.77644 Beta virt. eigenvalues -- 1.79277 1.80294 1.80999 1.81489 1.82228 Beta virt. eigenvalues -- 1.83476 1.83892 1.84725 1.85506 1.86739 Beta virt. eigenvalues -- 1.87291 1.88024 1.89085 1.89752 1.90816 Beta virt. eigenvalues -- 1.92008 1.92884 1.94122 1.95904 1.96670 Beta virt. eigenvalues -- 1.97845 1.99313 2.00210 2.00706 2.02471 Beta virt. eigenvalues -- 2.03318 2.04347 2.05173 2.07131 2.08281 Beta virt. eigenvalues -- 2.09425 2.10096 2.11275 2.11317 2.13339 Beta virt. eigenvalues -- 2.14427 2.15003 2.15754 2.16066 2.17371 Beta virt. eigenvalues -- 2.17985 2.18226 2.20515 2.22182 2.24337 Beta virt. eigenvalues -- 2.25274 2.26587 2.27261 2.27925 2.29964 Beta virt. eigenvalues -- 2.31899 2.33051 2.33200 2.34568 2.34937 Beta virt. eigenvalues -- 2.37050 2.37674 2.38223 2.40842 2.41211 Beta virt. eigenvalues -- 2.42023 2.42509 2.44778 2.46652 2.47104 Beta virt. eigenvalues -- 2.47938 2.49423 2.51724 2.53629 2.54974 Beta virt. eigenvalues -- 2.56529 2.58544 2.58952 2.61369 2.63411 Beta virt. eigenvalues -- 2.65150 2.66549 2.67796 2.68761 2.71855 Beta virt. eigenvalues -- 2.73185 2.73708 2.75407 2.76581 2.81215 Beta virt. eigenvalues -- 2.81668 2.82035 2.84017 2.85117 2.86104 Beta virt. eigenvalues -- 2.88740 2.91449 2.92973 2.95611 2.97467 Beta virt. eigenvalues -- 2.99507 3.00362 3.02338 3.02723 3.06835 Beta virt. eigenvalues -- 3.09392 3.10737 3.12882 3.16284 3.17810 Beta virt. eigenvalues -- 3.19376 3.20364 3.21800 3.23591 3.25782 Beta virt. eigenvalues -- 3.27319 3.28044 3.28325 3.30249 3.31445 Beta virt. eigenvalues -- 3.32906 3.33682 3.36407 3.37386 3.38426 Beta virt. eigenvalues -- 3.39196 3.41707 3.43471 3.45175 3.45300 Beta virt. eigenvalues -- 3.46378 3.48364 3.48477 3.49742 3.50563 Beta virt. eigenvalues -- 3.51646 3.53345 3.54465 3.55408 3.56355 Beta virt. eigenvalues -- 3.58729 3.60336 3.60919 3.62052 3.63393 Beta virt. eigenvalues -- 3.64473 3.66298 3.67230 3.68158 3.69910 Beta virt. eigenvalues -- 3.72044 3.72837 3.73556 3.75369 3.76094 Beta virt. eigenvalues -- 3.77330 3.78222 3.81082 3.83746 3.84543 Beta virt. eigenvalues -- 3.85029 3.86354 3.87580 3.88135 3.89481 Beta virt. eigenvalues -- 3.91976 3.92528 3.93730 3.95970 3.96041 Beta virt. eigenvalues -- 3.98076 3.99105 4.00537 4.02128 4.02899 Beta virt. eigenvalues -- 4.03839 4.04227 4.05703 4.07180 4.08068 Beta virt. eigenvalues -- 4.08852 4.09785 4.11261 4.13263 4.14620 Beta virt. eigenvalues -- 4.17256 4.19353 4.21377 4.22149 4.22499 Beta virt. eigenvalues -- 4.23984 4.25725 4.26041 4.27934 4.29064 Beta virt. eigenvalues -- 4.30329 4.31924 4.32982 4.35222 4.36155 Beta virt. eigenvalues -- 4.37725 4.38894 4.39423 4.40660 4.43200 Beta virt. eigenvalues -- 4.45034 4.45652 4.46217 4.48239 4.49789 Beta virt. eigenvalues -- 4.50093 4.53100 4.55396 4.56236 4.57754 Beta virt. eigenvalues -- 4.59296 4.60559 4.61961 4.63487 4.64479 Beta virt. eigenvalues -- 4.64735 4.67112 4.67931 4.69197 4.70972 Beta virt. eigenvalues -- 4.72710 4.74959 4.77657 4.78420 4.80421 Beta virt. eigenvalues -- 4.81931 4.83936 4.86068 4.86516 4.88056 Beta virt. eigenvalues -- 4.91226 4.91707 4.94347 4.96258 4.98298 Beta virt. eigenvalues -- 4.99165 4.99997 5.02627 5.04794 5.06645 Beta virt. eigenvalues -- 5.07826 5.07924 5.11147 5.12472 5.14018 Beta virt. eigenvalues -- 5.14373 5.14997 5.15688 5.17477 5.19022 Beta virt. eigenvalues -- 5.20221 5.20616 5.22262 5.25645 5.27180 Beta virt. eigenvalues -- 5.28778 5.30362 5.31490 5.35997 5.40940 Beta virt. eigenvalues -- 5.41797 5.43631 5.46532 5.47530 5.50849 Beta virt. eigenvalues -- 5.52744 5.53591 5.56262 5.57125 5.60148 Beta virt. eigenvalues -- 5.63748 5.70823 5.74162 5.77356 5.83391 Beta virt. eigenvalues -- 5.86275 5.87524 5.89414 5.92395 5.92643 Beta virt. eigenvalues -- 5.95383 5.96955 5.99044 5.99992 6.07996 Beta virt. eigenvalues -- 6.11450 6.14954 6.20574 6.28296 6.33238 Beta virt. eigenvalues -- 6.34900 6.40104 6.42051 6.44154 6.49507 Beta virt. eigenvalues -- 6.50665 6.51288 6.53951 6.54627 6.56583 Beta virt. eigenvalues -- 6.58264 6.63241 6.65929 6.66463 6.67069 Beta virt. eigenvalues -- 6.71830 6.73162 6.75606 6.79632 6.82860 Beta virt. eigenvalues -- 6.84479 6.87032 6.89432 6.90155 6.92543 Beta virt. eigenvalues -- 6.94301 6.95733 6.98124 6.98813 7.00648 Beta virt. eigenvalues -- 7.03363 7.04131 7.06944 7.08394 7.14302 Beta virt. eigenvalues -- 7.15884 7.23248 7.23764 7.27677 7.30019 Beta virt. eigenvalues -- 7.42124 7.46060 7.53763 7.56871 7.64360 Beta virt. eigenvalues -- 7.67859 7.71998 7.78652 8.06443 8.16988 Beta virt. eigenvalues -- 8.28806 8.34201 14.54319 14.65955 15.29466 Beta virt. eigenvalues -- 15.44681 16.32336 16.89551 17.58078 17.65871 Beta virt. eigenvalues -- 19.75135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.047806 0.344436 0.385242 0.425033 -0.172498 -0.039135 2 H 0.344436 0.389112 -0.005624 -0.024132 0.043943 0.014584 3 H 0.385242 -0.005624 0.337189 0.006243 0.009849 0.005867 4 H 0.425033 -0.024132 0.006243 0.421427 -0.067097 -0.051056 5 C -0.172498 0.043943 0.009849 -0.067097 5.645857 0.405831 6 H -0.039135 0.014584 0.005867 -0.051056 0.405831 0.538276 7 C 0.043450 -0.076918 -0.003879 0.055535 -0.263585 -0.228734 8 H -0.004748 -0.001281 0.000449 -0.000005 0.012452 0.001768 9 C -0.053514 0.006399 -0.014029 -0.002125 -0.014934 0.014019 10 H 0.000183 0.001546 -0.000407 -0.001781 -0.011261 0.006526 11 H -0.005720 -0.001983 -0.001883 0.000782 0.014970 -0.000055 12 C -0.008619 0.000089 0.000170 -0.001002 -0.037047 0.000658 13 H 0.000188 0.000034 -0.000073 0.000190 0.005193 -0.000034 14 H 0.000154 0.000420 -0.000086 -0.000222 -0.005837 0.000372 15 H -0.000016 -0.000286 0.000239 -0.000018 0.003816 -0.000566 16 O 0.036313 0.008427 -0.011118 0.017727 -0.104779 -0.076082 17 O 0.000703 -0.001393 0.001805 0.001757 -0.115157 -0.012929 18 H -0.001903 0.000134 -0.000287 -0.000251 -0.013192 -0.002959 19 O 0.030872 0.003137 0.011014 -0.003315 0.011354 0.043056 20 O -0.014039 -0.000817 -0.001662 0.000283 0.066485 -0.004352 7 8 9 10 11 12 1 C 0.043450 -0.004748 -0.053514 0.000183 -0.005720 -0.008619 2 H -0.076918 -0.001281 0.006399 0.001546 -0.001983 0.000089 3 H -0.003879 0.000449 -0.014029 -0.000407 -0.001883 0.000170 4 H 0.055535 -0.000005 -0.002125 -0.001781 0.000782 -0.001002 5 C -0.263585 0.012452 -0.014934 -0.011261 0.014970 -0.037047 6 H -0.228734 0.001768 0.014019 0.006526 -0.000055 0.000658 7 C 7.125620 0.014787 -0.302680 -0.069895 -0.169442 0.015254 8 H 0.014787 0.713462 -0.000822 -0.000157 -0.000110 -0.000506 9 C -0.302680 -0.000822 5.712384 0.397905 0.496001 0.009436 10 H -0.069895 -0.000157 0.397905 0.412340 -0.019902 -0.005921 11 H -0.169442 -0.000110 0.496001 -0.019902 0.508084 -0.059137 12 C 0.015254 -0.000506 0.009436 -0.005921 -0.059137 5.920178 13 H -0.024460 -0.000177 0.010211 0.006606 -0.001914 0.366068 14 H 0.002086 -0.000177 -0.032384 -0.010624 -0.010677 0.479581 15 H -0.026716 0.001786 0.032099 0.004022 0.006185 0.277951 16 O 0.047564 0.026345 0.004674 -0.001448 -0.003233 0.017111 17 O 0.061746 0.108840 -0.012651 0.000232 0.001866 -0.012436 18 H 0.022103 -0.000321 -0.004539 0.001618 -0.001459 -0.000785 19 O -0.627259 -0.002160 0.053138 0.005109 0.015273 0.029507 20 O -0.178648 0.000862 -0.012549 0.003443 -0.002630 0.007933 13 14 15 16 17 18 1 C 0.000188 0.000154 -0.000016 0.036313 0.000703 -0.001903 2 H 0.000034 0.000420 -0.000286 0.008427 -0.001393 0.000134 3 H -0.000073 -0.000086 0.000239 -0.011118 0.001805 -0.000287 4 H 0.000190 -0.000222 -0.000018 0.017727 0.001757 -0.000251 5 C 0.005193 -0.005837 0.003816 -0.104779 -0.115157 -0.013192 6 H -0.000034 0.000372 -0.000566 -0.076082 -0.012929 -0.002959 7 C -0.024460 0.002086 -0.026716 0.047564 0.061746 0.022103 8 H -0.000177 -0.000177 0.001786 0.026345 0.108840 -0.000321 9 C 0.010211 -0.032384 0.032099 0.004674 -0.012651 -0.004539 10 H 0.006606 -0.010624 0.004022 -0.001448 0.000232 0.001618 11 H -0.001914 -0.010677 0.006185 -0.003233 0.001866 -0.001459 12 C 0.366068 0.479581 0.277951 0.017111 -0.012436 -0.000785 13 H 0.370590 -0.007323 0.005503 0.000048 -0.001127 0.005879 14 H -0.007323 0.400606 -0.014767 0.001045 0.000424 -0.001126 15 H 0.005503 -0.014767 0.357433 0.006023 -0.021249 0.000301 16 O 0.000048 0.001045 0.006023 8.651643 -0.152904 0.000826 17 O -0.001127 0.000424 -0.021249 -0.152904 8.428513 -0.000684 18 H 0.005879 -0.001126 0.000301 0.000826 -0.000684 0.540639 19 O 0.005590 0.000838 0.006444 0.007055 -0.007240 0.029724 20 O 0.004660 -0.000488 0.000170 0.000653 -0.002217 0.209910 19 20 1 C 0.030872 -0.014039 2 H 0.003137 -0.000817 3 H 0.011014 -0.001662 4 H -0.003315 0.000283 5 C 0.011354 0.066485 6 H 0.043056 -0.004352 7 C -0.627259 -0.178648 8 H -0.002160 0.000862 9 C 0.053138 -0.012549 10 H 0.005109 0.003443 11 H 0.015273 -0.002630 12 C 0.029507 0.007933 13 H 0.005590 0.004660 14 H 0.000838 -0.000488 15 H 0.006444 0.000170 16 O 0.007055 0.000653 17 O -0.007240 -0.002217 18 H 0.029724 0.209910 19 O 9.212093 -0.178368 20 O -0.178368 8.449965 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.045454 -0.010260 -0.004513 0.013698 -0.009411 -0.008548 2 H -0.010260 0.007023 0.002215 -0.003945 0.018118 0.000801 3 H -0.004513 0.002215 0.000369 -0.000930 0.005324 0.000365 4 H 0.013698 -0.003945 -0.000930 0.006524 -0.011352 0.000265 5 C -0.009411 0.018118 0.005324 -0.011352 -0.042264 0.016961 6 H -0.008548 0.000801 0.000365 0.000265 0.016961 0.007571 7 C 0.022300 -0.019134 0.000459 0.004040 -0.062645 -0.001460 8 H -0.000097 0.000008 0.000026 -0.000026 -0.000301 0.000022 9 C -0.002576 0.002202 0.001082 -0.000718 0.024803 0.001611 10 H 0.000232 -0.000018 -0.000107 0.000039 -0.000104 -0.000282 11 H -0.000223 0.000066 0.000346 -0.000084 0.004219 0.000302 12 C 0.000062 -0.000125 -0.000114 0.000076 -0.003812 -0.000318 13 H 0.000075 0.000017 0.000012 -0.000008 -0.000204 -0.000012 14 H -0.000212 -0.000019 -0.000037 0.000005 -0.000125 -0.000031 15 H 0.000461 -0.000006 -0.000036 0.000049 -0.001818 -0.000070 16 O -0.000389 -0.001507 -0.000475 -0.000337 -0.007284 -0.001478 17 O -0.000282 0.000056 0.000118 -0.000116 0.003757 -0.000871 18 H 0.000299 -0.000062 -0.000073 0.000059 0.000193 0.000358 19 O -0.005643 0.001086 -0.001138 -0.000349 -0.000359 -0.000033 20 O 0.002840 -0.000327 -0.001366 0.000338 -0.010167 -0.002120 7 8 9 10 11 12 1 C 0.022300 -0.000097 -0.002576 0.000232 -0.000223 0.000062 2 H -0.019134 0.000008 0.002202 -0.000018 0.000066 -0.000125 3 H 0.000459 0.000026 0.001082 -0.000107 0.000346 -0.000114 4 H 0.004040 -0.000026 -0.000718 0.000039 -0.000084 0.000076 5 C -0.062645 -0.000301 0.024803 -0.000104 0.004219 -0.003812 6 H -0.001460 0.000022 0.001611 -0.000282 0.000302 -0.000318 7 C 1.052901 0.000303 -0.064151 -0.026735 -0.017689 -0.002640 8 H 0.000303 -0.001115 0.000055 -0.000021 0.000045 0.000049 9 C -0.064151 0.000055 -0.059511 -0.008311 0.033477 -0.004224 10 H -0.026735 -0.000021 -0.008311 0.013004 -0.008551 0.006405 11 H -0.017689 0.000045 0.033477 -0.008551 0.049777 -0.011189 12 C -0.002640 0.000049 -0.004224 0.006405 -0.011189 0.060724 13 H -0.002310 -0.000005 -0.001150 0.001457 -0.003007 -0.000695 14 H -0.000681 -0.000004 0.000353 0.000817 -0.000903 0.002558 15 H -0.005050 -0.000020 -0.001659 0.001771 -0.002015 0.003183 16 O -0.002860 0.000416 0.001050 0.002134 -0.000560 0.001060 17 O -0.004476 0.001272 0.000986 -0.000863 0.000185 -0.000561 18 H -0.005238 0.000014 -0.000118 0.000253 -0.000385 0.000549 19 O 0.010390 0.000004 0.005997 0.003374 -0.002288 -0.000391 20 O -0.036194 0.000023 -0.010935 0.001496 -0.002857 0.005847 13 14 15 16 17 18 1 C 0.000075 -0.000212 0.000461 -0.000389 -0.000282 0.000299 2 H 0.000017 -0.000019 -0.000006 -0.001507 0.000056 -0.000062 3 H 0.000012 -0.000037 -0.000036 -0.000475 0.000118 -0.000073 4 H -0.000008 0.000005 0.000049 -0.000337 -0.000116 0.000059 5 C -0.000204 -0.000125 -0.001818 -0.007284 0.003757 0.000193 6 H -0.000012 -0.000031 -0.000070 -0.001478 -0.000871 0.000358 7 C -0.002310 -0.000681 -0.005050 -0.002860 -0.004476 -0.005238 8 H -0.000005 -0.000004 -0.000020 0.000416 0.001272 0.000014 9 C -0.001150 0.000353 -0.001659 0.001050 0.000986 -0.000118 10 H 0.001457 0.000817 0.001771 0.002134 -0.000863 0.000253 11 H -0.003007 -0.000903 -0.002015 -0.000560 0.000185 -0.000385 12 C -0.000695 0.002558 0.003183 0.001060 -0.000561 0.000549 13 H -0.000423 -0.000239 0.001093 0.000015 -0.000149 0.000202 14 H -0.000239 -0.004195 0.002683 -0.000007 0.000197 0.000094 15 H 0.001093 0.002683 -0.005513 0.000200 -0.000076 -0.000111 16 O 0.000015 -0.000007 0.000200 0.016555 0.000511 0.000043 17 O -0.000149 0.000197 -0.000076 0.000511 0.002631 0.000113 18 H 0.000202 0.000094 -0.000111 0.000043 0.000113 -0.014561 19 O 0.000655 0.000461 0.000021 -0.001188 -0.000105 -0.003314 20 O 0.001894 0.000485 0.001199 0.002227 -0.000278 0.018751 19 20 1 C -0.005643 0.002840 2 H 0.001086 -0.000327 3 H -0.001138 -0.001366 4 H -0.000349 0.000338 5 C -0.000359 -0.010167 6 H -0.000033 -0.002120 7 C 0.010390 -0.036194 8 H 0.000004 0.000023 9 C 0.005997 -0.010935 10 H 0.003374 0.001496 11 H -0.002288 -0.002857 12 C -0.000391 0.005847 13 H 0.000655 0.001894 14 H 0.000461 0.000485 15 H 0.000021 0.001199 16 O -0.001188 0.002227 17 O -0.000105 -0.000278 18 H -0.003314 0.018751 19 O 0.099659 -0.127995 20 O -0.127995 0.354443 Mulliken charges and spin densities: 1 2 1 C -1.014189 0.043266 2 H 0.300174 -0.003812 3 H 0.280982 0.001527 4 H 0.222028 0.007229 5 C 0.585636 -0.076471 6 H 0.384948 0.013034 7 C 0.584071 0.839131 8 H 0.129713 0.000647 9 C -0.286039 -0.081738 10 H 0.281867 -0.014011 11 H 0.234983 0.038665 12 C -0.998483 0.056444 13 H 0.254347 -0.002781 14 H 0.198183 0.001199 15 H 0.361648 -0.005714 16 O -0.475889 0.008125 17 O -0.265899 0.002049 18 H 0.216373 -0.002937 19 O -0.645864 -0.021158 20 O -0.348593 0.197306 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.211005 0.048210 5 C 0.970584 -0.063437 7 C 0.584071 0.839131 9 C 0.230811 -0.057085 12 C -0.184304 0.049148 16 O -0.475889 0.008125 17 O -0.136186 0.002696 19 O -0.645864 -0.021158 20 O -0.132220 0.194370 Electronic spatial extent (au): = 1310.2667 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3671 Y= -0.7716 Z= 0.2168 Tot= 0.8815 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.7786 YY= -61.1943 ZZ= -48.9896 XY= 3.4517 XZ= 0.8430 YZ= -1.4219 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5422 YY= -7.8734 ZZ= 4.3313 XY= 3.4517 XZ= 0.8430 YZ= -1.4219 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8034 YYY= -5.0699 ZZZ= 25.0024 XYY= 5.0712 XXY= 4.3610 XXZ= 15.1230 XZZ= 6.3769 YZZ= -6.7512 YYZ= -0.1149 XYZ= -6.3834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -745.1949 YYYY= -533.6575 ZZZZ= -336.5647 XXXY= -27.9418 XXXZ= -3.6370 YYYX= -5.0124 YYYZ= -11.3054 ZZZX= 22.0014 ZZZY= -20.7664 XXYY= -214.8455 XXZZ= -161.2839 YYZZ= -142.9287 XXYZ= 0.7076 YYXZ= 7.9437 ZZXY= -22.0496 N-N= 5.032500346361D+02 E-N=-2.173917029337D+03 KE= 4.947458445583D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.03855 43.33351 15.46247 14.45450 2 H(1) -0.00054 -2.42912 -0.86677 -0.81027 3 H(1) 0.00016 0.72125 0.25736 0.24058 4 H(1) 0.00360 16.08125 5.73819 5.36413 5 C(13) -0.02469 -27.75410 -9.90335 -9.25777 6 H(1) 0.00364 16.27104 5.80591 5.42743 7 C(13) 0.03348 37.64178 13.43152 12.55594 8 H(1) 0.00006 0.27962 0.09978 0.09327 9 C(13) -0.01884 -21.18122 -7.55799 -7.06530 10 H(1) 0.00043 1.91494 0.68330 0.63875 11 H(1) 0.01615 72.21015 25.76638 24.08671 12 C(13) 0.03805 42.77536 15.26331 14.26833 13 H(1) -0.00061 -2.74284 -0.97871 -0.91491 14 H(1) 0.00158 7.07046 2.52292 2.35845 15 H(1) -0.00062 -2.78259 -0.99290 -0.92817 16 O(17) 0.01678 -10.16948 -3.62872 -3.39217 17 O(17) 0.00309 -1.87327 -0.66843 -0.62485 18 H(1) -0.00161 -7.18447 -2.56360 -2.39648 19 O(17) 0.23198 -140.62389 -50.17810 -46.90708 20 O(17) 0.14810 -89.77836 -32.03515 -29.94684 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.026141 -0.022921 -0.003220 2 Atom 0.003813 -0.005729 0.001916 3 Atom 0.002681 0.001278 -0.003959 4 Atom 0.006978 -0.004812 -0.002166 5 Atom 0.015267 -0.006079 -0.009188 6 Atom 0.008215 -0.008049 -0.000166 7 Atom -0.414745 -0.147683 0.562429 8 Atom -0.000218 -0.001268 0.001486 9 Atom -0.007403 0.008259 -0.000856 10 Atom -0.008482 0.009938 -0.001456 11 Atom -0.001733 -0.005077 0.006809 12 Atom 0.024747 -0.006141 -0.018606 13 Atom 0.008876 -0.002997 -0.005879 14 Atom -0.000176 0.001925 -0.001749 15 Atom -0.003113 0.004041 -0.000928 16 Atom 0.026582 0.008190 -0.034772 17 Atom 0.008816 -0.006129 -0.002686 18 Atom 0.017556 -0.012932 -0.004624 19 Atom 0.124867 0.323349 -0.448216 20 Atom -0.398228 -0.299224 0.697452 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.010950 -0.034421 -0.008144 2 Atom -0.001962 -0.007092 0.003677 3 Atom 0.006256 -0.004545 -0.005902 4 Atom 0.000618 0.000862 -0.000427 5 Atom -0.014811 -0.001436 0.001745 6 Atom 0.004680 0.010522 0.003002 7 Atom 0.180257 -0.300495 -0.616876 8 Atom -0.002182 0.002942 -0.002357 9 Atom 0.010583 0.002508 -0.002020 10 Atom 0.000353 -0.001326 0.009263 11 Atom 0.004587 0.010122 0.006778 12 Atom 0.032555 -0.019688 -0.011342 13 Atom 0.003085 -0.002251 0.001136 14 Atom 0.005408 0.001224 0.003004 15 Atom 0.006595 -0.001712 -0.005593 16 Atom -0.042398 0.005121 -0.010949 17 Atom -0.008682 -0.003662 -0.003130 18 Atom 0.022849 -0.017502 0.004004 19 Atom 0.262017 0.218089 0.261618 20 Atom -0.060770 -0.178341 0.360696 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0265 -3.554 -1.268 -1.185 0.3660 0.5652 0.7393 1 C(13) Bbb -0.0249 -3.341 -1.192 -1.114 -0.4406 0.8050 -0.3973 Bcc 0.0514 6.895 2.460 2.300 0.8197 0.1804 -0.5437 Baa -0.0073 -3.907 -1.394 -1.303 -0.1333 0.8814 -0.4531 2 H(1) Bbb -0.0036 -1.930 -0.689 -0.644 0.6836 0.4128 0.6019 Bcc 0.0109 5.837 2.083 1.947 0.7176 -0.2295 -0.6576 Baa -0.0078 -4.175 -1.490 -1.393 0.0676 0.5097 0.8577 3 H(1) Bbb -0.0039 -2.078 -0.742 -0.693 0.7571 -0.5861 0.2886 Bcc 0.0117 6.253 2.231 2.086 0.6498 0.6298 -0.4255 Baa -0.0049 -2.629 -0.938 -0.877 -0.0635 0.9831 0.1720 4 H(1) Bbb -0.0022 -1.152 -0.411 -0.384 -0.0806 -0.1768 0.9809 Bcc 0.0071 3.781 1.349 1.261 0.9947 0.0484 0.0904 Baa -0.0138 -1.857 -0.663 -0.619 0.4372 0.8781 -0.1943 5 C(13) Bbb -0.0091 -1.227 -0.438 -0.409 0.1452 0.1444 0.9788 Bcc 0.0230 3.084 1.101 1.029 0.8876 -0.4562 -0.0644 Baa -0.0093 -4.968 -1.773 -1.657 -0.2200 0.9732 -0.0664 6 H(1) Bbb -0.0073 -3.891 -1.388 -1.298 -0.5464 -0.0666 0.8349 Bcc 0.0166 8.859 3.161 2.955 0.8081 0.2199 0.5464 Baa -0.5085 -68.232 -24.347 -22.760 -0.5819 0.7646 0.2772 7 C(13) Bbb -0.4971 -66.705 -23.802 -22.250 0.7772 0.4224 0.4664 Bcc 1.0056 134.937 48.149 45.010 -0.2395 -0.4868 0.8400 Baa -0.0030 -1.594 -0.569 -0.532 0.6032 0.7972 0.0234 8 H(1) Bbb -0.0023 -1.214 -0.433 -0.405 -0.5734 0.4132 0.7074 Bcc 0.0053 2.808 1.002 0.937 0.5543 -0.4402 0.7064 Baa -0.0135 -1.814 -0.647 -0.605 0.8638 -0.4421 -0.2416 9 C(13) Bbb -0.0001 -0.014 -0.005 -0.005 0.2372 -0.0661 0.9692 Bcc 0.0136 1.828 0.652 0.610 0.4445 0.8945 -0.0478 Baa -0.0092 -4.898 -1.748 -1.634 0.8865 -0.2149 0.4099 10 H(1) Bbb -0.0059 -3.169 -1.131 -1.057 -0.4626 -0.4391 0.7702 Bcc 0.0151 8.068 2.879 2.691 -0.0144 0.8724 0.4886 Baa -0.0085 -4.516 -1.611 -1.506 0.8553 -0.2147 -0.4715 11 H(1) Bbb -0.0081 -4.347 -1.551 -1.450 0.0008 0.9107 -0.4132 Bcc 0.0166 8.863 3.163 2.957 0.5181 0.3530 0.7791 Baa -0.0273 -3.661 -1.306 -1.221 -0.5871 0.6339 -0.5035 12 C(13) Bbb -0.0253 -3.394 -1.211 -1.132 -0.0622 0.5848 0.8088 Bcc 0.0526 7.055 2.518 2.353 0.8071 0.5062 -0.3039 Baa -0.0069 -3.704 -1.322 -1.235 0.2073 -0.4169 0.8850 13 H(1) Bbb -0.0029 -1.561 -0.557 -0.521 -0.1448 0.8816 0.4493 Bcc 0.0099 5.264 1.878 1.756 0.9675 0.2213 -0.1223 Baa -0.0050 -2.678 -0.956 -0.893 -0.6498 0.6652 -0.3678 14 H(1) Bbb -0.0024 -1.290 -0.460 -0.430 -0.4887 0.0050 0.8725 Bcc 0.0074 3.967 1.416 1.323 0.5822 0.7467 0.3218 Baa -0.0075 -3.987 -1.423 -1.330 0.7597 -0.5790 -0.2961 15 H(1) Bbb -0.0033 -1.752 -0.625 -0.584 0.4884 0.2075 0.8476 Bcc 0.0108 5.738 2.048 1.914 0.4293 0.7885 -0.4404 Baa -0.0383 2.769 0.988 0.923 0.1702 0.3706 0.9131 16 O(17) Bbb -0.0237 1.717 0.613 0.573 0.6158 0.6834 -0.3921 Bcc 0.0620 -4.486 -1.601 -1.496 0.7693 -0.6290 0.1119 Baa -0.0122 0.880 0.314 0.294 0.4085 0.8080 0.4247 17 O(17) Bbb -0.0009 0.066 0.023 0.022 -0.0572 -0.4417 0.8953 Bcc 0.0131 -0.946 -0.338 -0.316 0.9110 -0.3900 -0.1342 Baa -0.0311 -16.583 -5.917 -5.532 -0.5071 0.7370 -0.4470 18 H(1) Bbb -0.0037 -1.948 -0.695 -0.650 0.0815 0.5573 0.8263 Bcc 0.0347 18.531 6.612 6.181 0.8580 0.3825 -0.3427 Baa -0.5584 40.404 14.417 13.477 -0.2205 -0.2167 0.9510 19 O(17) Bbb -0.0545 3.943 1.407 1.315 0.8037 -0.5928 0.0513 Bcc 0.6129 -44.347 -15.824 -14.792 0.5527 0.7756 0.3048 Baa -0.4275 30.935 11.038 10.319 0.9600 0.2725 0.0648 20 O(17) Bbb -0.4154 30.056 10.725 10.025 -0.2365 0.9125 -0.3337 Bcc 0.8429 -60.991 -21.763 -20.344 -0.1501 0.3050 0.9405 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000977531 0.000154852 -0.001086051 2 1 0.000335505 0.001903055 -0.003124314 3 1 -0.000488905 -0.003673193 -0.001399926 4 1 0.004052276 -0.000088783 0.000955890 5 6 -0.002294806 -0.005522634 0.000543292 6 1 0.000795287 -0.001781551 0.002453734 7 6 0.002245725 0.003056531 -0.002181665 8 1 0.007899964 -0.000422728 0.009034181 9 6 0.000658406 0.000255153 -0.000830268 10 1 0.002119547 0.002632621 -0.001232732 11 1 -0.001795171 -0.001063188 -0.003726781 12 6 -0.000957730 0.000561072 0.000547078 13 1 -0.003157164 -0.002117195 0.000906162 14 1 -0.001972936 0.003115675 -0.002256143 15 1 0.000871427 0.001954408 0.003081849 16 8 0.012019625 0.002154633 -0.010475199 17 8 -0.016515068 0.006794217 0.005010447 18 1 -0.010383537 0.005260723 0.003386922 19 8 -0.004442370 -0.008284561 0.015273955 20 8 0.010032392 -0.004889108 -0.014880430 ------------------------------------------------------------------- Cartesian Forces: Max 0.016515068 RMS 0.005411918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017610286 RMS 0.003903579 Search for a local minimum. Step number 1 out of a maximum of 97 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 0.00288 0.00535 0.00688 Eigenvalues --- 0.00773 0.00964 0.01178 0.02551 0.04013 Eigenvalues --- 0.04873 0.05374 0.05434 0.05527 0.05563 Eigenvalues --- 0.05628 0.05709 0.07929 0.09513 0.12924 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17192 0.19889 Eigenvalues --- 0.21981 0.24975 0.24987 0.25000 0.25000 Eigenvalues --- 0.28183 0.28865 0.31769 0.32437 0.33549 Eigenvalues --- 0.34054 0.34079 0.34085 0.34174 0.34209 Eigenvalues --- 0.34244 0.34281 0.34307 0.37287 0.39744 Eigenvalues --- 0.52134 0.52395 0.583361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.48702238D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06707102 RMS(Int)= 0.00305547 Iteration 2 RMS(Cart)= 0.00304713 RMS(Int)= 0.00003355 Iteration 3 RMS(Cart)= 0.00000936 RMS(Int)= 0.00003311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003311 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06920 -0.00359 0.00000 -0.01038 -0.01038 2.05882 R2 2.06858 -0.00393 0.00000 -0.01136 -0.01136 2.05722 R3 2.07038 -0.00414 0.00000 -0.01200 -0.01200 2.05838 R4 2.90285 -0.00691 0.00000 -0.02366 -0.02366 2.87919 R5 2.07239 -0.00310 0.00000 -0.00900 -0.00900 2.06338 R6 2.84569 -0.00704 0.00000 -0.02193 -0.02193 2.82377 R7 2.71903 -0.00978 0.00000 -0.02439 -0.02439 2.69463 R8 2.83352 -0.00761 0.00000 -0.02320 -0.02320 2.81032 R9 2.52282 -0.00982 0.00000 -0.01674 -0.01674 2.50608 R10 1.84223 -0.01199 0.00000 -0.02274 -0.02274 1.81949 R11 2.06978 -0.00356 0.00000 -0.01029 -0.01029 2.05949 R12 2.08097 -0.00424 0.00000 -0.01250 -0.01250 2.06847 R13 2.91739 -0.00657 0.00000 -0.02303 -0.02303 2.89437 R14 2.07196 -0.00386 0.00000 -0.01122 -0.01122 2.06075 R15 2.07186 -0.00432 0.00000 -0.01254 -0.01254 2.05933 R16 2.06816 -0.00371 0.00000 -0.01071 -0.01071 2.05745 R17 2.75416 -0.01761 0.00000 -0.04679 -0.04679 2.70737 R18 1.84471 -0.01209 0.00000 -0.02303 -0.02303 1.82168 R19 2.83283 0.01133 0.00000 0.00000 0.00000 2.83283 A1 1.89756 0.00056 0.00000 0.00225 0.00223 1.89979 A2 1.89784 0.00066 0.00000 0.00409 0.00408 1.90192 A3 1.93731 -0.00097 0.00000 -0.00648 -0.00649 1.93081 A4 1.89797 0.00047 0.00000 0.00394 0.00394 1.90191 A5 1.90547 -0.00040 0.00000 -0.00248 -0.00249 1.90298 A6 1.92706 -0.00026 0.00000 -0.00104 -0.00104 1.92602 A7 1.91956 0.00038 0.00000 0.00604 0.00602 1.92557 A8 1.96798 -0.00076 0.00000 -0.00518 -0.00518 1.96280 A9 1.81368 0.00103 0.00000 0.00465 0.00461 1.81830 A10 1.89427 0.00015 0.00000 -0.00126 -0.00125 1.89302 A11 1.90877 0.00005 0.00000 0.00374 0.00370 1.91247 A12 1.95827 -0.00080 0.00000 -0.00734 -0.00733 1.95094 A13 2.17427 -0.00128 0.00000 -0.00468 -0.00482 2.16944 A14 2.05643 0.00141 0.00000 0.00598 0.00584 2.06227 A15 2.05148 -0.00011 0.00000 0.00002 -0.00013 2.05135 A16 1.89146 0.00055 0.00000 -0.00144 -0.00145 1.89001 A17 1.90912 0.00052 0.00000 0.00022 0.00024 1.90936 A18 1.97961 -0.00276 0.00000 -0.01413 -0.01414 1.96546 A19 1.87069 -0.00022 0.00000 0.00509 0.00505 1.87575 A20 1.91421 0.00089 0.00000 0.00398 0.00393 1.91814 A21 1.89572 0.00114 0.00000 0.00729 0.00727 1.90299 A22 1.93503 -0.00066 0.00000 -0.00470 -0.00471 1.93032 A23 1.92288 0.00002 0.00000 0.00134 0.00135 1.92423 A24 1.93498 -0.00057 0.00000 -0.00410 -0.00411 1.93087 A25 1.87741 0.00046 0.00000 0.00392 0.00393 1.88134 A26 1.89986 0.00039 0.00000 0.00006 0.00004 1.89990 A27 1.89218 0.00043 0.00000 0.00388 0.00389 1.89606 A28 1.88906 -0.00349 0.00000 -0.01375 -0.01375 1.87531 A29 1.75657 -0.00076 0.00000 -0.00468 -0.00468 1.75190 A30 1.95892 -0.00565 0.00000 -0.02229 -0.02229 1.93662 A31 1.74653 -0.00142 0.00000 -0.00871 -0.00871 1.73783 D1 3.12119 0.00034 0.00000 0.00417 0.00418 3.12536 D2 -1.04517 0.00028 0.00000 0.00332 0.00332 -1.04185 D3 1.07960 -0.00045 0.00000 -0.00545 -0.00546 1.07414 D4 -1.07049 0.00017 0.00000 0.00134 0.00135 -1.06914 D5 1.04634 0.00011 0.00000 0.00049 0.00050 1.04683 D6 -3.11208 -0.00062 0.00000 -0.00828 -0.00829 -3.12036 D7 1.01521 0.00033 0.00000 0.00400 0.00401 1.01922 D8 3.13204 0.00027 0.00000 0.00315 0.00315 3.13519 D9 -1.02638 -0.00045 0.00000 -0.00562 -0.00563 -1.03201 D10 1.41084 0.00012 0.00000 0.00002 0.00004 1.41089 D11 -1.68110 -0.00030 0.00000 -0.03243 -0.03244 -1.71354 D12 -2.74120 0.00021 0.00000 0.00337 0.00339 -2.73781 D13 0.45004 -0.00021 0.00000 -0.02908 -0.02910 0.42094 D14 -0.62994 -0.00014 0.00000 0.00254 0.00254 -0.62740 D15 2.56130 -0.00056 0.00000 -0.02992 -0.02994 2.53135 D16 3.08023 0.00080 0.00000 0.02116 0.02117 3.10140 D17 1.03115 -0.00020 0.00000 0.01002 0.01001 1.04115 D18 -1.07173 0.00009 0.00000 0.01382 0.01382 -1.05792 D19 -0.08793 -0.00003 0.00000 -0.01366 -0.01365 -0.10157 D20 -2.12198 -0.00036 0.00000 -0.01904 -0.01899 -2.14097 D21 2.04210 -0.00033 0.00000 -0.01899 -0.01895 2.02316 D22 3.00415 0.00042 0.00000 0.01886 0.01881 3.02295 D23 0.97010 0.00010 0.00000 0.01348 0.01346 0.98356 D24 -1.14901 0.00013 0.00000 0.01354 0.01351 -1.13550 D25 -1.05607 -0.00062 0.00000 -0.01240 -0.01234 -1.06841 D26 2.13162 -0.00097 0.00000 -0.04238 -0.04245 2.08917 D27 1.04278 -0.00010 0.00000 -0.00072 -0.00072 1.04206 D28 3.11903 0.00006 0.00000 0.00205 0.00204 3.12107 D29 -1.06954 0.00024 0.00000 0.00514 0.00512 -1.06442 D30 -3.12308 -0.00064 0.00000 -0.00933 -0.00934 -3.13242 D31 -1.04684 -0.00048 0.00000 -0.00656 -0.00657 -1.05341 D32 1.04778 -0.00030 0.00000 -0.00347 -0.00349 1.04428 D33 -1.08381 0.00025 0.00000 0.00316 0.00319 -1.08062 D34 0.99243 0.00041 0.00000 0.00593 0.00596 0.99839 D35 3.08704 0.00059 0.00000 0.00902 0.00904 3.09608 D36 -1.86490 0.00078 0.00000 0.08807 0.08807 -1.77683 D37 -1.61448 0.00096 0.00000 0.16576 0.16576 -1.44872 Item Value Threshold Converged? Maximum Force 0.017610 0.000450 NO RMS Force 0.003731 0.000300 NO Maximum Displacement 0.383620 0.001800 NO RMS Displacement 0.066675 0.001200 NO Predicted change in Energy=-1.833669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.081203 0.756461 1.158255 2 1 0 -1.981765 0.070099 1.998485 3 1 0 -1.838041 1.762632 1.495324 4 1 0 -3.112350 0.739980 0.807654 5 6 0 -1.132196 0.366913 0.031759 6 1 0 -1.247581 1.047877 -0.813943 7 6 0 0.299275 0.382705 0.460121 8 1 0 -1.345337 -1.206022 -2.179741 9 6 0 0.961787 -0.717379 1.210140 10 1 0 0.205602 -1.457863 1.470161 11 1 0 1.371939 -0.324028 2.145648 12 6 0 2.087627 -1.380398 0.410896 13 1 0 2.855801 -0.650794 0.152481 14 1 0 2.558945 -2.164757 1.002666 15 1 0 1.699087 -1.821791 -0.505401 16 8 0 -1.556935 -0.940734 -0.346338 17 8 0 -0.739296 -1.356518 -1.446865 18 1 0 1.831753 1.052859 -1.516180 19 8 0 1.027054 1.453170 0.171777 20 8 0 1.112138 1.660407 -1.310456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089481 0.000000 3 H 1.088634 1.771580 0.000000 4 H 1.089246 1.773426 1.772729 0.000000 5 C 1.523599 2.162841 2.142026 2.159213 0.000000 6 H 2.160882 3.066730 2.488420 2.490330 1.091896 7 C 2.508736 2.769013 2.746628 3.447841 1.494273 8 H 3.941453 4.414873 4.749923 3.979170 2.722184 9 C 3.381521 3.147398 3.751110 4.345628 2.636103 10 H 3.198436 2.719995 3.814276 4.034630 2.681141 11 H 3.750545 3.379989 3.883433 4.799082 3.349123 12 C 4.743822 4.602644 5.144462 5.629669 3.682947 13 H 5.231248 5.227759 5.446100 6.162980 4.117575 14 H 5.485316 5.157934 5.916129 6.374881 4.580015 15 H 4.868853 4.837083 5.418696 5.606845 3.618719 16 O 2.327902 2.588525 3.283129 2.564336 1.425939 17 O 3.612761 3.930573 4.426377 3.887100 2.304542 18 H 4.748860 5.278410 4.800034 5.471951 3.413448 19 O 3.334637 3.781897 3.171170 4.248252 2.421140 20 O 4.136312 4.801084 4.072642 4.814548 2.917482 6 7 8 9 10 6 H 0.000000 7 C 2.111506 0.000000 8 H 2.637237 3.492517 0.000000 9 C 3.477693 1.487157 4.129514 0.000000 10 H 3.688849 2.101582 3.973742 1.089837 0.000000 11 H 4.183682 2.119218 5.183676 1.094589 1.761308 12 C 4.303529 2.511803 4.304306 1.531633 2.161032 13 H 4.545020 2.774633 4.837055 2.170337 3.067767 14 H 5.301955 3.448191 5.127407 2.165378 2.501294 15 H 4.124688 2.784153 3.528612 2.169428 2.503156 16 O 2.066139 2.418136 1.864542 2.969255 2.583337 17 O 2.537727 2.782107 0.962830 3.218984 3.067922 18 H 3.158395 2.589085 3.954334 3.365027 4.226858 19 O 2.511946 1.326160 4.269565 2.407019 3.291610 20 O 2.487969 2.329852 3.874436 3.468411 4.275190 11 12 13 14 15 11 H 0.000000 12 C 2.153483 0.000000 13 H 2.506260 1.090501 0.000000 14 H 2.470562 1.089748 1.761540 0.000000 15 H 3.062415 1.088757 1.772577 1.769533 0.000000 16 O 3.894692 3.748271 4.450295 4.500945 3.376868 17 O 4.292960 3.382801 3.997584 4.187105 2.654910 18 H 3.939065 3.114456 2.595292 4.150476 3.050063 19 O 2.678348 3.034979 2.787714 4.015777 3.411095 20 O 3.993763 3.627827 3.243794 4.698475 3.621923 16 17 18 19 20 16 O 0.000000 17 O 1.432678 0.000000 18 H 4.101969 3.524230 0.000000 19 O 3.560368 3.692471 1.912326 0.000000 20 O 3.849598 3.542351 0.963993 1.499067 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.127058 0.720432 -1.107049 2 1 0 2.034969 0.036028 -1.949711 3 1 0 1.908844 1.730679 -1.448965 4 1 0 3.149560 0.686244 -0.733180 5 6 0 1.146235 0.346970 -0.002572 6 1 0 1.254049 1.025703 0.845918 7 6 0 -0.274678 0.387333 -0.463256 8 1 0 1.282258 -1.229793 2.212287 9 6 0 -0.938735 -0.701114 -1.228727 10 1 0 -0.189625 -1.454381 -1.471970 11 1 0 -1.320787 -0.300629 -2.173065 12 6 0 -2.093578 -1.344920 -0.455583 13 1 0 -2.854822 -0.602327 -0.214225 14 1 0 -2.564705 -2.120990 -1.058332 15 1 0 -1.733515 -1.793067 0.469031 16 8 0 1.539868 -0.967824 0.384303 17 8 0 0.690501 -1.369760 1.465778 18 1 0 -1.839876 1.083244 1.478192 19 8 0 -0.990392 1.470041 -0.190866 20 8 0 -1.105498 1.678428 1.289178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6781157 1.3098440 1.1528139 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 509.6281116986 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 = 509.6162439877 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.67D-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-14-b044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 -0.002043 0.012390 0.008896 Ang= -1.76 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 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) = -497.843726517 A.U. after 14 cycles NFock= 14 Conv=0.99D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7621 S= 0.5060 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7621, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000440593 0.001148601 -0.000040378 2 1 -0.000006271 -0.000012156 0.000057386 3 1 -0.000327130 -0.000023067 0.000257353 4 1 -0.000114864 0.000033612 0.000246209 5 6 -0.002912277 -0.002497027 0.002073390 6 1 -0.000084506 0.000471757 -0.000108617 7 6 0.002315048 0.004127631 0.000298322 8 1 0.001865492 -0.000765646 -0.001323633 9 6 -0.000618508 -0.000871087 0.000527651 10 1 0.000181756 -0.000164452 0.000308349 11 1 -0.000109489 -0.000122324 -0.000013433 12 6 0.000204994 -0.000350692 0.000124639 13 1 0.000287273 0.000049234 0.000120014 14 1 0.000335712 0.000007288 -0.000419103 15 1 0.000121643 -0.000139172 0.000109029 16 8 0.005211402 0.000338128 -0.003618931 17 8 -0.005938274 0.000202480 0.002133966 18 1 -0.000200697 0.000280919 -0.000705495 19 8 -0.002989036 -0.003361207 0.015002668 20 8 0.002337137 0.001647181 -0.015029387 ------------------------------------------------------------------- Cartesian Forces: Max 0.015029387 RMS 0.003193115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015946802 RMS 0.001974961 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.74D-03 DEPred=-1.83D-03 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D-01 6.8175D-01 Trust test= 9.51D-01 RLast= 2.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00241 0.00288 0.00539 0.00680 Eigenvalues --- 0.00774 0.00967 0.01189 0.02482 0.04106 Eigenvalues --- 0.04895 0.05388 0.05483 0.05568 0.05569 Eigenvalues --- 0.05704 0.05737 0.07915 0.09405 0.12835 Eigenvalues --- 0.15672 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16223 0.17195 0.19598 Eigenvalues --- 0.21938 0.24154 0.24997 0.24999 0.25638 Eigenvalues --- 0.28420 0.29387 0.31986 0.32759 0.33635 Eigenvalues --- 0.34033 0.34077 0.34128 0.34192 0.34228 Eigenvalues --- 0.34263 0.34297 0.35249 0.36208 0.40744 Eigenvalues --- 0.52102 0.52309 0.577251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.51212051D-04 EMin= 2.29999790D-03 Quartic linear search produced a step of -0.01655. Iteration 1 RMS(Cart)= 0.04389275 RMS(Int)= 0.00052892 Iteration 2 RMS(Cart)= 0.00074996 RMS(Int)= 0.00000915 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000915 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05882 0.00005 0.00017 -0.00157 -0.00140 2.05742 R2 2.05722 -0.00001 0.00019 -0.00192 -0.00174 2.05548 R3 2.05838 0.00003 0.00020 -0.00191 -0.00171 2.05667 R4 2.87919 0.00068 0.00039 -0.00161 -0.00121 2.87797 R5 2.06338 0.00039 0.00015 -0.00038 -0.00023 2.06315 R6 2.82377 0.00189 0.00036 0.00219 0.00255 2.82632 R7 2.69463 0.00061 0.00040 -0.00254 -0.00213 2.69250 R8 2.81032 0.00174 0.00038 0.00140 0.00179 2.81210 R9 2.50608 -0.00147 0.00028 -0.00524 -0.00496 2.50112 R10 1.81949 -0.00029 0.00038 -0.00431 -0.00393 1.81556 R11 2.05949 0.00006 0.00017 -0.00154 -0.00137 2.05813 R12 2.06847 -0.00010 0.00021 -0.00236 -0.00215 2.06633 R13 2.89437 0.00092 0.00038 -0.00062 -0.00024 2.89413 R14 2.06075 0.00021 0.00019 -0.00127 -0.00108 2.05967 R15 2.05933 -0.00009 0.00021 -0.00233 -0.00212 2.05720 R16 2.05745 -0.00008 0.00018 -0.00200 -0.00182 2.05563 R17 2.70737 -0.00278 0.00077 -0.01508 -0.01430 2.69307 R18 1.82168 -0.00018 0.00038 -0.00415 -0.00377 1.81791 R19 2.83283 0.01595 0.00000 0.00000 0.00000 2.83283 A1 1.89979 -0.00022 -0.00004 -0.00103 -0.00107 1.89873 A2 1.90192 -0.00016 -0.00007 -0.00093 -0.00100 1.90092 A3 1.93081 -0.00014 0.00011 -0.00228 -0.00217 1.92865 A4 1.90191 -0.00035 -0.00007 -0.00080 -0.00087 1.90104 A5 1.90298 0.00056 0.00004 0.00335 0.00339 1.90637 A6 1.92602 0.00030 0.00002 0.00165 0.00167 1.92769 A7 1.92557 -0.00002 -0.00010 -0.00381 -0.00393 1.92164 A8 1.96280 -0.00120 0.00009 -0.00509 -0.00505 1.95774 A9 1.81830 0.00084 -0.00008 0.00845 0.00838 1.82667 A10 1.89302 0.00018 0.00002 -0.00336 -0.00336 1.88966 A11 1.91247 -0.00062 -0.00006 -0.00370 -0.00374 1.90874 A12 1.95094 0.00082 0.00012 0.00774 0.00787 1.95880 A13 2.16944 -0.00052 0.00008 -0.00287 -0.00279 2.16665 A14 2.06227 0.00044 -0.00010 0.00267 0.00258 2.06484 A15 2.05135 0.00008 0.00000 0.00028 0.00028 2.05163 A16 1.89001 0.00018 0.00002 0.00388 0.00390 1.89392 A17 1.90936 -0.00008 0.00000 -0.00183 -0.00184 1.90753 A18 1.96546 0.00017 0.00023 -0.00104 -0.00081 1.96466 A19 1.87575 -0.00010 -0.00008 -0.00153 -0.00161 1.87413 A20 1.91814 0.00001 -0.00006 0.00236 0.00230 1.92044 A21 1.90299 -0.00018 -0.00012 -0.00187 -0.00199 1.90100 A22 1.93032 -0.00007 0.00008 -0.00135 -0.00127 1.92905 A23 1.92423 0.00069 -0.00002 0.00433 0.00430 1.92853 A24 1.93087 0.00008 0.00007 0.00012 0.00019 1.93106 A25 1.88134 -0.00039 -0.00007 -0.00228 -0.00234 1.87900 A26 1.89990 0.00002 0.00000 0.00036 0.00036 1.90026 A27 1.89606 -0.00037 -0.00006 -0.00129 -0.00135 1.89471 A28 1.87531 0.00576 0.00023 0.02027 0.02049 1.89580 A29 1.75190 0.00435 0.00008 0.02583 0.02591 1.77781 A30 1.93662 0.00151 0.00037 0.00222 0.00259 1.93921 A31 1.73783 0.00139 0.00014 0.00707 0.00722 1.74504 D1 3.12536 0.00010 -0.00007 0.00760 0.00752 3.13288 D2 -1.04185 -0.00051 -0.00005 -0.00288 -0.00293 -1.04478 D3 1.07414 0.00037 0.00009 0.00910 0.00919 1.08333 D4 -1.06914 0.00009 -0.00002 0.00705 0.00702 -1.06212 D5 1.04683 -0.00051 -0.00001 -0.00343 -0.00343 1.04340 D6 -3.12036 0.00036 0.00014 0.00855 0.00869 -3.11168 D7 1.01922 0.00019 -0.00007 0.00917 0.00909 1.02831 D8 3.13519 -0.00041 -0.00005 -0.00131 -0.00135 3.13384 D9 -1.03201 0.00046 0.00009 0.01067 0.01077 -1.02124 D10 1.41089 0.00020 0.00000 -0.03155 -0.03156 1.37933 D11 -1.71354 0.00020 0.00054 -0.03749 -0.03696 -1.75050 D12 -2.73781 -0.00049 -0.00006 -0.04207 -0.04212 -2.77993 D13 0.42094 -0.00049 0.00048 -0.04801 -0.04752 0.37342 D14 -0.62740 -0.00062 -0.00004 -0.04405 -0.04409 -0.67149 D15 2.53135 -0.00062 0.00050 -0.04999 -0.04949 2.48186 D16 3.10140 -0.00010 -0.00035 -0.02326 -0.02364 3.07776 D17 1.04115 -0.00023 -0.00017 -0.02160 -0.02177 1.01938 D18 -1.05792 -0.00057 -0.00023 -0.01991 -0.02010 -1.07802 D19 -0.10157 0.00005 0.00023 0.01322 0.01345 -0.08812 D20 -2.14097 0.00011 0.00031 0.01388 0.01419 -2.12678 D21 2.02316 0.00029 0.00031 0.01823 0.01854 2.04170 D22 3.02295 0.00006 -0.00031 0.01915 0.01883 3.04179 D23 0.98356 0.00012 -0.00022 0.01980 0.01958 1.00313 D24 -1.13550 0.00030 -0.00022 0.02415 0.02393 -1.11157 D25 -1.06841 -0.00089 0.00020 -0.03537 -0.03516 -1.10357 D26 2.08917 -0.00089 0.00070 -0.04087 -0.04017 2.04900 D27 1.04206 -0.00012 0.00001 -0.00256 -0.00255 1.03951 D28 3.12107 -0.00020 -0.00003 -0.00349 -0.00353 3.11754 D29 -1.06442 -0.00015 -0.00008 -0.00221 -0.00229 -1.06671 D30 -3.13242 0.00023 0.00015 0.00334 0.00350 -3.12892 D31 -1.05341 0.00015 0.00011 0.00241 0.00252 -1.05089 D32 1.04428 0.00020 0.00006 0.00370 0.00376 1.04804 D33 -1.08062 0.00001 -0.00005 0.00175 0.00170 -1.07892 D34 0.99839 -0.00007 -0.00010 0.00082 0.00072 0.99911 D35 3.09608 -0.00003 -0.00015 0.00211 0.00196 3.09804 D36 -1.77683 0.00010 -0.00146 0.03229 0.03083 -1.74600 D37 -1.44872 0.00005 -0.00274 0.04554 0.04280 -1.40592 Item Value Threshold Converged? Maximum Force 0.005759 0.000450 NO RMS Force 0.000994 0.000300 NO Maximum Displacement 0.175561 0.001800 NO RMS Displacement 0.043859 0.001200 NO Predicted change in Energy=-2.813660D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.077251 0.733827 1.174191 2 1 0 -1.964478 0.034151 2.000682 3 1 0 -1.838206 1.734505 1.527212 4 1 0 -3.111568 0.716599 0.835997 5 6 0 -1.138082 0.366985 0.032794 6 1 0 -1.262821 1.067169 -0.795551 7 6 0 0.297005 0.389188 0.453416 8 1 0 -1.386854 -1.138619 -2.233736 9 6 0 0.959990 -0.701428 1.218567 10 1 0 0.208737 -1.444143 1.483446 11 1 0 1.361479 -0.295927 2.151311 12 6 0 2.097332 -1.362267 0.434185 13 1 0 2.860394 -0.628119 0.175905 14 1 0 2.573492 -2.136811 1.032896 15 1 0 1.720160 -1.814502 -0.480429 16 8 0 -1.559415 -0.930633 -0.377996 17 8 0 -0.785218 -1.323955 -1.507976 18 1 0 1.846285 0.959956 -1.522045 19 8 0 1.026564 1.448088 0.140018 20 8 0 1.148757 1.598752 -1.346445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088738 0.000000 3 H 1.087715 1.769555 0.000000 4 H 1.088340 1.771452 1.770696 0.000000 5 C 1.522957 2.160160 2.143262 2.159170 0.000000 6 H 2.157381 3.062411 2.484277 2.490525 1.091774 7 C 2.505071 2.763039 2.742634 3.445568 1.495624 8 H 3.949261 4.431629 4.754292 3.979917 2.732378 9 C 3.359577 3.115332 3.722759 4.328365 2.636185 10 H 3.172527 2.678759 3.780965 4.014028 2.683002 11 H 3.720218 3.345688 3.840591 4.771102 3.342959 12 C 4.729520 4.571892 5.125736 5.622791 3.690438 13 H 5.218410 5.200750 5.429997 6.156974 4.122926 14 H 5.467169 5.122779 5.890206 6.364011 4.587482 15 H 4.863340 4.811443 5.411843 5.611154 3.632056 16 O 2.334066 2.598652 3.287933 2.568333 1.424810 17 O 3.619093 3.942814 4.435688 3.882007 2.314684 18 H 4.766021 5.271493 4.844933 5.495444 3.416956 19 O 3.348634 3.795737 3.195817 4.259531 2.421977 20 O 4.184355 4.831507 4.147081 4.867404 2.940949 6 7 8 9 10 6 H 0.000000 7 C 2.110127 0.000000 8 H 2.636145 3.519995 0.000000 9 C 3.482168 1.488102 4.197286 0.000000 10 H 3.696754 2.104722 4.056685 1.089113 0.000000 11 H 4.174803 2.117861 5.243292 1.093452 1.758767 12 C 4.324932 2.511800 4.394016 1.531506 2.162046 13 H 4.562744 2.771802 4.909796 2.168883 3.067057 14 H 5.322218 3.449473 5.229877 2.167531 2.504966 15 H 4.159508 2.784544 3.631038 2.168727 2.505667 16 O 2.062409 2.424761 1.875315 2.991479 2.618209 17 O 2.540301 2.820129 0.960751 3.296563 3.154520 18 H 3.194657 2.574586 3.919657 3.325157 4.182610 19 O 2.502333 1.323535 4.260323 2.405851 3.292209 20 O 2.530173 2.329813 3.835337 3.450470 4.260414 11 12 13 14 15 11 H 0.000000 12 C 2.151066 0.000000 13 H 2.501864 1.089929 0.000000 14 H 2.471576 1.088624 1.758664 0.000000 15 H 3.059539 1.087793 1.771557 1.766978 0.000000 16 O 3.915593 3.770642 4.464642 4.530607 3.398136 17 O 4.365265 3.475997 4.075553 4.289255 2.751983 18 H 3.912266 3.046733 2.536422 4.080015 2.966225 19 O 2.683106 3.021783 2.770353 4.005212 3.392717 20 O 3.983636 3.583025 3.194715 4.652480 3.567463 16 17 18 19 20 16 O 0.000000 17 O 1.425110 0.000000 18 H 4.059799 3.484431 0.000000 19 O 3.551610 3.699008 1.916421 0.000000 20 O 3.830127 3.508357 0.961999 1.499067 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.103251 0.734610 -1.148783 2 1 0 1.999302 0.041479 -1.981919 3 1 0 1.873193 1.738821 -1.497720 4 1 0 3.132639 0.710661 -0.796260 5 6 0 1.146681 0.363269 -0.023404 6 1 0 1.262571 1.056845 0.811757 7 6 0 -0.282255 0.394441 -0.463927 8 1 0 1.357566 -1.159915 2.235208 9 6 0 -0.938782 -0.687809 -1.246330 10 1 0 -0.186858 -1.431638 -1.506130 11 1 0 -1.325504 -0.273839 -2.181590 12 6 0 -2.089665 -1.349708 -0.482871 13 1 0 -2.853337 -0.614349 -0.229897 14 1 0 -2.560461 -2.117884 -1.093902 15 1 0 -1.727189 -1.810178 0.433575 16 8 0 1.557009 -0.939043 0.383656 17 8 0 0.765449 -1.337457 1.499737 18 1 0 -1.856838 0.957066 1.493785 19 8 0 -1.011904 1.453999 -0.152973 20 8 0 -1.154363 1.594265 1.332703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6855923 1.2793268 1.1628947 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 509.1444024950 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 = 509.1324848631 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.70D-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-14-b044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.004314 -0.004047 -0.008785 Ang= -1.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7620 S= 0.5060 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) = -497.843985044 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7624 S= 0.5062 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7624, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218708 -0.000539958 -0.000132801 2 1 -0.000157350 -0.000323479 0.000627898 3 1 0.000155084 0.000459957 0.000149982 4 1 -0.000618237 -0.000074916 -0.000066153 5 6 -0.000524724 -0.000166248 -0.000622246 6 1 0.000132856 0.000758742 -0.000371939 7 6 0.001288379 0.001927494 -0.000095620 8 1 -0.001311371 0.000722716 -0.001295120 9 6 -0.000487566 -0.000718795 0.000225426 10 1 -0.000254186 -0.000532006 0.000157881 11 1 0.000148353 0.000194832 0.000705220 12 6 -0.000214990 0.000198869 0.000075841 13 1 0.000538936 0.000334979 -0.000076876 14 1 0.000331895 -0.000470950 0.000194360 15 1 -0.000232249 -0.000472957 -0.000736651 16 8 0.000069803 -0.000900292 -0.000945192 17 8 0.001192075 -0.000280905 0.002852885 18 1 0.001411211 -0.001321539 -0.000553058 19 8 -0.001793322 -0.001733957 0.015817981 20 8 0.000106697 0.002938413 -0.015911820 ------------------------------------------------------------------- Cartesian Forces: Max 0.015911820 RMS 0.003025822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016613771 RMS 0.001859549 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.59D-04 DEPred=-2.81D-04 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 8.4853D-01 4.4684D-01 Trust test= 9.19D-01 RLast= 1.49D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00229 0.00235 0.00288 0.00468 0.00652 Eigenvalues --- 0.00772 0.00957 0.01315 0.02466 0.04129 Eigenvalues --- 0.04969 0.05387 0.05482 0.05549 0.05571 Eigenvalues --- 0.05713 0.05770 0.07882 0.09400 0.12819 Eigenvalues --- 0.15667 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16348 0.17321 0.20140 Eigenvalues --- 0.21788 0.23547 0.24999 0.25172 0.28344 Eigenvalues --- 0.28504 0.29505 0.31666 0.32314 0.33627 Eigenvalues --- 0.34038 0.34076 0.34124 0.34191 0.34226 Eigenvalues --- 0.34261 0.34309 0.35635 0.36270 0.40635 Eigenvalues --- 0.52264 0.56222 0.576041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.67857250D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94197 0.05803 Iteration 1 RMS(Cart)= 0.03610009 RMS(Int)= 0.00117741 Iteration 2 RMS(Cart)= 0.00119417 RMS(Int)= 0.00002235 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00002233 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002233 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05742 0.00067 0.00008 0.00106 0.00114 2.05856 R2 2.05548 0.00051 0.00010 0.00047 0.00057 2.05605 R3 2.05667 0.00061 0.00010 0.00075 0.00085 2.05751 R4 2.87797 0.00057 0.00007 0.00085 0.00092 2.87889 R5 2.06315 0.00075 0.00001 0.00178 0.00180 2.06495 R6 2.82632 0.00076 -0.00015 0.00274 0.00259 2.82891 R7 2.69250 0.00026 0.00012 -0.00074 -0.00062 2.69188 R8 2.81210 0.00128 -0.00010 0.00387 0.00376 2.81587 R9 2.50112 -0.00009 0.00029 -0.00241 -0.00213 2.49899 R10 1.81556 0.00194 0.00023 0.00146 0.00168 1.81724 R11 2.05813 0.00058 0.00008 0.00083 0.00091 2.05903 R12 2.06633 0.00073 0.00012 0.00093 0.00106 2.06738 R13 2.89413 0.00077 0.00001 0.00195 0.00197 2.89609 R14 2.05967 0.00062 0.00006 0.00104 0.00111 2.06077 R15 2.05720 0.00059 0.00012 0.00052 0.00065 2.05785 R16 2.05563 0.00090 0.00011 0.00151 0.00161 2.05724 R17 2.69307 -0.00142 0.00083 -0.01006 -0.00923 2.68384 R18 1.81791 0.00200 0.00022 0.00164 0.00186 1.81978 R19 2.83283 0.01661 0.00000 0.00000 0.00000 2.83283 A1 1.89873 -0.00011 0.00006 -0.00089 -0.00083 1.89790 A2 1.90092 -0.00024 0.00006 -0.00167 -0.00161 1.89931 A3 1.92865 0.00038 0.00013 0.00133 0.00145 1.93010 A4 1.90104 0.00001 0.00005 -0.00037 -0.00032 1.90073 A5 1.90637 -0.00014 -0.00020 0.00041 0.00022 1.90659 A6 1.92769 0.00010 -0.00010 0.00113 0.00103 1.92871 A7 1.92164 0.00009 0.00023 0.00130 0.00152 1.92316 A8 1.95774 0.00059 0.00029 -0.00031 -0.00002 1.95773 A9 1.82667 -0.00032 -0.00049 0.00115 0.00066 1.82733 A10 1.88966 -0.00032 0.00020 -0.00331 -0.00311 1.88655 A11 1.90874 0.00040 0.00022 0.00259 0.00280 1.91154 A12 1.95880 -0.00042 -0.00046 -0.00110 -0.00155 1.95725 A13 2.16665 -0.00136 0.00016 -0.00617 -0.00611 2.16054 A14 2.06484 0.00020 -0.00015 0.00193 0.00168 2.06652 A15 2.05163 0.00116 -0.00002 0.00451 0.00439 2.05602 A16 1.89392 0.00020 -0.00023 0.00205 0.00183 1.89574 A17 1.90753 0.00009 0.00011 0.00069 0.00080 1.90833 A18 1.96466 -0.00027 0.00005 -0.00167 -0.00163 1.96303 A19 1.87413 -0.00008 0.00009 -0.00117 -0.00108 1.87306 A20 1.92044 -0.00012 -0.00013 -0.00095 -0.00108 1.91935 A21 1.90100 0.00019 0.00012 0.00106 0.00118 1.90217 A22 1.92905 0.00008 0.00007 -0.00001 0.00006 1.92911 A23 1.92853 0.00016 -0.00025 0.00233 0.00208 1.93061 A24 1.93106 0.00010 -0.00001 0.00069 0.00068 1.93174 A25 1.87900 -0.00015 0.00014 -0.00191 -0.00177 1.87722 A26 1.90026 -0.00004 -0.00002 0.00042 0.00040 1.90066 A27 1.89471 -0.00016 0.00008 -0.00164 -0.00156 1.89315 A28 1.89580 -0.00103 -0.00119 0.00371 0.00252 1.89833 A29 1.77781 -0.00053 -0.00150 0.00678 0.00528 1.78309 A30 1.93921 0.00018 -0.00015 0.00117 0.00102 1.94024 A31 1.74504 0.00034 -0.00042 0.00456 0.00414 1.74919 D1 3.13288 0.00010 -0.00044 0.00616 0.00572 3.13861 D2 -1.04478 0.00015 0.00017 0.00265 0.00282 -1.04196 D3 1.08333 -0.00024 -0.00053 0.00187 0.00134 1.08467 D4 -1.06212 0.00011 -0.00041 0.00614 0.00573 -1.05639 D5 1.04340 0.00016 0.00020 0.00263 0.00283 1.04623 D6 -3.11168 -0.00022 -0.00050 0.00185 0.00135 -3.11033 D7 1.02831 0.00009 -0.00053 0.00664 0.00612 1.03443 D8 3.13384 0.00014 0.00008 0.00313 0.00321 3.13705 D9 -1.02124 -0.00025 -0.00062 0.00235 0.00173 -1.01951 D10 1.37933 -0.00013 0.00183 -0.01173 -0.00992 1.36941 D11 -1.75050 -0.00039 0.00214 -0.03970 -0.03753 -1.78803 D12 -2.77993 0.00014 0.00244 -0.01256 -0.01014 -2.79007 D13 0.37342 -0.00012 0.00276 -0.04053 -0.03775 0.33567 D14 -0.67149 0.00017 0.00256 -0.01224 -0.00970 -0.68119 D15 2.48186 -0.00009 0.00287 -0.04020 -0.03731 2.44455 D16 3.07776 0.00042 0.00137 0.03010 0.03148 3.10923 D17 1.01938 0.00029 0.00126 0.02673 0.02799 1.04737 D18 -1.07802 0.00069 0.00117 0.02984 0.03100 -1.04701 D19 -0.08812 -0.00004 -0.00078 -0.00671 -0.00749 -0.09561 D20 -2.12678 -0.00011 -0.00082 -0.00685 -0.00767 -2.13445 D21 2.04170 -0.00024 -0.00108 -0.00757 -0.00864 2.03306 D22 3.04179 0.00021 -0.00109 0.02105 0.01995 3.06174 D23 1.00313 0.00015 -0.00114 0.02091 0.01977 1.02291 D24 -1.11157 0.00002 -0.00139 0.02019 0.01880 -1.09278 D25 -1.10357 0.00007 0.00204 -0.00383 -0.00173 -1.10530 D26 2.04900 -0.00016 0.00233 -0.02987 -0.02760 2.02140 D27 1.03951 0.00008 0.00015 0.00756 0.00771 1.04722 D28 3.11754 0.00005 0.00020 0.00666 0.00687 3.12441 D29 -1.06671 0.00001 0.00013 0.00658 0.00671 -1.06000 D30 -3.12892 0.00006 -0.00020 0.00838 0.00818 -3.12075 D31 -1.05089 0.00003 -0.00015 0.00748 0.00734 -1.04356 D32 1.04804 -0.00001 -0.00022 0.00740 0.00718 1.05522 D33 -1.07892 0.00001 -0.00010 0.00704 0.00695 -1.07198 D34 0.99911 -0.00003 -0.00004 0.00614 0.00610 1.00521 D35 3.09804 -0.00006 -0.00011 0.00606 0.00595 3.10399 D36 -1.74600 0.00049 -0.00179 0.09931 0.09752 -1.64848 D37 -1.40592 0.00008 -0.00248 0.05655 0.05407 -1.35185 Item Value Threshold Converged? Maximum Force 0.002003 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.172913 0.001800 NO RMS Displacement 0.036389 0.001200 NO Predicted change in Energy=-9.287150D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.083854 0.722288 1.184037 2 1 0 -1.963097 0.018302 2.006524 3 1 0 -1.854147 1.723048 1.543886 4 1 0 -3.119551 0.696937 0.849143 5 6 0 -1.143504 0.372945 0.037484 6 1 0 -1.272103 1.080999 -0.784811 7 6 0 0.293405 0.402871 0.456281 8 1 0 -1.295352 -1.054198 -2.236465 9 6 0 0.956289 -0.689963 1.222229 10 1 0 0.204345 -1.430498 1.493156 11 1 0 1.364044 -0.284356 2.152864 12 6 0 2.086911 -1.357146 0.431494 13 1 0 2.855431 -0.627683 0.173651 14 1 0 2.560796 -2.137824 1.024640 15 1 0 1.703787 -1.804324 -0.484147 16 8 0 -1.553174 -0.924838 -0.383328 17 8 0 -0.753305 -1.320587 -1.488150 18 1 0 1.811328 0.878164 -1.541920 19 8 0 1.026466 1.449194 0.114817 20 8 0 1.151590 1.559488 -1.374942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089341 0.000000 3 H 1.088015 1.769763 0.000000 4 H 1.088790 1.771288 1.771106 0.000000 5 C 1.523444 2.162087 2.144071 2.160676 0.000000 6 H 2.159624 3.065673 2.484720 2.496072 1.092725 7 C 2.506595 2.764589 2.745493 3.448055 1.496995 8 H 3.934141 4.427086 4.724023 3.989380 2.688984 9 C 3.352370 3.104766 3.718149 4.321476 2.634867 10 H 3.156881 2.657136 3.766273 3.998626 2.681060 11 H 3.720210 3.344082 3.841520 4.771294 3.345844 12 C 4.720768 4.557975 5.124153 5.612569 3.685653 13 H 5.219180 5.195665 5.439082 6.157217 4.124473 14 H 5.456961 5.106719 5.887926 6.350827 4.582606 15 H 4.849003 4.792854 5.405013 5.594511 3.622108 16 O 2.334797 2.601719 3.288775 2.569567 1.424483 17 O 3.617220 3.933061 4.434953 3.890047 2.312545 18 H 4.756846 5.251390 4.865361 5.483027 3.388332 19 O 3.368341 3.816215 3.227254 4.277217 2.423440 20 O 4.209201 4.848798 4.192943 4.892156 2.944535 6 7 8 9 10 6 H 0.000000 7 C 2.109735 0.000000 8 H 2.582035 3.449359 0.000000 9 C 3.482851 1.490094 4.143081 0.000000 10 H 3.698195 2.108147 4.037420 1.089592 0.000000 11 H 4.176530 2.120600 5.189533 1.094012 1.758908 12 C 4.325150 2.512954 4.318505 1.532547 2.162536 13 H 4.568893 2.775950 4.818670 2.170285 3.068202 14 H 5.322223 3.452423 5.165165 2.170204 2.504532 15 H 4.155889 2.783037 3.553610 2.170778 2.509542 16 O 2.064842 2.424378 1.875452 2.988374 2.620258 17 O 2.555671 2.801200 0.961641 3.265969 3.133266 18 H 3.181494 2.553976 3.723959 3.290993 4.138115 19 O 2.495660 1.322409 4.145641 2.409830 3.296715 20 O 2.539979 2.329725 3.682539 3.441435 4.250091 11 12 13 14 15 11 H 0.000000 12 C 2.153260 0.000000 13 H 2.501878 1.090514 0.000000 14 H 2.477992 1.088966 1.758271 0.000000 15 H 3.062606 1.088647 1.772982 1.766954 0.000000 16 O 3.918245 3.755135 4.453574 4.514250 3.375123 17 O 4.337502 3.428294 4.032949 4.238544 2.698022 18 H 3.899095 2.994481 2.510161 4.030523 2.885513 19 O 2.696811 3.016682 2.768031 4.006076 3.376818 20 O 3.986266 3.555951 3.175679 4.627523 3.523304 16 17 18 19 20 16 O 0.000000 17 O 1.420225 0.000000 18 H 3.989113 3.378570 0.000000 19 O 3.541005 3.661799 1.920120 0.000000 20 O 3.804066 3.454891 0.962984 1.499067 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.144425 0.669339 -1.134031 2 1 0 2.041391 -0.048001 -1.947340 3 1 0 1.943534 1.666586 -1.519932 4 1 0 3.167181 0.634383 -0.762262 5 6 0 1.158914 0.356010 -0.015338 6 1 0 1.269856 1.077293 0.797983 7 6 0 -0.261735 0.400122 -0.485236 8 1 0 1.207950 -1.030431 2.288141 9 6 0 -0.914696 -0.696577 -1.254179 10 1 0 -0.165638 -1.453506 -1.484792 11 1 0 -1.282971 -0.302273 -2.205894 12 6 0 -2.082921 -1.331401 -0.491980 13 1 0 -2.848260 -0.585532 -0.274825 14 1 0 -2.548102 -2.115696 -1.087240 15 1 0 -1.739397 -1.767167 0.444638 16 8 0 1.532743 -0.939791 0.443252 17 8 0 0.688333 -1.302450 1.526067 18 1 0 -1.841116 0.936006 1.448977 19 8 0 -0.989512 1.463782 -0.189034 20 8 0 -1.165108 1.603880 1.293106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6966588 1.2829511 1.1753046 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 510.1117579164 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 = 510.0997036377 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.85D-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-14-b044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.009855 0.010330 0.006070 Ang= 1.78 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7624 S= 0.5062 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) = -497.844093767 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7626 S= 0.5063 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7626, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100882 -0.000466519 -0.000197097 2 1 -0.000004587 -0.000161627 0.000174615 3 1 0.000050265 0.000310977 0.000029102 4 1 -0.000307122 -0.000062994 -0.000096670 5 6 0.000424405 0.000501246 0.000445588 6 1 -0.000145554 0.000437418 -0.000139354 7 6 0.000578990 0.000732082 0.000125842 8 1 -0.000864538 0.000443295 -0.001084710 9 6 -0.000216744 -0.000425588 0.000093373 10 1 -0.000188175 -0.000158473 -0.000036246 11 1 0.000121059 0.000095509 0.000245426 12 6 0.000002588 0.000273952 -0.000095340 13 1 0.000242701 0.000190171 -0.000022760 14 1 0.000074619 -0.000248444 0.000251586 15 1 -0.000099338 -0.000192168 -0.000141338 16 8 -0.001292316 -0.000462306 0.000521889 17 8 0.001523321 -0.000718266 0.000361974 18 1 0.000926299 -0.000820366 -0.000161075 19 8 -0.001362624 -0.001407666 0.016874012 20 8 0.000435870 0.002139765 -0.017148817 ------------------------------------------------------------------- Cartesian Forces: Max 0.017148817 RMS 0.003160332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017414412 RMS 0.001892547 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.09D-04 DEPred=-9.29D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 8.4853D-01 4.5163D-01 Trust test= 1.17D+00 RLast= 1.51D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00262 0.00269 0.00326 0.00646 Eigenvalues --- 0.00769 0.00990 0.01397 0.02532 0.04143 Eigenvalues --- 0.04989 0.05391 0.05475 0.05538 0.05559 Eigenvalues --- 0.05710 0.05790 0.08046 0.09387 0.12868 Eigenvalues --- 0.15950 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16143 0.16527 0.17483 0.20293 Eigenvalues --- 0.22115 0.23327 0.25028 0.25147 0.28186 Eigenvalues --- 0.28557 0.30213 0.32146 0.33073 0.33606 Eigenvalues --- 0.34035 0.34092 0.34116 0.34189 0.34226 Eigenvalues --- 0.34266 0.34310 0.34790 0.36985 0.41204 Eigenvalues --- 0.52265 0.53677 0.574291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.56100773D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18158 -0.11656 -0.06502 Iteration 1 RMS(Cart)= 0.02974986 RMS(Int)= 0.00039019 Iteration 2 RMS(Cart)= 0.00041863 RMS(Int)= 0.00001268 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001268 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05856 0.00024 0.00012 0.00055 0.00066 2.05922 R2 2.05605 0.00031 -0.00001 0.00065 0.00064 2.05669 R3 2.05751 0.00032 0.00004 0.00072 0.00077 2.05828 R4 2.87889 -0.00006 0.00009 -0.00088 -0.00079 2.87810 R5 2.06495 0.00041 0.00031 0.00126 0.00157 2.06653 R6 2.82891 0.00049 0.00064 0.00140 0.00204 2.83095 R7 2.69188 0.00091 -0.00025 0.00154 0.00129 2.69318 R8 2.81587 0.00047 0.00080 0.00140 0.00220 2.81806 R9 2.49899 0.00004 -0.00071 -0.00089 -0.00160 2.49739 R10 1.81724 0.00145 0.00005 0.00244 0.00249 1.81972 R11 2.05903 0.00023 0.00008 0.00050 0.00057 2.05960 R12 2.06738 0.00029 0.00005 0.00064 0.00069 2.06808 R13 2.89609 0.00016 0.00034 0.00013 0.00047 2.89657 R14 2.06077 0.00030 0.00013 0.00074 0.00087 2.06165 R15 2.05785 0.00035 -0.00002 0.00075 0.00073 2.05857 R16 2.05724 0.00023 0.00017 0.00059 0.00077 2.05801 R17 2.68384 0.00101 -0.00261 -0.00032 -0.00293 2.68091 R18 1.81978 0.00124 0.00009 0.00204 0.00213 1.82191 R19 2.83283 0.01741 0.00000 0.00000 0.00000 2.83283 A1 1.89790 0.00004 -0.00022 0.00052 0.00030 1.89819 A2 1.89931 -0.00002 -0.00036 -0.00047 -0.00082 1.89849 A3 1.93010 0.00004 0.00012 0.00030 0.00042 1.93053 A4 1.90073 0.00002 -0.00011 0.00009 -0.00002 1.90070 A5 1.90659 -0.00005 0.00026 -0.00026 0.00000 1.90659 A6 1.92871 -0.00002 0.00030 -0.00017 0.00012 1.92884 A7 1.92316 0.00000 0.00002 -0.00029 -0.00027 1.92289 A8 1.95773 0.00024 -0.00033 0.00096 0.00063 1.95835 A9 1.82733 -0.00050 0.00066 -0.00279 -0.00213 1.82520 A10 1.88655 -0.00011 -0.00078 -0.00022 -0.00101 1.88554 A11 1.91154 0.00009 0.00027 0.00073 0.00100 1.91254 A12 1.95725 0.00027 0.00023 0.00157 0.00180 1.95905 A13 2.16054 -0.00042 -0.00129 -0.00304 -0.00439 2.15615 A14 2.06652 -0.00011 0.00047 -0.00001 0.00041 2.06693 A15 2.05602 0.00053 0.00082 0.00291 0.00367 2.05970 A16 1.89574 -0.00012 0.00059 -0.00009 0.00050 1.89624 A17 1.90833 -0.00006 0.00003 -0.00038 -0.00036 1.90797 A18 1.96303 0.00027 -0.00035 0.00057 0.00022 1.96325 A19 1.87306 0.00006 -0.00030 0.00029 -0.00001 1.87305 A20 1.91935 -0.00001 -0.00005 0.00049 0.00044 1.91979 A21 1.90217 -0.00015 0.00008 -0.00089 -0.00080 1.90137 A22 1.92911 0.00005 -0.00007 0.00046 0.00039 1.92950 A23 1.93061 -0.00017 0.00066 -0.00113 -0.00047 1.93014 A24 1.93174 0.00003 0.00014 0.00029 0.00043 1.93217 A25 1.87722 0.00004 -0.00047 -0.00014 -0.00061 1.87661 A26 1.90066 0.00004 0.00010 0.00117 0.00126 1.90192 A27 1.89315 0.00001 -0.00037 -0.00065 -0.00102 1.89212 A28 1.89833 -0.00013 0.00179 -0.00027 0.00152 1.89985 A29 1.78309 -0.00014 0.00264 0.00022 0.00286 1.78595 A30 1.94024 -0.00005 0.00035 -0.00075 -0.00039 1.93984 A31 1.74919 -0.00008 0.00122 -0.00006 0.00116 1.75035 D1 3.13861 -0.00006 0.00153 0.00743 0.00895 -3.13562 D2 -1.04196 -0.00004 0.00032 0.00759 0.00791 -1.03405 D3 1.08467 0.00011 0.00084 0.00825 0.00909 1.09376 D4 -1.05639 -0.00002 0.00150 0.00808 0.00958 -1.04681 D5 1.04623 0.00000 0.00029 0.00825 0.00854 1.05476 D6 -3.11033 0.00015 0.00081 0.00891 0.00972 -3.10061 D7 1.03443 -0.00004 0.00170 0.00793 0.00963 1.04406 D8 3.13705 -0.00002 0.00049 0.00809 0.00858 -3.13756 D9 -1.01951 0.00013 0.00101 0.00875 0.00976 -1.00975 D10 1.36941 -0.00027 -0.00385 -0.02641 -0.03028 1.33913 D11 -1.78803 -0.00030 -0.00922 -0.03672 -0.04592 -1.83395 D12 -2.79007 -0.00019 -0.00458 -0.02631 -0.03090 -2.82097 D13 0.33567 -0.00023 -0.00994 -0.03662 -0.04655 0.28913 D14 -0.68119 0.00002 -0.00463 -0.02456 -0.02921 -0.71040 D15 2.44455 -0.00002 -0.00999 -0.03487 -0.04485 2.39970 D16 3.10923 -0.00008 0.00418 0.00839 0.01257 3.12181 D17 1.04737 0.00015 0.00367 0.00989 0.01355 1.06092 D18 -1.04701 0.00005 0.00432 0.00866 0.01298 -1.03403 D19 -0.09561 0.00003 -0.00048 0.00709 0.00660 -0.08901 D20 -2.13445 0.00005 -0.00047 0.00700 0.00653 -2.12791 D21 2.03306 0.00011 -0.00036 0.00802 0.00765 2.04071 D22 3.06174 0.00007 0.00485 0.01737 0.02222 3.08396 D23 1.02291 0.00009 0.00486 0.01728 0.02214 1.04505 D24 -1.09278 0.00015 0.00497 0.01830 0.02327 -1.06951 D25 -1.10530 0.00007 -0.00260 0.00311 0.00055 -1.10475 D26 2.02140 0.00003 -0.00762 -0.00663 -0.01429 2.00711 D27 1.04722 0.00003 0.00123 -0.00124 0.00000 1.04721 D28 3.12441 0.00000 0.00102 -0.00183 -0.00082 3.12359 D29 -1.06000 -0.00007 0.00107 -0.00320 -0.00213 -1.06213 D30 -3.12075 0.00005 0.00171 -0.00062 0.00109 -3.11965 D31 -1.04356 0.00002 0.00150 -0.00122 0.00028 -1.04328 D32 1.05522 -0.00005 0.00155 -0.00259 -0.00104 1.05419 D33 -1.07198 0.00003 0.00137 -0.00051 0.00086 -1.07112 D34 1.00521 0.00000 0.00115 -0.00111 0.00005 1.00526 D35 3.10399 -0.00007 0.00121 -0.00247 -0.00127 3.10272 D36 -1.64848 0.00003 0.01971 0.02765 0.04736 -1.60112 D37 -1.35185 -0.00018 0.01260 -0.05344 -0.04084 -1.39269 Item Value Threshold Converged? Maximum Force 0.001454 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.132601 0.001800 NO RMS Displacement 0.029680 0.001200 NO Predicted change in Energy=-3.760499D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.083667 0.703213 1.197006 2 1 0 -1.948501 -0.008642 2.010899 3 1 0 -1.863869 1.703078 1.566423 4 1 0 -3.121897 0.668345 0.869575 5 6 0 -1.147943 0.378713 0.039972 6 1 0 -1.285156 1.100631 -0.769890 7 6 0 0.292396 0.410628 0.450612 8 1 0 -1.268378 -0.984028 -2.252579 9 6 0 0.952010 -0.678150 1.227345 10 1 0 0.197975 -1.414856 1.504051 11 1 0 1.359789 -0.265106 2.155126 12 6 0 2.083030 -1.354403 0.444439 13 1 0 2.854215 -0.628753 0.181889 14 1 0 2.554357 -2.130766 1.045934 15 1 0 1.700789 -1.810497 -0.467650 16 8 0 -1.555321 -0.914549 -0.398909 17 8 0 -0.751592 -1.298163 -1.503221 18 1 0 1.830087 0.845259 -1.565626 19 8 0 1.030394 1.441300 0.076983 20 8 0 1.147586 1.509561 -1.415937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089692 0.000000 3 H 1.088352 1.770510 0.000000 4 H 1.089195 1.771380 1.771695 0.000000 5 C 1.523027 2.162288 2.143956 2.160700 0.000000 6 H 2.159685 3.066480 2.481171 2.499666 1.093558 7 C 2.507666 2.762590 2.750444 3.449543 1.498072 8 H 3.925699 4.426193 4.707433 3.989200 2.669711 9 C 3.335329 3.078175 3.703295 4.305550 2.633745 10 H 3.128320 2.615662 3.738529 3.970369 2.678042 11 H 3.703111 3.321348 3.822602 4.754942 3.343217 12 C 4.707601 4.529692 5.117133 5.600313 3.688695 13 H 5.214143 5.176475 5.441938 6.153803 4.129455 14 H 5.437420 5.070532 5.872818 6.331349 4.584372 15 H 4.838588 4.765208 5.402727 5.584902 3.628443 16 O 2.333078 2.604311 3.287812 2.562961 1.425167 17 O 3.615405 3.929948 4.434785 3.887886 2.313104 18 H 4.792681 5.272419 4.918424 5.521200 3.415299 19 O 3.390664 3.836167 3.265535 4.297346 2.423966 20 O 4.233045 4.861471 4.242733 4.915251 2.944137 6 7 8 9 10 6 H 0.000000 7 C 2.110545 0.000000 8 H 2.558213 3.418818 0.000000 9 C 3.486821 1.491255 4.139269 0.000000 10 H 3.701102 2.109749 4.055622 1.089894 0.000000 11 H 4.173331 2.121630 5.181889 1.094380 1.759442 12 C 4.341251 2.514307 4.317756 1.532797 2.163299 13 H 4.585962 2.777668 4.800898 2.171130 3.069476 14 H 5.336760 3.453919 5.177692 2.170373 2.504982 15 H 4.181135 2.785709 3.561597 2.171610 2.510496 16 O 2.066777 2.427311 1.877034 2.997882 2.635453 17 O 2.564503 2.797738 0.962956 3.277600 3.155785 18 H 3.225392 2.572666 3.663151 3.300376 4.146665 19 O 2.488980 1.321561 4.073503 2.412789 3.299557 20 O 2.550066 2.328735 3.571391 3.436753 4.240319 11 12 13 14 15 11 H 0.000000 12 C 2.153159 0.000000 13 H 2.501843 1.090976 0.000000 14 H 2.477496 1.089351 1.758560 0.000000 15 H 3.063245 1.089053 1.774489 1.766943 0.000000 16 O 3.929725 3.760626 4.456795 4.522854 3.377825 17 O 4.348406 3.439713 4.036032 4.256844 2.710917 18 H 3.911277 2.990461 2.505066 4.025114 2.876684 19 O 2.709060 3.009821 2.760878 4.002623 3.364557 20 O 3.993365 3.540952 3.168282 4.614303 3.496865 16 17 18 19 20 16 O 0.000000 17 O 1.418676 0.000000 18 H 3.989880 3.356072 0.000000 19 O 3.530216 3.630038 1.921702 0.000000 20 O 3.770459 3.390842 0.964111 1.499067 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.156679 0.556603 -1.180678 2 1 0 2.041579 -0.223732 -1.932514 3 1 0 1.974625 1.522491 -1.648039 4 1 0 3.178777 0.533439 -0.805012 5 6 0 1.165003 0.354924 -0.042471 6 1 0 1.282538 1.144877 0.704542 7 6 0 -0.255198 0.374632 -0.518768 8 1 0 1.156791 -0.795939 2.366430 9 6 0 -0.903846 -0.768458 -1.223357 10 1 0 -0.154562 -1.540329 -1.398448 11 1 0 -1.262120 -0.434281 -2.201944 12 6 0 -2.081965 -1.350932 -0.434545 13 1 0 -2.848005 -0.591054 -0.273315 14 1 0 -2.543410 -2.170331 -0.984399 15 1 0 -1.749446 -1.728952 0.531152 16 8 0 1.525103 -0.900082 0.528835 17 8 0 0.666279 -1.167718 1.625847 18 1 0 -1.868990 1.017379 1.378905 19 8 0 -0.986336 1.447730 -0.272960 20 8 0 -1.166523 1.653297 1.200973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7035244 1.2733902 1.1890952 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 510.4090089870 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 = 510.3969055126 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.94D-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-14-b044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999431 0.033529 0.003463 0.001575 Ang= 3.87 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7626 S= 0.5063 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) = -497.844131717 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7627 S= 0.5063 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7627, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043515 -0.000210998 0.000046966 2 1 -0.000021522 0.000018689 -0.000002416 3 1 -0.000064817 0.000112536 0.000045896 4 1 -0.000020497 -0.000029326 -0.000061639 5 6 0.000686827 0.000724619 0.000561455 6 1 -0.000101704 -0.000012925 0.000047169 7 6 -0.000332287 -0.000332460 -0.000105968 8 1 -0.000208655 0.000117801 -0.000217273 9 6 0.000047236 0.000056190 -0.000053193 10 1 -0.000072146 0.000006455 -0.000104640 11 1 -0.000004324 -0.000015797 0.000130008 12 6 0.000032846 0.000088750 -0.000059150 13 1 -0.000056878 -0.000018348 -0.000029983 14 1 -0.000037587 -0.000052747 0.000153139 15 1 0.000011511 0.000058451 0.000016111 16 8 -0.001290068 -0.000076189 0.000853810 17 8 0.001179737 -0.000744918 -0.000957767 18 1 -0.000030993 -0.000145962 0.000289331 19 8 -0.000884355 -0.000789797 0.017330481 20 8 0.001211190 0.001245976 -0.017882336 ------------------------------------------------------------------- Cartesian Forces: Max 0.017882336 RMS 0.003244849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017662292 RMS 0.001908765 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.79D-05 DEPred=-3.76D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 8.4853D-01 3.8141D-01 Trust test= 1.01D+00 RLast= 1.27D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00164 0.00231 0.00296 0.00397 0.00649 Eigenvalues --- 0.00777 0.01011 0.01413 0.02675 0.04174 Eigenvalues --- 0.05007 0.05397 0.05472 0.05542 0.05558 Eigenvalues --- 0.05708 0.05790 0.08028 0.09394 0.12870 Eigenvalues --- 0.15938 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16064 0.16298 0.16869 0.17434 0.20138 Eigenvalues --- 0.22012 0.22953 0.25036 0.25287 0.27927 Eigenvalues --- 0.28524 0.30018 0.32181 0.33334 0.33674 Eigenvalues --- 0.34049 0.34085 0.34140 0.34199 0.34232 Eigenvalues --- 0.34270 0.34329 0.36118 0.38738 0.41603 Eigenvalues --- 0.52214 0.53983 0.579861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.97779083D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95438 0.19529 -0.15190 0.00223 Iteration 1 RMS(Cart)= 0.02020208 RMS(Int)= 0.00037020 Iteration 2 RMS(Cart)= 0.00036257 RMS(Int)= 0.00000798 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000798 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05922 -0.00002 0.00014 0.00022 0.00037 2.05959 R2 2.05669 0.00011 0.00006 0.00056 0.00062 2.05731 R3 2.05828 0.00004 0.00010 0.00044 0.00054 2.05882 R4 2.87810 0.00009 0.00018 0.00009 0.00027 2.87837 R5 2.06653 -0.00003 0.00020 0.00052 0.00072 2.06724 R6 2.83095 -0.00020 0.00029 0.00043 0.00072 2.83167 R7 2.69318 0.00083 -0.00015 0.00253 0.00239 2.69556 R8 2.81806 -0.00010 0.00046 0.00063 0.00109 2.81916 R9 2.49739 0.00048 -0.00023 0.00030 0.00006 2.49745 R10 1.81972 0.00032 0.00015 0.00157 0.00172 1.82144 R11 2.05960 0.00002 0.00011 0.00029 0.00040 2.06001 R12 2.06808 0.00010 0.00013 0.00054 0.00067 2.06875 R13 2.89657 -0.00011 0.00027 -0.00004 0.00024 2.89680 R14 2.06165 -0.00005 0.00013 0.00026 0.00039 2.06204 R15 2.05857 0.00011 0.00007 0.00060 0.00067 2.05924 R16 2.05801 -0.00004 0.00021 0.00016 0.00037 2.05838 R17 2.68091 0.00163 -0.00122 0.00348 0.00227 2.68318 R18 1.82191 0.00003 0.00019 0.00097 0.00116 1.82306 R19 2.83283 0.01766 0.00000 0.00000 0.00000 2.83283 A1 1.89819 -0.00003 -0.00014 0.00033 0.00019 1.89839 A2 1.89849 0.00002 -0.00020 -0.00038 -0.00058 1.89791 A3 1.93053 0.00004 0.00020 0.00031 0.00052 1.93104 A4 1.90070 -0.00002 -0.00004 -0.00026 -0.00030 1.90040 A5 1.90659 0.00011 0.00002 0.00076 0.00079 1.90738 A6 1.92884 -0.00012 0.00014 -0.00077 -0.00062 1.92821 A7 1.92289 -0.00004 0.00025 -0.00065 -0.00040 1.92249 A8 1.95835 0.00030 -0.00002 0.00154 0.00153 1.95988 A9 1.82520 -0.00028 0.00018 -0.00217 -0.00199 1.82321 A10 1.88554 -0.00007 -0.00041 0.00016 -0.00025 1.88530 A11 1.91254 0.00005 0.00038 -0.00035 0.00003 1.91257 A12 1.95905 0.00003 -0.00033 0.00136 0.00103 1.96008 A13 2.15615 -0.00030 -0.00071 -0.00217 -0.00291 2.15324 A14 2.06693 0.00020 0.00023 0.00066 0.00085 2.06778 A15 2.05970 0.00010 0.00049 0.00147 0.00192 2.06162 A16 1.89624 -0.00014 0.00024 -0.00096 -0.00072 1.89552 A17 1.90797 0.00001 0.00014 0.00020 0.00034 1.90831 A18 1.96325 0.00017 -0.00025 0.00106 0.00081 1.96406 A19 1.87305 0.00003 -0.00016 0.00003 -0.00012 1.87292 A20 1.91979 0.00000 -0.00019 0.00022 0.00003 1.91983 A21 1.90137 -0.00007 0.00022 -0.00059 -0.00037 1.90100 A22 1.92950 0.00003 -0.00001 0.00033 0.00032 1.92982 A23 1.93014 -0.00018 0.00032 -0.00120 -0.00088 1.92926 A24 1.93217 0.00001 0.00008 0.00018 0.00027 1.93243 A25 1.87661 0.00008 -0.00023 0.00029 0.00006 1.87667 A26 1.90192 -0.00002 0.00000 0.00037 0.00037 1.90230 A27 1.89212 0.00008 -0.00018 0.00005 -0.00014 1.89199 A28 1.89985 0.00035 0.00026 0.00215 0.00241 1.90226 A29 1.78595 -0.00009 0.00060 0.00085 0.00145 1.78740 A30 1.93984 0.00023 0.00017 0.00081 0.00097 1.94082 A31 1.75035 -0.00056 0.00055 -0.00248 -0.00193 1.74842 D1 -3.13562 -0.00008 0.00043 0.00602 0.00645 -3.12917 D2 -1.03405 0.00000 0.00007 0.00681 0.00687 -1.02717 D3 1.09376 0.00003 -0.00023 0.00793 0.00770 1.10146 D4 -1.04681 -0.00002 0.00041 0.00710 0.00750 -1.03931 D5 1.05476 0.00006 0.00004 0.00789 0.00793 1.06269 D6 -3.10061 0.00009 -0.00026 0.00901 0.00875 -3.09186 D7 1.04406 -0.00005 0.00046 0.00679 0.00724 1.05130 D8 -3.13756 0.00004 0.00009 0.00758 0.00767 -3.12989 D9 -1.00975 0.00006 -0.00021 0.00871 0.00849 -1.00126 D10 1.33913 -0.00010 -0.00003 -0.01619 -0.01623 1.32290 D11 -1.83395 -0.00007 -0.00344 -0.01769 -0.02112 -1.85507 D12 -2.82097 -0.00002 -0.00001 -0.01591 -0.01593 -2.83691 D13 0.28913 0.00001 -0.00342 -0.01741 -0.02082 0.26831 D14 -0.71040 0.00003 -0.00002 -0.01538 -0.01541 -0.72581 D15 2.39970 0.00006 -0.00343 -0.01688 -0.02030 2.37940 D16 3.12181 -0.00002 0.00419 0.00822 0.01241 3.13422 D17 1.06092 0.00016 0.00362 0.01032 0.01394 1.07486 D18 -1.03403 0.00019 0.00409 0.00947 0.01356 -1.02047 D19 -0.08901 0.00006 -0.00145 0.01162 0.01017 -0.07883 D20 -2.12791 0.00010 -0.00148 0.01202 0.01054 -2.11738 D21 2.04071 0.00007 -0.00168 0.01192 0.01024 2.05095 D22 3.08396 0.00003 0.00193 0.01313 0.01506 3.09902 D23 1.04505 0.00007 0.00191 0.01352 0.01543 1.06048 D24 -1.06951 0.00004 0.00170 0.01343 0.01513 -1.05438 D25 -1.10475 0.00021 -0.00021 0.00555 0.00537 -1.09939 D26 2.00711 0.00023 -0.00339 0.00407 0.00065 2.00776 D27 1.04721 0.00004 0.00116 -0.00015 0.00101 1.04823 D28 3.12359 0.00005 0.00107 -0.00034 0.00073 3.12432 D29 -1.06213 0.00005 0.00111 -0.00095 0.00015 -1.06198 D30 -3.11965 -0.00002 0.00117 -0.00050 0.00066 -3.11899 D31 -1.04328 -0.00002 0.00108 -0.00070 0.00038 -1.04290 D32 1.05419 -0.00002 0.00111 -0.00131 -0.00020 1.05399 D33 -1.07112 -0.00003 0.00100 -0.00068 0.00031 -1.07080 D34 1.00526 -0.00002 0.00091 -0.00088 0.00003 1.00529 D35 3.10272 -0.00002 0.00094 -0.00149 -0.00055 3.10218 D36 -1.60112 -0.00001 0.01237 0.01010 0.02247 -1.57865 D37 -1.39269 0.00018 0.00986 0.04359 0.05345 -1.33924 Item Value Threshold Converged? Maximum Force 0.001634 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.098857 0.001800 NO RMS Displacement 0.020191 0.001200 NO Predicted change in Energy=-1.893291D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.081625 0.696084 1.203258 2 1 0 -1.939227 -0.019825 2.012608 3 1 0 -1.868992 1.695736 1.578371 4 1 0 -3.120711 0.654994 0.878337 5 6 0 -1.147221 0.385555 0.041148 6 1 0 -1.287812 1.115956 -0.761003 7 6 0 0.294746 0.415261 0.447610 8 1 0 -1.243508 -0.948949 -2.262835 9 6 0 0.949901 -0.674219 1.228233 10 1 0 0.193469 -1.410630 1.499979 11 1 0 1.352178 -0.261743 2.159081 12 6 0 2.085804 -1.351136 0.452761 13 1 0 2.859770 -0.626160 0.195727 14 1 0 2.551996 -2.128093 1.058120 15 1 0 1.709533 -1.807336 -0.461985 16 8 0 -1.556101 -0.904461 -0.409829 17 8 0 -0.745137 -1.287637 -1.510537 18 1 0 1.786551 0.792946 -1.583716 19 8 0 1.036992 1.438687 0.062535 20 8 0 1.145697 1.497789 -1.431417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089886 0.000000 3 H 1.088681 1.771058 0.000000 4 H 1.089479 1.771400 1.772003 0.000000 5 C 1.523167 2.162929 2.144897 2.160590 0.000000 6 H 2.159803 3.067125 2.479231 2.501887 1.093937 7 C 2.509382 2.762092 2.756809 3.450847 1.498453 8 H 3.927133 4.430204 4.705365 3.995434 2.664303 9 C 3.326936 3.064398 3.699384 4.296408 2.632530 10 H 3.114858 2.597213 3.729531 3.954369 2.674307 11 H 3.690804 3.303532 3.813776 4.742094 3.339406 12 C 4.703384 4.517342 5.117699 5.595845 3.692962 13 H 5.213523 5.167114 5.446475 6.154142 4.135630 14 H 5.428396 5.052417 5.868344 6.321195 4.586596 15 H 4.838701 4.757337 5.407440 5.584872 3.636338 16 O 2.332374 2.607214 3.288140 2.557201 1.426431 17 O 3.617462 3.930108 4.439022 3.888944 2.317103 18 H 4.768583 5.241714 4.916993 5.491990 3.378338 19 O 3.402716 3.845507 3.287640 4.308852 2.424939 20 O 4.242623 4.866335 4.264547 4.924176 2.943295 6 7 8 9 10 6 H 0.000000 7 C 2.110973 0.000000 8 H 2.553683 3.402030 0.000000 9 C 3.488430 1.491834 4.132079 0.000000 10 H 3.699983 2.109885 4.054235 1.090108 0.000000 11 H 4.170671 2.122647 5.173314 1.094733 1.759819 12 C 4.352132 2.515567 4.315152 1.532922 2.163593 13 H 4.599210 2.779811 4.794331 2.171630 3.070118 14 H 5.345763 3.454931 5.179282 2.170114 2.504524 15 H 4.197514 2.787279 3.563754 2.172057 2.511002 16 O 2.068184 2.429506 1.879715 3.002716 2.639047 17 O 2.575569 2.795632 0.963864 3.278765 3.155839 18 H 3.198891 2.548414 3.560430 3.280185 4.111305 19 O 2.487386 1.321595 4.038420 2.414707 3.300967 20 O 2.552885 2.329534 3.519387 3.439433 4.237774 11 12 13 14 15 11 H 0.000000 12 C 2.153256 0.000000 13 H 2.502078 1.091183 0.000000 14 H 2.476881 1.089704 1.759048 0.000000 15 H 3.063748 1.089247 1.775051 1.767299 0.000000 16 O 3.933252 3.769224 4.465877 4.530850 3.388550 17 O 4.349401 3.445693 4.042801 4.263267 2.719367 18 H 3.912745 2.972184 2.516361 4.012190 2.832963 19 O 2.717777 3.005894 2.757508 4.001043 3.356203 20 O 4.003782 3.542641 3.177547 4.617628 3.490210 16 17 18 19 20 16 O 0.000000 17 O 1.419875 0.000000 18 H 3.928425 3.277747 0.000000 19 O 3.526698 3.617096 1.920666 0.000000 20 O 3.756882 3.367508 0.964724 1.499067 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.161527 0.474772 -1.211224 2 1 0 2.036889 -0.346213 -1.917129 3 1 0 1.992521 1.414770 -1.733782 4 1 0 3.183459 0.459879 -0.833869 5 6 0 1.167799 0.351544 -0.063462 6 1 0 1.291341 1.185879 0.633187 7 6 0 -0.253086 0.351512 -0.539325 8 1 0 1.124806 -0.642650 2.408023 9 6 0 -0.900951 -0.824931 -1.188803 10 1 0 -0.152767 -1.607353 -1.316756 11 1 0 -1.249808 -0.541448 -2.186990 12 6 0 -2.088156 -1.361851 -0.381270 13 1 0 -2.853489 -0.592494 -0.267095 14 1 0 -2.546956 -2.207780 -0.892506 15 1 0 -1.765699 -1.690384 0.605921 16 8 0 1.521689 -0.868865 0.584665 17 8 0 0.652081 -1.075172 1.687961 18 1 0 -1.824450 1.044222 1.343593 19 8 0 -0.984627 1.433833 -0.339220 20 8 0 -1.158974 1.707365 1.124333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7042347 1.2696502 1.1945797 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 510.4650528624 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 = 510.4529015416 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.97D-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-14-b044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999675 0.025404 0.001101 0.001961 Ang= 2.92 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7627 S= 0.5063 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) = -497.844147879 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7627 S= 0.5063 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7627, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096192 -0.000142463 0.000101601 2 1 -0.000017987 0.000108896 -0.000111636 3 1 -0.000056162 -0.000095769 -0.000045274 4 1 0.000161210 0.000007168 -0.000021140 5 6 0.000640864 0.000702212 0.000287807 6 1 -0.000049736 -0.000225544 0.000166562 7 6 -0.000909766 -0.000620441 -0.000238676 8 1 0.000072742 -0.000137357 0.000489940 9 6 0.000246824 0.000315670 -0.000040409 10 1 0.000020688 0.000127196 -0.000107384 11 1 -0.000084637 -0.000113597 -0.000009278 12 6 0.000138239 0.000133108 0.000130181 13 1 -0.000219146 -0.000095508 -0.000030248 14 1 -0.000127658 0.000083058 -0.000057751 15 1 0.000012649 0.000030772 0.000086954 16 8 -0.000655792 -0.000049877 0.000355839 17 8 0.000512219 -0.000003106 -0.000903433 18 1 -0.000230341 0.000334237 -0.000016373 19 8 -0.000793766 -0.000765205 0.017497709 20 8 0.001435746 0.000406550 -0.017534989 ------------------------------------------------------------------- Cartesian Forces: Max 0.017534989 RMS 0.003219615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017608139 RMS 0.001895568 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.62D-05 DEPred=-1.89D-05 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 8.70D-02 DXNew= 8.4853D-01 2.6103D-01 Trust test= 8.54D-01 RLast= 8.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00142 0.00236 0.00302 0.00409 0.00653 Eigenvalues --- 0.00798 0.00997 0.01526 0.02498 0.04160 Eigenvalues --- 0.04979 0.05395 0.05477 0.05556 0.05569 Eigenvalues --- 0.05694 0.05801 0.08059 0.09401 0.12849 Eigenvalues --- 0.15905 0.15977 0.16000 0.16000 0.16024 Eigenvalues --- 0.16110 0.16280 0.16926 0.18207 0.19654 Eigenvalues --- 0.22027 0.23928 0.25144 0.25755 0.27805 Eigenvalues --- 0.28436 0.29944 0.31969 0.32775 0.33650 Eigenvalues --- 0.34069 0.34083 0.34143 0.34204 0.34230 Eigenvalues --- 0.34262 0.34332 0.37840 0.38282 0.41669 Eigenvalues --- 0.52417 0.57867 0.609731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.48189092D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10575 0.10889 -0.33735 0.05700 0.06570 Iteration 1 RMS(Cart)= 0.01160625 RMS(Int)= 0.00003141 Iteration 2 RMS(Cart)= 0.00005624 RMS(Int)= 0.00000529 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000529 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05959 -0.00016 0.00013 -0.00030 -0.00017 2.05942 R2 2.05731 -0.00011 0.00025 -0.00022 0.00003 2.05734 R3 2.05882 -0.00015 0.00023 -0.00032 -0.00009 2.05873 R4 2.87837 -0.00008 -0.00017 0.00029 0.00012 2.87849 R5 2.06724 -0.00027 0.00021 -0.00055 -0.00034 2.06690 R6 2.83167 -0.00058 0.00003 -0.00132 -0.00129 2.83037 R7 2.69556 0.00021 0.00075 0.00086 0.00161 2.69717 R8 2.81916 -0.00037 0.00001 -0.00033 -0.00032 2.81883 R9 2.49745 0.00023 0.00025 0.00019 0.00044 2.49789 R10 1.82144 -0.00047 0.00077 -0.00074 0.00002 1.82146 R11 2.06001 -0.00013 0.00014 -0.00022 -0.00008 2.05993 R12 2.06875 -0.00008 0.00023 -0.00004 0.00019 2.06893 R13 2.89680 -0.00028 -0.00010 -0.00050 -0.00060 2.89620 R14 2.06204 -0.00021 0.00016 -0.00050 -0.00033 2.06170 R15 2.05924 -0.00015 0.00029 -0.00032 -0.00003 2.05921 R16 2.05838 -0.00009 0.00013 -0.00006 0.00007 2.05845 R17 2.68318 0.00069 0.00168 0.00085 0.00253 2.68571 R18 1.82306 -0.00039 0.00060 -0.00065 -0.00006 1.82301 R19 2.83283 0.01761 0.00000 0.00000 0.00000 2.83283 A1 1.89839 -0.00001 0.00026 -0.00009 0.00017 1.89856 A2 1.89791 0.00004 0.00003 -0.00018 -0.00015 1.89775 A3 1.93104 0.00003 0.00011 0.00053 0.00064 1.93168 A4 1.90040 0.00001 0.00006 -0.00037 -0.00031 1.90009 A5 1.90738 0.00004 -0.00017 0.00081 0.00064 1.90802 A6 1.92821 -0.00011 -0.00028 -0.00071 -0.00099 1.92723 A7 1.92249 -0.00005 -0.00003 0.00046 0.00043 1.92292 A8 1.95988 0.00024 0.00063 0.00154 0.00218 1.96206 A9 1.82321 -0.00001 -0.00130 0.00022 -0.00108 1.82213 A10 1.88530 0.00002 0.00036 0.00016 0.00052 1.88581 A11 1.91257 0.00000 0.00012 -0.00088 -0.00076 1.91181 A12 1.96008 -0.00021 0.00017 -0.00153 -0.00136 1.95872 A13 2.15324 0.00009 -0.00032 -0.00090 -0.00120 2.15204 A14 2.06778 0.00025 -0.00020 0.00165 0.00148 2.06925 A15 2.06162 -0.00035 0.00043 -0.00080 -0.00034 2.06127 A16 1.89552 -0.00007 -0.00045 -0.00085 -0.00130 1.89422 A17 1.90831 0.00006 -0.00002 0.00111 0.00109 1.90940 A18 1.96406 -0.00002 0.00039 -0.00020 0.00019 1.96424 A19 1.87292 -0.00002 0.00022 -0.00056 -0.00034 1.87259 A20 1.91983 0.00005 0.00008 -0.00017 -0.00009 1.91974 A21 1.90100 0.00001 -0.00023 0.00066 0.00043 1.90143 A22 1.92982 -0.00002 0.00019 -0.00006 0.00014 1.92996 A23 1.92926 -0.00006 -0.00073 0.00030 -0.00043 1.92883 A24 1.93243 -0.00003 0.00002 -0.00024 -0.00022 1.93221 A25 1.87667 0.00009 0.00025 0.00065 0.00089 1.87756 A26 1.90230 0.00000 0.00024 -0.00036 -0.00012 1.90218 A27 1.89199 0.00002 0.00005 -0.00028 -0.00023 1.89175 A28 1.90226 -0.00036 -0.00107 0.00084 -0.00023 1.90203 A29 1.78740 -0.00038 -0.00158 0.00011 -0.00147 1.78593 A30 1.94082 0.00004 -0.00028 0.00110 0.00082 1.94164 A31 1.74842 0.00015 -0.00094 0.00132 0.00038 1.74881 D1 -3.12917 -0.00007 0.00141 0.00151 0.00292 -3.12625 D2 -1.02717 0.00008 0.00227 0.00306 0.00533 -1.02184 D3 1.10146 -0.00004 0.00200 0.00220 0.00420 1.10565 D4 -1.03931 -0.00003 0.00169 0.00225 0.00393 -1.03537 D5 1.06269 0.00011 0.00255 0.00379 0.00634 1.06904 D6 -3.09186 -0.00001 0.00228 0.00293 0.00521 -3.08665 D7 1.05130 -0.00006 0.00148 0.00186 0.00334 1.05464 D8 -3.12989 0.00009 0.00235 0.00340 0.00575 -3.12413 D9 -1.00126 -0.00004 0.00207 0.00254 0.00462 -0.99664 D10 1.32290 -0.00009 -0.00492 -0.01162 -0.01654 1.30636 D11 -1.85507 -0.00009 -0.00506 -0.01354 -0.01860 -1.87368 D12 -2.83691 0.00001 -0.00431 -0.00996 -0.01426 -2.85117 D13 0.26831 0.00002 -0.00444 -0.01188 -0.01632 0.25198 D14 -0.72581 -0.00011 -0.00381 -0.01191 -0.01572 -0.74153 D15 2.37940 -0.00010 -0.00394 -0.01383 -0.01778 2.36162 D16 3.13422 -0.00005 0.00170 0.00769 0.00940 -3.13957 D17 1.07486 0.00001 0.00238 0.00747 0.00985 1.08471 D18 -1.02047 0.00012 0.00174 0.00886 0.01059 -1.00988 D19 -0.07883 0.00003 0.00253 0.00578 0.00831 -0.07052 D20 -2.11738 0.00006 0.00253 0.00632 0.00885 -2.10853 D21 2.05095 0.00003 0.00257 0.00485 0.00741 2.05836 D22 3.09902 0.00001 0.00268 0.00765 0.01033 3.10934 D23 1.06048 0.00004 0.00267 0.00819 0.01086 1.07134 D24 -1.05438 0.00001 0.00272 0.00671 0.00943 -1.04495 D25 -1.09939 0.00016 0.00321 0.00494 0.00813 -1.09125 D26 2.00776 0.00017 0.00303 0.00312 0.00616 2.01392 D27 1.04823 0.00000 -0.00067 -0.00485 -0.00552 1.04271 D28 3.12432 0.00006 -0.00071 -0.00389 -0.00460 3.11972 D29 -1.06198 0.00003 -0.00111 -0.00420 -0.00532 -1.06730 D30 -3.11899 -0.00008 -0.00093 -0.00619 -0.00712 -3.12611 D31 -1.04290 -0.00002 -0.00097 -0.00523 -0.00620 -1.04910 D32 1.05399 -0.00004 -0.00137 -0.00555 -0.00692 1.04707 D33 -1.07080 -0.00006 -0.00075 -0.00658 -0.00733 -1.07813 D34 1.00529 0.00000 -0.00078 -0.00562 -0.00640 0.99888 D35 3.10218 -0.00003 -0.00119 -0.00593 -0.00712 3.09505 D36 -1.57865 -0.00009 -0.00145 -0.00016 -0.00161 -1.58026 D37 -1.33924 -0.00009 -0.01256 0.00687 -0.00569 -1.34493 Item Value Threshold Converged? Maximum Force 0.000691 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.032999 0.001800 NO RMS Displacement 0.011595 0.001200 NO Predicted change in Energy=-8.967140D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.079945 0.689527 1.208925 2 1 0 -1.932638 -0.030347 2.013749 3 1 0 -1.872501 1.688175 1.589624 4 1 0 -3.119234 0.644726 0.885302 5 6 0 -1.146758 0.390840 0.042658 6 1 0 -1.290364 1.126961 -0.753460 7 6 0 0.295919 0.417125 0.444282 8 1 0 -1.231717 -0.932519 -2.269662 9 6 0 0.947392 -0.670888 1.229690 10 1 0 0.188471 -1.405263 1.499834 11 1 0 1.346675 -0.257672 2.161615 12 6 0 2.084467 -1.351401 0.459727 13 1 0 2.857469 -0.627332 0.198029 14 1 0 2.550547 -2.123958 1.070745 15 1 0 1.709160 -1.814286 -0.452096 16 8 0 -1.555494 -0.896643 -0.418268 17 8 0 -0.737202 -1.275533 -1.516764 18 1 0 1.778196 0.780586 -1.601178 19 8 0 1.043418 1.433232 0.049316 20 8 0 1.140443 1.487487 -1.445624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089798 0.000000 3 H 1.088698 1.771106 0.000000 4 H 1.089431 1.771194 1.771778 0.000000 5 C 1.523231 2.163378 2.145434 2.159899 0.000000 6 H 2.160033 3.067462 2.478686 2.502570 1.093756 7 C 2.510700 2.762232 2.762141 3.451024 1.497768 8 H 3.930788 4.433149 4.708792 4.000527 2.665580 9 C 3.319026 3.052805 3.694121 4.287994 2.630927 10 H 3.101368 2.579458 3.718202 3.939672 2.670615 11 H 3.680561 3.290507 3.804811 4.731558 3.335829 12 C 4.697767 4.505253 5.115984 5.589646 3.694613 13 H 5.209039 5.157360 5.447085 6.149102 4.134568 14 H 5.419986 5.037004 5.862162 6.312401 4.588162 15 H 4.835844 4.746106 5.409635 5.581107 3.641926 16 O 2.332112 2.609102 3.288375 2.553507 1.427281 17 O 3.618536 3.929896 4.440959 3.889909 2.318692 18 H 4.773911 5.243625 4.932801 5.494166 3.377789 19 O 3.413677 3.854604 3.307587 4.318366 2.425593 20 O 4.249032 4.869796 4.281452 4.928317 2.940903 6 7 8 9 10 6 H 0.000000 7 C 2.110627 0.000000 8 H 2.558078 3.394216 0.000000 9 C 3.488940 1.491662 4.130669 0.000000 10 H 3.698168 2.108752 4.055801 1.090067 0.000000 11 H 4.167595 2.123363 5.171048 1.094833 1.759646 12 C 4.359311 2.515319 4.315334 1.532606 2.163221 13 H 4.602977 2.777242 4.785821 2.171317 3.069760 14 H 5.352457 3.454404 5.184917 2.169511 2.506001 15 H 4.211757 2.789254 3.567887 2.171647 2.507953 16 O 2.068242 2.428520 1.879834 3.005191 2.641822 17 O 2.580814 2.788930 0.963877 3.278180 3.158096 18 H 3.202290 2.552089 3.527205 3.287982 4.113568 19 O 2.486924 1.321827 4.018790 2.414503 3.300301 20 O 2.553016 2.330373 3.487493 3.442841 4.236741 11 12 13 14 15 11 H 0.000000 12 C 2.153370 0.000000 13 H 2.504959 1.091007 0.000000 14 H 2.474334 1.089686 1.759467 0.000000 15 H 3.063646 1.089284 1.774862 1.767165 0.000000 16 O 3.935310 3.771869 4.463922 4.536853 3.391339 17 O 4.348455 3.445881 4.035139 4.268995 2.721849 18 H 3.927187 2.981024 2.526699 4.021452 2.838752 19 O 2.722669 3.001067 2.749331 3.996042 3.352759 20 O 4.012516 3.546947 3.181546 4.622017 3.494602 16 17 18 19 20 16 O 0.000000 17 O 1.421215 0.000000 18 H 3.914826 3.249920 0.000000 19 O 3.521548 3.600087 1.920931 0.000000 20 O 3.742675 3.341391 0.964695 1.499067 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.166661 0.369453 -1.241894 2 1 0 2.036279 -0.503100 -1.881668 3 1 0 2.008129 1.267219 -1.836996 4 1 0 3.187411 0.374816 -0.861236 5 6 0 1.170031 0.345704 -0.090202 6 1 0 1.297628 1.232332 0.537422 7 6 0 -0.250284 0.313393 -0.564515 8 1 0 1.103871 -0.453048 2.452028 9 6 0 -0.896135 -0.904725 -1.133831 10 1 0 -0.147805 -1.694530 -1.200581 11 1 0 -1.237576 -0.693031 -2.152292 12 6 0 -2.088940 -1.382287 -0.298349 13 1 0 -2.851238 -0.604081 -0.238396 14 1 0 -2.548467 -2.258580 -0.754814 15 1 0 -1.771983 -1.646326 0.709798 16 8 0 1.516913 -0.820866 0.655397 17 8 0 0.635801 -0.939689 1.764170 18 1 0 -1.817125 1.135289 1.274684 19 8 0 -0.984632 1.404850 -0.435365 20 8 0 -1.151471 1.779931 1.006398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7049331 1.2676025 1.2003640 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 510.6158656289 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 = 510.6037019091 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.97D-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-14-b044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999350 0.035979 0.001591 0.001328 Ang= 4.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7627 S= 0.5063 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) = -497.844161327 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7627 S= 0.5063 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7627, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034118 -0.000067327 0.000001844 2 1 0.000003602 0.000078141 -0.000109379 3 1 -0.000016095 -0.000107096 -0.000059155 4 1 0.000117224 0.000016742 0.000001326 5 6 0.000408649 0.000433007 0.000089296 6 1 -0.000027234 -0.000118176 0.000143006 7 6 -0.000694563 -0.000350829 -0.000198041 8 1 0.000177078 -0.000150546 0.000452995 9 6 0.000254810 0.000258151 -0.000010897 10 1 0.000043809 0.000041129 -0.000002101 11 1 -0.000087897 -0.000088902 -0.000057431 12 6 0.000067142 -0.000004244 0.000131261 13 1 -0.000134099 -0.000073290 -0.000013506 14 1 -0.000078606 0.000091837 -0.000079462 15 1 -0.000003500 0.000075539 0.000057655 16 8 -0.000117680 -0.000216809 -0.000045138 17 8 -0.000121700 0.000229486 -0.000359639 18 1 -0.000270465 0.000262919 0.000063081 19 8 -0.000760033 -0.000729754 0.017263330 20 8 0.001273677 0.000420023 -0.017269045 ------------------------------------------------------------------- Cartesian Forces: Max 0.017269045 RMS 0.003165284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017245997 RMS 0.001852842 Search for a local minimum. Step number 7 out of a maximum of 97 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 2 3 4 5 6 7 DE= -1.34D-05 DEPred=-8.97D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 5.66D-02 DXNew= 8.4853D-01 1.6981D-01 Trust test= 1.50D+00 RLast= 5.66D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00235 0.00302 0.00442 0.00656 Eigenvalues --- 0.00801 0.00972 0.01510 0.02234 0.04138 Eigenvalues --- 0.04902 0.05399 0.05501 0.05541 0.05564 Eigenvalues --- 0.05692 0.05833 0.08108 0.09404 0.12880 Eigenvalues --- 0.15800 0.15987 0.16000 0.16008 0.16052 Eigenvalues --- 0.16109 0.16334 0.17001 0.18249 0.19507 Eigenvalues --- 0.22119 0.23803 0.24845 0.25301 0.28376 Eigenvalues --- 0.28773 0.30083 0.31515 0.32964 0.33652 Eigenvalues --- 0.34074 0.34091 0.34144 0.34206 0.34247 Eigenvalues --- 0.34273 0.34320 0.36516 0.39322 0.44145 Eigenvalues --- 0.52524 0.57655 0.619981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.19668272D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61553 -0.46990 -0.22292 0.07578 0.00151 Iteration 1 RMS(Cart)= 0.01671138 RMS(Int)= 0.00013464 Iteration 2 RMS(Cart)= 0.00015422 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000132 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05942 -0.00013 -0.00010 -0.00022 -0.00032 2.05910 R2 2.05734 -0.00012 0.00006 -0.00021 -0.00015 2.05719 R3 2.05873 -0.00011 -0.00004 -0.00011 -0.00014 2.05858 R4 2.87849 -0.00019 0.00017 -0.00071 -0.00054 2.87795 R5 2.06690 -0.00018 -0.00023 -0.00022 -0.00045 2.06645 R6 2.83037 -0.00041 -0.00085 -0.00083 -0.00169 2.82869 R7 2.69717 0.00013 0.00124 0.00082 0.00206 2.69923 R8 2.81883 -0.00018 -0.00022 0.00017 -0.00005 2.81878 R9 2.49789 0.00009 0.00041 0.00004 0.00044 2.49833 R10 1.82146 -0.00050 0.00007 -0.00053 -0.00046 1.82100 R11 2.05993 -0.00006 -0.00004 0.00006 0.00003 2.05996 R12 2.06893 -0.00011 0.00016 -0.00017 -0.00002 2.06892 R13 2.89620 -0.00020 -0.00037 -0.00042 -0.00080 2.89541 R14 2.06170 -0.00014 -0.00022 -0.00017 -0.00039 2.06131 R15 2.05921 -0.00014 0.00002 -0.00025 -0.00024 2.05897 R16 2.05845 -0.00008 0.00003 0.00000 0.00004 2.05849 R17 2.68571 -0.00006 0.00213 -0.00076 0.00137 2.68708 R18 1.82301 -0.00038 -0.00003 -0.00026 -0.00029 1.82272 R19 2.83283 0.01725 0.00000 0.00000 0.00000 2.83283 A1 1.89856 0.00002 0.00011 0.00023 0.00034 1.89889 A2 1.89775 0.00004 -0.00011 0.00015 0.00004 1.89779 A3 1.93168 -0.00002 0.00043 -0.00004 0.00040 1.93208 A4 1.90009 0.00002 -0.00024 0.00000 -0.00023 1.89985 A5 1.90802 -0.00001 0.00051 -0.00021 0.00030 1.90833 A6 1.92723 -0.00004 -0.00071 -0.00013 -0.00084 1.92639 A7 1.92292 -0.00005 0.00022 -0.00029 -0.00007 1.92285 A8 1.96206 0.00011 0.00151 0.00062 0.00213 1.96419 A9 1.82213 -0.00002 -0.00079 -0.00071 -0.00149 1.82064 A10 1.88581 0.00002 0.00037 0.00047 0.00084 1.88665 A11 1.91181 0.00003 -0.00055 0.00030 -0.00025 1.91156 A12 1.95872 -0.00010 -0.00083 -0.00043 -0.00126 1.95746 A13 2.15204 0.00018 -0.00081 0.00036 -0.00045 2.15159 A14 2.06925 0.00015 0.00100 0.00071 0.00171 2.07096 A15 2.06127 -0.00034 -0.00022 -0.00110 -0.00132 2.05995 A16 1.89422 0.00002 -0.00095 0.00020 -0.00075 1.89347 A17 1.90940 0.00004 0.00075 0.00048 0.00123 1.91063 A18 1.96424 -0.00007 0.00022 -0.00019 0.00002 1.96427 A19 1.87259 -0.00004 -0.00022 -0.00067 -0.00090 1.87169 A20 1.91974 0.00002 -0.00008 -0.00018 -0.00026 1.91948 A21 1.90143 0.00004 0.00027 0.00033 0.00060 1.90203 A22 1.92996 -0.00001 0.00010 0.00002 0.00013 1.93009 A23 1.92883 0.00001 -0.00036 0.00039 0.00003 1.92886 A24 1.93221 -0.00006 -0.00013 -0.00062 -0.00075 1.93147 A25 1.87756 0.00003 0.00061 0.00035 0.00096 1.87852 A26 1.90218 0.00000 -0.00012 -0.00020 -0.00032 1.90186 A27 1.89175 0.00003 -0.00008 0.00008 -0.00001 1.89174 A28 1.90203 -0.00028 0.00009 -0.00090 -0.00081 1.90121 A29 1.78593 -0.00019 -0.00093 -0.00058 -0.00151 1.78442 A30 1.94164 -0.00006 0.00068 -0.00013 0.00055 1.94219 A31 1.74881 -0.00001 -0.00014 0.00030 0.00016 1.74896 D1 -3.12625 -0.00002 0.00204 -0.00009 0.00194 -3.12431 D2 -1.02184 0.00004 0.00367 0.00072 0.00439 -1.01745 D3 1.10565 -0.00002 0.00300 0.00008 0.00308 1.10874 D4 -1.03537 -0.00002 0.00276 0.00004 0.00280 -1.03257 D5 1.06904 0.00005 0.00440 0.00085 0.00525 1.07428 D6 -3.08665 -0.00002 0.00373 0.00021 0.00394 -3.08271 D7 1.05464 -0.00003 0.00236 -0.00017 0.00219 1.05683 D8 -3.12413 0.00004 0.00399 0.00065 0.00464 -3.11950 D9 -0.99664 -0.00003 0.00332 0.00001 0.00333 -0.99331 D10 1.30636 -0.00004 -0.01019 -0.00958 -0.01977 1.28659 D11 -1.87368 -0.00004 -0.01092 -0.01089 -0.02181 -1.89549 D12 -2.85117 -0.00001 -0.00870 -0.00922 -0.01792 -2.86909 D13 0.25198 -0.00001 -0.00943 -0.01053 -0.01996 0.23202 D14 -0.74153 -0.00002 -0.00965 -0.00880 -0.01845 -0.75997 D15 2.36162 -0.00002 -0.01038 -0.01011 -0.02049 2.34114 D16 -3.13957 -0.00005 0.00657 -0.00015 0.00642 -3.13315 D17 1.08471 0.00000 0.00700 0.00042 0.00743 1.09213 D18 -1.00988 0.00002 0.00744 -0.00009 0.00735 -1.00253 D19 -0.07052 0.00001 0.00610 0.00221 0.00831 -0.06221 D20 -2.10853 0.00003 0.00649 0.00264 0.00912 -2.09941 D21 2.05836 0.00000 0.00548 0.00200 0.00748 2.06584 D22 3.10934 0.00000 0.00680 0.00348 0.01028 3.11962 D23 1.07134 0.00002 0.00719 0.00390 0.01109 1.08243 D24 -1.04495 -0.00002 0.00618 0.00327 0.00945 -1.03551 D25 -1.09125 0.00016 0.00575 0.00789 0.01363 -1.07762 D26 2.01392 0.00018 0.00503 0.00668 0.01171 2.02563 D27 1.04271 -0.00001 -0.00326 0.00012 -0.00315 1.03956 D28 3.11972 0.00003 -0.00267 0.00082 -0.00186 3.11787 D29 -1.06730 0.00003 -0.00310 0.00077 -0.00233 -1.06963 D30 -3.12611 -0.00003 -0.00438 0.00012 -0.00426 -3.13038 D31 -1.04910 0.00001 -0.00379 0.00082 -0.00297 -1.05207 D32 1.04707 0.00001 -0.00422 0.00077 -0.00345 1.04362 D33 -1.07813 -0.00004 -0.00454 -0.00060 -0.00514 -1.08327 D34 0.99888 0.00000 -0.00395 0.00010 -0.00385 0.99503 D35 3.09505 0.00000 -0.00438 0.00005 -0.00433 3.09073 D36 -1.58026 -0.00002 -0.00152 0.00484 0.00331 -1.57694 D37 -1.34493 0.00004 0.00736 0.01561 0.02296 -1.32197 Item Value Threshold Converged? Maximum Force 0.000498 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.064083 0.001800 NO RMS Displacement 0.016683 0.001200 NO Predicted change in Energy=-6.102012D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.076829 0.680967 1.213326 2 1 0 -1.925542 -0.044955 2.011723 3 1 0 -1.874053 1.677372 1.602099 4 1 0 -3.116038 0.633999 0.890010 5 6 0 -1.144201 0.396641 0.043401 6 1 0 -1.290802 1.140091 -0.744995 7 6 0 0.298668 0.419125 0.441226 8 1 0 -1.219100 -0.905407 -2.279027 9 6 0 0.946272 -0.666332 1.233292 10 1 0 0.185206 -1.398722 1.502851 11 1 0 1.341900 -0.251242 2.165932 12 6 0 2.084809 -1.351161 0.470184 13 1 0 2.857939 -0.628712 0.205265 14 1 0 2.549147 -2.120334 1.086551 15 1 0 1.710846 -1.819179 -0.439592 16 8 0 -1.552547 -0.887750 -0.429708 17 8 0 -0.728912 -1.258070 -1.528072 18 1 0 1.744285 0.750991 -1.623838 19 8 0 1.052473 1.426769 0.035914 20 8 0 1.132784 1.478725 -1.460099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089628 0.000000 3 H 1.088616 1.771116 0.000000 4 H 1.089355 1.771017 1.771503 0.000000 5 C 1.522944 2.163283 2.145342 2.158987 0.000000 6 H 2.159550 3.067039 2.477439 2.502171 1.093517 7 C 2.511510 2.762054 2.766139 3.450767 1.496877 8 H 3.930497 4.432829 4.707743 4.001367 2.663571 9 C 3.309797 3.039636 3.685540 4.279144 2.629797 10 H 3.086379 2.558690 3.703073 3.925014 2.668453 11 H 3.669357 3.277577 3.792073 4.720682 3.332505 12 C 4.690526 4.490594 5.111344 5.582645 3.696412 13 H 5.204170 5.146432 5.446184 6.144243 4.134571 14 H 5.409530 5.018564 5.852611 6.302325 4.589569 15 H 4.830047 4.730765 5.407945 5.575369 3.646154 16 O 2.331374 2.609600 3.288077 2.549878 1.428369 17 O 3.618288 3.928577 4.441411 3.889141 2.319496 18 H 4.759760 5.226707 4.935303 5.473194 3.353893 19 O 3.425646 3.865018 3.328707 4.328331 2.426230 20 O 4.252674 4.871192 4.296229 4.928394 2.935316 6 7 8 9 10 6 H 0.000000 7 C 2.110291 0.000000 8 H 2.557822 3.384934 0.000000 9 C 3.490171 1.491636 4.133083 0.000000 10 H 3.698241 2.108195 4.064238 1.090082 0.000000 11 H 4.164184 2.124226 5.171491 1.094824 1.759070 12 C 4.367809 2.514966 4.321189 1.532185 2.162673 13 H 4.609091 2.775520 4.782313 2.170881 3.069226 14 H 5.360050 3.453976 5.196426 2.169069 2.506441 15 H 4.226162 2.789282 3.578140 2.170753 2.505483 16 O 2.068829 2.427641 1.879223 3.009766 2.648709 17 O 2.584590 2.783350 0.963634 3.283523 3.168893 18 H 3.183633 2.542525 3.457539 3.287677 4.102216 19 O 2.486552 1.322061 3.994751 2.413725 3.299614 20 O 2.549474 2.330995 3.447620 3.448248 4.237532 11 12 13 14 15 11 H 0.000000 12 C 2.153438 0.000000 13 H 2.507005 1.090800 0.000000 14 H 2.473057 1.089561 1.759816 0.000000 15 H 3.063218 1.089303 1.774506 1.767075 0.000000 16 O 3.939582 3.775568 4.463482 4.543368 3.393728 17 O 4.352887 3.452350 4.033118 4.280819 2.729844 18 H 3.940653 2.986625 2.547434 4.029704 2.830076 19 O 2.726989 2.995197 2.741057 3.990715 3.346003 20 O 4.023011 3.555362 3.192317 4.630846 3.500252 16 17 18 19 20 16 O 0.000000 17 O 1.421941 0.000000 18 H 3.870467 3.187820 0.000000 19 O 3.515668 3.581583 1.920951 0.000000 20 O 3.724636 3.310676 0.964542 1.499067 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.167546 0.190452 -1.280448 2 1 0 2.028442 -0.757232 -1.799903 3 1 0 2.018717 1.003780 -1.988566 4 1 0 3.188051 0.235518 -0.901986 5 6 0 1.171347 0.328790 -0.136852 6 1 0 1.306865 1.289748 0.367106 7 6 0 -0.249472 0.242960 -0.600044 8 1 0 1.090588 -0.126043 2.486355 9 6 0 -0.897059 -1.032754 -1.022137 10 1 0 -0.150543 -1.826461 -0.990168 11 1 0 -1.233357 -0.945239 -2.060349 12 6 0 -2.093819 -1.403880 -0.140309 13 1 0 -2.852510 -0.620877 -0.174027 14 1 0 -2.555537 -2.326136 -0.491599 15 1 0 -1.779943 -1.548525 0.892716 16 8 0 1.511218 -0.731553 0.757798 17 8 0 0.624150 -0.700055 1.868669 18 1 0 -1.778132 1.269539 1.153173 19 8 0 -0.985391 1.341252 -0.595104 20 8 0 -1.134215 1.890171 0.791886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7049496 1.2653963 1.2074839 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 510.8393565617 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 = 510.8271671035 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.97D-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-14-b044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998090 0.061734 0.000292 0.002169 Ang= 7.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7627 S= 0.5063 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) = -497.844164795 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7626 S= 0.5063 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7626, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021115 0.000044286 -0.000029477 2 1 -0.000006278 0.000031415 -0.000029078 3 1 -0.000004738 -0.000067443 -0.000006840 4 1 0.000058168 0.000016083 0.000025026 5 6 0.000015110 0.000096827 0.000058671 6 1 0.000012321 -0.000084299 0.000054669 7 6 -0.000425309 -0.000127588 -0.000066062 8 1 0.000163370 -0.000121974 0.000157115 9 6 0.000128403 0.000192752 0.000083355 10 1 0.000026602 0.000009256 0.000009298 11 1 -0.000049385 -0.000030463 -0.000062403 12 6 0.000036235 -0.000020558 0.000024543 13 1 -0.000062945 -0.000027506 0.000002981 14 1 -0.000034071 0.000035820 -0.000065380 15 1 0.000013870 0.000014333 0.000021283 16 8 0.000404322 -0.000100674 -0.000289529 17 8 -0.000463427 0.000183027 0.000054933 18 1 -0.000103679 0.000087485 -0.000011929 19 8 -0.000687620 -0.000676296 0.016767939 20 8 0.001000169 0.000545518 -0.016699114 ------------------------------------------------------------------- Cartesian Forces: Max 0.016767939 RMS 0.003063680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016748916 RMS 0.001797576 Search for a local minimum. Step number 8 out of a maximum of 97 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 2 3 4 5 6 7 8 DE= -3.47D-06 DEPred=-6.10D-06 R= 5.68D-01 TightC=F SS= 1.41D+00 RLast= 6.45D-02 DXNew= 8.4853D-01 1.9341D-01 Trust test= 5.68D-01 RLast= 6.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00127 0.00237 0.00299 0.00421 0.00690 Eigenvalues --- 0.00801 0.00965 0.01424 0.01984 0.04139 Eigenvalues --- 0.04901 0.05409 0.05488 0.05536 0.05564 Eigenvalues --- 0.05697 0.05841 0.08147 0.09408 0.12920 Eigenvalues --- 0.15975 0.15990 0.16004 0.16011 0.16077 Eigenvalues --- 0.16098 0.16526 0.16980 0.18278 0.19477 Eigenvalues --- 0.22255 0.23300 0.24530 0.25246 0.28342 Eigenvalues --- 0.29289 0.31259 0.32534 0.33609 0.33684 Eigenvalues --- 0.34085 0.34104 0.34174 0.34247 0.34274 Eigenvalues --- 0.34311 0.34564 0.35459 0.40055 0.45325 Eigenvalues --- 0.52712 0.55649 0.583121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.00169839D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30468 -0.41355 0.04142 -0.04681 0.11427 Iteration 1 RMS(Cart)= 0.00473395 RMS(Int)= 0.00003909 Iteration 2 RMS(Cart)= 0.00003840 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05910 -0.00004 -0.00018 0.00005 -0.00013 2.05897 R2 2.05719 -0.00007 -0.00017 -0.00001 -0.00017 2.05701 R3 2.05858 -0.00006 -0.00016 -0.00002 -0.00017 2.05841 R4 2.87795 -0.00004 -0.00011 -0.00003 -0.00014 2.87781 R5 2.06645 -0.00010 -0.00033 -0.00007 -0.00040 2.06605 R6 2.82869 -0.00015 -0.00065 -0.00020 -0.00086 2.82783 R7 2.69923 0.00003 0.00014 0.00043 0.00057 2.69980 R8 2.81878 -0.00010 -0.00030 -0.00008 -0.00039 2.81840 R9 2.49833 0.00007 0.00027 0.00012 0.00039 2.49872 R10 1.82100 -0.00025 -0.00054 0.00009 -0.00045 1.82055 R11 2.05996 -0.00002 -0.00008 0.00005 -0.00003 2.05993 R12 2.06892 -0.00008 -0.00015 -0.00005 -0.00020 2.06872 R13 2.89541 -0.00003 -0.00025 0.00007 -0.00018 2.89523 R14 2.06131 -0.00006 -0.00021 -0.00002 -0.00023 2.06108 R15 2.05897 -0.00008 -0.00020 -0.00002 -0.00022 2.05875 R16 2.05849 -0.00003 -0.00011 0.00010 -0.00001 2.05847 R17 2.68708 -0.00036 0.00032 -0.00063 -0.00030 2.68677 R18 1.82272 -0.00013 -0.00040 0.00025 -0.00015 1.82257 R19 2.83283 0.01675 0.00000 0.00000 0.00000 2.83283 A1 1.89889 -0.00001 0.00004 -0.00014 -0.00010 1.89879 A2 1.89779 0.00000 0.00016 -0.00012 0.00004 1.89783 A3 1.93208 0.00000 -0.00003 0.00016 0.00013 1.93221 A4 1.89985 -0.00001 -0.00001 -0.00003 -0.00004 1.89981 A5 1.90833 0.00001 -0.00003 0.00004 0.00001 1.90833 A6 1.92639 0.00002 -0.00012 0.00009 -0.00003 1.92636 A7 1.92285 -0.00001 -0.00001 0.00012 0.00011 1.92296 A8 1.96419 -0.00002 0.00024 0.00017 0.00040 1.96459 A9 1.82064 0.00006 0.00004 -0.00018 -0.00014 1.82050 A10 1.88665 0.00003 0.00033 0.00017 0.00050 1.88715 A11 1.91156 -0.00001 -0.00011 -0.00002 -0.00013 1.91143 A12 1.95746 -0.00004 -0.00051 -0.00027 -0.00078 1.95668 A13 2.15159 0.00013 0.00069 -0.00006 0.00064 2.15223 A14 2.07096 0.00021 0.00026 0.00099 0.00126 2.07222 A15 2.05995 -0.00034 -0.00091 -0.00096 -0.00187 2.05808 A16 1.89347 0.00005 -0.00009 0.00002 -0.00008 1.89339 A17 1.91063 0.00002 0.00027 0.00009 0.00037 1.91100 A18 1.96427 -0.00010 -0.00009 -0.00040 -0.00050 1.96377 A19 1.87169 -0.00002 -0.00023 0.00006 -0.00016 1.87153 A20 1.91948 0.00001 -0.00012 -0.00004 -0.00017 1.91931 A21 1.90203 0.00005 0.00025 0.00029 0.00055 1.90258 A22 1.93009 -0.00003 -0.00004 -0.00009 -0.00013 1.92995 A23 1.92886 0.00004 0.00017 0.00005 0.00022 1.92908 A24 1.93147 0.00000 -0.00027 0.00009 -0.00019 1.93128 A25 1.87852 0.00001 0.00026 0.00021 0.00047 1.87899 A26 1.90186 0.00000 -0.00025 0.00005 -0.00021 1.90165 A27 1.89174 -0.00002 0.00015 -0.00031 -0.00016 1.89159 A28 1.90121 0.00022 -0.00056 0.00102 0.00047 1.90168 A29 1.78442 0.00011 -0.00072 0.00059 -0.00014 1.78428 A30 1.94219 0.00012 0.00006 0.00064 0.00070 1.94289 A31 1.74896 0.00006 0.00000 0.00053 0.00054 1.74950 D1 -3.12431 0.00000 -0.00118 -0.00088 -0.00207 -3.12638 D2 -1.01745 0.00001 -0.00061 -0.00047 -0.00108 -1.01853 D3 1.10874 -0.00001 -0.00108 -0.00082 -0.00189 1.10684 D4 -1.03257 -0.00001 -0.00118 -0.00094 -0.00211 -1.03469 D5 1.07428 0.00000 -0.00060 -0.00052 -0.00113 1.07316 D6 -3.08271 -0.00003 -0.00107 -0.00087 -0.00194 -3.08465 D7 1.05683 -0.00001 -0.00129 -0.00089 -0.00218 1.05465 D8 -3.11950 0.00001 -0.00071 -0.00048 -0.00119 -3.12069 D9 -0.99331 -0.00002 -0.00118 -0.00083 -0.00200 -0.99531 D10 1.28659 0.00001 0.00033 -0.00376 -0.00343 1.28316 D11 -1.89549 0.00001 0.00205 -0.00468 -0.00263 -1.89812 D12 -2.86909 0.00001 0.00070 -0.00338 -0.00268 -2.87177 D13 0.23202 0.00001 0.00242 -0.00430 -0.00188 0.23014 D14 -0.75997 -0.00001 0.00047 -0.00347 -0.00300 -0.76297 D15 2.34114 -0.00001 0.00219 -0.00439 -0.00220 2.33894 D16 -3.13315 -0.00003 -0.00134 -0.00143 -0.00277 -3.13592 D17 1.09213 -0.00005 -0.00130 -0.00147 -0.00277 1.08936 D18 -1.00253 -0.00005 -0.00131 -0.00149 -0.00280 -1.00533 D19 -0.06221 0.00001 0.00019 0.00031 0.00049 -0.06172 D20 -2.09941 0.00000 0.00036 0.00017 0.00053 -2.09888 D21 2.06584 -0.00002 -0.00009 0.00000 -0.00009 2.06575 D22 3.11962 0.00000 -0.00155 0.00118 -0.00037 3.11926 D23 1.08243 -0.00001 -0.00137 0.00104 -0.00033 1.08210 D24 -1.03551 -0.00003 -0.00183 0.00087 -0.00096 -1.03646 D25 -1.07762 0.00008 0.00284 0.00358 0.00642 -1.07120 D26 2.02563 0.00009 0.00449 0.00273 0.00723 2.03286 D27 1.03956 -0.00001 -0.00043 -0.00080 -0.00122 1.03833 D28 3.11787 0.00001 -0.00002 -0.00056 -0.00058 3.11728 D29 -1.06963 0.00001 0.00010 -0.00086 -0.00076 -1.07038 D30 -3.13038 -0.00002 -0.00069 -0.00108 -0.00177 -3.13215 D31 -1.05207 0.00000 -0.00029 -0.00084 -0.00113 -1.05320 D32 1.04362 0.00000 -0.00017 -0.00114 -0.00131 1.04232 D33 -1.08327 -0.00001 -0.00089 -0.00086 -0.00175 -1.08502 D34 0.99503 0.00001 -0.00048 -0.00062 -0.00110 0.99393 D35 3.09073 0.00001 -0.00036 -0.00092 -0.00128 3.08945 D36 -1.57694 -0.00002 -0.00574 -0.00224 -0.00799 -1.58493 D37 -1.32197 0.00005 0.00868 0.00642 0.01510 -1.30687 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.028716 0.001800 NO RMS Displacement 0.004737 0.001200 NO Predicted change in Energy=-1.800154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.075659 0.679586 1.212690 2 1 0 -1.926003 -0.048551 2.009279 3 1 0 -1.872454 1.674640 1.604431 4 1 0 -3.114442 0.634513 0.888048 5 6 0 -1.142003 0.397688 0.043093 6 1 0 -1.288444 1.142001 -0.744224 7 6 0 0.300219 0.419160 0.441609 8 1 0 -1.223421 -0.906574 -2.282553 9 6 0 0.946989 -0.665389 1.235215 10 1 0 0.185540 -1.397244 1.505081 11 1 0 1.342182 -0.249736 2.167664 12 6 0 2.085126 -1.351392 0.472753 13 1 0 2.857728 -0.629246 0.205978 14 1 0 2.549754 -2.119633 1.089858 15 1 0 1.710575 -1.820840 -0.436036 16 8 0 -1.549445 -0.886471 -0.432338 17 8 0 -0.727665 -1.253622 -1.532945 18 1 0 1.729089 0.745123 -1.629144 19 8 0 1.056499 1.425507 0.037014 20 8 0 1.132139 1.483296 -1.459029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089558 0.000000 3 H 1.088525 1.770920 0.000000 4 H 1.089263 1.770911 1.771329 0.000000 5 C 1.522871 2.163255 2.145214 2.158831 0.000000 6 H 2.159408 3.066867 2.478095 2.501225 1.093305 7 C 2.511411 2.762682 2.765664 3.450449 1.496422 8 H 3.931785 4.432792 4.710898 4.000453 2.667650 9 C 3.308454 3.038709 3.682569 4.278492 2.629672 10 H 3.084110 2.555739 3.698876 3.924111 2.668625 11 H 3.668413 3.278200 3.788712 4.720256 3.332286 12 C 4.688764 4.488593 5.108817 5.581380 3.695707 13 H 5.202385 5.145209 5.444096 6.142403 4.132671 14 H 5.407879 5.016683 5.849548 6.301521 4.589301 15 H 4.827629 4.727079 5.405552 5.573397 3.645358 16 O 2.331427 2.608717 3.288169 2.550692 1.428673 17 O 3.618410 3.928812 4.441665 3.888826 2.319999 18 H 4.749360 5.218021 4.928603 5.459697 3.340697 19 O 3.427685 3.867557 3.331311 4.329744 2.426904 20 O 4.251352 4.871134 4.295228 4.925714 2.933707 6 7 8 9 10 6 H 0.000000 7 C 2.110107 0.000000 8 H 2.562683 3.391181 0.000000 9 C 3.490272 1.491432 4.140476 0.000000 10 H 3.698617 2.107949 4.070884 1.090067 0.000000 11 H 4.163678 2.124235 5.178628 1.094717 1.758867 12 C 4.367954 2.514303 4.328516 1.532091 2.162460 13 H 4.607704 2.774081 4.788055 2.170612 3.068889 14 H 5.360399 3.453419 5.203990 2.169057 2.506743 15 H 4.227000 2.788721 3.585225 2.170532 2.504616 16 O 2.068838 2.426873 1.878826 3.010282 2.650407 17 O 2.583711 2.784530 0.963394 3.288342 3.175559 18 H 3.169559 2.536915 3.445629 3.287214 4.098250 19 O 2.487864 1.322267 4.002128 2.412369 3.298745 20 O 2.546891 2.331715 3.455190 3.451097 4.240225 11 12 13 14 15 11 H 0.000000 12 C 2.153680 0.000000 13 H 2.507811 1.090678 0.000000 14 H 2.473137 1.089446 1.759928 0.000000 15 H 3.063223 1.089296 1.774271 1.766876 0.000000 16 O 3.940425 3.774315 4.460581 4.543259 3.391282 17 O 4.357357 3.456035 4.033452 4.286088 2.733123 18 H 3.944007 2.990002 2.555462 4.034017 2.829844 19 O 2.725385 2.993178 2.737697 3.988272 3.345200 20 O 4.024974 3.560255 3.195737 4.635466 3.506910 16 17 18 19 20 16 O 0.000000 17 O 1.421780 0.000000 18 H 3.852691 3.168576 0.000000 19 O 3.515178 3.581305 1.921297 0.000000 20 O 3.723007 3.309842 0.964462 1.499067 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.164384 0.164189 -1.287786 2 1 0 2.024666 -0.793765 -1.787726 3 1 0 2.014123 0.962871 -2.011950 4 1 0 3.185451 0.217204 -0.912143 5 6 0 1.170230 0.325509 -0.145521 6 1 0 1.307724 1.295430 0.339934 7 6 0 -0.251171 0.231655 -0.603879 8 1 0 1.101922 -0.084474 2.489551 9 6 0 -0.899935 -1.050365 -1.003752 10 1 0 -0.153587 -1.843661 -0.960240 11 1 0 -1.238304 -0.980098 -2.042489 12 6 0 -2.094414 -1.406333 -0.112791 13 1 0 -2.852101 -0.623017 -0.156417 14 1 0 -2.557998 -2.333553 -0.447819 15 1 0 -1.777503 -1.534901 0.921426 16 8 0 1.510452 -0.718312 0.768696 17 8 0 0.628048 -0.662939 1.882139 18 1 0 -1.758339 1.286173 1.143225 19 8 0 -0.988645 1.329088 -0.616636 20 8 0 -1.128683 1.907646 0.759178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7034567 1.2651227 1.2082806 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 510.8392883740 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 = 510.8270994251 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.96D-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-14-b044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.009196 -0.001031 0.000345 Ang= 1.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7626 S= 0.5063 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) = -497.844168373 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7626 S= 0.5063 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7626, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002402 0.000014824 -0.000036960 2 1 0.000001187 -0.000000427 0.000003899 3 1 0.000008349 -0.000009216 0.000006967 4 1 0.000001070 0.000002883 0.000013721 5 6 -0.000064394 -0.000020918 -0.000033135 6 1 0.000009816 -0.000021590 0.000001073 7 6 -0.000113106 0.000059496 -0.000044184 8 1 0.000045161 -0.000031903 0.000013110 9 6 0.000019569 0.000023094 0.000083411 10 1 0.000012993 -0.000007455 0.000030193 11 1 0.000004092 -0.000003804 -0.000025260 12 6 0.000002066 -0.000019626 -0.000002565 13 1 -0.000009397 -0.000001314 0.000001065 14 1 0.000008435 -0.000007636 -0.000020347 15 1 0.000000394 -0.000001967 -0.000000194 16 8 0.000234989 -0.000074767 -0.000180659 17 8 -0.000232654 0.000129963 0.000155868 18 1 -0.000000908 -0.000002427 -0.000027017 19 8 -0.000758169 -0.000682059 0.016431755 20 8 0.000832909 0.000654849 -0.016370741 ------------------------------------------------------------------- Cartesian Forces: Max 0.016431755 RMS 0.003001101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016434555 RMS 0.001762407 Search for a local minimum. Step number 9 out of a maximum of 97 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 2 3 4 5 6 7 8 9 DE= -3.58D-06 DEPred=-1.80D-06 R= 1.99D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 8.4853D-01 6.7573D-02 Trust test= 1.99D+00 RLast= 2.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00132 0.00232 0.00276 0.00353 0.00686 Eigenvalues --- 0.00809 0.01024 0.01234 0.01961 0.04168 Eigenvalues --- 0.04888 0.05403 0.05489 0.05537 0.05562 Eigenvalues --- 0.05696 0.05854 0.08184 0.09415 0.12887 Eigenvalues --- 0.15974 0.15992 0.15996 0.16026 0.16069 Eigenvalues --- 0.16117 0.16458 0.17016 0.18326 0.19655 Eigenvalues --- 0.21887 0.22780 0.24249 0.25304 0.28156 Eigenvalues --- 0.28481 0.30757 0.31818 0.33291 0.33680 Eigenvalues --- 0.34040 0.34086 0.34135 0.34197 0.34249 Eigenvalues --- 0.34276 0.34370 0.36861 0.39673 0.45640 Eigenvalues --- 0.52469 0.57102 0.587901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.90853760D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53441 -0.38911 -0.30891 0.07445 0.08916 Iteration 1 RMS(Cart)= 0.00516623 RMS(Int)= 0.00002635 Iteration 2 RMS(Cart)= 0.00002760 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05897 0.00000 -0.00012 0.00008 -0.00004 2.05892 R2 2.05701 0.00000 -0.00017 0.00011 -0.00006 2.05695 R3 2.05841 -0.00001 -0.00015 0.00006 -0.00009 2.05832 R4 2.87781 -0.00001 -0.00020 0.00012 -0.00008 2.87773 R5 2.06605 -0.00002 -0.00029 0.00001 -0.00027 2.06577 R6 2.82783 0.00001 -0.00056 0.00015 -0.00040 2.82743 R7 2.69980 -0.00003 0.00013 0.00016 0.00029 2.70009 R8 2.81840 0.00006 -0.00026 0.00031 0.00005 2.81845 R9 2.49872 0.00001 0.00020 0.00010 0.00030 2.49902 R10 1.82055 -0.00005 -0.00047 0.00019 -0.00028 1.82027 R11 2.05993 0.00000 -0.00003 0.00003 0.00000 2.05993 R12 2.06872 -0.00002 -0.00020 0.00006 -0.00014 2.06857 R13 2.89523 0.00003 -0.00013 0.00016 0.00002 2.89526 R14 2.06108 -0.00001 -0.00016 0.00002 -0.00014 2.06094 R15 2.05875 0.00000 -0.00021 0.00013 -0.00008 2.05867 R16 2.05847 0.00000 -0.00005 0.00004 0.00000 2.05847 R17 2.68677 -0.00027 -0.00058 -0.00010 -0.00068 2.68610 R18 1.82257 0.00001 -0.00022 0.00019 -0.00003 1.82254 R19 2.83283 0.01643 0.00000 0.00000 0.00000 2.83283 A1 1.89879 0.00000 -0.00005 -0.00013 -0.00018 1.89861 A2 1.89783 -0.00001 0.00010 -0.00011 0.00000 1.89783 A3 1.93221 0.00000 -0.00003 0.00005 0.00002 1.93222 A4 1.89981 0.00000 0.00002 0.00000 0.00002 1.89984 A5 1.90833 0.00000 -0.00013 0.00010 -0.00003 1.90830 A6 1.92636 0.00002 0.00008 0.00009 0.00016 1.92652 A7 1.92296 0.00000 0.00002 0.00023 0.00025 1.92321 A8 1.96459 -0.00003 0.00003 0.00014 0.00018 1.96477 A9 1.82050 0.00005 0.00006 0.00005 0.00012 1.82062 A10 1.88715 0.00002 0.00032 0.00012 0.00044 1.88759 A11 1.91143 -0.00001 0.00002 -0.00030 -0.00028 1.91115 A12 1.95668 -0.00003 -0.00047 -0.00026 -0.00073 1.95596 A13 2.15223 0.00003 0.00073 -0.00026 0.00048 2.15271 A14 2.07222 0.00009 0.00060 0.00047 0.00107 2.07329 A15 2.05808 -0.00012 -0.00131 -0.00022 -0.00153 2.05655 A16 1.89339 0.00004 0.00013 0.00013 0.00026 1.89365 A17 1.91100 0.00001 0.00017 0.00003 0.00020 1.91120 A18 1.96377 -0.00005 -0.00036 -0.00011 -0.00047 1.96330 A19 1.87153 -0.00001 -0.00015 0.00003 -0.00012 1.87141 A20 1.91931 -0.00001 -0.00012 -0.00009 -0.00020 1.91911 A21 1.90258 0.00002 0.00034 0.00001 0.00035 1.90293 A22 1.92995 -0.00001 -0.00010 -0.00005 -0.00015 1.92980 A23 1.92908 0.00004 0.00027 0.00009 0.00036 1.92944 A24 1.93128 0.00000 -0.00020 0.00003 -0.00017 1.93111 A25 1.87899 -0.00001 0.00024 0.00005 0.00029 1.87929 A26 1.90165 0.00000 -0.00017 -0.00001 -0.00018 1.90147 A27 1.89159 -0.00001 -0.00003 -0.00011 -0.00014 1.89145 A28 1.90168 0.00000 -0.00005 0.00005 0.00000 1.90169 A29 1.78428 0.00006 -0.00018 0.00033 0.00015 1.78443 A30 1.94289 0.00005 0.00023 0.00041 0.00064 1.94353 A31 1.74950 0.00005 0.00042 0.00008 0.00050 1.75000 D1 -3.12638 0.00000 -0.00187 0.00020 -0.00167 -3.12805 D2 -1.01853 0.00001 -0.00142 0.00061 -0.00082 -1.01935 D3 1.10684 -0.00001 -0.00194 0.00041 -0.00153 1.10531 D4 -1.03469 -0.00001 -0.00203 0.00013 -0.00190 -1.03659 D5 1.07316 0.00000 -0.00158 0.00054 -0.00105 1.07211 D6 -3.08465 -0.00002 -0.00210 0.00034 -0.00176 -3.08641 D7 1.05465 0.00000 -0.00204 0.00025 -0.00179 1.05286 D8 -3.12069 0.00001 -0.00159 0.00065 -0.00094 -3.12162 D9 -0.99531 -0.00001 -0.00210 0.00045 -0.00165 -0.99696 D10 1.28316 0.00000 -0.00055 -0.00306 -0.00361 1.27955 D11 -1.89812 0.00000 0.00035 -0.00338 -0.00303 -1.90114 D12 -2.87177 0.00000 -0.00028 -0.00260 -0.00288 -2.87465 D13 0.23014 0.00000 0.00062 -0.00292 -0.00230 0.22785 D14 -0.76297 -0.00002 -0.00034 -0.00305 -0.00339 -0.76636 D15 2.33894 -0.00003 0.00057 -0.00337 -0.00280 2.33613 D16 -3.13592 -0.00002 -0.00319 -0.00091 -0.00411 -3.14003 D17 1.08936 -0.00004 -0.00326 -0.00107 -0.00432 1.08504 D18 -1.00533 -0.00003 -0.00337 -0.00085 -0.00422 -1.00956 D19 -0.06172 -0.00001 -0.00080 -0.00262 -0.00342 -0.06514 D20 -2.09888 -0.00003 -0.00078 -0.00275 -0.00353 -2.10241 D21 2.06575 -0.00003 -0.00109 -0.00271 -0.00380 2.06195 D22 3.11926 -0.00001 -0.00174 -0.00232 -0.00405 3.11520 D23 1.08210 -0.00003 -0.00172 -0.00244 -0.00416 1.07793 D24 -1.03646 -0.00003 -0.00203 -0.00241 -0.00443 -1.04090 D25 -1.07120 0.00004 0.00360 0.00215 0.00575 -1.06545 D26 2.03286 0.00004 0.00450 0.00185 0.00635 2.03921 D27 1.03833 -0.00001 -0.00030 -0.00085 -0.00115 1.03719 D28 3.11728 -0.00001 0.00011 -0.00076 -0.00065 3.11663 D29 -1.07038 0.00000 0.00011 -0.00082 -0.00070 -1.07109 D30 -3.13215 0.00000 -0.00046 -0.00082 -0.00128 -3.13343 D31 -1.05320 0.00001 -0.00006 -0.00073 -0.00078 -1.05399 D32 1.04232 0.00001 -0.00005 -0.00079 -0.00084 1.04148 D33 -1.08502 0.00000 -0.00051 -0.00082 -0.00133 -1.08636 D34 0.99393 0.00000 -0.00010 -0.00073 -0.00084 0.99309 D35 3.08945 0.00001 -0.00010 -0.00079 -0.00089 3.08856 D36 -1.58493 -0.00001 -0.00553 -0.00278 -0.00831 -1.59323 D37 -1.30687 0.00001 0.00757 0.00468 0.01225 -1.29462 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.022660 0.001800 NO RMS Displacement 0.005168 0.001200 NO Predicted change in Energy=-1.200109D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.074818 0.677007 1.211765 2 1 0 -1.925947 -0.053063 2.006699 3 1 0 -1.872137 1.671007 1.606351 4 1 0 -3.113215 0.632662 0.885941 5 6 0 -1.139743 0.398266 0.042601 6 1 0 -1.286423 1.143300 -0.743789 7 6 0 0.301913 0.420127 0.442339 8 1 0 -1.227712 -0.906656 -2.286816 9 6 0 0.948441 -0.663012 1.238119 10 1 0 0.186538 -1.393002 1.511731 11 1 0 1.346104 -0.245325 2.168517 12 6 0 2.083675 -1.353052 0.474947 13 1 0 2.856081 -0.632630 0.203297 14 1 0 2.549221 -2.119827 1.093107 15 1 0 1.705920 -1.825106 -0.431160 16 8 0 -1.544874 -0.885851 -0.435377 17 8 0 -0.725288 -1.247477 -1.538981 18 1 0 1.717098 0.741788 -1.633076 19 8 0 1.059741 1.425674 0.038135 20 8 0 1.131729 1.487988 -1.457905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089535 0.000000 3 H 1.088491 1.770760 0.000000 4 H 1.089217 1.770853 1.771278 0.000000 5 C 1.522828 2.163214 2.145130 2.158878 0.000000 6 H 2.159441 3.066833 2.478849 2.500788 1.093161 7 C 2.511345 2.763059 2.765161 3.450370 1.496209 8 H 3.932639 4.432880 4.713425 3.998876 2.671468 9 C 3.307030 3.037246 3.679524 4.277832 2.629846 10 H 3.080365 2.550102 3.692593 3.922154 2.669458 11 H 3.669984 3.281687 3.787536 4.722434 3.333641 12 C 4.685841 4.484786 5.106216 5.578497 3.693841 13 H 5.200570 5.143535 5.443468 6.139989 4.129792 14 H 5.405378 5.013312 5.846559 6.299389 4.588335 15 H 4.822215 4.719508 5.401550 5.567714 3.642202 16 O 2.331618 2.608158 3.288354 2.551755 1.428828 17 O 3.618214 3.929383 4.441387 3.888105 2.319837 18 H 4.740880 5.210713 4.923407 5.448787 3.329781 19 O 3.429777 3.869915 3.333976 4.331421 2.427616 20 O 4.250503 4.871109 4.294924 4.923896 2.932337 6 7 8 9 10 6 H 0.000000 7 C 2.110140 0.000000 8 H 2.566457 3.398292 0.000000 9 C 3.490751 1.491460 4.149719 0.000000 10 H 3.699974 2.108162 4.082351 1.090067 0.000000 11 H 4.164133 2.124347 5.187666 1.094641 1.758728 12 C 4.367453 2.513941 4.334960 1.532103 2.162324 13 H 4.605566 2.772943 4.790941 2.170454 3.068653 14 H 5.360444 3.453297 5.211611 2.169294 2.507149 15 H 4.226498 2.788424 3.590711 2.170421 2.504010 16 O 2.068664 2.426229 1.878524 3.011124 2.654471 17 O 2.581282 2.785978 0.963247 3.294731 3.187389 18 H 3.158034 2.532501 3.437535 3.287560 4.097530 19 O 2.489101 1.322426 4.009688 2.411422 3.298318 20 O 2.544844 2.332348 3.462423 3.453830 4.244081 11 12 13 14 15 11 H 0.000000 12 C 2.153891 0.000000 13 H 2.508411 1.090602 0.000000 14 H 2.473410 1.089404 1.760023 0.000000 15 H 3.063249 1.089295 1.774093 1.766751 0.000000 16 O 3.943132 3.770057 4.454260 4.540988 3.383767 17 O 4.363544 3.457937 4.029861 4.290839 2.733441 18 H 3.945141 2.994410 2.560971 4.038978 2.834373 19 O 2.722640 2.993419 2.736920 3.987743 3.347440 20 O 4.025080 3.565617 3.198438 4.640396 3.515749 16 17 18 19 20 16 O 0.000000 17 O 1.421421 0.000000 18 H 3.837207 3.151393 0.000000 19 O 3.514453 3.580413 1.921657 0.000000 20 O 3.720871 3.307242 0.964446 1.499067 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.161599 0.133034 -1.294249 2 1 0 2.020703 -0.836088 -1.771781 3 1 0 2.010671 0.914741 -2.036522 4 1 0 3.183205 0.194179 -0.921452 5 6 0 1.169059 0.321250 -0.154757 6 1 0 1.308650 1.301165 0.309226 7 6 0 -0.252889 0.218866 -0.608877 8 1 0 1.113304 -0.033824 2.492422 9 6 0 -0.903052 -1.070151 -0.983280 10 1 0 -0.156422 -1.862547 -0.929443 11 1 0 -1.246400 -1.018311 -2.021386 12 6 0 -2.092841 -1.410478 -0.079997 13 1 0 -2.850212 -0.627518 -0.132685 14 1 0 -2.558648 -2.343080 -0.396348 15 1 0 -1.770260 -1.521461 0.954502 16 8 0 1.508450 -0.702791 0.782102 17 8 0 0.631068 -0.617764 1.897184 18 1 0 -1.741796 1.307546 1.126487 19 8 0 -0.991262 1.315444 -0.642524 20 8 0 -1.123763 1.926369 0.719980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7013478 1.2651473 1.2094516 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 510.8387724255 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 = 510.8265836950 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.95D-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-14-b044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.010823 -0.000912 0.000282 Ang= 1.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7626 S= 0.5063 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) = -497.844170645 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7626 S= 0.5063 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7626, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027132 -0.000009922 -0.000022372 2 1 -0.000005425 -0.000009920 0.000017922 3 1 0.000008798 0.000015176 0.000005687 4 1 -0.000021167 -0.000005706 -0.000001287 5 6 -0.000083603 -0.000060484 -0.000069150 6 1 0.000009755 0.000026343 -0.000010100 7 6 0.000079724 0.000142572 0.000011890 8 1 -0.000041097 0.000033593 -0.000044437 9 6 -0.000048386 -0.000053981 0.000046704 10 1 -0.000001381 -0.000004311 0.000020799 11 1 0.000031310 0.000020359 -0.000013682 12 6 -0.000040025 -0.000032189 -0.000032647 13 1 0.000027407 0.000014118 0.000001028 14 1 0.000021568 -0.000015330 0.000015411 15 1 0.000019848 -0.000004324 0.000006052 16 8 0.000022401 -0.000034056 -0.000031670 17 8 0.000004463 -0.000001710 0.000077452 18 1 0.000047131 -0.000033037 -0.000026783 19 8 -0.000792418 -0.000701398 0.016136948 20 8 0.000733965 0.000714209 -0.016087764 ------------------------------------------------------------------- Cartesian Forces: Max 0.016136948 RMS 0.002948063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016151229 RMS 0.001731773 Search for a local minimum. Step number 10 out of a maximum of 97 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 2 3 4 5 6 7 8 9 10 DE= -2.27D-06 DEPred=-1.20D-06 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 8.4853D-01 6.9004D-02 Trust test= 1.89D+00 RLast= 2.30D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00215 0.00277 0.00331 0.00649 Eigenvalues --- 0.00706 0.00978 0.01175 0.01972 0.04183 Eigenvalues --- 0.04916 0.05405 0.05506 0.05554 0.05566 Eigenvalues --- 0.05687 0.05869 0.08208 0.09397 0.12824 Eigenvalues --- 0.15674 0.15992 0.16006 0.16007 0.16051 Eigenvalues --- 0.16152 0.16333 0.17221 0.18520 0.19441 Eigenvalues --- 0.22448 0.23063 0.23976 0.25393 0.27720 Eigenvalues --- 0.28477 0.30169 0.31908 0.33244 0.33669 Eigenvalues --- 0.34047 0.34096 0.34151 0.34215 0.34251 Eigenvalues --- 0.34282 0.34490 0.37143 0.38855 0.44985 Eigenvalues --- 0.52475 0.57789 0.609191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.39048922D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35794 -0.43369 0.00131 0.05885 0.01559 Iteration 1 RMS(Cart)= 0.00339693 RMS(Int)= 0.00000504 Iteration 2 RMS(Cart)= 0.00000643 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05892 0.00002 0.00002 0.00000 0.00002 2.05894 R2 2.05695 0.00002 0.00000 0.00000 0.00000 2.05695 R3 2.05832 0.00002 -0.00001 0.00000 -0.00001 2.05831 R4 2.87773 -0.00001 0.00002 -0.00004 -0.00002 2.87770 R5 2.06577 0.00002 -0.00003 -0.00005 -0.00008 2.06569 R6 2.82743 0.00010 0.00007 0.00006 0.00012 2.82755 R7 2.70009 0.00001 -0.00012 0.00010 -0.00001 2.70008 R8 2.81845 0.00008 0.00006 0.00007 0.00013 2.81858 R9 2.49902 -0.00003 0.00004 0.00005 0.00009 2.49911 R10 1.82027 0.00007 -0.00003 -0.00004 -0.00007 1.82020 R11 2.05993 0.00001 0.00000 -0.00001 -0.00001 2.05992 R12 2.06857 0.00001 -0.00004 -0.00003 -0.00007 2.06850 R13 2.89526 0.00005 0.00009 0.00007 0.00016 2.89542 R14 2.06094 0.00003 0.00000 0.00001 0.00001 2.06095 R15 2.05867 0.00003 0.00001 0.00002 0.00003 2.05870 R16 2.05847 -0.00001 0.00000 -0.00008 -0.00009 2.05838 R17 2.68610 -0.00006 -0.00036 0.00002 -0.00035 2.68575 R18 1.82254 0.00006 0.00002 -0.00002 0.00000 1.82254 R19 2.83283 0.01615 0.00000 0.00000 0.00000 2.83283 A1 1.89861 0.00000 -0.00008 -0.00005 -0.00013 1.89848 A2 1.89783 -0.00001 0.00000 -0.00002 -0.00002 1.89781 A3 1.93222 0.00001 -0.00004 0.00011 0.00007 1.93230 A4 1.89984 0.00000 0.00003 0.00002 0.00005 1.89989 A5 1.90830 -0.00001 -0.00004 -0.00006 -0.00011 1.90819 A6 1.92652 0.00001 0.00014 0.00000 0.00013 1.92666 A7 1.92321 0.00001 0.00008 -0.00001 0.00007 1.92328 A8 1.96477 -0.00004 -0.00016 -0.00020 -0.00036 1.96441 A9 1.82062 0.00000 0.00018 -0.00002 0.00016 1.82078 A10 1.88759 0.00000 0.00005 0.00006 0.00011 1.88770 A11 1.91115 -0.00001 -0.00006 0.00008 0.00002 1.91118 A12 1.95596 0.00003 -0.00009 0.00009 0.00000 1.95596 A13 2.15271 -0.00003 0.00017 0.00007 0.00025 2.15295 A14 2.07329 0.00001 0.00014 0.00024 0.00038 2.07367 A15 2.05655 0.00001 -0.00030 -0.00026 -0.00057 2.05599 A16 1.89365 0.00000 0.00017 0.00012 0.00029 1.89394 A17 1.91120 -0.00002 -0.00007 -0.00020 -0.00027 1.91093 A18 1.96330 0.00004 -0.00014 0.00018 0.00004 1.96334 A19 1.87141 0.00001 0.00004 0.00005 0.00009 1.87150 A20 1.91911 -0.00002 -0.00004 -0.00001 -0.00005 1.91906 A21 1.90293 -0.00002 0.00003 -0.00013 -0.00010 1.90283 A22 1.92980 0.00000 -0.00006 -0.00004 -0.00010 1.92970 A23 1.92944 0.00000 0.00012 -0.00003 0.00009 1.92952 A24 1.93111 0.00003 0.00001 0.00021 0.00022 1.93133 A25 1.87929 -0.00001 -0.00002 -0.00007 -0.00008 1.87921 A26 1.90147 -0.00001 -0.00002 -0.00009 -0.00011 1.90135 A27 1.89145 -0.00001 -0.00003 0.00001 -0.00002 1.89142 A28 1.90169 -0.00002 0.00003 -0.00009 -0.00006 1.90162 A29 1.78443 -0.00003 0.00020 -0.00045 -0.00025 1.78418 A30 1.94353 0.00004 0.00012 0.00025 0.00037 1.94390 A31 1.75000 0.00003 0.00012 0.00011 0.00023 1.75023 D1 -3.12805 0.00001 -0.00063 -0.00021 -0.00084 -3.12889 D2 -1.01935 -0.00001 -0.00062 -0.00027 -0.00090 -1.02025 D3 1.10531 0.00001 -0.00070 -0.00029 -0.00099 1.10432 D4 -1.03659 0.00000 -0.00079 -0.00024 -0.00103 -1.03762 D5 1.07211 -0.00001 -0.00078 -0.00030 -0.00108 1.07103 D6 -3.08641 0.00001 -0.00086 -0.00032 -0.00118 -3.08759 D7 1.05286 0.00001 -0.00069 -0.00026 -0.00095 1.05191 D8 -3.12162 -0.00001 -0.00068 -0.00033 -0.00100 -3.12263 D9 -0.99696 0.00001 -0.00076 -0.00034 -0.00110 -0.99806 D10 1.27955 -0.00001 0.00070 -0.00082 -0.00013 1.27942 D11 -1.90114 0.00000 0.00103 0.00063 0.00166 -1.89948 D12 -2.87465 -0.00002 0.00073 -0.00092 -0.00019 -2.87484 D13 0.22785 -0.00001 0.00106 0.00054 0.00160 0.22945 D14 -0.76636 0.00000 0.00063 -0.00072 -0.00009 -0.76645 D15 2.33613 0.00000 0.00097 0.00074 0.00170 2.33784 D16 -3.14003 -0.00001 -0.00188 -0.00199 -0.00388 3.13928 D17 1.08504 -0.00002 -0.00204 -0.00201 -0.00406 1.08098 D18 -1.00956 -0.00004 -0.00201 -0.00220 -0.00421 -1.01377 D19 -0.06514 -0.00002 -0.00201 -0.00197 -0.00398 -0.06911 D20 -2.10241 -0.00002 -0.00212 -0.00199 -0.00411 -2.10651 D21 2.06195 -0.00001 -0.00203 -0.00179 -0.00382 2.05813 D22 3.11520 -0.00002 -0.00235 -0.00342 -0.00577 3.10943 D23 1.07793 -0.00003 -0.00246 -0.00344 -0.00590 1.07203 D24 -1.04090 -0.00001 -0.00236 -0.00325 -0.00561 -1.04651 D25 -1.06545 0.00001 0.00043 0.00130 0.00173 -1.06371 D26 2.03921 0.00002 0.00076 0.00269 0.00344 2.04265 D27 1.03719 -0.00001 0.00000 -0.00053 -0.00052 1.03666 D28 3.11663 -0.00002 0.00002 -0.00065 -0.00063 3.11600 D29 -1.07109 -0.00001 0.00006 -0.00052 -0.00046 -1.07155 D30 -3.13343 0.00001 0.00010 -0.00027 -0.00017 -3.13360 D31 -1.05399 0.00000 0.00012 -0.00040 -0.00028 -1.05426 D32 1.04148 0.00001 0.00016 -0.00027 -0.00010 1.04138 D33 -1.08636 0.00001 0.00015 -0.00029 -0.00014 -1.08650 D34 0.99309 0.00000 0.00017 -0.00042 -0.00025 0.99284 D35 3.08856 0.00000 0.00021 -0.00029 -0.00008 3.08848 D36 -1.59323 0.00001 -0.00259 0.00021 -0.00238 -1.59562 D37 -1.29462 -0.00002 0.00162 -0.00357 -0.00195 -1.29656 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.012480 0.001800 NO RMS Displacement 0.003398 0.001200 NO Predicted change in Energy=-4.482197D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.074467 0.676004 1.210582 2 1 0 -1.926103 -0.054084 2.005608 3 1 0 -1.871640 1.669906 1.605339 4 1 0 -3.112753 0.631931 0.884389 5 6 0 -1.138890 0.397199 0.041852 6 1 0 -1.285658 1.141713 -0.744954 7 6 0 0.302555 0.420200 0.442536 8 1 0 -1.232782 -0.908195 -2.287927 9 6 0 0.949572 -0.661891 1.239467 10 1 0 0.187585 -1.390383 1.516796 11 1 0 1.349970 -0.242186 2.167737 12 6 0 2.082329 -1.355198 0.475402 13 1 0 2.854713 -0.636205 0.199910 14 1 0 2.548780 -2.120662 1.094528 15 1 0 1.702148 -1.829401 -0.428511 16 8 0 -1.542897 -0.887437 -0.435661 17 8 0 -0.726101 -1.246578 -1.541906 18 1 0 1.718473 0.748392 -1.633058 19 8 0 1.059958 1.426843 0.040110 20 8 0 1.131514 1.492847 -1.455793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089545 0.000000 3 H 1.088491 1.770685 0.000000 4 H 1.089212 1.770843 1.771305 0.000000 5 C 1.522815 2.163261 2.145041 2.158959 0.000000 6 H 2.159450 3.066870 2.479161 2.500582 1.093117 7 C 2.511088 2.763161 2.764236 3.450274 1.496275 8 H 3.931626 4.432227 4.712989 3.996231 2.672216 9 C 3.306903 3.037418 3.678367 4.278147 2.630138 10 H 3.079059 2.548001 3.689664 3.921980 2.670289 11 H 3.672327 3.285472 3.788292 4.725141 3.335059 12 C 4.684573 4.483520 5.105084 5.577170 3.692575 13 H 5.200016 5.143502 5.443510 6.139001 4.128168 14 H 5.404556 5.012524 5.845465 6.298721 4.587664 15 H 4.819388 4.716025 5.399413 5.564633 3.640122 16 O 2.331744 2.607895 3.288428 2.552540 1.428822 17 O 3.618094 3.930255 4.441091 3.887391 2.319631 18 H 4.741088 5.212177 4.921922 5.449022 3.330642 19 O 3.429050 3.869482 3.332160 4.330844 2.427983 20 O 4.249129 4.870659 4.291948 4.922543 2.932254 6 7 8 9 10 6 H 0.000000 7 C 2.110245 0.000000 8 H 2.566258 3.402546 0.000000 9 C 3.491013 1.491527 4.155218 0.000000 10 H 3.701009 2.108427 4.089726 1.090062 0.000000 11 H 4.164791 2.124183 5.192987 1.094603 1.758755 12 C 4.366597 2.514103 4.338866 1.532190 2.162358 13 H 4.603959 2.772791 4.792800 2.170461 3.068639 14 H 5.360010 3.453492 5.216445 2.169444 2.507361 15 H 4.225475 2.788958 3.594421 2.170622 2.504168 16 O 2.068643 2.426281 1.878161 3.011532 2.656993 17 O 2.579180 2.788241 0.963211 3.299360 3.195491 18 H 3.157251 2.533894 3.447179 3.291125 4.103602 19 O 2.489888 1.322474 4.016070 2.411111 3.298242 20 O 2.543877 2.332680 3.470928 3.455492 4.247387 11 12 13 14 15 11 H 0.000000 12 C 2.153867 0.000000 13 H 2.508355 1.090608 0.000000 14 H 2.473378 1.089417 1.759986 0.000000 15 H 3.063297 1.089250 1.773989 1.766711 0.000000 16 O 3.944960 3.767107 4.450398 4.539179 3.379004 17 O 4.368103 3.459568 4.028487 4.294142 2.734177 18 H 3.945007 3.000514 2.562795 4.044825 2.845384 19 O 2.719662 2.995743 2.739133 3.989133 3.351886 20 O 4.023435 3.570003 3.200567 4.644376 3.523955 16 17 18 19 20 16 O 0.000000 17 O 1.421237 0.000000 18 H 3.840082 3.156605 0.000000 19 O 3.515268 3.583289 1.921829 0.000000 20 O 3.722753 3.310981 0.964446 1.499067 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.158465 0.140615 -1.296567 2 1 0 2.017505 -0.825946 -1.779266 3 1 0 2.005385 0.926242 -2.034246 4 1 0 3.180741 0.200572 -0.925433 5 6 0 1.167849 0.321736 -0.154271 6 1 0 1.308035 1.298771 0.315471 7 6 0 -0.254753 0.221899 -0.607122 8 1 0 1.123964 -0.048603 2.491794 9 6 0 -0.905512 -1.064760 -0.988793 10 1 0 -0.158095 -1.857028 -0.945033 11 1 0 -1.253911 -1.004576 -2.024724 12 6 0 -2.090822 -1.413500 -0.082688 13 1 0 -2.848870 -0.630570 -0.125231 14 1 0 -2.557687 -2.343662 -0.404658 15 1 0 -1.763479 -1.532956 0.949321 16 8 0 1.508676 -0.708001 0.775788 17 8 0 0.636467 -0.626437 1.894946 18 1 0 -1.740899 1.306252 1.135339 19 8 0 -0.993201 1.318645 -0.635034 20 8 0 -1.122448 1.925239 0.729715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6991386 1.2653131 1.2089522 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 510.7594080554 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 = 510.7472281822 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.95D-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-14-b044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002466 -0.000929 -0.000178 Ang= -0.30 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7626 S= 0.5063 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) = -497.844170654 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7626 S= 0.5063 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7626, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014134 -0.000010101 -0.000007485 2 1 -0.000004009 -0.000010930 0.000010824 3 1 0.000002474 0.000019006 0.000006271 4 1 -0.000023067 -0.000006724 -0.000006098 5 6 -0.000030137 -0.000074783 -0.000034640 6 1 -0.000000412 0.000033483 -0.000016843 7 6 0.000113011 0.000098335 0.000014761 8 1 -0.000036392 0.000031216 -0.000077009 9 6 -0.000044565 -0.000040123 -0.000000740 10 1 -0.000008999 0.000000355 0.000002316 11 1 0.000030080 0.000017970 -0.000001685 12 6 -0.000040229 -0.000024851 -0.000021802 13 1 0.000030233 0.000015486 -0.000000374 14 1 0.000014539 -0.000008074 0.000028685 15 1 -0.000006058 0.000004415 -0.000018623 16 8 -0.000054220 0.000030737 0.000065552 17 8 0.000104112 -0.000031929 0.000029350 18 1 0.000032181 -0.000044403 0.000001717 19 8 -0.000809256 -0.000738050 0.016036771 20 8 0.000716580 0.000738965 -0.016010950 ------------------------------------------------------------------- Cartesian Forces: Max 0.016036771 RMS 0.002932188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016045006 RMS 0.001720390 Search for a local minimum. Step number 11 out of a maximum of 97 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 2 3 4 5 6 7 8 9 10 11 DE= -9.13D-09 DEPred=-4.48D-07 R= 2.04D-02 Trust test= 2.04D-02 RLast= 1.55D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00139 0.00202 0.00245 0.00316 0.00500 Eigenvalues --- 0.00672 0.01029 0.01543 0.01994 0.04176 Eigenvalues --- 0.04892 0.05431 0.05501 0.05534 0.05569 Eigenvalues --- 0.05694 0.05865 0.08282 0.09386 0.12832 Eigenvalues --- 0.15595 0.15993 0.16005 0.16028 0.16060 Eigenvalues --- 0.16157 0.16360 0.17645 0.18695 0.19528 Eigenvalues --- 0.22447 0.23306 0.24083 0.25721 0.28313 Eigenvalues --- 0.29490 0.30961 0.32299 0.33123 0.33652 Eigenvalues --- 0.34063 0.34111 0.34168 0.34250 0.34284 Eigenvalues --- 0.34302 0.34508 0.36203 0.39806 0.45928 Eigenvalues --- 0.52542 0.58934 0.592051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.25644606D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86250 0.74945 -1.13692 0.54005 -0.01506 Iteration 1 RMS(Cart)= 0.00242354 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05894 0.00002 0.00004 0.00000 0.00003 2.05897 R2 2.05695 0.00002 0.00005 -0.00001 0.00004 2.05699 R3 2.05831 0.00002 0.00004 0.00001 0.00004 2.05835 R4 2.87770 0.00001 0.00002 -0.00003 -0.00001 2.87769 R5 2.06569 0.00003 0.00005 0.00001 0.00005 2.06575 R6 2.82755 0.00003 0.00016 0.00000 0.00016 2.82771 R7 2.70008 -0.00003 -0.00009 0.00010 0.00001 2.70009 R8 2.81858 0.00001 0.00022 -0.00015 0.00007 2.81865 R9 2.49911 -0.00008 -0.00003 -0.00008 -0.00011 2.49900 R10 1.82020 0.00009 0.00007 0.00004 0.00011 1.82032 R11 2.05992 0.00001 0.00002 -0.00002 0.00000 2.05992 R12 2.06850 0.00002 0.00003 -0.00003 0.00000 2.06850 R13 2.89542 0.00001 0.00007 0.00002 0.00010 2.89551 R14 2.06095 0.00003 0.00003 0.00005 0.00008 2.06103 R15 2.05870 0.00003 0.00006 0.00001 0.00007 2.05877 R16 2.05838 0.00002 0.00002 -0.00004 -0.00002 2.05836 R17 2.68575 0.00007 -0.00019 0.00020 0.00001 2.68576 R18 1.82254 0.00005 0.00006 0.00002 0.00008 1.82262 R19 2.83283 0.01605 0.00000 0.00000 0.00000 2.83283 A1 1.89848 0.00000 -0.00003 -0.00001 -0.00004 1.89844 A2 1.89781 -0.00001 -0.00002 -0.00005 -0.00007 1.89774 A3 1.93230 0.00001 -0.00006 0.00013 0.00008 1.93237 A4 1.89989 0.00000 0.00003 -0.00001 0.00001 1.89990 A5 1.90819 0.00000 0.00000 0.00000 0.00000 1.90819 A6 1.92666 0.00000 0.00009 -0.00006 0.00002 1.92668 A7 1.92328 0.00000 0.00008 -0.00009 -0.00001 1.92327 A8 1.96441 0.00003 -0.00002 -0.00003 -0.00006 1.96435 A9 1.82078 0.00001 0.00010 -0.00001 0.00009 1.82086 A10 1.88770 -0.00001 0.00001 -0.00008 -0.00007 1.88763 A11 1.91118 0.00001 -0.00011 0.00016 0.00005 1.91123 A12 1.95596 -0.00003 -0.00005 0.00005 0.00000 1.95596 A13 2.15295 -0.00005 -0.00009 -0.00006 -0.00015 2.15280 A14 2.07367 -0.00002 -0.00003 0.00017 0.00014 2.07381 A15 2.05599 0.00006 0.00010 -0.00013 -0.00002 2.05597 A16 1.89394 0.00000 0.00015 -0.00007 0.00007 1.89401 A17 1.91093 0.00000 -0.00002 -0.00015 -0.00017 1.91076 A18 1.96334 0.00001 -0.00003 0.00012 0.00009 1.96343 A19 1.87150 0.00001 -0.00001 0.00017 0.00016 1.87166 A20 1.91906 -0.00001 -0.00003 0.00001 -0.00002 1.91904 A21 1.90283 -0.00001 -0.00005 -0.00007 -0.00012 1.90270 A22 1.92970 0.00001 -0.00001 -0.00002 -0.00003 1.92967 A23 1.92952 -0.00002 0.00009 -0.00017 -0.00007 1.92945 A24 1.93133 0.00000 -0.00005 0.00022 0.00017 1.93151 A25 1.87921 0.00000 -0.00004 -0.00009 -0.00013 1.87907 A26 1.90135 0.00000 0.00001 -0.00003 -0.00003 1.90133 A27 1.89142 0.00001 0.00000 0.00009 0.00008 1.89151 A28 1.90162 -0.00007 -0.00025 0.00027 0.00003 1.90165 A29 1.78418 0.00002 0.00018 -0.00003 0.00014 1.78432 A30 1.94390 -0.00007 -0.00002 0.00001 -0.00001 1.94389 A31 1.75023 -0.00002 0.00000 0.00006 0.00006 1.75029 D1 -3.12889 0.00000 0.00021 -0.00003 0.00018 -3.12872 D2 -1.02025 0.00001 0.00026 -0.00021 0.00005 -1.02020 D3 1.10432 -0.00001 0.00024 -0.00017 0.00007 1.10440 D4 -1.03762 0.00000 0.00013 0.00004 0.00017 -1.03744 D5 1.07103 0.00001 0.00018 -0.00014 0.00004 1.07107 D6 -3.08759 -0.00001 0.00016 -0.00009 0.00007 -3.08752 D7 1.05191 0.00001 0.00021 -0.00001 0.00020 1.05211 D8 -3.12263 0.00001 0.00026 -0.00019 0.00007 -3.12256 D9 -0.99806 -0.00001 0.00025 -0.00015 0.00010 -0.99797 D10 1.27942 0.00001 -0.00069 -0.00020 -0.00089 1.27853 D11 -1.89948 -0.00001 -0.00103 -0.00075 -0.00178 -1.90126 D12 -2.87484 0.00001 -0.00060 -0.00038 -0.00098 -2.87582 D13 0.22945 -0.00001 -0.00094 -0.00094 -0.00187 0.22757 D14 -0.76645 0.00000 -0.00076 -0.00020 -0.00096 -0.76741 D15 2.33784 -0.00002 -0.00110 -0.00075 -0.00186 2.33598 D16 3.13928 0.00001 -0.00043 0.00007 -0.00036 3.13892 D17 1.08098 0.00001 -0.00052 0.00010 -0.00042 1.08056 D18 -1.01377 0.00004 -0.00042 0.00005 -0.00037 -1.01414 D19 -0.06911 -0.00002 -0.00168 -0.00186 -0.00354 -0.07265 D20 -2.10651 -0.00003 -0.00173 -0.00194 -0.00367 -2.11019 D21 2.05813 -0.00003 -0.00164 -0.00182 -0.00345 2.05468 D22 3.10943 0.00000 -0.00134 -0.00132 -0.00266 3.10678 D23 1.07203 -0.00001 -0.00139 -0.00140 -0.00279 1.06924 D24 -1.04651 -0.00001 -0.00130 -0.00128 -0.00257 -1.04908 D25 -1.06371 0.00001 0.00012 0.00135 0.00147 -1.06224 D26 2.04265 -0.00001 -0.00021 0.00083 0.00062 2.04328 D27 1.03666 0.00001 -0.00003 0.00025 0.00022 1.03688 D28 3.11600 0.00000 -0.00003 0.00002 -0.00002 3.11598 D29 -1.07155 0.00000 -0.00001 0.00016 0.00015 -1.07139 D30 -3.13360 0.00000 0.00011 0.00025 0.00036 -3.13324 D31 -1.05426 -0.00001 0.00011 0.00001 0.00012 -1.05414 D32 1.04138 0.00000 0.00014 0.00016 0.00029 1.04167 D33 -1.08650 0.00001 0.00004 0.00042 0.00046 -1.08603 D34 0.99284 0.00000 0.00004 0.00019 0.00023 0.99307 D35 3.08848 0.00001 0.00007 0.00033 0.00040 3.08888 D36 -1.59562 0.00000 -0.00051 0.00120 0.00068 -1.59493 D37 -1.29656 0.00001 0.00019 0.00003 0.00021 -1.29635 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.007685 0.001800 NO RMS Displacement 0.002424 0.001200 NO Predicted change in Energy=-2.482253D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.074566 0.674543 1.210475 2 1 0 -1.925797 -0.055805 2.005210 3 1 0 -1.872753 1.668441 1.605824 4 1 0 -3.112754 0.629666 0.884005 5 6 0 -1.138424 0.397225 0.041851 6 1 0 -1.285553 1.142149 -0.744539 7 6 0 0.302949 0.421299 0.443045 8 1 0 -1.230613 -0.906067 -2.288984 9 6 0 0.950230 -0.660267 1.240548 10 1 0 0.187911 -1.387269 1.520862 11 1 0 1.353254 -0.239246 2.167085 12 6 0 2.080535 -1.356506 0.475420 13 1 0 2.853441 -0.639045 0.197244 14 1 0 2.547192 -2.121468 1.095074 15 1 0 1.698084 -1.831761 -0.426969 16 8 0 -1.541096 -0.887487 -0.436606 17 8 0 -0.723947 -1.245001 -1.543125 18 1 0 1.717307 0.748505 -1.633673 19 8 0 1.060187 1.427673 0.039833 20 8 0 1.130716 1.493238 -1.456138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089562 0.000000 3 H 1.088514 1.770691 0.000000 4 H 1.089234 1.770830 1.771349 0.000000 5 C 1.522809 2.163324 2.145050 2.158988 0.000000 6 H 2.159462 3.066941 2.479111 2.500691 1.093146 7 C 2.511106 2.763204 2.764253 3.450346 1.496359 8 H 3.931513 4.432418 4.712744 3.996096 2.672051 9 C 3.306359 3.036711 3.677708 4.277720 2.630140 10 H 3.076721 2.544632 3.686586 3.920204 2.670404 11 H 3.674243 3.288165 3.789644 4.727211 3.336191 12 C 4.682983 4.481382 5.104567 5.575130 3.691240 13 H 5.199751 5.142960 5.444768 6.138139 4.127104 14 H 5.402929 5.010284 5.844672 6.296688 4.586595 15 H 4.816189 4.711903 5.397642 5.560705 3.637850 16 O 2.331824 2.608094 3.288507 2.552621 1.428828 17 O 3.618167 3.930562 4.441146 3.887381 2.319665 18 H 4.740564 5.211582 4.922312 5.448147 3.329561 19 O 3.429910 3.870338 3.333532 4.331614 2.428110 20 O 4.249109 4.870600 4.292684 4.922303 2.931590 6 7 8 9 10 6 H 0.000000 7 C 2.110289 0.000000 8 H 2.565837 3.402601 0.000000 9 C 3.491131 1.491565 4.156211 0.000000 10 H 3.701499 2.108516 4.093738 1.090063 0.000000 11 H 4.165226 2.124094 5.193993 1.094604 1.758858 12 C 4.366020 2.514250 4.336880 1.532240 2.162388 13 H 4.603355 2.773042 4.788750 2.170518 3.068690 14 H 5.359599 3.453611 5.215444 2.169461 2.507299 15 H 4.224581 2.789195 3.591835 2.170783 2.504445 16 O 2.068707 2.426357 1.878310 3.011840 2.659122 17 O 2.579075 2.788538 0.963271 3.300548 3.199960 18 H 3.156372 2.533817 3.443439 3.291533 4.105079 19 O 2.489831 1.322415 4.014660 2.411079 3.298214 20 O 2.543225 2.332628 3.467877 3.455760 4.248381 11 12 13 14 15 11 H 0.000000 12 C 2.153820 0.000000 13 H 2.508123 1.090650 0.000000 14 H 2.473349 1.089452 1.759962 0.000000 15 H 3.063353 1.089239 1.773996 1.766785 0.000000 16 O 3.946731 3.764038 4.446960 4.536833 3.374024 17 O 4.369436 3.457178 4.024149 4.292859 2.730628 18 H 3.943849 3.001879 2.562879 4.046172 2.848556 19 O 2.718403 2.997083 2.740778 3.990128 3.353912 20 O 4.022285 3.571291 3.201263 4.645556 3.526573 16 17 18 19 20 16 O 0.000000 17 O 1.421244 0.000000 18 H 3.837529 3.153091 0.000000 19 O 3.514774 3.582189 1.921899 0.000000 20 O 3.721006 3.308368 0.964487 1.499067 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.159041 0.130502 -1.296468 2 1 0 2.017635 -0.839224 -1.772682 3 1 0 2.007204 0.911194 -2.039656 4 1 0 3.181123 0.192072 -0.925001 5 6 0 1.167741 0.320348 -0.156191 6 1 0 1.308341 1.300561 0.306825 7 6 0 -0.254666 0.218586 -0.609505 8 1 0 1.121698 -0.030760 2.492292 9 6 0 -0.905719 -1.070128 -0.983824 10 1 0 -0.157891 -1.861903 -0.938197 11 1 0 -1.256584 -1.014598 -2.019183 12 6 0 -2.088914 -1.415341 -0.073528 13 1 0 -2.847553 -0.633042 -0.118154 14 1 0 -2.555989 -2.347210 -0.390335 15 1 0 -1.759465 -1.529837 0.958361 16 8 0 1.506928 -0.703182 0.781300 17 8 0 0.634230 -0.612784 1.899406 18 1 0 -1.739513 1.313638 1.127251 19 8 0 -0.992870 1.315247 -0.643686 20 8 0 -1.121277 1.930132 0.717428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6984060 1.2657843 1.2097027 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 510.7813767631 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 = 510.7691939511 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.96D-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-14-b044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003261 0.000191 0.000098 Ang= 0.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7626 S= 0.5063 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) = -497.844171337 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7625 S= 0.5063 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7625, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000561 -0.000014579 -0.000000811 2 1 -0.000004430 -0.000002866 0.000000622 3 1 -0.000002059 0.000005978 -0.000001932 4 1 -0.000008941 -0.000003424 -0.000004758 5 6 0.000018995 -0.000029655 -0.000020753 6 1 -0.000006915 0.000010479 -0.000004624 7 6 0.000048281 0.000026696 0.000023909 8 1 -0.000017814 0.000016266 -0.000023405 9 6 -0.000023733 -0.000009209 -0.000006131 10 1 -0.000002013 -0.000000255 -0.000000760 11 1 0.000015347 0.000004259 -0.000003492 12 6 -0.000012968 -0.000021247 -0.000011594 13 1 0.000010412 0.000005888 0.000002364 14 1 0.000004477 0.000001353 0.000016877 15 1 -0.000007736 0.000007071 -0.000009996 16 8 -0.000055321 0.000029870 0.000050140 17 8 0.000071936 -0.000020687 -0.000009318 18 1 0.000003264 -0.000016986 0.000013405 19 8 -0.000779439 -0.000711526 0.016000614 20 8 0.000749215 0.000722575 -0.016010358 ------------------------------------------------------------------- Cartesian Forces: Max 0.016010358 RMS 0.002928511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016033576 RMS 0.001719031 Search for a local minimum. Step number 12 out of a maximum of 97 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 2 3 4 5 6 7 8 9 10 11 12 DE= -6.83D-07 DEPred=-2.48D-07 R= 2.75D+00 Trust test= 2.75D+00 RLast= 8.77D-03 DXMaxT set to 2.52D-01 ITU= 0 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00121 0.00170 0.00245 0.00298 0.00468 Eigenvalues --- 0.00735 0.01034 0.01372 0.01994 0.04203 Eigenvalues --- 0.04946 0.05423 0.05497 0.05507 0.05562 Eigenvalues --- 0.05703 0.05879 0.08391 0.09390 0.12862 Eigenvalues --- 0.15960 0.15980 0.15999 0.16035 0.16057 Eigenvalues --- 0.16168 0.16692 0.17683 0.18965 0.20169 Eigenvalues --- 0.22147 0.22923 0.24354 0.26037 0.28227 Eigenvalues --- 0.29103 0.31233 0.31821 0.33472 0.33824 Eigenvalues --- 0.34061 0.34115 0.34170 0.34201 0.34273 Eigenvalues --- 0.34306 0.34404 0.35733 0.40547 0.46167 Eigenvalues --- 0.52626 0.56047 0.590581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.16695591D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63731 -0.72618 0.43282 -0.54656 0.20261 Iteration 1 RMS(Cart)= 0.00323592 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05897 0.00000 0.00003 -0.00001 0.00002 2.05899 R2 2.05699 0.00001 0.00004 -0.00001 0.00002 2.05702 R3 2.05835 0.00001 0.00003 0.00000 0.00004 2.05839 R4 2.87769 0.00000 0.00000 -0.00001 -0.00002 2.87768 R5 2.06575 0.00001 0.00003 -0.00002 0.00001 2.06576 R6 2.82771 0.00001 0.00013 0.00001 0.00014 2.82785 R7 2.70009 -0.00003 -0.00001 0.00005 0.00004 2.70013 R8 2.81865 -0.00001 0.00013 -0.00007 0.00007 2.81872 R9 2.49900 -0.00002 -0.00005 0.00002 -0.00003 2.49897 R10 1.82032 0.00003 0.00008 0.00001 0.00008 1.82040 R11 2.05992 0.00000 0.00001 -0.00001 0.00000 2.05992 R12 2.06850 0.00000 0.00000 -0.00002 -0.00002 2.06848 R13 2.89551 0.00000 0.00009 0.00002 0.00011 2.89563 R14 2.06103 0.00001 0.00005 0.00002 0.00006 2.06109 R15 2.05877 0.00001 0.00006 0.00000 0.00006 2.05882 R16 2.05836 0.00001 0.00000 -0.00002 -0.00002 2.05834 R17 2.68576 0.00005 -0.00013 0.00022 0.00009 2.68585 R18 1.82262 0.00001 0.00007 0.00000 0.00007 1.82268 R19 2.83283 0.01603 0.00000 0.00000 0.00000 2.83283 A1 1.89844 0.00000 -0.00006 0.00004 -0.00002 1.89842 A2 1.89774 0.00000 -0.00005 -0.00002 -0.00007 1.89766 A3 1.93237 0.00000 0.00002 0.00012 0.00014 1.93252 A4 1.89990 0.00000 0.00002 -0.00003 -0.00001 1.89989 A5 1.90819 0.00000 0.00000 -0.00004 -0.00004 1.90815 A6 1.92668 0.00000 0.00007 -0.00007 -0.00001 1.92668 A7 1.92327 -0.00001 0.00005 -0.00011 -0.00005 1.92322 A8 1.96435 0.00003 -0.00002 0.00008 0.00005 1.96440 A9 1.82086 -0.00001 0.00011 -0.00019 -0.00008 1.82078 A10 1.88763 -0.00001 0.00000 0.00007 0.00007 1.88770 A11 1.91123 0.00001 -0.00004 0.00002 -0.00002 1.91121 A12 1.95596 -0.00001 -0.00009 0.00012 0.00003 1.95599 A13 2.15280 -0.00002 -0.00008 -0.00001 -0.00010 2.15271 A14 2.07381 -0.00001 0.00017 0.00007 0.00024 2.07405 A15 2.05597 0.00003 -0.00011 -0.00006 -0.00017 2.05580 A16 1.89401 0.00000 0.00013 -0.00002 0.00011 1.89412 A17 1.91076 0.00000 -0.00009 -0.00006 -0.00015 1.91062 A18 1.96343 0.00000 -0.00001 0.00013 0.00012 1.96355 A19 1.87166 0.00001 0.00008 0.00008 0.00017 1.87183 A20 1.91904 -0.00001 -0.00004 -0.00005 -0.00009 1.91895 A21 1.90270 0.00000 -0.00006 -0.00009 -0.00015 1.90256 A22 1.92967 0.00000 -0.00003 -0.00002 -0.00006 1.92961 A23 1.92945 -0.00001 0.00002 -0.00012 -0.00010 1.92935 A24 1.93151 -0.00001 0.00007 0.00008 0.00016 1.93166 A25 1.87907 0.00000 -0.00007 -0.00004 -0.00011 1.87896 A26 1.90133 0.00000 -0.00003 0.00000 -0.00003 1.90130 A27 1.89151 0.00001 0.00004 0.00010 0.00014 1.89165 A28 1.90165 -0.00004 -0.00007 0.00002 -0.00005 1.90160 A29 1.78432 -0.00001 0.00019 -0.00034 -0.00015 1.78417 A30 1.94389 -0.00001 0.00004 0.00020 0.00024 1.94414 A31 1.75029 -0.00003 0.00008 -0.00002 0.00006 1.75035 D1 -3.12872 0.00000 0.00003 0.00016 0.00019 -3.12853 D2 -1.02020 0.00000 0.00005 0.00022 0.00027 -1.01993 D3 1.10440 0.00000 -0.00001 0.00029 0.00028 1.10468 D4 -1.03744 0.00000 -0.00002 0.00026 0.00023 -1.03721 D5 1.07107 0.00001 -0.00001 0.00032 0.00031 1.07139 D6 -3.08752 0.00000 -0.00006 0.00039 0.00033 -3.08719 D7 1.05211 0.00000 0.00004 0.00015 0.00019 1.05230 D8 -3.12256 0.00001 0.00005 0.00022 0.00027 -3.12229 D9 -0.99797 0.00000 0.00000 0.00029 0.00028 -0.99768 D10 1.27853 0.00000 -0.00110 -0.00023 -0.00133 1.27720 D11 -1.90126 -0.00001 -0.00179 -0.00034 -0.00213 -1.90339 D12 -2.87582 0.00001 -0.00105 -0.00026 -0.00132 -2.87714 D13 0.22757 0.00000 -0.00174 -0.00037 -0.00212 0.22545 D14 -0.76741 0.00000 -0.00116 -0.00012 -0.00128 -0.76869 D15 2.33598 -0.00001 -0.00185 -0.00023 -0.00208 2.33390 D16 3.13892 0.00000 -0.00073 -0.00031 -0.00105 3.13787 D17 1.08056 0.00001 -0.00083 -0.00010 -0.00093 1.07963 D18 -1.01414 0.00002 -0.00075 -0.00027 -0.00102 -1.01516 D19 -0.07265 -0.00001 -0.00318 -0.00128 -0.00445 -0.07710 D20 -2.11019 -0.00002 -0.00330 -0.00133 -0.00463 -2.11482 D21 2.05468 -0.00002 -0.00315 -0.00127 -0.00442 2.05026 D22 3.10678 0.00000 -0.00250 -0.00117 -0.00367 3.10311 D23 1.06924 -0.00001 -0.00262 -0.00123 -0.00385 1.06539 D24 -1.04908 -0.00001 -0.00247 -0.00116 -0.00363 -1.05272 D25 -1.06224 0.00000 0.00146 0.00036 0.00182 -1.06042 D26 2.04328 -0.00001 0.00081 0.00026 0.00107 2.04434 D27 1.03688 0.00000 0.00004 -0.00020 -0.00016 1.03672 D28 3.11598 0.00000 -0.00006 -0.00034 -0.00040 3.11558 D29 -1.07139 0.00000 0.00005 -0.00024 -0.00019 -1.07158 D30 -3.13324 0.00000 0.00016 -0.00017 -0.00001 -3.13325 D31 -1.05414 0.00000 0.00006 -0.00031 -0.00025 -1.05439 D32 1.04167 0.00000 0.00017 -0.00022 -0.00004 1.04163 D33 -1.08603 0.00000 0.00020 -0.00015 0.00005 -1.08599 D34 0.99307 0.00000 0.00010 -0.00029 -0.00019 0.99288 D35 3.08888 0.00000 0.00021 -0.00020 0.00002 3.08890 D36 -1.59493 0.00000 -0.00059 0.00074 0.00015 -1.59479 D37 -1.29635 0.00002 0.00146 0.00250 0.00396 -1.29239 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.009911 0.001800 NO RMS Displacement 0.003237 0.001200 NO Predicted change in Energy=-2.175670D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.074631 0.672570 1.210132 2 1 0 -1.925385 -0.058073 2.004518 3 1 0 -1.874342 1.666493 1.606226 4 1 0 -3.112614 0.626529 0.883106 5 6 0 -1.137551 0.397330 0.041780 6 1 0 -1.285200 1.142753 -0.744048 7 6 0 0.303667 0.422674 0.443720 8 1 0 -1.228898 -0.903254 -2.290442 9 6 0 0.951261 -0.658166 1.242019 10 1 0 0.188546 -1.383281 1.526107 11 1 0 1.357575 -0.235513 2.166360 12 6 0 2.078442 -1.358197 0.475625 13 1 0 2.851775 -0.642636 0.193631 14 1 0 2.545586 -2.122207 1.096139 15 1 0 1.692984 -1.835151 -0.424571 16 8 0 -1.538611 -0.887436 -0.437946 17 8 0 -0.721373 -1.242494 -1.545249 18 1 0 1.713823 0.747449 -1.634403 19 8 0 1.060799 1.428851 0.039872 20 8 0 1.130450 1.494577 -1.456133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089570 0.000000 3 H 1.088527 1.770698 0.000000 4 H 1.089254 1.770806 1.771368 0.000000 5 C 1.522801 2.163426 2.145024 2.158990 0.000000 6 H 2.159419 3.066991 2.478947 2.500712 1.093152 7 C 2.511202 2.763310 2.764458 3.450448 1.496431 8 H 3.930967 4.432392 4.712135 3.995000 2.671914 9 C 3.305737 3.035887 3.677053 4.277188 2.630166 10 H 3.073814 2.540425 3.682805 3.917964 2.670643 11 H 3.676823 3.291733 3.791657 4.729952 3.337661 12 C 4.680975 4.478668 5.104068 5.572454 3.689540 13 H 5.199280 5.142206 5.446438 6.136782 4.125446 14 H 5.400943 5.007533 5.843818 6.294137 4.585329 15 H 4.812052 4.706493 5.395504 5.555507 3.635022 16 O 2.331758 2.608269 3.288451 2.552402 1.428849 17 O 3.618135 3.931074 4.441097 3.886925 2.319674 18 H 4.738076 5.209073 4.921508 5.444903 3.326034 19 O 3.431092 3.871443 3.335415 4.332683 2.428329 20 O 4.249378 4.870828 4.293760 4.922311 2.931130 6 7 8 9 10 6 H 0.000000 7 C 2.110404 0.000000 8 H 2.565277 3.403305 0.000000 9 C 3.491350 1.491600 4.158298 0.000000 10 H 3.702212 2.108622 4.099466 1.090061 0.000000 11 H 4.165856 2.124011 5.196038 1.094593 1.758956 12 C 4.365368 2.514427 4.335505 1.532299 2.162371 13 H 4.602328 2.773136 4.784395 2.170555 3.068686 14 H 5.359214 3.453733 5.215507 2.169464 2.507294 15 H 4.223690 2.789606 3.589890 2.170937 2.504529 16 O 2.068715 2.426461 1.878274 3.012359 2.662036 17 O 2.578609 2.789174 0.963316 3.302727 3.206400 18 H 3.153274 2.532314 3.437269 3.291057 4.105521 19 O 2.489999 1.322397 4.013949 2.410974 3.298152 20 O 2.542875 2.332807 3.465861 3.456362 4.250060 11 12 13 14 15 11 H 0.000000 12 C 2.153754 0.000000 13 H 2.507996 1.090684 0.000000 14 H 2.473128 1.089483 1.759944 0.000000 15 H 3.063375 1.089227 1.773996 1.766887 0.000000 16 O 3.949090 3.760226 4.442331 4.534175 3.367722 17 O 4.371737 3.454893 4.018821 4.292302 2.726956 18 H 3.941944 3.003150 2.563002 4.047545 2.852008 19 O 2.716640 2.998852 2.742681 3.991279 3.356944 20 O 4.020853 3.573332 3.201932 4.647347 3.530957 16 17 18 19 20 16 O 0.000000 17 O 1.421289 0.000000 18 H 3.831799 3.146110 0.000000 19 O 3.514318 3.581178 1.921963 0.000000 20 O 3.719486 3.305867 0.964523 1.499067 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.159321 0.117518 -1.296824 2 1 0 2.017261 -0.856200 -1.764645 3 1 0 2.008940 0.891826 -2.046972 4 1 0 3.181213 0.181195 -0.925132 5 6 0 1.167400 0.318594 -0.159026 6 1 0 1.308711 1.302796 0.295240 7 6 0 -0.254874 0.214107 -0.612374 8 1 0 1.121048 -0.007771 2.492476 9 6 0 -0.906337 -1.077208 -0.977028 10 1 0 -0.157939 -1.868315 -0.929247 11 1 0 -1.260719 -1.027740 -2.011485 12 6 0 -2.086435 -1.417966 -0.060953 13 1 0 -2.845678 -0.636323 -0.107610 14 1 0 -2.554051 -2.351803 -0.371206 15 1 0 -1.753760 -1.526481 0.970534 16 8 0 1.505044 -0.696793 0.787862 17 8 0 0.632534 -0.594617 1.905157 18 1 0 -1.735256 1.321648 1.118070 19 8 0 -0.992942 1.310555 -0.654722 20 8 0 -1.120163 1.936719 0.701352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6973417 1.2662380 1.2105018 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 510.7961225376 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 = 510.7839358270 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.96D-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-14-b044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004274 0.000070 0.000064 Ang= 0.49 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7625 S= 0.5063 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) = -497.844171978 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7625 S= 0.5063 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7625, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007556 -0.000000661 0.000012261 2 1 -0.000002701 0.000003310 -0.000007426 3 1 -0.000005888 -0.000002690 -0.000001634 4 1 0.000004622 -0.000000919 -0.000004990 5 6 0.000031452 -0.000004673 0.000004434 6 1 -0.000002151 -0.000000380 0.000001883 7 6 -0.000002450 -0.000015513 0.000012818 8 1 0.000012920 -0.000008019 0.000001426 9 6 -0.000006720 0.000011973 -0.000007542 10 1 0.000001222 -0.000000681 -0.000002650 11 1 -0.000001393 -0.000002827 -0.000004163 12 6 0.000006411 -0.000010939 -0.000002461 13 1 -0.000003183 -0.000002073 0.000004107 14 1 -0.000003836 0.000006719 0.000002844 15 1 -0.000008992 0.000005768 -0.000008966 16 8 -0.000020069 0.000019262 0.000029599 17 8 0.000017912 -0.000001608 -0.000032857 18 1 -0.000008246 0.000007778 0.000008196 19 8 -0.000752496 -0.000694436 0.015952618 20 8 0.000751142 0.000690611 -0.015957495 ------------------------------------------------------------------- Cartesian Forces: Max 0.015957495 RMS 0.002918971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015985081 RMS 0.001713809 Search for a local minimum. Step number 13 out of a maximum of 97 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 2 3 4 5 6 7 8 9 10 11 12 13 DE= -6.41D-07 DEPred=-2.18D-07 R= 2.94D+00 Trust test= 2.94D+00 RLast= 1.21D-02 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00109 0.00209 0.00241 0.00294 0.00449 Eigenvalues --- 0.00719 0.01036 0.01265 0.01969 0.04215 Eigenvalues --- 0.04923 0.05415 0.05495 0.05506 0.05560 Eigenvalues --- 0.05695 0.05901 0.08378 0.09391 0.12847 Eigenvalues --- 0.15804 0.15965 0.16014 0.16034 0.16051 Eigenvalues --- 0.16194 0.16462 0.17789 0.18910 0.19667 Eigenvalues --- 0.21895 0.22756 0.24394 0.26100 0.28207 Eigenvalues --- 0.29000 0.31271 0.31735 0.33480 0.33866 Eigenvalues --- 0.34074 0.34128 0.34156 0.34192 0.34264 Eigenvalues --- 0.34302 0.34475 0.36265 0.40218 0.45659 Eigenvalues --- 0.52459 0.57171 0.599251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.09500139D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01185 0.35391 -0.46829 0.15127 -0.04874 Iteration 1 RMS(Cart)= 0.00114515 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05899 -0.00001 0.00001 -0.00002 -0.00001 2.05898 R2 2.05702 0.00000 0.00001 -0.00001 0.00000 2.05702 R3 2.05839 0.00000 0.00001 -0.00001 0.00000 2.05839 R4 2.87768 0.00001 -0.00001 0.00002 0.00001 2.87769 R5 2.06576 0.00000 0.00002 -0.00002 0.00000 2.06576 R6 2.82785 -0.00003 0.00003 -0.00003 0.00000 2.82785 R7 2.70013 -0.00001 0.00002 -0.00003 -0.00001 2.70013 R8 2.81872 -0.00003 0.00002 -0.00004 -0.00002 2.81869 R9 2.49897 -0.00001 -0.00004 0.00003 -0.00001 2.49896 R10 1.82040 -0.00001 0.00004 -0.00003 0.00000 1.82041 R11 2.05992 0.00000 0.00000 -0.00001 0.00000 2.05991 R12 2.06848 0.00000 0.00000 -0.00002 -0.00002 2.06846 R13 2.89563 0.00000 0.00002 0.00002 0.00004 2.89567 R14 2.06109 0.00000 0.00002 -0.00001 0.00001 2.06110 R15 2.05882 -0.00001 0.00002 -0.00001 0.00001 2.05883 R16 2.05834 0.00001 0.00000 0.00000 0.00000 2.05834 R17 2.68585 0.00004 0.00001 0.00009 0.00010 2.68595 R18 1.82268 -0.00001 0.00003 -0.00003 0.00000 1.82269 R19 2.83283 0.01599 0.00000 0.00000 0.00000 2.83283 A1 1.89842 0.00000 -0.00001 0.00003 0.00002 1.89844 A2 1.89766 0.00000 -0.00002 0.00001 -0.00001 1.89765 A3 1.93252 0.00000 0.00002 0.00003 0.00005 1.93257 A4 1.89989 0.00000 0.00000 -0.00001 -0.00001 1.89987 A5 1.90815 0.00001 0.00001 0.00000 0.00001 1.90816 A6 1.92668 -0.00001 0.00000 -0.00005 -0.00005 1.92663 A7 1.92322 -0.00001 0.00000 -0.00006 -0.00006 1.92316 A8 1.96440 0.00003 0.00003 0.00004 0.00006 1.96446 A9 1.82078 0.00000 0.00002 -0.00005 -0.00003 1.82075 A10 1.88770 0.00000 -0.00001 0.00002 0.00001 1.88771 A11 1.91121 0.00001 0.00000 0.00000 0.00000 1.91121 A12 1.95599 -0.00002 -0.00004 0.00004 0.00001 1.95600 A13 2.15271 -0.00001 -0.00006 0.00004 -0.00002 2.15269 A14 2.07405 -0.00001 0.00007 -0.00007 0.00000 2.07405 A15 2.05580 0.00002 -0.00003 0.00002 -0.00001 2.05579 A16 1.89412 0.00000 0.00001 0.00003 0.00004 1.89416 A17 1.91062 0.00001 -0.00003 0.00000 -0.00003 1.91059 A18 1.96355 -0.00001 0.00001 0.00000 0.00001 1.96356 A19 1.87183 0.00000 0.00004 0.00003 0.00007 1.87190 A20 1.91895 0.00000 -0.00001 -0.00006 -0.00007 1.91887 A21 1.90256 0.00001 -0.00002 0.00001 -0.00001 1.90254 A22 1.92961 0.00000 -0.00001 -0.00002 -0.00003 1.92959 A23 1.92935 -0.00001 -0.00002 -0.00003 -0.00005 1.92930 A24 1.93166 -0.00001 0.00003 -0.00001 0.00002 1.93168 A25 1.87896 0.00000 -0.00003 -0.00001 -0.00004 1.87892 A26 1.90130 0.00000 -0.00001 0.00001 0.00000 1.90130 A27 1.89165 0.00001 0.00003 0.00007 0.00010 1.89175 A28 1.90160 0.00000 0.00002 -0.00001 0.00001 1.90161 A29 1.78417 0.00002 0.00008 -0.00008 0.00001 1.78418 A30 1.94414 -0.00002 -0.00001 0.00005 0.00005 1.94419 A31 1.75035 -0.00001 0.00002 -0.00002 0.00000 1.75035 D1 -3.12853 0.00000 0.00007 0.00004 0.00011 -3.12842 D2 -1.01993 0.00000 0.00007 0.00005 0.00012 -1.01981 D3 1.10468 -0.00001 0.00006 0.00009 0.00015 1.10483 D4 -1.03721 0.00000 0.00008 0.00009 0.00016 -1.03705 D5 1.07139 0.00001 0.00008 0.00010 0.00018 1.07156 D6 -3.08719 0.00000 0.00006 0.00014 0.00020 -3.08699 D7 1.05230 0.00000 0.00009 0.00004 0.00012 1.05242 D8 -3.12229 0.00001 0.00009 0.00005 0.00014 -3.12215 D9 -0.99768 0.00000 0.00007 0.00009 0.00016 -0.99752 D10 1.27720 0.00001 -0.00050 0.00094 0.00044 1.27764 D11 -1.90339 0.00000 -0.00100 0.00079 -0.00021 -1.90360 D12 -2.87714 0.00001 -0.00049 0.00090 0.00041 -2.87673 D13 0.22545 0.00000 -0.00099 0.00075 -0.00024 0.22522 D14 -0.76869 0.00000 -0.00052 0.00095 0.00043 -0.76827 D15 2.33390 -0.00001 -0.00101 0.00080 -0.00022 2.33368 D16 3.13787 0.00000 0.00005 -0.00032 -0.00027 3.13760 D17 1.07963 0.00001 0.00004 -0.00022 -0.00018 1.07945 D18 -1.01516 0.00002 0.00008 -0.00028 -0.00021 -1.01536 D19 -0.07710 -0.00001 -0.00111 -0.00094 -0.00204 -0.07914 D20 -2.11482 -0.00001 -0.00115 -0.00098 -0.00213 -2.11695 D21 2.05026 -0.00001 -0.00111 -0.00099 -0.00210 2.04816 D22 3.10311 0.00001 -0.00062 -0.00078 -0.00140 3.10171 D23 1.06539 0.00000 -0.00066 -0.00083 -0.00149 1.06390 D24 -1.05272 0.00000 -0.00062 -0.00084 -0.00146 -1.05418 D25 -1.06042 0.00000 0.00066 -0.00018 0.00048 -1.05994 D26 2.04434 -0.00001 0.00020 -0.00032 -0.00012 2.04422 D27 1.03672 0.00000 0.00007 0.00024 0.00031 1.03703 D28 3.11558 0.00000 0.00002 0.00019 0.00021 3.11580 D29 -1.07158 0.00001 0.00007 0.00026 0.00032 -1.07126 D30 -3.13325 0.00000 0.00008 0.00023 0.00032 -3.13294 D31 -1.05439 0.00000 0.00003 0.00018 0.00022 -1.05417 D32 1.04163 0.00000 0.00008 0.00025 0.00033 1.04196 D33 -1.08599 0.00000 0.00012 0.00024 0.00035 -1.08563 D34 0.99288 0.00000 0.00007 0.00019 0.00025 0.99313 D35 3.08890 0.00000 0.00011 0.00025 0.00036 3.08926 D36 -1.59479 -0.00001 0.00009 -0.00102 -0.00093 -1.59571 D37 -1.29239 0.00001 0.00092 -0.00022 0.00070 -1.29169 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004196 0.001800 NO RMS Displacement 0.001145 0.001200 YES Predicted change in Energy=-4.867396D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.074868 0.672295 1.209864 2 1 0 -1.925611 -0.058141 2.004428 3 1 0 -1.875240 1.666388 1.605866 4 1 0 -3.112692 0.625693 0.882411 5 6 0 -1.137220 0.397341 0.041893 6 1 0 -1.284900 1.142682 -0.744007 7 6 0 0.303855 0.423239 0.444311 8 1 0 -1.228053 -0.904042 -2.290471 9 6 0 0.951688 -0.657578 1.242421 10 1 0 0.188881 -1.382094 1.527778 11 1 0 1.359389 -0.234657 2.166015 12 6 0 2.077521 -1.358779 0.475069 13 1 0 2.851130 -0.643910 0.192056 14 1 0 2.544726 -2.122891 1.095418 15 1 0 1.690764 -1.835707 -0.424582 16 8 0 -1.537653 -0.887589 -0.437909 17 8 0 -0.720076 -1.242304 -1.545140 18 1 0 1.713410 0.747949 -1.633899 19 8 0 1.060808 1.429546 0.040462 20 8 0 1.130445 1.495375 -1.455540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089563 0.000000 3 H 1.088526 1.770702 0.000000 4 H 1.089255 1.770795 1.771361 0.000000 5 C 1.522806 2.163462 2.145032 2.158959 0.000000 6 H 2.159380 3.066982 2.478845 2.500668 1.093151 7 C 2.511259 2.763369 2.764612 3.450466 1.496432 8 H 3.931193 4.432640 4.712473 3.994889 2.672409 9 C 3.306004 3.036252 3.677557 4.277333 2.630144 10 H 3.073458 2.539905 3.682381 3.917664 2.670728 11 H 3.678438 3.293704 3.793489 4.731527 3.338318 12 C 4.680547 4.478355 5.104376 5.571569 3.688654 13 H 5.199402 5.142476 5.447467 6.136420 4.124765 14 H 5.400631 5.007334 5.844252 6.293367 4.584562 15 H 4.810559 4.705104 5.394791 5.553370 3.633401 16 O 2.331736 2.608353 3.288430 2.552257 1.428846 17 O 3.618176 3.931284 4.441141 3.886777 2.319724 18 H 4.737485 5.208615 4.921180 5.444082 3.325251 19 O 3.431238 3.871573 3.335710 4.332801 2.428328 20 O 4.249220 4.870756 4.293669 4.922050 2.930919 6 7 8 9 10 6 H 0.000000 7 C 2.110412 0.000000 8 H 2.565904 3.404034 0.000000 9 C 3.491297 1.491587 4.158526 0.000000 10 H 3.702368 2.108636 4.100641 1.090058 0.000000 11 H 4.166239 2.123969 5.196460 1.094581 1.758990 12 C 4.364554 2.514444 4.333800 1.532322 2.162337 13 H 4.601615 2.773274 4.782295 2.170560 3.068654 14 H 5.358496 3.453726 5.213799 2.169452 2.507134 15 H 4.222252 2.789504 3.587344 2.170973 2.504622 16 O 2.068714 2.426464 1.878326 3.012180 2.662588 17 O 2.578565 2.789334 0.963317 3.302604 3.207580 18 H 3.152393 2.532042 3.436913 3.290735 4.105785 19 O 2.489985 1.322394 4.014694 2.410954 3.298134 20 O 2.542550 2.332844 3.466530 3.456320 4.250477 11 12 13 14 15 11 H 0.000000 12 C 2.153755 0.000000 13 H 2.507846 1.090690 0.000000 14 H 2.473182 1.089486 1.759924 0.000000 15 H 3.063391 1.089227 1.773999 1.766954 0.000000 16 O 3.949631 3.758328 4.440456 4.532425 3.364786 17 O 4.371750 3.452733 4.016147 4.290327 2.723955 18 H 3.940836 3.003103 2.562380 4.047466 2.852760 19 O 2.716008 2.999558 2.743620 3.991836 3.357825 20 O 4.020085 3.573570 3.201854 4.647518 3.531705 16 17 18 19 20 16 O 0.000000 17 O 1.421343 0.000000 18 H 3.830768 3.144971 0.000000 19 O 3.514250 3.581127 1.921964 0.000000 20 O 3.719252 3.305654 0.964524 1.499067 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.159987 0.122680 -1.295318 2 1 0 2.018112 -0.849026 -1.767340 3 1 0 2.010356 0.900179 -2.042308 4 1 0 3.181601 0.184587 -0.922562 5 6 0 1.167271 0.319205 -0.157411 6 1 0 1.308425 1.301527 0.300955 7 6 0 -0.254719 0.216760 -0.612116 8 1 0 1.119849 -0.018552 2.493144 9 6 0 -0.906239 -1.073034 -0.981964 10 1 0 -0.157618 -1.864181 -0.938618 11 1 0 -1.261816 -1.018868 -2.015762 12 6 0 -2.085231 -1.418341 -0.066129 13 1 0 -2.844872 -0.636839 -0.108597 14 1 0 -2.552769 -2.350990 -0.380060 15 1 0 -1.751439 -1.531194 0.964533 16 8 0 1.504171 -0.700083 0.785537 17 8 0 0.631095 -0.602200 1.902844 18 1 0 -1.734964 1.317135 1.122615 19 8 0 -0.992692 1.313423 -0.650227 20 8 0 -1.120233 1.934186 0.708298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6970703 1.2666675 1.2106419 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 510.8081367255 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 = 510.7959487033 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.96D-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-14-b044.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001958 0.000171 -0.000013 Ang= -0.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7625 S= 0.5063 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) = -497.844171805 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7625 S= 0.5063 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7625, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008499 -0.000000673 0.000006884 2 1 -0.000000125 0.000000207 -0.000004259 3 1 -0.000003165 -0.000003917 -0.000000151 4 1 0.000003858 0.000000080 -0.000003813 5 6 0.000024104 0.000009030 0.000000550 6 1 0.000000579 -0.000003757 0.000002250 7 6 -0.000013296 -0.000023376 0.000004617 8 1 0.000009722 -0.000004356 0.000011610 9 6 -0.000005345 0.000011623 -0.000004065 10 1 -0.000000656 0.000000000 -0.000001299 11 1 -0.000003432 -0.000004187 -0.000003090 12 6 0.000010938 -0.000005150 -0.000002000 13 1 -0.000002860 -0.000001680 0.000002316 14 1 -0.000004615 0.000004232 -0.000000959 15 1 -0.000000230 0.000003500 0.000001847 16 8 -0.000007003 0.000004407 0.000005759 17 8 -0.000001229 0.000005582 -0.000020426 18 1 -0.000006573 0.000009212 0.000004089 19 8 -0.000744209 -0.000689535 0.015949082 20 8 0.000752037 0.000688760 -0.015948941 ------------------------------------------------------------------- Cartesian Forces: Max 0.015949082 RMS 0.002917802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015980886 RMS 0.001713337 Search for a local minimum. Step number 14 out of a maximum of 97 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 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= 1.73D-07 DEPred=-4.87D-08 R=-3.56D+00 Trust test=-3.56D+00 RLast= 4.79D-03 DXMaxT set to 1.26D-01 ITU= -1 0 0 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00185 0.00235 0.00306 0.00435 Eigenvalues --- 0.00740 0.01023 0.01226 0.02144 0.04228 Eigenvalues --- 0.04895 0.05421 0.05497 0.05507 0.05558 Eigenvalues --- 0.05674 0.05907 0.08351 0.09391 0.12857 Eigenvalues --- 0.15282 0.15980 0.16016 0.16021 0.16053 Eigenvalues --- 0.16191 0.16419 0.17947 0.19053 0.19435 Eigenvalues --- 0.22171 0.22816 0.24328 0.26415 0.28114 Eigenvalues --- 0.28906 0.30983 0.31858 0.33416 0.33738 Eigenvalues --- 0.34074 0.34117 0.34162 0.34225 0.34272 Eigenvalues --- 0.34308 0.34545 0.36058 0.39279 0.45128 Eigenvalues --- 0.52463 0.57100 0.596921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.07601326D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94483 0.05158 -0.05215 -0.02061 0.07634 Iteration 1 RMS(Cart)= 0.00041456 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05898 0.00000 0.00000 0.00000 -0.00001 2.05897 R2 2.05702 0.00000 0.00000 0.00000 -0.00001 2.05701 R3 2.05839 0.00000 0.00000 -0.00001 -0.00001 2.05839 R4 2.87769 0.00000 0.00000 0.00002 0.00002 2.87771 R5 2.06576 0.00000 0.00000 -0.00001 0.00000 2.06575 R6 2.82785 -0.00002 -0.00002 -0.00003 -0.00005 2.82780 R7 2.70013 0.00000 0.00000 -0.00001 0.00000 2.70012 R8 2.81869 -0.00001 -0.00001 -0.00002 -0.00004 2.81866 R9 2.49896 0.00000 0.00000 0.00000 0.00000 2.49897 R10 1.82041 -0.00002 0.00000 -0.00002 -0.00002 1.82038 R11 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R12 2.06846 -0.00001 0.00001 -0.00001 -0.00001 2.06845 R13 2.89567 0.00000 -0.00002 0.00003 0.00001 2.89568 R14 2.06110 0.00000 -0.00001 0.00000 -0.00001 2.06110 R15 2.05883 -0.00001 -0.00001 -0.00001 -0.00002 2.05881 R16 2.05834 0.00000 0.00001 -0.00001 0.00000 2.05834 R17 2.68595 0.00001 0.00002 0.00000 0.00002 2.68597 R18 1.82269 -0.00001 0.00000 -0.00001 -0.00002 1.82267 R19 2.83283 0.01598 0.00000 0.00000 0.00000 2.83283 A1 1.89844 0.00000 0.00001 0.00000 0.00001 1.89845 A2 1.89765 0.00000 0.00001 0.00001 0.00002 1.89767 A3 1.93257 0.00000 -0.00001 0.00000 -0.00001 1.93255 A4 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A5 1.90816 0.00000 0.00001 0.00002 0.00003 1.90819 A6 1.92663 0.00000 -0.00001 -0.00003 -0.00004 1.92659 A7 1.92316 0.00000 0.00000 0.00000 0.00000 1.92316 A8 1.96446 0.00001 0.00003 0.00001 0.00003 1.96450 A9 1.82075 0.00000 -0.00002 -0.00002 -0.00004 1.82072 A10 1.88771 0.00000 -0.00001 -0.00001 -0.00001 1.88769 A11 1.91121 0.00000 0.00000 0.00000 -0.00001 1.91120 A12 1.95600 0.00000 0.00000 0.00002 0.00002 1.95602 A13 2.15269 0.00001 -0.00001 0.00001 0.00000 2.15270 A14 2.07405 -0.00001 -0.00004 -0.00003 -0.00007 2.07398 A15 2.05579 0.00000 0.00005 0.00002 0.00006 2.05585 A16 1.89416 0.00000 -0.00003 0.00001 -0.00002 1.89414 A17 1.91059 0.00000 0.00003 -0.00001 0.00002 1.91061 A18 1.96356 0.00000 -0.00001 0.00001 0.00000 1.96356 A19 1.87190 0.00000 -0.00002 0.00000 -0.00002 1.87188 A20 1.91887 0.00000 0.00001 0.00001 0.00002 1.91889 A21 1.90254 0.00000 0.00002 -0.00002 0.00000 1.90254 A22 1.92959 0.00000 0.00001 0.00000 0.00001 1.92960 A23 1.92930 0.00000 0.00000 -0.00002 -0.00002 1.92929 A24 1.93168 0.00000 -0.00003 0.00000 -0.00002 1.93166 A25 1.87892 0.00000 0.00002 0.00000 0.00001 1.87893 A26 1.90130 0.00000 0.00001 0.00000 0.00001 1.90131 A27 1.89175 0.00000 -0.00001 0.00001 0.00000 1.89175 A28 1.90161 0.00000 0.00000 0.00000 0.00000 1.90161 A29 1.78418 0.00000 0.00001 -0.00001 0.00000 1.78418 A30 1.94419 -0.00001 -0.00003 -0.00004 -0.00007 1.94412 A31 1.75035 0.00000 -0.00002 0.00001 -0.00001 1.75034 D1 -3.12842 0.00000 0.00005 -0.00004 0.00000 -3.12842 D2 -1.01981 0.00000 0.00006 -0.00005 0.00001 -1.01980 D3 1.10483 0.00000 0.00006 -0.00003 0.00003 1.10486 D4 -1.03705 0.00000 0.00006 -0.00003 0.00003 -1.03702 D5 1.07156 0.00000 0.00007 -0.00003 0.00004 1.07160 D6 -3.08699 0.00000 0.00007 -0.00002 0.00006 -3.08693 D7 1.05242 0.00000 0.00005 -0.00004 0.00002 1.05244 D8 -3.12215 0.00000 0.00006 -0.00004 0.00003 -3.12213 D9 -0.99752 0.00000 0.00007 -0.00002 0.00005 -0.99747 D10 1.27764 0.00000 0.00004 0.00000 0.00004 1.27768 D11 -1.90360 0.00000 -0.00001 -0.00006 -0.00007 -1.90366 D12 -2.87673 0.00000 0.00005 0.00000 0.00005 -2.87668 D13 0.22522 0.00000 0.00000 -0.00005 -0.00005 0.22517 D14 -0.76827 0.00000 0.00004 0.00001 0.00005 -0.76822 D15 2.33368 0.00000 -0.00001 -0.00005 -0.00006 2.33362 D16 3.13760 0.00000 0.00033 -0.00012 0.00021 3.13782 D17 1.07945 0.00000 0.00035 -0.00011 0.00023 1.07968 D18 -1.01536 0.00000 0.00036 -0.00011 0.00024 -1.01512 D19 -0.07914 0.00000 0.00063 -0.00011 0.00052 -0.07862 D20 -2.11695 0.00000 0.00065 -0.00011 0.00054 -2.11641 D21 2.04816 0.00000 0.00062 -0.00009 0.00053 2.04869 D22 3.10171 0.00000 0.00068 -0.00005 0.00063 3.10233 D23 1.06390 0.00000 0.00070 -0.00005 0.00065 1.06455 D24 -1.05418 0.00000 0.00067 -0.00003 0.00064 -1.05354 D25 -1.05994 -0.00001 -0.00025 -0.00019 -0.00044 -1.06038 D26 2.04422 -0.00001 -0.00029 -0.00025 -0.00054 2.04368 D27 1.03703 0.00000 0.00001 0.00010 0.00011 1.03714 D28 3.11580 0.00000 0.00004 0.00008 0.00012 3.11592 D29 -1.07126 0.00000 0.00001 0.00009 0.00010 -1.07116 D30 -3.13294 0.00000 -0.00002 0.00012 0.00010 -3.13284 D31 -1.05417 0.00000 0.00000 0.00011 0.00011 -1.05406 D32 1.04196 0.00000 -0.00003 0.00011 0.00009 1.04204 D33 -1.08563 0.00000 -0.00003 0.00012 0.00008 -1.08555 D34 0.99313 0.00000 -0.00001 0.00010 0.00009 0.99323 D35 3.08926 0.00000 -0.00004 0.00011 0.00007 3.08933 D36 -1.59571 0.00000 0.00019 -0.00002 0.00018 -1.59554 D37 -1.29169 0.00000 0.00008 -0.00001 0.00007 -1.29161 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001355 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-7.385140D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5228 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0932 -DE/DX = 0.0 ! ! R6 R(5,7) 1.4964 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4288 -DE/DX = 0.0 ! ! R8 R(7,9) 1.4916 -DE/DX = 0.0 ! ! R9 R(7,19) 1.3224 -DE/DX = 0.0 ! ! R10 R(8,17) 0.9633 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0901 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0946 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5323 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0907 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0895 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0892 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4213 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9645 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4991 -DE/DX = 0.016 ! ! A1 A(2,1,3) 108.7726 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7274 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.728 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8548 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.3294 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.3875 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.189 -DE/DX = 0.0 ! ! A8 A(1,5,7) 112.5555 -DE/DX = 0.0 ! ! A9 A(1,5,16) 104.3215 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.1576 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.5043 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.0705 -DE/DX = 0.0 ! ! A13 A(5,7,9) 123.3402 -DE/DX = 0.0 ! ! A14 A(5,7,19) 118.8344 -DE/DX = 0.0 ! ! A15 A(9,7,19) 117.7881 -DE/DX = 0.0 ! ! A16 A(7,9,10) 108.5272 -DE/DX = 0.0 ! ! A17 A(7,9,11) 109.4686 -DE/DX = 0.0 ! ! A18 A(7,9,12) 112.5036 -DE/DX = 0.0 ! ! A19 A(10,9,11) 107.2518 -DE/DX = 0.0 ! ! A20 A(10,9,12) 109.9434 -DE/DX = 0.0 ! ! A21 A(11,9,12) 109.0076 -DE/DX = 0.0 ! ! A22 A(9,12,13) 110.5571 -DE/DX = 0.0 ! ! A23 A(9,12,14) 110.5408 -DE/DX = 0.0 ! ! A24 A(9,12,15) 110.6773 -DE/DX = 0.0 ! ! A25 A(13,12,14) 107.6542 -DE/DX = 0.0 ! ! A26 A(13,12,15) 108.9362 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.3891 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.9541 -DE/DX = 0.0 ! ! A29 A(8,17,16) 102.2261 -DE/DX = 0.0 ! ! A30 A(7,19,20) 111.3937 -DE/DX = 0.0 ! ! A31 A(18,20,19) 100.2876 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -179.2452 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -58.4307 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 63.3019 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -59.4184 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 61.3961 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -176.8713 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 60.2992 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -178.8863 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -57.1537 -DE/DX = 0.0 ! ! D10 D(1,5,7,9) 73.2035 -DE/DX = 0.0 ! ! D11 D(1,5,7,19) -109.068 -DE/DX = 0.0 ! ! D12 D(6,5,7,9) -164.8245 -DE/DX = 0.0 ! ! D13 D(6,5,7,19) 12.9041 -DE/DX = 0.0 ! ! D14 D(16,5,7,9) -44.0184 -DE/DX = 0.0 ! ! D15 D(16,5,7,19) 133.7102 -DE/DX = 0.0 ! ! D16 D(1,5,16,17) 179.7715 -DE/DX = 0.0 ! ! D17 D(6,5,16,17) 61.8476 -DE/DX = 0.0 ! ! D18 D(7,5,16,17) -58.1761 -DE/DX = 0.0 ! ! D19 D(5,7,9,10) -4.5346 -DE/DX = 0.0 ! ! D20 D(5,7,9,11) -121.2922 -DE/DX = 0.0 ! ! D21 D(5,7,9,12) 117.3509 -DE/DX = 0.0 ! ! D22 D(19,7,9,10) 177.7146 -DE/DX = 0.0 ! ! D23 D(19,7,9,11) 60.957 -DE/DX = 0.0 ! ! D24 D(19,7,9,12) -60.3999 -DE/DX = 0.0 ! ! D25 D(5,7,19,20) -60.7298 -DE/DX = 0.0 ! ! D26 D(9,7,19,20) 117.1253 -DE/DX = 0.0 ! ! D27 D(7,9,12,13) 59.4175 -DE/DX = 0.0 ! ! D28 D(7,9,12,14) 178.5221 -DE/DX = 0.0 ! ! D29 D(7,9,12,15) -61.3788 -DE/DX = 0.0 ! ! D30 D(10,9,12,13) -179.504 -DE/DX = 0.0 ! ! D31 D(10,9,12,14) -60.3995 -DE/DX = 0.0 ! ! D32 D(10,9,12,15) 59.6997 -DE/DX = 0.0 ! ! D33 D(11,9,12,13) -62.2022 -DE/DX = 0.0 ! ! D34 D(11,9,12,14) 56.9024 -DE/DX = 0.0 ! ! D35 D(11,9,12,15) 177.0016 -DE/DX = 0.0 ! ! D36 D(5,16,17,8) -91.4277 -DE/DX = 0.0 ! ! D37 D(7,19,20,18) -74.0081 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.074868 0.672295 1.209864 2 1 0 -1.925611 -0.058141 2.004428 3 1 0 -1.875240 1.666388 1.605866 4 1 0 -3.112692 0.625693 0.882411 5 6 0 -1.137220 0.397341 0.041893 6 1 0 -1.284900 1.142682 -0.744007 7 6 0 0.303855 0.423239 0.444311 8 1 0 -1.228053 -0.904042 -2.290471 9 6 0 0.951688 -0.657578 1.242421 10 1 0 0.188881 -1.382094 1.527778 11 1 0 1.359389 -0.234657 2.166015 12 6 0 2.077521 -1.358779 0.475069 13 1 0 2.851130 -0.643910 0.192056 14 1 0 2.544726 -2.122891 1.095418 15 1 0 1.690764 -1.835707 -0.424582 16 8 0 -1.537653 -0.887589 -0.437909 17 8 0 -0.720076 -1.242304 -1.545140 18 1 0 1.713410 0.747949 -1.633899 19 8 0 1.060808 1.429546 0.040462 20 8 0 1.130445 1.495375 -1.455540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089563 0.000000 3 H 1.088526 1.770702 0.000000 4 H 1.089255 1.770795 1.771361 0.000000 5 C 1.522806 2.163462 2.145032 2.158959 0.000000 6 H 2.159380 3.066982 2.478845 2.500668 1.093151 7 C 2.511259 2.763369 2.764612 3.450466 1.496432 8 H 3.931193 4.432640 4.712473 3.994889 2.672409 9 C 3.306004 3.036252 3.677557 4.277333 2.630144 10 H 3.073458 2.539905 3.682381 3.917664 2.670728 11 H 3.678438 3.293704 3.793489 4.731527 3.338318 12 C 4.680547 4.478355 5.104376 5.571569 3.688654 13 H 5.199402 5.142476 5.447467 6.136420 4.124765 14 H 5.400631 5.007334 5.844252 6.293367 4.584562 15 H 4.810559 4.705104 5.394791 5.553370 3.633401 16 O 2.331736 2.608353 3.288430 2.552257 1.428846 17 O 3.618176 3.931284 4.441141 3.886777 2.319724 18 H 4.737485 5.208615 4.921180 5.444082 3.325251 19 O 3.431238 3.871573 3.335710 4.332801 2.428328 20 O 4.249220 4.870756 4.293669 4.922050 2.930919 6 7 8 9 10 6 H 0.000000 7 C 2.110412 0.000000 8 H 2.565904 3.404034 0.000000 9 C 3.491297 1.491587 4.158526 0.000000 10 H 3.702368 2.108636 4.100641 1.090058 0.000000 11 H 4.166239 2.123969 5.196460 1.094581 1.758990 12 C 4.364554 2.514444 4.333800 1.532322 2.162337 13 H 4.601615 2.773274 4.782295 2.170560 3.068654 14 H 5.358496 3.453726 5.213799 2.169452 2.507134 15 H 4.222252 2.789504 3.587344 2.170973 2.504622 16 O 2.068714 2.426464 1.878326 3.012180 2.662588 17 O 2.578565 2.789334 0.963317 3.302604 3.207580 18 H 3.152393 2.532042 3.436913 3.290735 4.105785 19 O 2.489985 1.322394 4.014694 2.410954 3.298134 20 O 2.542550 2.332844 3.466530 3.456320 4.250477 11 12 13 14 15 11 H 0.000000 12 C 2.153755 0.000000 13 H 2.507846 1.090690 0.000000 14 H 2.473182 1.089486 1.759924 0.000000 15 H 3.063391 1.089227 1.773999 1.766954 0.000000 16 O 3.949631 3.758328 4.440456 4.532425 3.364786 17 O 4.371750 3.452733 4.016147 4.290327 2.723955 18 H 3.940836 3.003103 2.562380 4.047466 2.852760 19 O 2.716008 2.999558 2.743620 3.991836 3.357825 20 O 4.020085 3.573570 3.201854 4.647518 3.531705 16 17 18 19 20 16 O 0.000000 17 O 1.421343 0.000000 18 H 3.830768 3.144971 0.000000 19 O 3.514250 3.581127 1.921964 0.000000 20 O 3.719252 3.305654 0.964524 1.499067 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.159987 0.122680 -1.295318 2 1 0 2.018112 -0.849026 -1.767340 3 1 0 2.010356 0.900179 -2.042308 4 1 0 3.181601 0.184587 -0.922562 5 6 0 1.167271 0.319205 -0.157411 6 1 0 1.308425 1.301527 0.300955 7 6 0 -0.254719 0.216760 -0.612116 8 1 0 1.119849 -0.018552 2.493144 9 6 0 -0.906239 -1.073034 -0.981964 10 1 0 -0.157618 -1.864181 -0.938618 11 1 0 -1.261816 -1.018868 -2.015762 12 6 0 -2.085231 -1.418341 -0.066129 13 1 0 -2.844872 -0.636839 -0.108597 14 1 0 -2.552769 -2.350990 -0.380060 15 1 0 -1.751439 -1.531194 0.964533 16 8 0 1.504171 -0.700083 0.785537 17 8 0 0.631095 -0.602200 1.902844 18 1 0 -1.734964 1.317135 1.122615 19 8 0 -0.992692 1.313423 -0.650227 20 8 0 -1.120233 1.934186 0.708298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6970703 1.2666675 1.2106419 ********************************************************************** 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 -- -19.32468 -19.32103 -19.31660 -19.30022 -10.35199 Alpha occ. eigenvalues -- -10.35145 -10.29551 -10.29043 -10.28118 -1.24549 Alpha occ. eigenvalues -- -1.22734 -1.05303 -1.02520 -0.89120 -0.86052 Alpha occ. eigenvalues -- -0.77806 -0.73231 -0.67728 -0.65079 -0.60919 Alpha occ. eigenvalues -- -0.58076 -0.56984 -0.55175 -0.53929 -0.53458 Alpha occ. eigenvalues -- -0.52763 -0.48818 -0.48036 -0.46737 -0.46395 Alpha occ. eigenvalues -- -0.44793 -0.43705 -0.40789 -0.39435 -0.38903 Alpha occ. eigenvalues -- -0.35977 -0.27253 Alpha virt. eigenvalues -- 0.02946 0.03277 0.03478 0.04508 0.05107 Alpha virt. eigenvalues -- 0.05202 0.05783 0.05960 0.06767 0.07513 Alpha virt. eigenvalues -- 0.07904 0.08309 0.09478 0.09965 0.10373 Alpha virt. eigenvalues -- 0.11336 0.11652 0.12047 0.12445 0.12873 Alpha virt. eigenvalues -- 0.13316 0.13790 0.14214 0.14311 0.14792 Alpha virt. eigenvalues -- 0.15137 0.15739 0.16461 0.17106 0.17998 Alpha virt. eigenvalues -- 0.18287 0.18675 0.19118 0.19839 0.20845 Alpha virt. eigenvalues -- 0.21166 0.21687 0.21869 0.22844 0.23363 Alpha virt. eigenvalues -- 0.23585 0.23996 0.24751 0.25199 0.25461 Alpha virt. eigenvalues -- 0.25671 0.26792 0.27004 0.27662 0.27937 Alpha virt. eigenvalues -- 0.28252 0.28743 0.29680 0.30497 0.31081 Alpha virt. eigenvalues -- 0.31704 0.31982 0.32532 0.32830 0.33506 Alpha virt. eigenvalues -- 0.33907 0.34682 0.35240 0.35524 0.35692 Alpha virt. eigenvalues -- 0.36198 0.36474 0.37028 0.37600 0.38177 Alpha virt. eigenvalues -- 0.38806 0.39552 0.39761 0.40000 0.40428 Alpha virt. eigenvalues -- 0.41156 0.41785 0.42155 0.42284 0.42658 Alpha virt. eigenvalues -- 0.43122 0.43666 0.44208 0.44940 0.45286 Alpha virt. eigenvalues -- 0.45610 0.45890 0.46418 0.46779 0.47315 Alpha virt. eigenvalues -- 0.47365 0.48252 0.48696 0.49550 0.50083 Alpha virt. eigenvalues -- 0.50242 0.51041 0.51811 0.52219 0.52890 Alpha virt. eigenvalues -- 0.53405 0.53788 0.54498 0.54657 0.55222 Alpha virt. eigenvalues -- 0.55356 0.56093 0.56844 0.57051 0.57847 Alpha virt. eigenvalues -- 0.58145 0.59187 0.59511 0.59981 0.60988 Alpha virt. eigenvalues -- 0.61700 0.62410 0.63240 0.63620 0.63863 Alpha virt. eigenvalues -- 0.65715 0.66510 0.67489 0.68395 0.69151 Alpha virt. eigenvalues -- 0.70143 0.71076 0.71819 0.72254 0.73179 Alpha virt. eigenvalues -- 0.73997 0.74403 0.75345 0.76017 0.76350 Alpha virt. eigenvalues -- 0.76638 0.77482 0.78291 0.78674 0.79508 Alpha virt. eigenvalues -- 0.80178 0.80616 0.80938 0.81632 0.82707 Alpha virt. eigenvalues -- 0.83352 0.83672 0.84737 0.85379 0.86718 Alpha virt. eigenvalues -- 0.86952 0.87631 0.87902 0.88179 0.89457 Alpha virt. eigenvalues -- 0.90001 0.90622 0.91297 0.91634 0.91938 Alpha virt. eigenvalues -- 0.92279 0.93568 0.94895 0.95511 0.95610 Alpha virt. eigenvalues -- 0.95890 0.96478 0.97314 0.97826 0.98513 Alpha virt. eigenvalues -- 0.98905 0.99742 0.99912 1.01332 1.01752 Alpha virt. eigenvalues -- 1.02152 1.02457 1.02761 1.03642 1.04921 Alpha virt. eigenvalues -- 1.06024 1.06543 1.07209 1.07800 1.08046 Alpha virt. eigenvalues -- 1.09021 1.09782 1.10395 1.10697 1.11499 Alpha virt. eigenvalues -- 1.12218 1.13063 1.13411 1.14327 1.14612 Alpha virt. eigenvalues -- 1.15053 1.15790 1.16556 1.16817 1.17863 Alpha virt. eigenvalues -- 1.18200 1.18495 1.19383 1.20298 1.21817 Alpha virt. eigenvalues -- 1.22640 1.23820 1.24107 1.24333 1.25458 Alpha virt. eigenvalues -- 1.25636 1.26442 1.27257 1.28566 1.28754 Alpha virt. eigenvalues -- 1.29451 1.30197 1.30620 1.32390 1.33518 Alpha virt. eigenvalues -- 1.33908 1.34735 1.35878 1.36340 1.36919 Alpha virt. eigenvalues -- 1.37886 1.38810 1.39610 1.40603 1.41367 Alpha virt. eigenvalues -- 1.41946 1.42782 1.44099 1.45187 1.45343 Alpha virt. eigenvalues -- 1.46538 1.47073 1.47953 1.49024 1.49355 Alpha virt. eigenvalues -- 1.50343 1.50469 1.51618 1.52551 1.53040 Alpha virt. eigenvalues -- 1.53925 1.54377 1.55101 1.55896 1.57095 Alpha virt. eigenvalues -- 1.57432 1.57939 1.58819 1.59410 1.60802 Alpha virt. eigenvalues -- 1.61765 1.62038 1.62860 1.63561 1.63867 Alpha virt. eigenvalues -- 1.64062 1.65267 1.65927 1.66953 1.68038 Alpha virt. eigenvalues -- 1.69215 1.69404 1.70007 1.70860 1.71822 Alpha virt. eigenvalues -- 1.71965 1.72806 1.73190 1.74387 1.75371 Alpha virt. eigenvalues -- 1.76557 1.76992 1.78338 1.78977 1.80591 Alpha virt. eigenvalues -- 1.81404 1.81721 1.82257 1.83271 1.84578 Alpha virt. eigenvalues -- 1.85487 1.85916 1.86487 1.87701 1.88103 Alpha virt. eigenvalues -- 1.89257 1.89999 1.90890 1.91884 1.92792 Alpha virt. eigenvalues -- 1.93495 1.94056 1.96350 1.97273 1.98688 Alpha virt. eigenvalues -- 2.00650 2.01896 2.03507 2.04114 2.04250 Alpha virt. eigenvalues -- 2.06055 2.07236 2.08683 2.09244 2.10058 Alpha virt. eigenvalues -- 2.10811 2.11963 2.12690 2.14136 2.14812 Alpha virt. eigenvalues -- 2.15453 2.15761 2.16926 2.18064 2.19494 Alpha virt. eigenvalues -- 2.20806 2.22190 2.23226 2.23987 2.26169 Alpha virt. eigenvalues -- 2.26512 2.27913 2.29724 2.31055 2.32200 Alpha virt. eigenvalues -- 2.32955 2.33513 2.34748 2.37759 2.38354 Alpha virt. eigenvalues -- 2.39161 2.39938 2.40354 2.41700 2.43259 Alpha virt. eigenvalues -- 2.43950 2.47121 2.48827 2.49323 2.50741 Alpha virt. eigenvalues -- 2.52969 2.53724 2.55440 2.55718 2.57226 Alpha virt. eigenvalues -- 2.60691 2.61303 2.62491 2.64828 2.67375 Alpha virt. eigenvalues -- 2.68315 2.70334 2.72630 2.72979 2.74043 Alpha virt. eigenvalues -- 2.75422 2.76217 2.78391 2.80056 2.81546 Alpha virt. eigenvalues -- 2.82567 2.84201 2.86174 2.89052 2.91110 Alpha virt. eigenvalues -- 2.93971 2.94368 2.96053 2.98307 2.99929 Alpha virt. eigenvalues -- 3.00852 3.03553 3.04976 3.06771 3.10551 Alpha virt. eigenvalues -- 3.11612 3.14954 3.18278 3.19282 3.21330 Alpha virt. eigenvalues -- 3.21819 3.23361 3.23887 3.25534 3.27108 Alpha virt. eigenvalues -- 3.28884 3.30312 3.30850 3.32185 3.34302 Alpha virt. eigenvalues -- 3.35469 3.36259 3.37481 3.38930 3.41304 Alpha virt. eigenvalues -- 3.42471 3.43388 3.43888 3.44786 3.46524 Alpha virt. eigenvalues -- 3.48282 3.49127 3.50006 3.50984 3.53184 Alpha virt. eigenvalues -- 3.54799 3.55108 3.55438 3.57444 3.59016 Alpha virt. eigenvalues -- 3.61071 3.61656 3.64022 3.64727 3.65395 Alpha virt. eigenvalues -- 3.67548 3.68385 3.69805 3.71643 3.72149 Alpha virt. eigenvalues -- 3.74528 3.75324 3.75806 3.77213 3.77821 Alpha virt. eigenvalues -- 3.79585 3.81417 3.82789 3.84147 3.85609 Alpha virt. eigenvalues -- 3.87092 3.88014 3.88353 3.90670 3.92661 Alpha virt. eigenvalues -- 3.93204 3.94950 3.97101 3.97890 3.98992 Alpha virt. eigenvalues -- 3.99765 4.01628 4.02438 4.04039 4.04716 Alpha virt. eigenvalues -- 4.05709 4.06925 4.08463 4.09640 4.10573 Alpha virt. eigenvalues -- 4.12297 4.14045 4.15590 4.17694 4.18809 Alpha virt. eigenvalues -- 4.20417 4.22010 4.23576 4.25367 4.26677 Alpha virt. eigenvalues -- 4.27253 4.29152 4.30029 4.31263 4.32746 Alpha virt. eigenvalues -- 4.34807 4.35396 4.37115 4.37911 4.40241 Alpha virt. eigenvalues -- 4.41169 4.42302 4.43913 4.46152 4.46850 Alpha virt. eigenvalues -- 4.48827 4.49680 4.50736 4.52556 4.53111 Alpha virt. eigenvalues -- 4.54061 4.57413 4.58457 4.59718 4.60120 Alpha virt. eigenvalues -- 4.62159 4.64887 4.65524 4.66820 4.67450 Alpha virt. eigenvalues -- 4.69006 4.70991 4.71414 4.73593 4.74892 Alpha virt. eigenvalues -- 4.75579 4.77499 4.80083 4.82115 4.83133 Alpha virt. eigenvalues -- 4.87372 4.88101 4.89940 4.92141 4.93228 Alpha virt. eigenvalues -- 4.95297 4.96797 4.98484 4.99506 5.01456 Alpha virt. eigenvalues -- 5.03149 5.03856 5.07119 5.07738 5.09730 Alpha virt. eigenvalues -- 5.11514 5.12627 5.13884 5.15102 5.16228 Alpha virt. eigenvalues -- 5.17239 5.18567 5.19753 5.21643 5.22455 Alpha virt. eigenvalues -- 5.24341 5.26248 5.27203 5.28274 5.29967 Alpha virt. eigenvalues -- 5.32072 5.34897 5.38260 5.43105 5.44251 Alpha virt. eigenvalues -- 5.46522 5.48107 5.50716 5.52286 5.55279 Alpha virt. eigenvalues -- 5.55738 5.58646 5.60540 5.63665 5.65980 Alpha virt. eigenvalues -- 5.73576 5.77152 5.79539 5.86899 5.88355 Alpha virt. eigenvalues -- 5.89527 5.92448 5.94602 5.96735 5.97747 Alpha virt. eigenvalues -- 5.99547 6.02414 6.03793 6.08773 6.10462 Alpha virt. eigenvalues -- 6.16996 6.23274 6.29877 6.33514 6.36679 Alpha virt. eigenvalues -- 6.42375 6.43977 6.46147 6.49172 6.51011 Alpha virt. eigenvalues -- 6.51242 6.54632 6.56860 6.58581 6.61452 Alpha virt. eigenvalues -- 6.64171 6.67169 6.67817 6.70258 6.72862 Alpha virt. eigenvalues -- 6.74827 6.76859 6.80489 6.86012 6.86619 Alpha virt. eigenvalues -- 6.90390 6.92370 6.94775 6.95604 6.97244 Alpha virt. eigenvalues -- 6.99088 6.99799 7.01535 7.03404 7.03741 Alpha virt. eigenvalues -- 7.05763 7.07208 7.11237 7.14840 7.19011 Alpha virt. eigenvalues -- 7.24621 7.26224 7.29404 7.33390 7.43604 Alpha virt. eigenvalues -- 7.47876 7.55461 7.62621 7.67410 7.73887 Alpha virt. eigenvalues -- 7.75862 7.78765 8.07625 8.23480 8.31766 Alpha virt. eigenvalues -- 8.40635 14.68834 14.94690 15.59088 15.64197 Alpha virt. eigenvalues -- 16.79758 17.20291 17.81918 17.89540 20.02534 Beta occ. eigenvalues -- -19.32390 -19.32050 -19.31652 -19.29411 -10.35260 Beta occ. eigenvalues -- -10.34169 -10.29604 -10.28976 -10.28045 -1.24437 Beta occ. eigenvalues -- -1.21685 -1.03893 -1.02292 -0.88480 -0.85778 Beta occ. eigenvalues -- -0.76728 -0.72996 -0.66768 -0.64400 -0.60565 Beta occ. eigenvalues -- -0.57401 -0.55622 -0.54720 -0.53504 -0.53228 Beta occ. eigenvalues -- -0.52013 -0.48627 -0.47661 -0.46110 -0.45857 Beta occ. eigenvalues -- -0.44498 -0.43413 -0.40021 -0.38995 -0.38569 Beta occ. eigenvalues -- -0.35460 Beta virt. eigenvalues -- -0.00398 0.03135 0.03521 0.03773 0.04663 Beta virt. eigenvalues -- 0.05320 0.05493 0.05902 0.06366 0.07464 Beta virt. eigenvalues -- 0.07711 0.08082 0.09443 0.09884 0.10178 Beta virt. eigenvalues -- 0.10593 0.11476 0.11969 0.12330 0.12609 Beta virt. eigenvalues -- 0.13056 0.13479 0.13929 0.14316 0.14501 Beta virt. eigenvalues -- 0.14997 0.15289 0.15888 0.16645 0.17282 Beta virt. eigenvalues -- 0.18127 0.18412 0.18790 0.19217 0.20073 Beta virt. eigenvalues -- 0.20969 0.21306 0.21903 0.22182 0.22964 Beta virt. eigenvalues -- 0.23555 0.23815 0.24290 0.25117 0.25528 Beta virt. eigenvalues -- 0.25648 0.25788 0.26945 0.27333 0.27778 Beta virt. eigenvalues -- 0.28173 0.28419 0.29022 0.29891 0.30650 Beta virt. eigenvalues -- 0.31380 0.31810 0.32138 0.32764 0.33051 Beta virt. eigenvalues -- 0.33608 0.34015 0.34870 0.35504 0.35805 Beta virt. eigenvalues -- 0.35862 0.36590 0.36633 0.37175 0.37671 Beta virt. eigenvalues -- 0.38466 0.38901 0.39697 0.39989 0.40222 Beta virt. eigenvalues -- 0.40592 0.41202 0.41934 0.42293 0.42585 Beta virt. eigenvalues -- 0.42809 0.43291 0.43915 0.44397 0.45069 Beta virt. eigenvalues -- 0.45478 0.45776 0.45990 0.46586 0.47041 Beta virt. eigenvalues -- 0.47463 0.47512 0.48402 0.48860 0.49612 Beta virt. eigenvalues -- 0.50285 0.50468 0.51271 0.51972 0.52406 Beta virt. eigenvalues -- 0.53089 0.53548 0.53887 0.54724 0.54783 Beta virt. eigenvalues -- 0.55356 0.55524 0.56163 0.56925 0.57133 Beta virt. eigenvalues -- 0.58047 0.58376 0.59257 0.59595 0.60261 Beta virt. eigenvalues -- 0.61066 0.61807 0.62495 0.63316 0.63753 Beta virt. eigenvalues -- 0.64019 0.65843 0.66571 0.67621 0.68546 Beta virt. eigenvalues -- 0.69362 0.70366 0.71256 0.71936 0.72391 Beta virt. eigenvalues -- 0.73284 0.74094 0.74478 0.75496 0.76054 Beta virt. eigenvalues -- 0.76415 0.76738 0.77562 0.78362 0.78783 Beta virt. eigenvalues -- 0.79635 0.80346 0.80733 0.81101 0.81738 Beta virt. eigenvalues -- 0.82770 0.83472 0.83763 0.84821 0.85499 Beta virt. eigenvalues -- 0.86841 0.87068 0.87788 0.87954 0.88469 Beta virt. eigenvalues -- 0.89634 0.90142 0.90714 0.91376 0.91681 Beta virt. eigenvalues -- 0.92161 0.92340 0.93725 0.94932 0.95571 Beta virt. eigenvalues -- 0.95769 0.95987 0.96525 0.97345 0.97953 Beta virt. eigenvalues -- 0.98538 0.99052 0.99808 0.99947 1.01416 Beta virt. eigenvalues -- 1.01872 1.02242 1.02532 1.02847 1.03735 Beta virt. eigenvalues -- 1.05019 1.06077 1.06565 1.07488 1.07890 Beta virt. eigenvalues -- 1.08141 1.09099 1.09820 1.10455 1.10750 Beta virt. eigenvalues -- 1.11538 1.12276 1.13200 1.13543 1.14373 Beta virt. eigenvalues -- 1.14704 1.15092 1.15860 1.16640 1.16873 Beta virt. eigenvalues -- 1.17997 1.18254 1.18527 1.19497 1.20424 Beta virt. eigenvalues -- 1.21865 1.22688 1.23889 1.24179 1.24417 Beta virt. eigenvalues -- 1.25621 1.25759 1.26465 1.27502 1.28603 Beta virt. eigenvalues -- 1.28823 1.29639 1.30398 1.30777 1.32448 Beta virt. eigenvalues -- 1.33576 1.33969 1.34837 1.35982 1.36401 Beta virt. eigenvalues -- 1.37102 1.37995 1.38879 1.39840 1.40730 Beta virt. eigenvalues -- 1.41401 1.42057 1.43073 1.44242 1.45306 Beta virt. eigenvalues -- 1.45452 1.46685 1.47151 1.48041 1.49110 Beta virt. eigenvalues -- 1.49470 1.50509 1.50577 1.51706 1.52630 Beta virt. eigenvalues -- 1.53182 1.54090 1.54469 1.55387 1.56067 Beta virt. eigenvalues -- 1.57215 1.57512 1.57989 1.58877 1.59549 Beta virt. eigenvalues -- 1.60938 1.61820 1.62155 1.62990 1.63765 Beta virt. eigenvalues -- 1.64017 1.64192 1.65432 1.65995 1.67137 Beta virt. eigenvalues -- 1.68177 1.69316 1.69678 1.70174 1.71067 Beta virt. eigenvalues -- 1.71903 1.72172 1.72941 1.73380 1.74497 Beta virt. eigenvalues -- 1.75575 1.76772 1.77245 1.78480 1.79096 Beta virt. eigenvalues -- 1.80655 1.81524 1.81956 1.82387 1.83443 Beta virt. eigenvalues -- 1.84708 1.85626 1.86019 1.86557 1.87790 Beta virt. eigenvalues -- 1.88293 1.89378 1.90165 1.91138 1.92063 Beta virt. eigenvalues -- 1.93020 1.93654 1.94207 1.96487 1.97676 Beta virt. eigenvalues -- 1.98992 2.00827 2.02015 2.03650 2.04257 Beta virt. eigenvalues -- 2.04576 2.06209 2.07531 2.08821 2.09421 Beta virt. eigenvalues -- 2.10179 2.10946 2.12139 2.12810 2.14357 Beta virt. eigenvalues -- 2.14986 2.15543 2.15921 2.17105 2.18262 Beta virt. eigenvalues -- 2.19861 2.21001 2.22326 2.23294 2.24142 Beta virt. eigenvalues -- 2.26339 2.26586 2.28049 2.30052 2.31299 Beta virt. eigenvalues -- 2.32391 2.33100 2.33696 2.34961 2.37981 Beta virt. eigenvalues -- 2.38725 2.39380 2.40273 2.40493 2.41881 Beta virt. eigenvalues -- 2.43486 2.44209 2.47278 2.49047 2.49561 Beta virt. eigenvalues -- 2.50937 2.53122 2.53941 2.55796 2.55907 Beta virt. eigenvalues -- 2.57421 2.60789 2.61566 2.62776 2.65024 Beta virt. eigenvalues -- 2.67646 2.68494 2.70590 2.72881 2.73161 Beta virt. eigenvalues -- 2.74306 2.75671 2.76341 2.78622 2.80152 Beta virt. eigenvalues -- 2.81820 2.82827 2.84483 2.86434 2.89231 Beta virt. eigenvalues -- 2.91634 2.94255 2.94621 2.96340 2.98559 Beta virt. eigenvalues -- 3.00141 3.01223 3.03861 3.05363 3.07061 Beta virt. eigenvalues -- 3.10705 3.11879 3.15207 3.18682 3.19539 Beta virt. eigenvalues -- 3.21575 3.22133 3.23872 3.24417 3.26040 Beta virt. eigenvalues -- 3.27636 3.29472 3.30832 3.31177 3.32407 Beta virt. eigenvalues -- 3.34685 3.35876 3.36887 3.38437 3.39175 Beta virt. eigenvalues -- 3.41572 3.42698 3.43893 3.44196 3.45334 Beta virt. eigenvalues -- 3.46818 3.48485 3.49341 3.50452 3.51364 Beta virt. eigenvalues -- 3.53468 3.55155 3.55502 3.56135 3.57757 Beta virt. eigenvalues -- 3.59199 3.61909 3.62329 3.64251 3.65099 Beta virt. eigenvalues -- 3.65617 3.68007 3.68591 3.70154 3.72111 Beta virt. eigenvalues -- 3.72581 3.74743 3.75627 3.75997 3.77649 Beta virt. eigenvalues -- 3.78046 3.80144 3.81763 3.83358 3.84893 Beta virt. eigenvalues -- 3.86176 3.87557 3.88634 3.88885 3.91310 Beta virt. eigenvalues -- 3.93003 3.93904 3.95478 3.97349 3.98169 Beta virt. eigenvalues -- 3.99365 3.99966 4.01964 4.02691 4.04335 Beta virt. eigenvalues -- 4.05041 4.05969 4.07271 4.08758 4.09933 Beta virt. eigenvalues -- 4.10980 4.12802 4.14250 4.16029 4.18004 Beta virt. eigenvalues -- 4.19484 4.20638 4.22486 4.24248 4.25842 Beta virt. eigenvalues -- 4.27254 4.27643 4.29458 4.30229 4.31632 Beta virt. eigenvalues -- 4.33295 4.35046 4.35841 4.37607 4.38609 Beta virt. eigenvalues -- 4.40442 4.41394 4.42526 4.44126 4.46246 Beta virt. eigenvalues -- 4.47102 4.49052 4.49998 4.50987 4.52889 Beta virt. eigenvalues -- 4.53557 4.54245 4.57609 4.58589 4.59946 Beta virt. eigenvalues -- 4.60318 4.62326 4.65028 4.65710 4.67025 Beta virt. eigenvalues -- 4.67650 4.69258 4.71420 4.71664 4.73798 Beta virt. eigenvalues -- 4.75100 4.75792 4.77734 4.80247 4.82268 Beta virt. eigenvalues -- 4.83502 4.87675 4.88397 4.90234 4.92371 Beta virt. eigenvalues -- 4.93422 4.95676 4.97000 4.98665 4.99727 Beta virt. eigenvalues -- 5.01680 5.03331 5.03988 5.07239 5.07903 Beta virt. eigenvalues -- 5.09869 5.11793 5.12756 5.14183 5.15338 Beta virt. eigenvalues -- 5.16407 5.17464 5.18705 5.19857 5.21755 Beta virt. eigenvalues -- 5.22710 5.24500 5.26406 5.27450 5.28374 Beta virt. eigenvalues -- 5.30114 5.32218 5.35111 5.38483 5.43286 Beta virt. eigenvalues -- 5.44502 5.46840 5.48262 5.50939 5.52483 Beta virt. eigenvalues -- 5.55530 5.56142 5.59005 5.60686 5.63901 Beta virt. eigenvalues -- 5.66161 5.73691 5.77359 5.79729 5.87061 Beta virt. eigenvalues -- 5.88472 5.89704 5.92559 5.94692 5.96865 Beta virt. eigenvalues -- 5.97851 5.99693 6.02550 6.03967 6.09061 Beta virt. eigenvalues -- 6.10741 6.17170 6.23452 6.29974 6.33620 Beta virt. eigenvalues -- 6.37246 6.42496 6.44339 6.46637 6.49303 Beta virt. eigenvalues -- 6.51099 6.51787 6.55193 6.57011 6.58841 Beta virt. eigenvalues -- 6.61751 6.64411 6.67392 6.68047 6.70433 Beta virt. eigenvalues -- 6.73151 6.74920 6.77061 6.80588 6.86739 Beta virt. eigenvalues -- 6.87074 6.90511 6.92884 6.95011 6.95942 Beta virt. eigenvalues -- 6.97703 6.99210 7.00046 7.02011 7.04016 Beta virt. eigenvalues -- 7.04309 7.06628 7.08045 7.11373 7.15069 Beta virt. eigenvalues -- 7.19543 7.25226 7.26982 7.29695 7.33482 Beta virt. eigenvalues -- 7.44124 7.48107 7.56108 7.63135 7.67553 Beta virt. eigenvalues -- 7.74041 7.76198 7.78877 8.08406 8.23633 Beta virt. eigenvalues -- 8.32454 8.40711 14.69228 14.94857 15.59494 Beta virt. eigenvalues -- 15.64597 16.80746 17.20376 17.81982 17.89651 Beta virt. eigenvalues -- 20.02850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.139442 0.348958 0.392597 0.451340 -0.270853 -0.094388 2 H 0.348958 0.419729 -0.008200 -0.037259 0.049860 0.015828 3 H 0.392597 -0.008200 0.344802 0.012930 0.004869 -0.010674 4 H 0.451340 -0.037259 0.012930 0.433305 -0.099295 -0.054643 5 C -0.270853 0.049860 0.004869 -0.099295 5.834470 0.456357 6 H -0.094388 0.015828 -0.010674 -0.054643 0.456357 0.594553 7 C 0.021397 -0.090984 0.003824 0.061982 -0.400241 -0.265181 8 H -0.009449 -0.001412 0.000424 0.000276 0.008718 -0.006057 9 C -0.032584 0.006248 -0.007250 0.002490 0.011190 0.005996 10 H 0.006963 0.002663 -0.000479 -0.002245 -0.009546 0.005644 11 H -0.008883 -0.003015 -0.001442 0.000721 0.003351 0.000619 12 C -0.008794 -0.001548 0.000721 -0.000230 -0.043552 -0.003629 13 H 0.000682 -0.000232 0.000079 0.000311 0.002824 -0.000646 14 H -0.000521 0.000709 -0.000151 -0.000217 -0.001027 0.000608 15 H -0.001908 -0.000954 0.000149 -0.000033 -0.005327 -0.001220 16 O 0.053398 0.015472 -0.009279 0.013324 -0.127446 -0.086104 17 O 0.012758 -0.002678 0.002658 0.000058 -0.093392 -0.006355 18 H 0.001446 0.000452 -0.000023 -0.000198 -0.014981 -0.008602 19 O 0.028048 0.006213 -0.003299 -0.003702 0.068757 0.060559 20 O -0.002280 -0.001393 0.000823 0.000822 0.032914 -0.018887 7 8 9 10 11 12 1 C 0.021397 -0.009449 -0.032584 0.006963 -0.008883 -0.008794 2 H -0.090984 -0.001412 0.006248 0.002663 -0.003015 -0.001548 3 H 0.003824 0.000424 -0.007250 -0.000479 -0.001442 0.000721 4 H 0.061982 0.000276 0.002490 -0.002245 0.000721 -0.000230 5 C -0.400241 0.008718 0.011190 -0.009546 0.003351 -0.043552 6 H -0.265181 -0.006057 0.005996 0.005644 0.000619 -0.003629 7 C 7.160427 0.031164 -0.261520 -0.029714 -0.135935 0.014579 8 H 0.031164 0.662385 -0.002201 -0.001692 0.000377 0.001119 9 C -0.261520 -0.002201 5.696271 0.355397 0.515434 -0.015930 10 H -0.029714 -0.001692 0.355397 0.472265 -0.043889 -0.027828 11 H -0.135935 0.000377 0.515434 -0.043889 0.509247 -0.064133 12 C 0.014579 0.001119 -0.015930 -0.027828 -0.064133 6.017377 13 H -0.021878 -0.000291 0.021212 0.014901 -0.006599 0.326911 14 H -0.005373 -0.000290 -0.050678 -0.020311 -0.007043 0.520522 15 H -0.033355 0.001336 0.049843 0.000988 0.008668 0.258430 16 O 0.051400 0.027713 0.004559 -0.005895 -0.000983 0.016368 17 O 0.006149 0.173369 -0.010332 0.005246 0.002049 -0.014526 18 H 0.025246 0.000284 -0.003803 0.001635 -0.001214 0.000178 19 O -0.752771 -0.006115 0.081167 -0.000476 -0.001303 0.028666 20 O -0.127638 0.008360 -0.025111 0.002248 -0.003929 0.008058 13 14 15 16 17 18 1 C 0.000682 -0.000521 -0.001908 0.053398 0.012758 0.001446 2 H -0.000232 0.000709 -0.000954 0.015472 -0.002678 0.000452 3 H 0.000079 -0.000151 0.000149 -0.009279 0.002658 -0.000023 4 H 0.000311 -0.000217 -0.000033 0.013324 0.000058 -0.000198 5 C 0.002824 -0.001027 -0.005327 -0.127446 -0.093392 -0.014981 6 H -0.000646 0.000608 -0.001220 -0.086104 -0.006355 -0.008602 7 C -0.021878 -0.005373 -0.033355 0.051400 0.006149 0.025246 8 H -0.000291 -0.000290 0.001336 0.027713 0.173369 0.000284 9 C 0.021212 -0.050678 0.049843 0.004559 -0.010332 -0.003803 10 H 0.014901 -0.020311 0.000988 -0.005895 0.005246 0.001635 11 H -0.006599 -0.007043 0.008668 -0.000983 0.002049 -0.001214 12 C 0.326911 0.520522 0.258430 0.016368 -0.014526 0.000178 13 H 0.366633 -0.012324 0.003762 -0.000824 0.000499 0.005515 14 H -0.012324 0.431953 -0.019812 0.001729 -0.001387 0.000070 15 H 0.003762 -0.019812 0.370786 0.006135 -0.015673 -0.001362 16 O -0.000824 0.001729 0.006135 8.721918 -0.198857 -0.000871 17 O 0.000499 -0.001387 -0.015673 -0.198857 8.404508 0.004292 18 H 0.005515 0.000070 -0.001362 -0.000871 0.004292 0.549826 19 O 0.013163 0.000167 0.009793 0.001365 -0.009977 0.037412 20 O 0.003938 0.000285 0.001866 0.000023 -0.003237 0.189075 19 20 1 C 0.028048 -0.002280 2 H 0.006213 -0.001393 3 H -0.003299 0.000823 4 H -0.003702 0.000822 5 C 0.068757 0.032914 6 H 0.060559 -0.018887 7 C -0.752771 -0.127638 8 H -0.006115 0.008360 9 C 0.081167 -0.025111 10 H -0.000476 0.002248 11 H -0.001303 -0.003929 12 C 0.028666 0.008058 13 H 0.013163 0.003938 14 H 0.000167 0.000285 15 H 0.009793 0.001866 16 O 0.001365 0.000023 17 O -0.009977 -0.003237 18 H 0.037412 0.189075 19 O 9.351906 -0.207961 20 O -0.207961 8.510273 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.059870 -0.012127 -0.002757 0.015907 -0.035207 -0.013286 2 H -0.012127 0.006324 0.001947 -0.003722 0.022476 0.000838 3 H -0.002757 0.001947 -0.001241 0.000172 0.004241 0.001042 4 H 0.015907 -0.003722 0.000172 0.006394 -0.015839 -0.000536 5 C -0.035207 0.022476 0.004241 -0.015839 0.022296 0.030342 6 H -0.013286 0.000838 0.001042 -0.000536 0.030342 0.006823 7 C 0.040555 -0.019872 0.002839 0.005799 -0.117700 -0.012914 8 H 0.000221 0.000017 0.000032 0.000010 -0.000679 -0.000142 9 C -0.008465 0.002422 0.000693 -0.001232 0.037836 0.003897 10 H 0.000849 -0.000224 0.000116 -0.000069 -0.002408 -0.000432 11 H -0.002409 -0.000140 0.000155 -0.000135 0.007828 0.000698 12 C 0.001248 -0.000190 -0.000005 0.000183 -0.007185 -0.001419 13 H 0.000084 -0.000002 0.000007 -0.000013 -0.000630 0.000005 14 H -0.000002 -0.000010 -0.000017 0.000027 -0.000151 -0.000102 15 H 0.000531 0.000069 -0.000036 0.000023 -0.002786 -0.000138 16 O 0.001460 -0.002020 -0.000234 0.000040 -0.015551 -0.004409 17 O 0.000022 0.000177 0.000156 -0.000286 0.003267 -0.000340 18 H 0.000612 -0.000080 -0.000038 0.000105 0.000383 0.000047 19 O -0.008018 0.000760 -0.000617 -0.000574 0.012064 0.008390 20 O 0.006269 -0.000210 -0.000278 0.000532 -0.026050 -0.012078 7 8 9 10 11 12 1 C 0.040555 0.000221 -0.008465 0.000849 -0.002409 0.001248 2 H -0.019872 0.000017 0.002422 -0.000224 -0.000140 -0.000190 3 H 0.002839 0.000032 0.000693 0.000116 0.000155 -0.000005 4 H 0.005799 0.000010 -0.001232 -0.000069 -0.000135 0.000183 5 C -0.117700 -0.000679 0.037836 -0.002408 0.007828 -0.007185 6 H -0.012914 -0.000142 0.003897 -0.000432 0.000698 -0.001419 7 C 1.081653 -0.000076 -0.088304 -0.013089 -0.031980 0.002189 8 H -0.000076 -0.000471 0.000063 -0.000063 0.000045 0.000058 9 C -0.088304 0.000063 -0.032636 -0.015795 0.041831 -0.006967 10 H -0.013089 -0.000063 -0.015795 0.015336 -0.011961 0.007008 11 H -0.031980 0.000045 0.041831 -0.011961 0.052683 -0.009650 12 C 0.002189 0.000058 -0.006967 0.007008 -0.009650 0.052567 13 H -0.001024 -0.000006 -0.001095 0.002117 -0.002714 -0.001379 14 H 0.001368 0.000006 0.000321 -0.000383 -0.000107 0.002388 15 H -0.006143 -0.000047 -0.002044 0.002736 -0.002502 0.003784 16 O 0.002873 0.000845 -0.000619 0.001080 -0.000684 0.001739 17 O -0.004653 0.000119 0.001082 -0.000831 0.000200 -0.000811 18 H -0.003087 -0.000054 -0.001417 0.000373 -0.000581 0.001237 19 O 0.001313 0.000060 0.008844 0.002203 -0.001084 -0.002678 20 O -0.009098 -0.000095 -0.019778 0.001513 -0.003503 0.007867 13 14 15 16 17 18 1 C 0.000084 -0.000002 0.000531 0.001460 0.000022 0.000612 2 H -0.000002 -0.000010 0.000069 -0.002020 0.000177 -0.000080 3 H 0.000007 -0.000017 -0.000036 -0.000234 0.000156 -0.000038 4 H -0.000013 0.000027 0.000023 0.000040 -0.000286 0.000105 5 C -0.000630 -0.000151 -0.002786 -0.015551 0.003267 0.000383 6 H 0.000005 -0.000102 -0.000138 -0.004409 -0.000340 0.000047 7 C -0.001024 0.001368 -0.006143 0.002873 -0.004653 -0.003087 8 H -0.000006 0.000006 -0.000047 0.000845 0.000119 -0.000054 9 C -0.001095 0.000321 -0.002044 -0.000619 0.001082 -0.001417 10 H 0.002117 -0.000383 0.002736 0.001080 -0.000831 0.000373 11 H -0.002714 -0.000107 -0.002502 -0.000684 0.000200 -0.000581 12 C -0.001379 0.002388 0.003784 0.001739 -0.000811 0.001237 13 H 0.001755 -0.002163 0.001306 0.000051 -0.000193 0.000290 14 H -0.002163 -0.000861 0.001503 -0.000096 0.000208 0.000052 15 H 0.001306 0.001503 -0.004094 0.000324 0.000126 -0.000114 16 O 0.000051 -0.000096 0.000324 0.027581 0.000273 -0.000024 17 O -0.000193 0.000208 0.000126 0.000273 0.003997 0.000223 18 H 0.000290 0.000052 -0.000114 -0.000024 0.000223 -0.015033 19 O 0.000828 -0.000194 0.000285 -0.002374 -0.000140 -0.008131 20 O 0.001685 0.000393 0.001940 0.003532 0.000029 0.021764 19 20 1 C -0.008018 0.006269 2 H 0.000760 -0.000210 3 H -0.000617 -0.000278 4 H -0.000574 0.000532 5 C 0.012064 -0.026050 6 H 0.008390 -0.012078 7 C 0.001313 -0.009098 8 H 0.000060 -0.000095 9 C 0.008844 -0.019778 10 H 0.002203 0.001513 11 H -0.001084 -0.003503 12 C -0.002678 0.007867 13 H 0.000828 0.001685 14 H -0.000194 0.000393 15 H 0.000285 0.001940 16 O -0.002374 0.003532 17 O -0.000140 0.000029 18 H -0.008131 0.021764 19 O 0.093243 -0.133108 20 O -0.133108 0.378085 Mulliken charges and spin densities: 1 2 1 C -1.027370 0.045358 2 H 0.281542 -0.003569 3 H 0.276921 0.006176 4 H 0.220262 0.006788 5 C 0.592349 -0.083452 6 H 0.416222 0.006289 7 C 0.748424 0.830648 8 H 0.111982 -0.000155 9 C -0.340397 -0.081363 10 H 0.274126 -0.011923 11 H 0.237903 0.035990 12 C -1.012758 0.049982 13 H 0.282363 -0.001091 14 H 0.163091 0.002181 15 H 0.367891 -0.005277 16 O -0.483145 0.013787 17 O -0.255172 0.002623 18 H 0.215624 -0.003473 19 O -0.701611 -0.028928 20 O -0.368247 0.219411 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.248645 0.054753 5 C 1.008571 -0.077164 7 C 0.748424 0.830648 9 C 0.171632 -0.057296 12 C -0.199413 0.045795 16 O -0.483145 0.013787 17 O -0.143190 0.002468 19 O -0.701611 -0.028928 20 O -0.152623 0.215937 Electronic spatial extent (au): = 1263.1087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5784 Y= -0.7762 Z= 0.1591 Tot= 0.9810 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.5907 YY= -60.9628 ZZ= -49.7905 XY= 5.3449 XZ= -1.2643 YZ= 3.8399 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5240 YY= -6.8481 ZZ= 4.3241 XY= 5.3449 XZ= -1.2643 YZ= 3.8399 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0065 YYY= -6.6358 ZZZ= 26.0412 XYY= 4.3515 XXY= 5.5663 XXZ= 8.0237 XZZ= 5.6400 YZZ= 7.3801 YYZ= -1.0686 XYZ= -0.2684 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -734.2981 YYYY= -467.5652 ZZZZ= -351.6726 XXXY= -12.7993 XXXZ= 0.7376 YYYX= 4.0331 YYYZ= -4.3794 ZZZX= 27.4499 ZZZY= 9.2458 XXYY= -204.0743 XXZZ= -176.8804 YYZZ= -145.4092 XXYZ= 9.9220 YYXZ= 0.4089 ZZXY= -1.7778 N-N= 5.107959487033D+02 E-N=-2.189039850646D+03 KE= 4.950576563903D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.03413 38.37361 13.69266 12.80006 2 H(1) -0.00050 -2.24995 -0.80284 -0.75050 3 H(1) 0.00043 1.93641 0.69096 0.64592 4 H(1) 0.00361 16.15277 5.76371 5.38799 5 C(13) -0.02345 -26.36133 -9.40638 -8.79319 6 H(1) 0.00169 7.54378 2.69181 2.51633 7 C(13) 0.03316 37.27361 13.30015 12.43314 8 H(1) -0.00003 -0.11842 -0.04226 -0.03950 9 C(13) -0.01665 -18.72186 -6.68042 -6.24494 10 H(1) 0.00075 3.36339 1.20014 1.12191 11 H(1) 0.01655 73.97189 26.39501 24.67437 12 C(13) 0.03425 38.50009 13.73779 12.84225 13 H(1) -0.00053 -2.37740 -0.84831 -0.79301 14 H(1) 0.00165 7.36975 2.62971 2.45828 15 H(1) -0.00059 -2.62129 -0.93534 -0.87437 16 O(17) 0.02140 -12.96960 -4.62788 -4.32619 17 O(17) 0.00424 -2.57293 -0.91809 -0.85824 18 H(1) -0.00212 -9.49545 -3.38821 -3.16734 19 O(17) 0.24265 -147.09243 -52.48623 -49.06475 20 O(17) 0.14749 -89.41050 -31.90389 -29.82413 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.028433 -0.021331 -0.007102 2 Atom 0.003830 -0.000755 -0.003075 3 Atom 0.004273 -0.005101 0.000828 4 Atom 0.006753 -0.004473 -0.002281 5 Atom 0.012654 -0.004300 -0.008354 6 Atom 0.008529 -0.005656 -0.002873 7 Atom -0.397149 -0.424671 0.821820 8 Atom -0.000891 -0.002834 0.003726 9 Atom -0.009468 0.008646 0.000822 10 Atom -0.007917 0.014311 -0.006395 11 Atom -0.002589 0.000354 0.002235 12 Atom 0.026691 -0.014363 -0.012328 13 Atom 0.008980 -0.002589 -0.006390 14 Atom 0.000052 0.003217 -0.003269 15 Atom -0.002684 0.000045 0.002639 16 Atom 0.020891 -0.012218 -0.008673 17 Atom 0.008986 -0.007745 -0.001242 18 Atom -0.000888 0.004036 -0.003147 19 Atom 0.115709 0.386968 -0.502677 20 Atom -0.391929 -0.017089 0.409018 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.011066 -0.028528 0.005110 2 Atom -0.005531 -0.004739 0.004926 3 Atom 0.003532 -0.007116 -0.004977 4 Atom 0.000106 0.000982 0.000732 5 Atom -0.013382 0.005896 -0.001480 6 Atom 0.008158 0.007698 0.005164 7 Atom 0.088251 -0.352051 -0.305844 8 Atom -0.000937 0.003839 -0.000300 9 Atom 0.012392 -0.001537 -0.005398 10 Atom -0.000392 -0.001655 0.003398 11 Atom 0.007571 0.008068 0.009599 12 Atom 0.022269 -0.025953 -0.010018 13 Atom 0.002330 -0.002404 0.000224 14 Atom 0.005353 -0.000585 0.001280 15 Atom 0.005873 -0.004305 -0.005411 16 Atom -0.047855 0.043371 -0.040055 17 Atom -0.008827 0.005372 -0.003440 18 Atom 0.022188 -0.029853 -0.003097 19 Atom 0.289453 0.175659 0.039840 20 Atom -0.204901 -0.302106 0.633270 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0242 -3.242 -1.157 -1.081 0.4099 0.7948 0.4474 1 C(13) Bbb -0.0223 -2.991 -1.067 -0.998 0.2992 -0.5806 0.7572 Bcc 0.0465 6.234 2.224 2.079 0.8616 -0.1765 -0.4758 Baa -0.0070 -3.730 -1.331 -1.244 0.0503 -0.5913 0.8049 2 H(1) Bbb -0.0038 -2.020 -0.721 -0.674 0.6884 0.6044 0.4010 Bcc 0.0108 5.750 2.052 1.918 0.7236 -0.5339 -0.4375 Baa -0.0080 -4.246 -1.515 -1.416 0.0652 0.8447 0.5313 3 H(1) Bbb -0.0039 -2.107 -0.752 -0.703 0.6900 -0.4228 0.5875 Bcc 0.0119 6.354 2.267 2.119 0.7208 0.3283 -0.6104 Baa -0.0047 -2.506 -0.894 -0.836 0.0166 0.9551 -0.2959 4 H(1) Bbb -0.0022 -1.155 -0.412 -0.385 -0.1080 0.2959 0.9491 Bcc 0.0069 3.661 1.306 1.221 0.9940 0.0162 0.1080 Baa -0.0125 -1.671 -0.596 -0.557 0.4999 0.7384 -0.4526 5 C(13) Bbb -0.0087 -1.173 -0.418 -0.391 0.0659 0.4886 0.8700 Bcc 0.0212 2.844 1.015 0.949 0.8636 -0.4647 0.1956 Baa -0.0100 -5.357 -1.911 -1.787 -0.2254 0.8890 -0.3985 6 H(1) Bbb -0.0065 -3.484 -1.243 -1.162 -0.5381 0.2274 0.8116 Bcc 0.0166 8.841 3.155 2.949 0.8122 0.3974 0.4271 Baa -0.5003 -67.140 -23.957 -22.396 -0.5848 0.8106 0.0318 7 C(13) Bbb -0.4876 -65.426 -23.346 -21.824 0.7706 0.5428 0.3340 Bcc 0.9879 132.567 47.303 44.219 -0.2535 -0.2198 0.9420 Baa -0.0036 -1.947 -0.695 -0.650 0.6777 0.6591 -0.3260 8 H(1) Bbb -0.0023 -1.231 -0.439 -0.411 -0.5429 0.7476 0.3826 Bcc 0.0060 3.178 1.134 1.060 0.4959 -0.0823 0.8645 Baa -0.0158 -2.125 -0.758 -0.709 0.8840 -0.4626 -0.0684 9 C(13) Bbb -0.0010 -0.135 -0.048 -0.045 0.2087 0.2595 0.9429 Bcc 0.0168 2.259 0.806 0.754 0.4184 0.8478 -0.3259 Baa -0.0091 -4.847 -1.730 -1.617 0.8066 -0.0717 0.5867 10 H(1) Bbb -0.0058 -3.088 -1.102 -1.030 -0.5903 -0.1457 0.7939 Bcc 0.0149 7.936 2.832 2.647 -0.0286 0.9867 0.1599 Baa -0.0088 -4.720 -1.684 -1.574 0.8282 -0.5450 -0.1309 11 H(1) Bbb -0.0083 -4.426 -1.579 -1.477 -0.2738 -0.5971 0.7540 Bcc 0.0171 9.146 3.264 3.051 0.4891 0.5886 0.6437 Baa -0.0257 -3.451 -1.231 -1.151 0.5372 -0.3970 0.7442 12 C(13) Bbb -0.0233 -3.130 -1.117 -1.044 -0.1035 0.8446 0.5253 Bcc 0.0490 6.581 2.348 2.195 0.8371 0.3592 -0.4126 Baa -0.0068 -3.650 -1.302 -1.218 0.1694 -0.1441 0.9750 13 H(1) Bbb -0.0029 -1.560 -0.557 -0.520 -0.1559 0.9729 0.1709 Bcc 0.0098 5.210 1.859 1.738 0.9731 0.1810 -0.1423 Baa -0.0049 -2.616 -0.933 -0.872 0.6129 -0.5004 0.6116 14 H(1) Bbb -0.0024 -1.258 -0.449 -0.420 -0.5239 0.3220 0.7885 Bcc 0.0073 3.874 1.382 1.292 0.5915 0.8037 0.0648 Baa -0.0073 -3.921 -1.399 -1.308 0.7833 -0.6216 0.0008 15 H(1) Bbb -0.0033 -1.770 -0.632 -0.590 0.4052 0.5116 0.7577 Bcc 0.0107 5.691 2.031 1.898 -0.4714 -0.5932 0.6526 Baa -0.0515 3.729 1.331 1.244 0.2080 0.8107 0.5472 16 O(17) Bbb -0.0384 2.777 0.991 0.926 0.7002 0.2672 -0.6620 Bcc 0.0899 -6.506 -2.321 -2.170 0.6830 -0.5209 0.5121 Baa -0.0117 0.844 0.301 0.281 0.3645 0.9238 0.1170 17 O(17) Bbb -0.0035 0.256 0.091 0.085 -0.3756 0.0308 0.9263 Bcc 0.0152 -1.100 -0.392 -0.367 0.8521 -0.3816 0.3583 Baa -0.0367 -19.605 -6.996 -6.540 0.7174 -0.3443 0.6057 18 H(1) Bbb -0.0015 -0.788 -0.281 -0.263 -0.1159 0.7983 0.5910 Bcc 0.0382 20.393 7.277 6.802 0.6870 0.4942 -0.5328 Baa -0.5506 39.843 14.217 13.290 -0.2722 0.0432 0.9613 19 O(17) Bbb -0.0357 2.585 0.923 0.862 0.7881 -0.5631 0.2484 Bcc 0.5864 -42.428 -15.139 -14.152 0.5520 0.8252 0.1192 Baa -0.4944 35.772 12.765 11.932 0.8868 -0.1826 0.4246 20 O(17) Bbb -0.4681 33.869 12.085 11.297 0.3820 0.8067 -0.4509 Bcc 0.9624 -69.641 -24.850 -23.230 -0.2602 0.5620 0.7851 --------------------------------------------------------------------------------- 1\1\GINC-NODE235\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\15-Nov-2017\ 0\\# opt=modredundant freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0, 2\C,-2.074868092,0.6722952605,1.2098637063\H,-1.9256105125,-0.05814077 19,2.0044281058\H,-1.8752397532,1.666387589,1.6058658984\H,-3.11269223 87,0.6256934048,0.8824113311\C,-1.1372202661,0.3973414647,0.0418928639 \H,-1.2848996203,1.1426820042,-0.7440068495\C,0.3038546379,0.423239043 1,0.4443108523\H,-1.2280531899,-0.9040422644,-2.2904710434\C,0.9516879 306,-0.6575777682,1.2424206179\H,0.1888805009,-1.3820938368,1.52777780 4\H,1.3593885454,-0.2346569651,2.1660145139\C,2.0775214166,-1.35877891 75,0.4750693342\H,2.8511297875,-0.6439097908,0.1920564323\H,2.54472560 6,-2.1228910891,1.0954177754\H,1.6907642766,-1.8357074622,-0.424582469 6\O,-1.5376526489,-0.8875886342,-0.4379087003\O,-0.7200761208,-1.24230 42934,-1.5451402229\H,1.713410088,0.7479489266,-1.6338988903\O,1.06080 83659,1.4295460625,0.0404616491\O,1.1304452869,1.4953750383,-1.4555397 088\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8441718\S2=0.762543\S2 -1=0.\S2A=0.750079\RMSD=6.871e-09\RMSF=2.918e-03\Dipole=-0.2354036,-0. 2988389,0.0651608\Quadrupole=1.6483232,-5.6295799,3.9812567,-4.2580125 ,0.7308075,0.9589501\PG=C01 [X(C5H11O4)]\\@ LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 3 days 20 hours 47 minutes 19.6 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 13:46:50 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-14-b044.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-2.074868092,0.6722952605,1.2098637063 H,0,-1.9256105125,-0.0581407719,2.0044281058 H,0,-1.8752397532,1.666387589,1.6058658984 H,0,-3.1126922387,0.6256934048,0.8824113311 C,0,-1.1372202661,0.3973414647,0.0418928639 H,0,-1.2848996203,1.1426820042,-0.7440068495 C,0,0.3038546379,0.4232390431,0.4443108523 H,0,-1.2280531899,-0.9040422644,-2.2904710434 C,0,0.9516879306,-0.6575777682,1.2424206179 H,0,0.1888805009,-1.3820938368,1.527777804 H,0,1.3593885454,-0.2346569651,2.1660145139 C,0,2.0775214166,-1.3587789175,0.4750693342 H,0,2.8511297875,-0.6439097908,0.1920564323 H,0,2.544725606,-2.1228910891,1.0954177754 H,0,1.6907642766,-1.8357074622,-0.4245824696 O,0,-1.5376526489,-0.8875886342,-0.4379087003 O,0,-0.7200761208,-1.2423042934,-1.5451402229 H,0,1.713410088,0.7479489266,-1.6338988903 O,0,1.0608083659,1.4295460625,0.0404616491 O,0,1.1304452869,1.4953750383,-1.4555397088 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0885 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5228 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0932 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.4964 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4288 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.4916 calculate D2E/DX2 analytically ! ! R9 R(7,19) 1.3224 calculate D2E/DX2 analytically ! ! R10 R(8,17) 0.9633 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0946 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5323 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0907 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0895 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0892 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4213 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9645 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4991 frozen, calculate D2E/DX2 analyt! ! A1 A(2,1,3) 108.7726 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.7274 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.728 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.8548 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.3294 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.3875 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.189 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 112.5555 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 104.3215 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.1576 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 109.5043 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 112.0705 calculate D2E/DX2 analytically ! ! A13 A(5,7,9) 123.3402 calculate D2E/DX2 analytically ! ! A14 A(5,7,19) 118.8344 calculate D2E/DX2 analytically ! ! A15 A(9,7,19) 117.7881 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 108.5272 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 109.4686 calculate D2E/DX2 analytically ! ! A18 A(7,9,12) 112.5036 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 107.2518 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 109.9434 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 109.0076 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 110.5571 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 110.5408 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 110.6773 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 107.6542 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 108.9362 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 108.3891 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 108.9541 calculate D2E/DX2 analytically ! ! A29 A(8,17,16) 102.2261 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 111.3937 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 100.2876 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -179.2452 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -58.4307 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 63.3019 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -59.4184 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 61.3961 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -176.8713 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 60.2992 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -178.8863 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -57.1537 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,9) 73.2035 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,19) -109.068 calculate D2E/DX2 analytically ! ! D12 D(6,5,7,9) -164.8245 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,19) 12.9041 calculate D2E/DX2 analytically ! ! D14 D(16,5,7,9) -44.0184 calculate D2E/DX2 analytically ! ! D15 D(16,5,7,19) 133.7102 calculate D2E/DX2 analytically ! ! D16 D(1,5,16,17) 179.7715 calculate D2E/DX2 analytically ! ! D17 D(6,5,16,17) 61.8476 calculate D2E/DX2 analytically ! ! D18 D(7,5,16,17) -58.1761 calculate D2E/DX2 analytically ! ! D19 D(5,7,9,10) -4.5346 calculate D2E/DX2 analytically ! ! D20 D(5,7,9,11) -121.2922 calculate D2E/DX2 analytically ! ! D21 D(5,7,9,12) 117.3509 calculate D2E/DX2 analytically ! ! D22 D(19,7,9,10) 177.7146 calculate D2E/DX2 analytically ! ! D23 D(19,7,9,11) 60.957 calculate D2E/DX2 analytically ! ! D24 D(19,7,9,12) -60.3999 calculate D2E/DX2 analytically ! ! D25 D(5,7,19,20) -60.7298 calculate D2E/DX2 analytically ! ! D26 D(9,7,19,20) 117.1253 calculate D2E/DX2 analytically ! ! D27 D(7,9,12,13) 59.4175 calculate D2E/DX2 analytically ! ! D28 D(7,9,12,14) 178.5221 calculate D2E/DX2 analytically ! ! D29 D(7,9,12,15) -61.3788 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,13) -179.504 calculate D2E/DX2 analytically ! ! D31 D(10,9,12,14) -60.3995 calculate D2E/DX2 analytically ! ! D32 D(10,9,12,15) 59.6997 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,13) -62.2022 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,14) 56.9024 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,15) 177.0016 calculate D2E/DX2 analytically ! ! D36 D(5,16,17,8) -91.4277 calculate D2E/DX2 analytically ! ! D37 D(7,19,20,18) -74.0081 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 6 0 -2.074868 0.672295 1.209864 2 1 0 -1.925611 -0.058141 2.004428 3 1 0 -1.875240 1.666388 1.605866 4 1 0 -3.112692 0.625693 0.882411 5 6 0 -1.137220 0.397341 0.041893 6 1 0 -1.284900 1.142682 -0.744007 7 6 0 0.303855 0.423239 0.444311 8 1 0 -1.228053 -0.904042 -2.290471 9 6 0 0.951688 -0.657578 1.242421 10 1 0 0.188881 -1.382094 1.527778 11 1 0 1.359389 -0.234657 2.166015 12 6 0 2.077521 -1.358779 0.475069 13 1 0 2.851130 -0.643910 0.192056 14 1 0 2.544726 -2.122891 1.095418 15 1 0 1.690764 -1.835707 -0.424582 16 8 0 -1.537653 -0.887589 -0.437909 17 8 0 -0.720076 -1.242304 -1.545140 18 1 0 1.713410 0.747949 -1.633899 19 8 0 1.060808 1.429546 0.040462 20 8 0 1.130445 1.495375 -1.455540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089563 0.000000 3 H 1.088526 1.770702 0.000000 4 H 1.089255 1.770795 1.771361 0.000000 5 C 1.522806 2.163462 2.145032 2.158959 0.000000 6 H 2.159380 3.066982 2.478845 2.500668 1.093151 7 C 2.511259 2.763369 2.764612 3.450466 1.496432 8 H 3.931193 4.432640 4.712473 3.994889 2.672409 9 C 3.306004 3.036252 3.677557 4.277333 2.630144 10 H 3.073458 2.539905 3.682381 3.917664 2.670728 11 H 3.678438 3.293704 3.793489 4.731527 3.338318 12 C 4.680547 4.478355 5.104376 5.571569 3.688654 13 H 5.199402 5.142476 5.447467 6.136420 4.124765 14 H 5.400631 5.007334 5.844252 6.293367 4.584562 15 H 4.810559 4.705104 5.394791 5.553370 3.633401 16 O 2.331736 2.608353 3.288430 2.552257 1.428846 17 O 3.618176 3.931284 4.441141 3.886777 2.319724 18 H 4.737485 5.208615 4.921180 5.444082 3.325251 19 O 3.431238 3.871573 3.335710 4.332801 2.428328 20 O 4.249220 4.870756 4.293669 4.922050 2.930919 6 7 8 9 10 6 H 0.000000 7 C 2.110412 0.000000 8 H 2.565904 3.404034 0.000000 9 C 3.491297 1.491587 4.158526 0.000000 10 H 3.702368 2.108636 4.100641 1.090058 0.000000 11 H 4.166239 2.123969 5.196460 1.094581 1.758990 12 C 4.364554 2.514444 4.333800 1.532322 2.162337 13 H 4.601615 2.773274 4.782295 2.170560 3.068654 14 H 5.358496 3.453726 5.213799 2.169452 2.507134 15 H 4.222252 2.789504 3.587344 2.170973 2.504622 16 O 2.068714 2.426464 1.878326 3.012180 2.662588 17 O 2.578565 2.789334 0.963317 3.302604 3.207580 18 H 3.152393 2.532042 3.436913 3.290735 4.105785 19 O 2.489985 1.322394 4.014694 2.410954 3.298134 20 O 2.542550 2.332844 3.466530 3.456320 4.250477 11 12 13 14 15 11 H 0.000000 12 C 2.153755 0.000000 13 H 2.507846 1.090690 0.000000 14 H 2.473182 1.089486 1.759924 0.000000 15 H 3.063391 1.089227 1.773999 1.766954 0.000000 16 O 3.949631 3.758328 4.440456 4.532425 3.364786 17 O 4.371750 3.452733 4.016147 4.290327 2.723955 18 H 3.940836 3.003103 2.562380 4.047466 2.852760 19 O 2.716008 2.999558 2.743620 3.991836 3.357825 20 O 4.020085 3.573570 3.201854 4.647518 3.531705 16 17 18 19 20 16 O 0.000000 17 O 1.421343 0.000000 18 H 3.830768 3.144971 0.000000 19 O 3.514250 3.581127 1.921964 0.000000 20 O 3.719252 3.305654 0.964524 1.499067 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.159987 0.122680 -1.295318 2 1 0 2.018112 -0.849026 -1.767340 3 1 0 2.010356 0.900179 -2.042308 4 1 0 3.181601 0.184587 -0.922562 5 6 0 1.167271 0.319205 -0.157411 6 1 0 1.308425 1.301527 0.300955 7 6 0 -0.254719 0.216760 -0.612116 8 1 0 1.119849 -0.018552 2.493144 9 6 0 -0.906239 -1.073034 -0.981964 10 1 0 -0.157618 -1.864181 -0.938618 11 1 0 -1.261816 -1.018868 -2.015762 12 6 0 -2.085231 -1.418341 -0.066129 13 1 0 -2.844872 -0.636839 -0.108597 14 1 0 -2.552769 -2.350990 -0.380060 15 1 0 -1.751439 -1.531194 0.964533 16 8 0 1.504171 -0.700083 0.785537 17 8 0 0.631095 -0.602200 1.902844 18 1 0 -1.734964 1.317135 1.122615 19 8 0 -0.992692 1.313423 -0.650227 20 8 0 -1.120233 1.934186 0.708298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6970703 1.2666675 1.2106419 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 510.8081367255 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 = 510.7959487033 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.96D-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-14-b044.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 = 0.7625 S= 0.5063 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) = -497.844171805 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7625 S= 0.5063 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7625, after 0.7501 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 0.82065764D+02 **** Warning!!: The largest beta MO coefficient is 0.81401043D+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= 6.64D+01 1.42D+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= 8.99D+00 2.46D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.64D-01 1.31D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.31D-02 1.89D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.98D-04 1.51D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.37D-06 1.20D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.83D-08 1.45D-05. 50 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 3.19D-10 1.21D-06. 10 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.40D-12 1.01D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.39D-14 1.33D-08. 1 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.98D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 484 with 63 vectors. Isotropic polarizability for W= 0.000000 86.56 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 -- -19.32468 -19.32103 -19.31660 -19.30022 -10.35199 Alpha occ. eigenvalues -- -10.35145 -10.29551 -10.29043 -10.28118 -1.24548 Alpha occ. eigenvalues -- -1.22734 -1.05303 -1.02520 -0.89120 -0.86052 Alpha occ. eigenvalues -- -0.77806 -0.73231 -0.67728 -0.65079 -0.60919 Alpha occ. eigenvalues -- -0.58076 -0.56984 -0.55175 -0.53929 -0.53458 Alpha occ. eigenvalues -- -0.52763 -0.48818 -0.48036 -0.46737 -0.46395 Alpha occ. eigenvalues -- -0.44793 -0.43705 -0.40789 -0.39435 -0.38903 Alpha occ. eigenvalues -- -0.35977 -0.27253 Alpha virt. eigenvalues -- 0.02946 0.03277 0.03478 0.04508 0.05107 Alpha virt. eigenvalues -- 0.05202 0.05783 0.05960 0.06767 0.07513 Alpha virt. eigenvalues -- 0.07904 0.08309 0.09478 0.09965 0.10373 Alpha virt. eigenvalues -- 0.11336 0.11652 0.12047 0.12445 0.12873 Alpha virt. eigenvalues -- 0.13316 0.13790 0.14214 0.14311 0.14792 Alpha virt. eigenvalues -- 0.15137 0.15739 0.16461 0.17106 0.17998 Alpha virt. eigenvalues -- 0.18287 0.18675 0.19118 0.19839 0.20845 Alpha virt. eigenvalues -- 0.21166 0.21687 0.21869 0.22844 0.23363 Alpha virt. eigenvalues -- 0.23585 0.23996 0.24751 0.25199 0.25461 Alpha virt. eigenvalues -- 0.25671 0.26792 0.27004 0.27662 0.27937 Alpha virt. eigenvalues -- 0.28252 0.28743 0.29680 0.30497 0.31081 Alpha virt. eigenvalues -- 0.31704 0.31982 0.32532 0.32830 0.33506 Alpha virt. eigenvalues -- 0.33907 0.34682 0.35240 0.35524 0.35692 Alpha virt. eigenvalues -- 0.36198 0.36474 0.37028 0.37600 0.38177 Alpha virt. eigenvalues -- 0.38806 0.39552 0.39761 0.40000 0.40428 Alpha virt. eigenvalues -- 0.41156 0.41785 0.42155 0.42284 0.42658 Alpha virt. eigenvalues -- 0.43122 0.43666 0.44208 0.44940 0.45286 Alpha virt. eigenvalues -- 0.45610 0.45890 0.46418 0.46779 0.47315 Alpha virt. eigenvalues -- 0.47365 0.48252 0.48696 0.49550 0.50083 Alpha virt. eigenvalues -- 0.50242 0.51041 0.51811 0.52219 0.52890 Alpha virt. eigenvalues -- 0.53405 0.53788 0.54498 0.54657 0.55222 Alpha virt. eigenvalues -- 0.55356 0.56093 0.56844 0.57051 0.57847 Alpha virt. eigenvalues -- 0.58145 0.59187 0.59511 0.59981 0.60988 Alpha virt. eigenvalues -- 0.61700 0.62410 0.63240 0.63620 0.63863 Alpha virt. eigenvalues -- 0.65715 0.66510 0.67489 0.68395 0.69151 Alpha virt. eigenvalues -- 0.70143 0.71076 0.71819 0.72254 0.73179 Alpha virt. eigenvalues -- 0.73997 0.74403 0.75345 0.76017 0.76350 Alpha virt. eigenvalues -- 0.76638 0.77482 0.78291 0.78674 0.79508 Alpha virt. eigenvalues -- 0.80178 0.80616 0.80938 0.81632 0.82707 Alpha virt. eigenvalues -- 0.83352 0.83672 0.84737 0.85379 0.86718 Alpha virt. eigenvalues -- 0.86952 0.87631 0.87902 0.88179 0.89457 Alpha virt. eigenvalues -- 0.90001 0.90622 0.91297 0.91634 0.91938 Alpha virt. eigenvalues -- 0.92279 0.93568 0.94895 0.95511 0.95610 Alpha virt. eigenvalues -- 0.95890 0.96478 0.97314 0.97826 0.98513 Alpha virt. eigenvalues -- 0.98905 0.99742 0.99912 1.01332 1.01752 Alpha virt. eigenvalues -- 1.02152 1.02457 1.02761 1.03642 1.04921 Alpha virt. eigenvalues -- 1.06024 1.06543 1.07209 1.07800 1.08046 Alpha virt. eigenvalues -- 1.09021 1.09782 1.10395 1.10697 1.11499 Alpha virt. eigenvalues -- 1.12218 1.13063 1.13411 1.14327 1.14612 Alpha virt. eigenvalues -- 1.15053 1.15790 1.16556 1.16817 1.17863 Alpha virt. eigenvalues -- 1.18200 1.18495 1.19383 1.20298 1.21817 Alpha virt. eigenvalues -- 1.22640 1.23820 1.24107 1.24333 1.25458 Alpha virt. eigenvalues -- 1.25636 1.26442 1.27257 1.28566 1.28754 Alpha virt. eigenvalues -- 1.29451 1.30197 1.30620 1.32390 1.33518 Alpha virt. eigenvalues -- 1.33908 1.34735 1.35878 1.36340 1.36919 Alpha virt. eigenvalues -- 1.37886 1.38810 1.39610 1.40603 1.41367 Alpha virt. eigenvalues -- 1.41946 1.42782 1.44099 1.45187 1.45343 Alpha virt. eigenvalues -- 1.46538 1.47073 1.47953 1.49024 1.49355 Alpha virt. eigenvalues -- 1.50343 1.50469 1.51618 1.52551 1.53040 Alpha virt. eigenvalues -- 1.53925 1.54377 1.55101 1.55896 1.57095 Alpha virt. eigenvalues -- 1.57432 1.57939 1.58819 1.59410 1.60802 Alpha virt. eigenvalues -- 1.61765 1.62038 1.62860 1.63561 1.63867 Alpha virt. eigenvalues -- 1.64062 1.65267 1.65927 1.66953 1.68038 Alpha virt. eigenvalues -- 1.69215 1.69404 1.70007 1.70860 1.71822 Alpha virt. eigenvalues -- 1.71965 1.72806 1.73190 1.74387 1.75371 Alpha virt. eigenvalues -- 1.76557 1.76992 1.78338 1.78977 1.80591 Alpha virt. eigenvalues -- 1.81404 1.81721 1.82257 1.83271 1.84578 Alpha virt. eigenvalues -- 1.85487 1.85916 1.86487 1.87701 1.88103 Alpha virt. eigenvalues -- 1.89257 1.89999 1.90890 1.91884 1.92792 Alpha virt. eigenvalues -- 1.93495 1.94056 1.96350 1.97273 1.98688 Alpha virt. eigenvalues -- 2.00650 2.01896 2.03507 2.04114 2.04250 Alpha virt. eigenvalues -- 2.06055 2.07236 2.08683 2.09244 2.10058 Alpha virt. eigenvalues -- 2.10811 2.11963 2.12690 2.14136 2.14812 Alpha virt. eigenvalues -- 2.15453 2.15761 2.16926 2.18064 2.19494 Alpha virt. eigenvalues -- 2.20806 2.22190 2.23226 2.23987 2.26169 Alpha virt. eigenvalues -- 2.26512 2.27913 2.29724 2.31055 2.32200 Alpha virt. eigenvalues -- 2.32955 2.33513 2.34748 2.37759 2.38354 Alpha virt. eigenvalues -- 2.39161 2.39938 2.40354 2.41700 2.43259 Alpha virt. eigenvalues -- 2.43950 2.47121 2.48827 2.49323 2.50741 Alpha virt. eigenvalues -- 2.52969 2.53724 2.55440 2.55718 2.57226 Alpha virt. eigenvalues -- 2.60691 2.61303 2.62491 2.64828 2.67375 Alpha virt. eigenvalues -- 2.68315 2.70334 2.72630 2.72979 2.74043 Alpha virt. eigenvalues -- 2.75422 2.76217 2.78391 2.80056 2.81546 Alpha virt. eigenvalues -- 2.82567 2.84201 2.86174 2.89052 2.91110 Alpha virt. eigenvalues -- 2.93971 2.94368 2.96053 2.98307 2.99929 Alpha virt. eigenvalues -- 3.00852 3.03553 3.04976 3.06771 3.10551 Alpha virt. eigenvalues -- 3.11612 3.14954 3.18278 3.19282 3.21330 Alpha virt. eigenvalues -- 3.21819 3.23361 3.23887 3.25534 3.27108 Alpha virt. eigenvalues -- 3.28884 3.30312 3.30850 3.32185 3.34302 Alpha virt. eigenvalues -- 3.35469 3.36259 3.37481 3.38930 3.41304 Alpha virt. eigenvalues -- 3.42471 3.43388 3.43888 3.44786 3.46524 Alpha virt. eigenvalues -- 3.48282 3.49127 3.50006 3.50984 3.53184 Alpha virt. eigenvalues -- 3.54799 3.55108 3.55438 3.57444 3.59016 Alpha virt. eigenvalues -- 3.61071 3.61656 3.64022 3.64727 3.65395 Alpha virt. eigenvalues -- 3.67548 3.68385 3.69805 3.71643 3.72149 Alpha virt. eigenvalues -- 3.74528 3.75324 3.75806 3.77213 3.77821 Alpha virt. eigenvalues -- 3.79585 3.81417 3.82789 3.84147 3.85609 Alpha virt. eigenvalues -- 3.87092 3.88014 3.88353 3.90670 3.92661 Alpha virt. eigenvalues -- 3.93204 3.94950 3.97101 3.97890 3.98992 Alpha virt. eigenvalues -- 3.99765 4.01628 4.02438 4.04039 4.04716 Alpha virt. eigenvalues -- 4.05709 4.06925 4.08463 4.09640 4.10573 Alpha virt. eigenvalues -- 4.12297 4.14045 4.15590 4.17694 4.18809 Alpha virt. eigenvalues -- 4.20417 4.22010 4.23576 4.25367 4.26677 Alpha virt. eigenvalues -- 4.27253 4.29152 4.30029 4.31263 4.32746 Alpha virt. eigenvalues -- 4.34807 4.35396 4.37115 4.37911 4.40241 Alpha virt. eigenvalues -- 4.41169 4.42302 4.43913 4.46152 4.46850 Alpha virt. eigenvalues -- 4.48827 4.49680 4.50736 4.52556 4.53111 Alpha virt. eigenvalues -- 4.54061 4.57413 4.58457 4.59718 4.60120 Alpha virt. eigenvalues -- 4.62159 4.64887 4.65524 4.66820 4.67450 Alpha virt. eigenvalues -- 4.69006 4.70991 4.71414 4.73593 4.74892 Alpha virt. eigenvalues -- 4.75579 4.77499 4.80083 4.82115 4.83133 Alpha virt. eigenvalues -- 4.87372 4.88101 4.89940 4.92141 4.93228 Alpha virt. eigenvalues -- 4.95297 4.96797 4.98484 4.99506 5.01456 Alpha virt. eigenvalues -- 5.03149 5.03856 5.07119 5.07738 5.09730 Alpha virt. eigenvalues -- 5.11514 5.12627 5.13884 5.15102 5.16228 Alpha virt. eigenvalues -- 5.17239 5.18567 5.19753 5.21643 5.22455 Alpha virt. eigenvalues -- 5.24341 5.26248 5.27203 5.28274 5.29967 Alpha virt. eigenvalues -- 5.32072 5.34897 5.38260 5.43105 5.44251 Alpha virt. eigenvalues -- 5.46522 5.48107 5.50716 5.52286 5.55279 Alpha virt. eigenvalues -- 5.55738 5.58646 5.60540 5.63665 5.65980 Alpha virt. eigenvalues -- 5.73576 5.77152 5.79539 5.86899 5.88355 Alpha virt. eigenvalues -- 5.89527 5.92448 5.94602 5.96735 5.97747 Alpha virt. eigenvalues -- 5.99547 6.02414 6.03793 6.08773 6.10462 Alpha virt. eigenvalues -- 6.16996 6.23274 6.29877 6.33514 6.36679 Alpha virt. eigenvalues -- 6.42375 6.43977 6.46147 6.49172 6.51011 Alpha virt. eigenvalues -- 6.51242 6.54632 6.56860 6.58581 6.61452 Alpha virt. eigenvalues -- 6.64171 6.67169 6.67817 6.70258 6.72862 Alpha virt. eigenvalues -- 6.74827 6.76859 6.80489 6.86012 6.86619 Alpha virt. eigenvalues -- 6.90390 6.92370 6.94775 6.95604 6.97244 Alpha virt. eigenvalues -- 6.99088 6.99799 7.01535 7.03404 7.03741 Alpha virt. eigenvalues -- 7.05763 7.07208 7.11237 7.14840 7.19011 Alpha virt. eigenvalues -- 7.24621 7.26224 7.29404 7.33390 7.43604 Alpha virt. eigenvalues -- 7.47876 7.55461 7.62621 7.67410 7.73887 Alpha virt. eigenvalues -- 7.75862 7.78765 8.07625 8.23480 8.31766 Alpha virt. eigenvalues -- 8.40635 14.68834 14.94690 15.59088 15.64197 Alpha virt. eigenvalues -- 16.79758 17.20291 17.81918 17.89540 20.02534 Beta occ. eigenvalues -- -19.32390 -19.32050 -19.31652 -19.29411 -10.35260 Beta occ. eigenvalues -- -10.34169 -10.29604 -10.28976 -10.28045 -1.24437 Beta occ. eigenvalues -- -1.21685 -1.03893 -1.02292 -0.88480 -0.85778 Beta occ. eigenvalues -- -0.76728 -0.72996 -0.66768 -0.64400 -0.60565 Beta occ. eigenvalues -- -0.57401 -0.55622 -0.54720 -0.53504 -0.53228 Beta occ. eigenvalues -- -0.52013 -0.48627 -0.47661 -0.46110 -0.45857 Beta occ. eigenvalues -- -0.44498 -0.43413 -0.40021 -0.38995 -0.38569 Beta occ. eigenvalues -- -0.35460 Beta virt. eigenvalues -- -0.00398 0.03135 0.03521 0.03773 0.04663 Beta virt. eigenvalues -- 0.05320 0.05493 0.05902 0.06366 0.07464 Beta virt. eigenvalues -- 0.07711 0.08082 0.09443 0.09884 0.10178 Beta virt. eigenvalues -- 0.10593 0.11476 0.11969 0.12330 0.12609 Beta virt. eigenvalues -- 0.13056 0.13479 0.13929 0.14316 0.14501 Beta virt. eigenvalues -- 0.14997 0.15289 0.15888 0.16645 0.17282 Beta virt. eigenvalues -- 0.18127 0.18412 0.18790 0.19217 0.20073 Beta virt. eigenvalues -- 0.20969 0.21306 0.21903 0.22182 0.22964 Beta virt. eigenvalues -- 0.23555 0.23815 0.24290 0.25117 0.25528 Beta virt. eigenvalues -- 0.25648 0.25788 0.26945 0.27333 0.27778 Beta virt. eigenvalues -- 0.28173 0.28419 0.29022 0.29891 0.30650 Beta virt. eigenvalues -- 0.31380 0.31810 0.32138 0.32764 0.33051 Beta virt. eigenvalues -- 0.33608 0.34015 0.34870 0.35504 0.35805 Beta virt. eigenvalues -- 0.35862 0.36590 0.36633 0.37175 0.37671 Beta virt. eigenvalues -- 0.38466 0.38901 0.39697 0.39989 0.40222 Beta virt. eigenvalues -- 0.40592 0.41202 0.41934 0.42293 0.42585 Beta virt. eigenvalues -- 0.42809 0.43291 0.43915 0.44397 0.45069 Beta virt. eigenvalues -- 0.45478 0.45776 0.45990 0.46586 0.47041 Beta virt. eigenvalues -- 0.47463 0.47512 0.48402 0.48860 0.49612 Beta virt. eigenvalues -- 0.50285 0.50468 0.51271 0.51972 0.52406 Beta virt. eigenvalues -- 0.53089 0.53548 0.53887 0.54724 0.54783 Beta virt. eigenvalues -- 0.55356 0.55524 0.56163 0.56925 0.57133 Beta virt. eigenvalues -- 0.58047 0.58376 0.59257 0.59595 0.60261 Beta virt. eigenvalues -- 0.61066 0.61807 0.62495 0.63316 0.63753 Beta virt. eigenvalues -- 0.64019 0.65843 0.66571 0.67621 0.68546 Beta virt. eigenvalues -- 0.69362 0.70366 0.71256 0.71936 0.72391 Beta virt. eigenvalues -- 0.73284 0.74094 0.74478 0.75496 0.76054 Beta virt. eigenvalues -- 0.76415 0.76738 0.77562 0.78362 0.78783 Beta virt. eigenvalues -- 0.79635 0.80346 0.80733 0.81101 0.81738 Beta virt. eigenvalues -- 0.82770 0.83472 0.83763 0.84821 0.85499 Beta virt. eigenvalues -- 0.86841 0.87068 0.87788 0.87954 0.88469 Beta virt. eigenvalues -- 0.89634 0.90142 0.90714 0.91376 0.91681 Beta virt. eigenvalues -- 0.92161 0.92340 0.93725 0.94932 0.95571 Beta virt. eigenvalues -- 0.95769 0.95987 0.96525 0.97345 0.97953 Beta virt. eigenvalues -- 0.98538 0.99052 0.99808 0.99947 1.01416 Beta virt. eigenvalues -- 1.01872 1.02242 1.02532 1.02847 1.03735 Beta virt. eigenvalues -- 1.05019 1.06077 1.06565 1.07488 1.07890 Beta virt. eigenvalues -- 1.08141 1.09099 1.09820 1.10455 1.10750 Beta virt. eigenvalues -- 1.11538 1.12276 1.13200 1.13543 1.14373 Beta virt. eigenvalues -- 1.14704 1.15092 1.15860 1.16640 1.16873 Beta virt. eigenvalues -- 1.17997 1.18254 1.18527 1.19497 1.20424 Beta virt. eigenvalues -- 1.21865 1.22688 1.23889 1.24179 1.24417 Beta virt. eigenvalues -- 1.25621 1.25759 1.26465 1.27502 1.28603 Beta virt. eigenvalues -- 1.28823 1.29639 1.30398 1.30777 1.32448 Beta virt. eigenvalues -- 1.33576 1.33969 1.34837 1.35982 1.36401 Beta virt. eigenvalues -- 1.37102 1.37995 1.38879 1.39840 1.40730 Beta virt. eigenvalues -- 1.41401 1.42057 1.43073 1.44242 1.45306 Beta virt. eigenvalues -- 1.45452 1.46685 1.47151 1.48041 1.49110 Beta virt. eigenvalues -- 1.49470 1.50509 1.50577 1.51706 1.52630 Beta virt. eigenvalues -- 1.53182 1.54090 1.54469 1.55387 1.56067 Beta virt. eigenvalues -- 1.57215 1.57512 1.57989 1.58877 1.59549 Beta virt. eigenvalues -- 1.60938 1.61820 1.62155 1.62990 1.63765 Beta virt. eigenvalues -- 1.64017 1.64192 1.65432 1.65995 1.67137 Beta virt. eigenvalues -- 1.68177 1.69316 1.69678 1.70174 1.71067 Beta virt. eigenvalues -- 1.71903 1.72172 1.72941 1.73380 1.74497 Beta virt. eigenvalues -- 1.75575 1.76772 1.77245 1.78480 1.79096 Beta virt. eigenvalues -- 1.80655 1.81524 1.81956 1.82387 1.83443 Beta virt. eigenvalues -- 1.84708 1.85626 1.86019 1.86557 1.87790 Beta virt. eigenvalues -- 1.88293 1.89378 1.90165 1.91138 1.92063 Beta virt. eigenvalues -- 1.93020 1.93654 1.94207 1.96487 1.97676 Beta virt. eigenvalues -- 1.98992 2.00827 2.02015 2.03650 2.04257 Beta virt. eigenvalues -- 2.04576 2.06209 2.07531 2.08821 2.09421 Beta virt. eigenvalues -- 2.10179 2.10946 2.12139 2.12810 2.14357 Beta virt. eigenvalues -- 2.14986 2.15543 2.15921 2.17105 2.18262 Beta virt. eigenvalues -- 2.19861 2.21001 2.22326 2.23294 2.24142 Beta virt. eigenvalues -- 2.26339 2.26586 2.28049 2.30052 2.31299 Beta virt. eigenvalues -- 2.32391 2.33100 2.33696 2.34961 2.37981 Beta virt. eigenvalues -- 2.38725 2.39380 2.40273 2.40493 2.41881 Beta virt. eigenvalues -- 2.43486 2.44209 2.47278 2.49047 2.49561 Beta virt. eigenvalues -- 2.50937 2.53122 2.53941 2.55796 2.55907 Beta virt. eigenvalues -- 2.57421 2.60789 2.61566 2.62776 2.65024 Beta virt. eigenvalues -- 2.67646 2.68494 2.70590 2.72881 2.73161 Beta virt. eigenvalues -- 2.74306 2.75671 2.76341 2.78622 2.80152 Beta virt. eigenvalues -- 2.81820 2.82827 2.84483 2.86434 2.89231 Beta virt. eigenvalues -- 2.91634 2.94255 2.94621 2.96340 2.98559 Beta virt. eigenvalues -- 3.00141 3.01223 3.03861 3.05363 3.07061 Beta virt. eigenvalues -- 3.10705 3.11879 3.15207 3.18682 3.19539 Beta virt. eigenvalues -- 3.21575 3.22133 3.23872 3.24417 3.26040 Beta virt. eigenvalues -- 3.27636 3.29472 3.30832 3.31177 3.32407 Beta virt. eigenvalues -- 3.34685 3.35876 3.36887 3.38437 3.39175 Beta virt. eigenvalues -- 3.41572 3.42698 3.43893 3.44196 3.45334 Beta virt. eigenvalues -- 3.46818 3.48485 3.49341 3.50452 3.51364 Beta virt. eigenvalues -- 3.53468 3.55155 3.55502 3.56135 3.57757 Beta virt. eigenvalues -- 3.59199 3.61909 3.62329 3.64251 3.65099 Beta virt. eigenvalues -- 3.65617 3.68007 3.68591 3.70154 3.72111 Beta virt. eigenvalues -- 3.72581 3.74743 3.75627 3.75997 3.77649 Beta virt. eigenvalues -- 3.78046 3.80144 3.81763 3.83358 3.84893 Beta virt. eigenvalues -- 3.86176 3.87557 3.88634 3.88885 3.91310 Beta virt. eigenvalues -- 3.93003 3.93904 3.95478 3.97349 3.98169 Beta virt. eigenvalues -- 3.99365 3.99966 4.01964 4.02691 4.04335 Beta virt. eigenvalues -- 4.05041 4.05969 4.07271 4.08758 4.09933 Beta virt. eigenvalues -- 4.10980 4.12802 4.14250 4.16029 4.18004 Beta virt. eigenvalues -- 4.19484 4.20638 4.22486 4.24248 4.25842 Beta virt. eigenvalues -- 4.27254 4.27643 4.29458 4.30229 4.31632 Beta virt. eigenvalues -- 4.33295 4.35046 4.35841 4.37607 4.38609 Beta virt. eigenvalues -- 4.40442 4.41394 4.42526 4.44126 4.46246 Beta virt. eigenvalues -- 4.47102 4.49052 4.49998 4.50987 4.52889 Beta virt. eigenvalues -- 4.53557 4.54245 4.57609 4.58589 4.59946 Beta virt. eigenvalues -- 4.60318 4.62326 4.65028 4.65710 4.67025 Beta virt. eigenvalues -- 4.67650 4.69258 4.71420 4.71664 4.73798 Beta virt. eigenvalues -- 4.75100 4.75792 4.77734 4.80247 4.82268 Beta virt. eigenvalues -- 4.83502 4.87675 4.88397 4.90234 4.92371 Beta virt. eigenvalues -- 4.93422 4.95676 4.97000 4.98665 4.99727 Beta virt. eigenvalues -- 5.01680 5.03331 5.03988 5.07239 5.07903 Beta virt. eigenvalues -- 5.09869 5.11793 5.12756 5.14183 5.15338 Beta virt. eigenvalues -- 5.16407 5.17464 5.18705 5.19857 5.21755 Beta virt. eigenvalues -- 5.22710 5.24500 5.26406 5.27450 5.28374 Beta virt. eigenvalues -- 5.30114 5.32218 5.35111 5.38483 5.43286 Beta virt. eigenvalues -- 5.44502 5.46840 5.48262 5.50939 5.52483 Beta virt. eigenvalues -- 5.55530 5.56142 5.59005 5.60686 5.63901 Beta virt. eigenvalues -- 5.66161 5.73691 5.77359 5.79729 5.87061 Beta virt. eigenvalues -- 5.88472 5.89704 5.92559 5.94692 5.96865 Beta virt. eigenvalues -- 5.97851 5.99693 6.02550 6.03967 6.09061 Beta virt. eigenvalues -- 6.10741 6.17170 6.23452 6.29974 6.33620 Beta virt. eigenvalues -- 6.37246 6.42496 6.44339 6.46637 6.49303 Beta virt. eigenvalues -- 6.51099 6.51787 6.55193 6.57011 6.58841 Beta virt. eigenvalues -- 6.61751 6.64411 6.67392 6.68047 6.70433 Beta virt. eigenvalues -- 6.73151 6.74920 6.77061 6.80588 6.86739 Beta virt. eigenvalues -- 6.87074 6.90511 6.92884 6.95011 6.95942 Beta virt. eigenvalues -- 6.97703 6.99210 7.00046 7.02011 7.04016 Beta virt. eigenvalues -- 7.04309 7.06628 7.08045 7.11373 7.15069 Beta virt. eigenvalues -- 7.19543 7.25226 7.26982 7.29695 7.33482 Beta virt. eigenvalues -- 7.44124 7.48107 7.56108 7.63135 7.67553 Beta virt. eigenvalues -- 7.74041 7.76198 7.78877 8.08406 8.23633 Beta virt. eigenvalues -- 8.32454 8.40711 14.69228 14.94857 15.59494 Beta virt. eigenvalues -- 15.64597 16.80746 17.20376 17.81982 17.89651 Beta virt. eigenvalues -- 20.02850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.139442 0.348958 0.392597 0.451340 -0.270854 -0.094388 2 H 0.348958 0.419729 -0.008200 -0.037259 0.049860 0.015828 3 H 0.392597 -0.008200 0.344802 0.012930 0.004869 -0.010674 4 H 0.451340 -0.037259 0.012930 0.433305 -0.099295 -0.054643 5 C -0.270854 0.049860 0.004869 -0.099295 5.834471 0.456357 6 H -0.094388 0.015828 -0.010674 -0.054643 0.456357 0.594553 7 C 0.021397 -0.090984 0.003824 0.061982 -0.400241 -0.265181 8 H -0.009449 -0.001412 0.000424 0.000276 0.008718 -0.006057 9 C -0.032584 0.006248 -0.007250 0.002490 0.011190 0.005997 10 H 0.006963 0.002663 -0.000479 -0.002245 -0.009546 0.005644 11 H -0.008883 -0.003015 -0.001442 0.000721 0.003351 0.000619 12 C -0.008794 -0.001548 0.000721 -0.000230 -0.043552 -0.003629 13 H 0.000682 -0.000232 0.000079 0.000311 0.002824 -0.000646 14 H -0.000521 0.000709 -0.000151 -0.000217 -0.001027 0.000608 15 H -0.001908 -0.000954 0.000149 -0.000033 -0.005327 -0.001220 16 O 0.053398 0.015472 -0.009279 0.013324 -0.127446 -0.086104 17 O 0.012758 -0.002678 0.002658 0.000058 -0.093392 -0.006355 18 H 0.001446 0.000452 -0.000023 -0.000198 -0.014981 -0.008602 19 O 0.028048 0.006213 -0.003299 -0.003702 0.068757 0.060559 20 O -0.002280 -0.001393 0.000823 0.000822 0.032914 -0.018887 7 8 9 10 11 12 1 C 0.021397 -0.009449 -0.032584 0.006963 -0.008883 -0.008794 2 H -0.090984 -0.001412 0.006248 0.002663 -0.003015 -0.001548 3 H 0.003824 0.000424 -0.007250 -0.000479 -0.001442 0.000721 4 H 0.061982 0.000276 0.002490 -0.002245 0.000721 -0.000230 5 C -0.400241 0.008718 0.011190 -0.009546 0.003351 -0.043552 6 H -0.265181 -0.006057 0.005997 0.005644 0.000619 -0.003629 7 C 7.160427 0.031164 -0.261521 -0.029714 -0.135935 0.014579 8 H 0.031164 0.662385 -0.002201 -0.001692 0.000377 0.001119 9 C -0.261521 -0.002201 5.696271 0.355396 0.515434 -0.015930 10 H -0.029714 -0.001692 0.355396 0.472265 -0.043890 -0.027828 11 H -0.135935 0.000377 0.515434 -0.043890 0.509247 -0.064133 12 C 0.014579 0.001119 -0.015930 -0.027828 -0.064133 6.017378 13 H -0.021878 -0.000291 0.021212 0.014901 -0.006599 0.326911 14 H -0.005373 -0.000290 -0.050678 -0.020311 -0.007043 0.520522 15 H -0.033355 0.001336 0.049843 0.000988 0.008668 0.258430 16 O 0.051401 0.027713 0.004559 -0.005895 -0.000983 0.016368 17 O 0.006149 0.173369 -0.010332 0.005246 0.002049 -0.014527 18 H 0.025246 0.000284 -0.003803 0.001635 -0.001214 0.000178 19 O -0.752771 -0.006115 0.081167 -0.000476 -0.001303 0.028666 20 O -0.127638 0.008360 -0.025111 0.002248 -0.003929 0.008058 13 14 15 16 17 18 1 C 0.000682 -0.000521 -0.001908 0.053398 0.012758 0.001446 2 H -0.000232 0.000709 -0.000954 0.015472 -0.002678 0.000452 3 H 0.000079 -0.000151 0.000149 -0.009279 0.002658 -0.000023 4 H 0.000311 -0.000217 -0.000033 0.013324 0.000058 -0.000198 5 C 0.002824 -0.001027 -0.005327 -0.127446 -0.093392 -0.014981 6 H -0.000646 0.000608 -0.001220 -0.086104 -0.006355 -0.008602 7 C -0.021878 -0.005373 -0.033355 0.051401 0.006149 0.025246 8 H -0.000291 -0.000290 0.001336 0.027713 0.173369 0.000284 9 C 0.021212 -0.050678 0.049843 0.004559 -0.010332 -0.003803 10 H 0.014901 -0.020311 0.000988 -0.005895 0.005246 0.001635 11 H -0.006599 -0.007043 0.008668 -0.000983 0.002049 -0.001214 12 C 0.326911 0.520522 0.258430 0.016368 -0.014527 0.000178 13 H 0.366633 -0.012324 0.003762 -0.000824 0.000499 0.005515 14 H -0.012324 0.431953 -0.019812 0.001729 -0.001387 0.000070 15 H 0.003762 -0.019812 0.370785 0.006135 -0.015673 -0.001362 16 O -0.000824 0.001729 0.006135 8.721917 -0.198857 -0.000871 17 O 0.000499 -0.001387 -0.015673 -0.198857 8.404508 0.004292 18 H 0.005515 0.000070 -0.001362 -0.000871 0.004292 0.549825 19 O 0.013163 0.000167 0.009793 0.001365 -0.009977 0.037412 20 O 0.003938 0.000285 0.001866 0.000023 -0.003237 0.189075 19 20 1 C 0.028048 -0.002280 2 H 0.006213 -0.001393 3 H -0.003299 0.000823 4 H -0.003702 0.000822 5 C 0.068757 0.032914 6 H 0.060559 -0.018887 7 C -0.752771 -0.127638 8 H -0.006115 0.008360 9 C 0.081167 -0.025111 10 H -0.000476 0.002248 11 H -0.001303 -0.003929 12 C 0.028666 0.008058 13 H 0.013163 0.003938 14 H 0.000167 0.000285 15 H 0.009793 0.001866 16 O 0.001365 0.000023 17 O -0.009977 -0.003237 18 H 0.037412 0.189075 19 O 9.351905 -0.207961 20 O -0.207961 8.510273 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.059870 -0.012127 -0.002757 0.015907 -0.035207 -0.013286 2 H -0.012127 0.006324 0.001947 -0.003722 0.022476 0.000838 3 H -0.002757 0.001947 -0.001241 0.000172 0.004241 0.001042 4 H 0.015907 -0.003722 0.000172 0.006394 -0.015839 -0.000536 5 C -0.035207 0.022476 0.004241 -0.015839 0.022296 0.030343 6 H -0.013286 0.000838 0.001042 -0.000536 0.030343 0.006823 7 C 0.040555 -0.019872 0.002839 0.005799 -0.117700 -0.012914 8 H 0.000221 0.000017 0.000032 0.000010 -0.000679 -0.000142 9 C -0.008465 0.002422 0.000693 -0.001232 0.037836 0.003897 10 H 0.000849 -0.000224 0.000116 -0.000069 -0.002408 -0.000432 11 H -0.002409 -0.000140 0.000155 -0.000135 0.007828 0.000698 12 C 0.001248 -0.000190 -0.000005 0.000183 -0.007185 -0.001419 13 H 0.000084 -0.000002 0.000007 -0.000013 -0.000630 0.000005 14 H -0.000002 -0.000010 -0.000017 0.000027 -0.000151 -0.000102 15 H 0.000531 0.000069 -0.000036 0.000023 -0.002786 -0.000138 16 O 0.001460 -0.002020 -0.000234 0.000040 -0.015551 -0.004409 17 O 0.000022 0.000177 0.000156 -0.000286 0.003267 -0.000340 18 H 0.000612 -0.000080 -0.000038 0.000105 0.000383 0.000047 19 O -0.008018 0.000760 -0.000617 -0.000574 0.012065 0.008390 20 O 0.006269 -0.000210 -0.000278 0.000532 -0.026050 -0.012078 7 8 9 10 11 12 1 C 0.040555 0.000221 -0.008465 0.000849 -0.002409 0.001248 2 H -0.019872 0.000017 0.002422 -0.000224 -0.000140 -0.000190 3 H 0.002839 0.000032 0.000693 0.000116 0.000155 -0.000005 4 H 0.005799 0.000010 -0.001232 -0.000069 -0.000135 0.000183 5 C -0.117700 -0.000679 0.037836 -0.002408 0.007828 -0.007185 6 H -0.012914 -0.000142 0.003897 -0.000432 0.000698 -0.001419 7 C 1.081652 -0.000076 -0.088304 -0.013089 -0.031980 0.002189 8 H -0.000076 -0.000471 0.000063 -0.000063 0.000045 0.000058 9 C -0.088304 0.000063 -0.032636 -0.015795 0.041831 -0.006968 10 H -0.013089 -0.000063 -0.015795 0.015336 -0.011961 0.007008 11 H -0.031980 0.000045 0.041831 -0.011961 0.052682 -0.009650 12 C 0.002189 0.000058 -0.006968 0.007008 -0.009650 0.052568 13 H -0.001024 -0.000006 -0.001095 0.002117 -0.002714 -0.001379 14 H 0.001368 0.000006 0.000321 -0.000383 -0.000107 0.002388 15 H -0.006143 -0.000047 -0.002044 0.002736 -0.002502 0.003784 16 O 0.002873 0.000845 -0.000619 0.001080 -0.000684 0.001739 17 O -0.004653 0.000119 0.001082 -0.000831 0.000200 -0.000811 18 H -0.003087 -0.000054 -0.001417 0.000373 -0.000581 0.001237 19 O 0.001313 0.000060 0.008844 0.002203 -0.001084 -0.002678 20 O -0.009098 -0.000095 -0.019778 0.001513 -0.003503 0.007867 13 14 15 16 17 18 1 C 0.000084 -0.000002 0.000531 0.001460 0.000022 0.000612 2 H -0.000002 -0.000010 0.000069 -0.002020 0.000177 -0.000080 3 H 0.000007 -0.000017 -0.000036 -0.000234 0.000156 -0.000038 4 H -0.000013 0.000027 0.000023 0.000040 -0.000286 0.000105 5 C -0.000630 -0.000151 -0.002786 -0.015551 0.003267 0.000383 6 H 0.000005 -0.000102 -0.000138 -0.004409 -0.000340 0.000047 7 C -0.001024 0.001368 -0.006143 0.002873 -0.004653 -0.003087 8 H -0.000006 0.000006 -0.000047 0.000845 0.000119 -0.000054 9 C -0.001095 0.000321 -0.002044 -0.000619 0.001082 -0.001417 10 H 0.002117 -0.000383 0.002736 0.001080 -0.000831 0.000373 11 H -0.002714 -0.000107 -0.002502 -0.000684 0.000200 -0.000581 12 C -0.001379 0.002388 0.003784 0.001739 -0.000811 0.001237 13 H 0.001755 -0.002163 0.001306 0.000051 -0.000193 0.000290 14 H -0.002163 -0.000861 0.001503 -0.000096 0.000208 0.000052 15 H 0.001306 0.001503 -0.004094 0.000324 0.000126 -0.000114 16 O 0.000051 -0.000096 0.000324 0.027581 0.000273 -0.000024 17 O -0.000193 0.000208 0.000126 0.000273 0.003997 0.000223 18 H 0.000290 0.000052 -0.000114 -0.000024 0.000223 -0.015033 19 O 0.000828 -0.000194 0.000285 -0.002374 -0.000140 -0.008131 20 O 0.001685 0.000393 0.001940 0.003532 0.000029 0.021764 19 20 1 C -0.008018 0.006269 2 H 0.000760 -0.000210 3 H -0.000617 -0.000278 4 H -0.000574 0.000532 5 C 0.012065 -0.026050 6 H 0.008390 -0.012078 7 C 0.001313 -0.009098 8 H 0.000060 -0.000095 9 C 0.008844 -0.019778 10 H 0.002203 0.001513 11 H -0.001084 -0.003503 12 C -0.002678 0.007867 13 H 0.000828 0.001685 14 H -0.000194 0.000393 15 H 0.000285 0.001940 16 O -0.002374 0.003532 17 O -0.000140 0.000029 18 H -0.008131 0.021764 19 O 0.093245 -0.133109 20 O -0.133109 0.378084 Mulliken charges and spin densities: 1 2 1 C -1.027370 0.045358 2 H 0.281542 -0.003569 3 H 0.276921 0.006176 4 H 0.220262 0.006788 5 C 0.592349 -0.083452 6 H 0.416222 0.006289 7 C 0.748423 0.830647 8 H 0.111982 -0.000155 9 C -0.340397 -0.081362 10 H 0.274126 -0.011923 11 H 0.237903 0.035990 12 C -1.012758 0.049983 13 H 0.282363 -0.001091 14 H 0.163091 0.002181 15 H 0.367891 -0.005277 16 O -0.483144 0.013787 17 O -0.255173 0.002623 18 H 0.215624 -0.003473 19 O -0.701611 -0.028927 20 O -0.368248 0.219410 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.248645 0.054753 5 C 1.008571 -0.077164 7 C 0.748423 0.830647 9 C 0.171633 -0.057296 12 C -0.199413 0.045795 16 O -0.483144 0.013787 17 O -0.143191 0.002468 19 O -0.701611 -0.028927 20 O -0.152623 0.215937 APT charges: 1 1 C 0.011878 2 H 0.008763 3 H 0.013921 4 H -0.010987 5 C 0.398073 6 H -0.031582 7 C 0.128136 8 H 0.228589 9 C 0.046690 10 H 0.005100 11 H -0.028647 12 C 0.043816 13 H -0.008386 14 H -0.018099 15 H 0.007378 16 O -0.302384 17 O -0.297968 18 H 0.206632 19 O 0.166767 20 O -0.567688 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.023575 5 C 0.366491 7 C 0.128136 9 C 0.023142 12 C 0.024709 16 O -0.302384 17 O -0.069380 19 O 0.166767 20 O -0.361056 Electronic spatial extent (au): = 1263.1087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5784 Y= -0.7762 Z= 0.1591 Tot= 0.9810 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.5907 YY= -60.9628 ZZ= -49.7905 XY= 5.3449 XZ= -1.2643 YZ= 3.8399 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5240 YY= -6.8481 ZZ= 4.3241 XY= 5.3449 XZ= -1.2643 YZ= 3.8399 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0065 YYY= -6.6358 ZZZ= 26.0412 XYY= 4.3515 XXY= 5.5663 XXZ= 8.0237 XZZ= 5.6399 YZZ= 7.3801 YYZ= -1.0686 XYZ= -0.2684 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -734.2980 YYYY= -467.5652 ZZZZ= -351.6726 XXXY= -12.7993 XXXZ= 0.7376 YYYX= 4.0332 YYYZ= -4.3794 ZZZX= 27.4499 ZZZY= 9.2458 XXYY= -204.0744 XXZZ= -176.8803 YYZZ= -145.4092 XXYZ= 9.9220 YYXZ= 0.4089 ZZXY= -1.7778 N-N= 5.107959487033D+02 E-N=-2.189039849545D+03 KE= 4.950576567361D+02 Exact polarizability: 89.263 -1.141 84.678 -7.407 6.538 85.729 Approx polarizability: 87.529 -3.358 91.155 -6.669 6.685 94.831 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.03413 38.37364 13.69267 12.80007 2 H(1) -0.00050 -2.24995 -0.80284 -0.75050 3 H(1) 0.00043 1.93641 0.69096 0.64592 4 H(1) 0.00361 16.15286 5.76374 5.38801 5 C(13) -0.02345 -26.36129 -9.40636 -8.79318 6 H(1) 0.00169 7.54367 2.69177 2.51630 7 C(13) 0.03316 37.27338 13.30007 12.43306 8 H(1) -0.00003 -0.11841 -0.04225 -0.03950 9 C(13) -0.01665 -18.72171 -6.68037 -6.24489 10 H(1) 0.00075 3.36333 1.20012 1.12189 11 H(1) 0.01655 73.97166 26.39493 24.67429 12 C(13) 0.03425 38.50015 13.73781 12.84227 13 H(1) -0.00053 -2.37745 -0.84833 -0.79303 14 H(1) 0.00165 7.36973 2.62970 2.45828 15 H(1) -0.00059 -2.62134 -0.93536 -0.87438 16 O(17) 0.02140 -12.96957 -4.62787 -4.32618 17 O(17) 0.00424 -2.57295 -0.91809 -0.85824 18 H(1) -0.00212 -9.49529 -3.38816 -3.16729 19 O(17) 0.24265 -147.09247 -52.48625 -49.06477 20 O(17) 0.14750 -89.41103 -31.90408 -29.82431 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.028433 -0.021331 -0.007102 2 Atom 0.003830 -0.000755 -0.003075 3 Atom 0.004273 -0.005101 0.000828 4 Atom 0.006753 -0.004473 -0.002281 5 Atom 0.012654 -0.004300 -0.008354 6 Atom 0.008529 -0.005656 -0.002873 7 Atom -0.397148 -0.424671 0.821819 8 Atom -0.000891 -0.002834 0.003726 9 Atom -0.009468 0.008646 0.000822 10 Atom -0.007917 0.014311 -0.006395 11 Atom -0.002589 0.000354 0.002235 12 Atom 0.026691 -0.014363 -0.012328 13 Atom 0.008980 -0.002589 -0.006390 14 Atom 0.000052 0.003217 -0.003269 15 Atom -0.002684 0.000045 0.002639 16 Atom 0.020891 -0.012218 -0.008673 17 Atom 0.008986 -0.007745 -0.001242 18 Atom -0.000888 0.004036 -0.003147 19 Atom 0.115708 0.386969 -0.502676 20 Atom -0.391927 -0.017089 0.409016 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.011066 -0.028529 0.005110 2 Atom -0.005531 -0.004739 0.004926 3 Atom 0.003532 -0.007116 -0.004977 4 Atom 0.000106 0.000982 0.000732 5 Atom -0.013382 0.005896 -0.001480 6 Atom 0.008158 0.007698 0.005164 7 Atom 0.088251 -0.352052 -0.305844 8 Atom -0.000937 0.003839 -0.000300 9 Atom 0.012392 -0.001537 -0.005398 10 Atom -0.000392 -0.001655 0.003398 11 Atom 0.007571 0.008068 0.009599 12 Atom 0.022269 -0.025953 -0.010018 13 Atom 0.002330 -0.002404 0.000224 14 Atom 0.005353 -0.000585 0.001280 15 Atom 0.005873 -0.004305 -0.005411 16 Atom -0.047855 0.043371 -0.040055 17 Atom -0.008827 0.005372 -0.003440 18 Atom 0.022188 -0.029853 -0.003097 19 Atom 0.289455 0.175663 0.039843 20 Atom -0.204902 -0.302108 0.633267 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0242 -3.242 -1.157 -1.082 0.4099 0.7948 0.4474 1 C(13) Bbb -0.0223 -2.991 -1.067 -0.998 0.2992 -0.5806 0.7572 Bcc 0.0465 6.234 2.224 2.079 0.8616 -0.1765 -0.4758 Baa -0.0070 -3.730 -1.331 -1.244 0.0503 -0.5913 0.8049 2 H(1) Bbb -0.0038 -2.020 -0.721 -0.674 0.6884 0.6044 0.4010 Bcc 0.0108 5.750 2.052 1.918 0.7236 -0.5339 -0.4375 Baa -0.0080 -4.246 -1.515 -1.416 0.0652 0.8447 0.5313 3 H(1) Bbb -0.0039 -2.107 -0.752 -0.703 0.6900 -0.4228 0.5875 Bcc 0.0119 6.354 2.267 2.119 0.7208 0.3283 -0.6104 Baa -0.0047 -2.506 -0.894 -0.836 0.0166 0.9551 -0.2959 4 H(1) Bbb -0.0022 -1.155 -0.412 -0.385 -0.1080 0.2959 0.9491 Bcc 0.0069 3.661 1.306 1.221 0.9940 0.0162 0.1080 Baa -0.0125 -1.671 -0.596 -0.557 0.4999 0.7384 -0.4526 5 C(13) Bbb -0.0087 -1.173 -0.418 -0.391 0.0659 0.4886 0.8700 Bcc 0.0212 2.844 1.015 0.949 0.8636 -0.4647 0.1956 Baa -0.0100 -5.357 -1.911 -1.787 -0.2254 0.8890 -0.3985 6 H(1) Bbb -0.0065 -3.484 -1.243 -1.162 -0.5381 0.2274 0.8116 Bcc 0.0166 8.841 3.155 2.949 0.8122 0.3974 0.4271 Baa -0.5003 -67.140 -23.957 -22.396 -0.5848 0.8106 0.0318 7 C(13) Bbb -0.4876 -65.426 -23.346 -21.824 0.7706 0.5428 0.3340 Bcc 0.9879 132.567 47.303 44.219 -0.2535 -0.2198 0.9420 Baa -0.0036 -1.947 -0.695 -0.650 0.6777 0.6591 -0.3260 8 H(1) Bbb -0.0023 -1.231 -0.439 -0.411 -0.5429 0.7476 0.3826 Bcc 0.0060 3.178 1.134 1.060 0.4959 -0.0823 0.8645 Baa -0.0158 -2.125 -0.758 -0.709 0.8840 -0.4626 -0.0684 9 C(13) Bbb -0.0010 -0.135 -0.048 -0.045 0.2087 0.2595 0.9429 Bcc 0.0168 2.259 0.806 0.754 0.4184 0.8478 -0.3259 Baa -0.0091 -4.847 -1.730 -1.617 0.8066 -0.0717 0.5867 10 H(1) Bbb -0.0058 -3.088 -1.102 -1.030 -0.5904 -0.1457 0.7939 Bcc 0.0149 7.936 2.832 2.647 -0.0286 0.9867 0.1599 Baa -0.0088 -4.720 -1.684 -1.574 0.8282 -0.5450 -0.1309 11 H(1) Bbb -0.0083 -4.426 -1.579 -1.477 -0.2738 -0.5971 0.7540 Bcc 0.0171 9.146 3.264 3.051 0.4891 0.5886 0.6437 Baa -0.0257 -3.451 -1.231 -1.151 0.5372 -0.3970 0.7442 12 C(13) Bbb -0.0233 -3.130 -1.117 -1.044 -0.1035 0.8446 0.5253 Bcc 0.0490 6.581 2.348 2.195 0.8371 0.3592 -0.4126 Baa -0.0068 -3.650 -1.302 -1.218 0.1694 -0.1441 0.9750 13 H(1) Bbb -0.0029 -1.560 -0.557 -0.520 -0.1559 0.9729 0.1709 Bcc 0.0098 5.210 1.859 1.738 0.9731 0.1810 -0.1423 Baa -0.0049 -2.616 -0.933 -0.872 0.6129 -0.5004 0.6116 14 H(1) Bbb -0.0024 -1.258 -0.449 -0.420 -0.5239 0.3220 0.7885 Bcc 0.0073 3.874 1.382 1.292 0.5915 0.8037 0.0648 Baa -0.0073 -3.921 -1.399 -1.308 0.7833 -0.6216 0.0008 15 H(1) Bbb -0.0033 -1.770 -0.632 -0.590 0.4052 0.5116 0.7577 Bcc 0.0107 5.691 2.031 1.898 -0.4714 -0.5932 0.6526 Baa -0.0515 3.729 1.331 1.244 0.2080 0.8107 0.5472 16 O(17) Bbb -0.0384 2.777 0.991 0.926 0.7002 0.2672 -0.6620 Bcc 0.0899 -6.506 -2.321 -2.170 0.6830 -0.5209 0.5121 Baa -0.0117 0.844 0.301 0.281 0.3645 0.9238 0.1170 17 O(17) Bbb -0.0035 0.256 0.091 0.085 -0.3757 0.0309 0.9262 Bcc 0.0152 -1.100 -0.392 -0.367 0.8521 -0.3816 0.3583 Baa -0.0367 -19.605 -6.996 -6.539 0.7174 -0.3443 0.6057 18 H(1) Bbb -0.0015 -0.788 -0.281 -0.263 -0.1159 0.7983 0.5910 Bcc 0.0382 20.393 7.277 6.802 0.6870 0.4942 -0.5328 Baa -0.5506 39.843 14.217 13.290 -0.2722 0.0432 0.9613 19 O(17) Bbb -0.0357 2.585 0.923 0.862 0.7881 -0.5631 0.2484 Bcc 0.5864 -42.428 -15.139 -14.153 0.5520 0.8252 0.1192 Baa -0.4944 35.772 12.764 11.932 0.8868 -0.1826 0.4246 20 O(17) Bbb -0.4681 33.868 12.085 11.297 0.3820 0.8067 -0.4509 Bcc 0.9624 -69.641 -24.850 -23.230 -0.2602 0.5620 0.7851 --------------------------------------------------------------------------------- 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 --- -387.6480 -55.4055 -36.3242 0.0008 0.0008 0.0013 Low frequencies --- 3.2230 49.7229 60.1268 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 143.5229908 96.1025161 105.2246467 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 -- -387.6352 41.9055 50.7666 Red. masses -- 12.4026 4.6146 3.6182 Frc consts -- 1.0980 0.0048 0.0055 IR Inten -- 197.3945 4.7695 4.4700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.03 -0.04 0.21 0.05 0.03 0.08 0.00 2 1 -0.02 0.01 -0.02 0.03 0.24 -0.05 0.04 0.09 -0.03 3 1 -0.04 0.03 -0.02 -0.12 0.27 0.13 -0.01 0.11 0.03 4 1 -0.06 0.03 -0.01 -0.04 0.26 0.04 0.04 0.09 -0.02 5 6 0.00 -0.01 0.01 -0.04 0.01 0.08 0.04 0.00 0.03 6 1 -0.07 -0.01 0.02 -0.11 -0.03 0.18 0.02 -0.01 0.07 7 6 -0.09 0.09 -0.10 -0.04 -0.04 0.08 0.04 -0.01 0.03 8 1 -0.15 0.19 -0.13 0.12 -0.42 0.12 0.07 -0.14 0.01 9 6 0.04 -0.10 0.06 0.00 -0.06 0.07 0.00 -0.01 0.13 10 1 0.05 -0.07 0.16 0.03 -0.04 0.11 -0.06 -0.06 0.31 11 1 0.11 -0.09 0.05 0.05 -0.09 0.06 0.10 -0.13 0.08 12 6 0.00 0.01 0.02 -0.02 -0.09 0.02 -0.13 0.20 0.05 13 1 0.03 0.03 -0.05 -0.03 -0.09 0.01 -0.09 0.23 -0.17 14 1 0.01 0.00 0.04 0.00 -0.09 -0.01 -0.14 0.17 0.16 15 1 -0.05 0.05 0.04 -0.06 -0.10 0.03 -0.24 0.36 0.11 16 8 -0.04 -0.01 -0.05 0.01 -0.07 -0.03 0.09 -0.03 -0.03 17 8 -0.02 -0.01 -0.03 0.02 -0.20 -0.01 0.09 -0.12 -0.02 18 1 -0.27 0.04 0.03 0.11 0.43 0.02 -0.38 -0.08 -0.29 19 8 0.31 -0.27 -0.43 -0.05 -0.07 -0.06 0.07 0.04 -0.06 20 8 -0.16 0.27 0.53 0.12 0.28 -0.17 -0.20 -0.12 -0.09 4 5 6 A A A Frequencies -- 69.3614 114.1573 150.9687 Red. masses -- 2.7344 4.2804 2.8021 Frc consts -- 0.0078 0.0329 0.0376 IR Inten -- 1.9912 7.6849 30.4541 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 0.09 0.06 0.01 0.08 0.14 0.08 2 1 0.03 0.04 -0.01 0.12 0.06 -0.01 0.23 0.15 0.01 3 1 0.07 0.05 0.08 0.15 0.06 0.00 0.08 0.17 0.11 4 1 0.02 -0.02 0.09 0.07 0.05 0.08 0.04 0.22 0.19 5 6 -0.01 -0.03 0.02 0.02 0.06 -0.06 -0.05 -0.01 -0.01 6 1 0.00 -0.06 0.09 -0.03 0.07 -0.08 -0.13 -0.05 0.09 7 6 0.01 0.05 -0.05 0.03 0.00 -0.08 -0.01 -0.03 -0.13 8 1 0.13 -0.17 0.04 -0.62 0.13 -0.15 0.36 -0.17 0.08 9 6 -0.06 0.09 -0.05 0.03 -0.05 0.10 -0.03 -0.06 -0.03 10 1 -0.04 0.09 -0.33 0.04 -0.04 0.16 -0.05 -0.07 0.05 11 1 -0.31 0.22 0.04 -0.01 -0.18 0.10 -0.04 -0.15 -0.03 12 6 0.17 -0.05 0.19 0.06 0.06 0.18 -0.04 0.10 0.03 13 1 0.13 -0.07 0.45 0.05 0.05 0.11 0.00 0.14 -0.06 14 1 0.12 -0.03 0.19 0.05 0.02 0.31 -0.09 0.08 0.15 15 1 0.40 -0.15 0.10 0.09 0.18 0.18 -0.04 0.21 0.04 16 8 -0.08 -0.10 -0.03 0.00 0.09 -0.01 -0.11 -0.07 -0.05 17 8 -0.01 -0.03 0.02 -0.27 -0.12 -0.20 0.05 0.11 0.06 18 1 -0.12 -0.05 -0.15 0.05 0.00 0.03 0.43 -0.31 0.20 19 8 0.06 0.09 -0.08 -0.03 -0.02 0.02 -0.05 -0.07 -0.04 20 8 -0.09 -0.01 -0.06 0.12 -0.07 0.03 0.10 -0.09 0.03 7 8 9 A A A Frequencies -- 196.4684 215.5664 230.0647 Red. masses -- 1.6046 1.2063 1.0665 Frc consts -- 0.0365 0.0330 0.0333 IR Inten -- 105.2567 54.1698 0.6916 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.03 0.00 0.01 0.00 0.00 -0.03 0.01 2 1 0.20 0.02 0.09 -0.14 0.11 -0.17 0.30 -0.24 0.36 3 1 -0.11 0.00 -0.02 0.15 0.16 0.13 -0.31 -0.34 -0.25 4 1 0.00 0.28 0.04 -0.01 -0.22 0.06 0.00 0.45 -0.07 5 6 -0.03 -0.03 0.01 -0.01 -0.02 0.00 -0.01 0.01 0.00 6 1 -0.10 -0.01 0.00 0.01 -0.04 0.03 -0.01 0.01 -0.01 7 6 -0.02 -0.05 -0.01 -0.01 0.02 -0.02 -0.01 0.02 -0.02 8 1 -0.28 0.53 -0.22 -0.05 0.24 -0.13 0.07 -0.14 0.06 9 6 -0.11 0.00 -0.05 0.03 -0.01 0.01 0.01 0.01 -0.01 10 1 -0.14 -0.04 -0.18 0.06 0.03 0.07 0.03 0.03 0.01 11 1 -0.18 0.10 -0.02 0.06 -0.08 -0.01 0.01 -0.02 -0.01 12 6 -0.06 -0.02 0.00 0.02 -0.02 -0.01 0.02 0.00 0.00 13 1 0.00 0.04 0.16 -0.16 -0.22 -0.29 -0.10 -0.13 -0.18 14 1 -0.16 0.06 -0.08 0.28 -0.23 0.21 0.18 -0.14 0.15 15 1 0.01 -0.17 -0.04 -0.05 0.34 0.05 -0.01 0.24 0.03 16 8 0.04 0.03 0.03 -0.05 -0.05 -0.03 -0.02 0.00 -0.01 17 8 0.05 -0.01 0.03 0.02 0.02 0.02 0.00 -0.02 0.00 18 1 -0.33 0.23 -0.19 -0.38 0.29 -0.17 -0.09 0.07 -0.04 19 8 0.05 0.00 -0.02 -0.01 0.03 0.02 0.00 0.03 0.00 20 8 0.08 -0.05 0.00 0.04 -0.01 0.01 0.01 0.00 0.01 10 11 12 A A A Frequencies -- 259.8196 262.8769 285.0338 Red. masses -- 3.3125 2.7399 2.3509 Frc consts -- 0.1318 0.1116 0.1125 IR Inten -- 1.3090 9.7773 16.0994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.09 0.05 -0.15 0.07 -0.07 0.17 -0.04 0.07 2 1 -0.24 -0.04 0.02 -0.24 0.13 -0.16 0.18 -0.01 0.02 3 1 0.14 -0.03 0.07 -0.26 0.16 0.04 0.41 0.00 0.07 4 1 -0.07 -0.32 0.11 -0.09 0.02 -0.22 0.10 -0.15 0.30 5 6 -0.07 0.05 0.02 -0.02 0.00 0.05 0.02 0.01 -0.06 6 1 -0.11 0.10 -0.07 -0.04 0.01 0.02 -0.03 0.03 -0.10 7 6 -0.04 0.02 -0.10 0.00 -0.01 0.02 -0.04 -0.01 0.01 8 1 -0.17 0.10 0.04 0.00 -0.18 0.16 0.13 -0.23 0.09 9 6 -0.03 0.03 -0.14 -0.04 0.01 0.03 -0.14 0.02 0.02 10 1 -0.04 0.01 -0.20 -0.03 0.02 0.01 -0.15 0.01 -0.10 11 1 -0.12 0.05 -0.10 -0.04 0.02 0.03 -0.19 0.11 0.04 12 6 0.07 0.11 0.01 -0.05 -0.09 -0.01 -0.13 -0.12 0.01 13 1 -0.02 0.02 -0.15 -0.21 -0.26 -0.17 -0.32 -0.31 -0.12 14 1 0.15 -0.03 0.30 0.18 -0.24 0.08 0.13 -0.28 0.08 15 1 0.15 0.42 0.02 -0.10 0.10 0.03 -0.17 0.06 0.04 16 8 0.07 0.13 0.07 0.03 0.05 0.08 0.07 0.07 -0.03 17 8 0.10 -0.19 0.11 -0.06 0.01 0.03 0.03 0.01 -0.06 18 1 0.31 -0.17 0.15 0.39 -0.38 0.01 0.13 -0.09 0.08 19 8 -0.09 -0.05 -0.07 0.17 0.10 -0.09 0.02 0.03 0.01 20 8 0.02 0.01 -0.01 0.09 -0.11 -0.02 -0.04 0.04 0.02 13 14 15 A A A Frequencies -- 286.7042 315.3007 493.4036 Red. masses -- 1.2728 2.7662 4.2112 Frc consts -- 0.0616 0.1620 0.6040 IR Inten -- 13.6229 2.5566 0.7273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.01 -0.06 0.06 -0.13 -0.05 0.20 2 1 -0.09 0.01 -0.02 -0.02 -0.11 0.17 -0.31 -0.13 0.42 3 1 0.06 0.01 0.02 0.14 -0.14 -0.04 0.02 -0.18 0.04 4 1 -0.02 -0.11 0.02 -0.03 -0.11 0.16 -0.12 -0.20 0.21 5 6 -0.02 0.03 -0.01 -0.06 0.09 -0.02 -0.02 0.12 0.16 6 1 -0.05 0.05 -0.04 -0.02 0.08 -0.03 -0.01 0.07 0.26 7 6 -0.01 -0.01 -0.03 -0.05 0.11 -0.07 -0.01 -0.01 0.20 8 1 0.30 -0.57 0.32 -0.02 0.14 -0.10 0.05 0.09 -0.21 9 6 -0.01 -0.02 -0.02 0.06 -0.01 0.14 0.01 0.08 0.02 10 1 -0.02 -0.02 -0.03 0.15 0.09 0.38 -0.05 0.01 -0.20 11 1 -0.02 -0.02 -0.02 0.21 -0.26 0.08 -0.05 0.36 0.05 12 6 0.00 0.01 0.00 -0.03 -0.09 -0.01 0.01 0.03 -0.01 13 1 0.06 0.07 0.08 0.06 0.01 0.18 -0.03 -0.01 -0.05 14 1 -0.09 0.07 -0.05 -0.14 0.07 -0.34 0.07 0.00 0.00 15 1 0.03 -0.08 -0.02 -0.12 -0.45 -0.02 -0.01 0.08 0.01 16 8 0.02 0.07 0.02 -0.08 0.04 -0.07 0.02 -0.02 -0.14 17 8 -0.02 0.02 0.00 0.08 -0.09 0.05 0.05 0.09 -0.20 18 1 -0.49 0.33 -0.23 0.05 -0.09 -0.05 0.02 -0.06 -0.06 19 8 0.00 -0.02 -0.01 -0.02 0.14 -0.08 -0.01 -0.10 -0.09 20 8 0.06 -0.05 0.03 0.06 -0.06 0.01 0.07 -0.09 -0.03 16 17 18 A A A Frequencies -- 513.4612 577.2844 626.0487 Red. masses -- 3.8059 6.7764 4.2208 Frc consts -- 0.5912 1.3305 0.9747 IR Inten -- 11.6893 4.2554 3.8946 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.13 -0.07 -0.02 0.09 0.08 -0.01 -0.07 2 1 -0.01 0.02 -0.10 -0.08 0.02 0.02 0.46 0.04 -0.29 3 1 -0.04 0.01 -0.11 -0.27 0.03 0.18 0.18 0.12 0.04 4 1 0.16 0.02 -0.32 0.00 0.04 -0.10 -0.05 0.17 0.26 5 6 0.17 0.09 0.01 0.07 -0.18 0.16 -0.10 -0.15 -0.11 6 1 0.30 0.06 0.02 0.08 -0.26 0.31 0.02 -0.12 -0.22 7 6 0.10 0.10 0.02 -0.03 0.16 -0.28 -0.24 0.00 0.29 8 1 -0.03 0.02 0.06 -0.04 -0.03 0.01 -0.01 -0.07 0.07 9 6 -0.02 0.19 0.11 -0.03 0.06 0.02 0.04 0.08 0.02 10 1 -0.12 0.08 -0.19 0.05 0.15 0.27 0.16 0.20 0.12 11 1 -0.16 0.45 0.16 0.04 -0.30 -0.02 0.20 0.10 -0.03 12 6 -0.07 -0.02 0.01 -0.03 -0.02 0.01 0.10 0.06 -0.04 13 1 -0.22 -0.17 -0.01 -0.10 -0.09 0.11 0.13 0.09 -0.01 14 1 0.17 -0.07 -0.19 0.06 -0.03 -0.12 0.05 0.06 0.04 15 1 -0.20 -0.11 0.04 -0.03 -0.15 0.00 0.17 0.10 -0.06 16 8 -0.07 -0.03 0.04 0.30 -0.16 0.15 0.06 -0.02 0.06 17 8 -0.03 -0.05 0.11 0.00 0.10 -0.15 -0.02 0.01 0.01 18 1 -0.07 0.03 -0.04 -0.03 0.05 0.03 0.02 -0.08 -0.06 19 8 -0.14 -0.16 -0.12 -0.23 0.08 -0.10 -0.09 0.06 -0.16 20 8 0.05 -0.07 -0.01 0.01 0.01 0.05 0.05 -0.06 0.03 19 20 21 A A A Frequencies -- 747.4294 794.2219 900.2249 Red. masses -- 2.9868 1.2503 2.0054 Frc consts -- 0.9831 0.4647 0.9575 IR Inten -- 1.4787 3.9830 10.8371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 0.05 0.01 0.00 0.00 -0.01 0.09 -0.08 2 1 0.19 0.03 -0.12 -0.03 0.00 0.02 -0.18 -0.11 0.37 3 1 -0.05 0.10 0.17 0.00 -0.01 -0.01 0.47 -0.22 -0.49 4 1 -0.20 0.14 0.32 0.01 -0.01 -0.02 -0.08 -0.22 0.18 5 6 -0.15 -0.15 -0.10 0.01 0.01 0.01 -0.07 0.11 -0.07 6 1 -0.21 -0.08 -0.21 -0.01 0.01 0.01 -0.28 0.00 0.18 7 6 0.08 -0.02 -0.12 0.00 -0.01 0.02 -0.02 -0.03 -0.02 8 1 0.02 -0.03 0.01 0.00 0.00 0.00 -0.02 0.03 0.02 9 6 0.05 0.19 0.14 -0.06 0.08 -0.05 -0.01 0.02 0.03 10 1 0.02 0.15 0.00 -0.10 0.07 0.51 -0.01 0.01 0.02 11 1 -0.08 0.22 0.18 0.37 -0.26 -0.21 -0.05 0.00 0.04 12 6 0.05 0.05 -0.01 -0.02 0.03 -0.02 0.03 0.02 -0.01 13 1 -0.11 -0.11 -0.07 -0.25 -0.18 0.39 -0.01 -0.02 -0.03 14 1 0.34 0.03 -0.38 0.17 -0.09 0.06 0.11 0.02 -0.11 15 1 -0.21 -0.15 0.05 0.38 -0.06 -0.15 -0.04 -0.04 0.01 16 8 0.00 0.05 0.00 -0.01 0.01 -0.01 0.10 -0.13 0.03 17 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.02 0.06 18 1 0.00 0.03 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.06 -0.11 0.07 0.03 -0.05 0.02 0.03 -0.01 0.01 20 8 -0.01 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.00 -0.01 22 23 24 A A A Frequencies -- 963.3341 1008.2312 1027.0569 Red. masses -- 2.0749 2.6512 3.9515 Frc consts -- 1.1345 1.5879 2.4558 IR Inten -- 9.8498 5.2109 0.9498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.02 0.09 0.02 -0.09 -0.09 0.03 -0.05 2 1 0.21 -0.02 -0.03 -0.08 -0.02 0.04 0.20 -0.04 0.02 3 1 0.13 0.07 0.05 0.12 -0.12 -0.24 0.29 0.02 -0.14 4 1 -0.29 0.14 0.45 0.16 -0.15 -0.23 -0.25 0.07 0.40 5 6 0.02 0.03 -0.09 -0.11 -0.05 0.09 0.03 0.07 -0.06 6 1 0.27 0.04 -0.19 -0.39 -0.09 0.25 0.24 0.06 -0.11 7 6 0.08 0.07 0.01 -0.03 0.00 -0.02 0.07 0.01 0.01 8 1 0.00 0.00 0.01 -0.02 -0.03 0.01 -0.07 -0.07 0.05 9 6 0.11 0.02 -0.09 0.11 0.11 -0.07 -0.05 -0.10 0.04 10 1 0.14 0.05 -0.10 0.36 0.34 -0.06 -0.31 -0.34 0.00 11 1 0.26 0.16 -0.13 0.18 0.06 -0.09 -0.07 0.04 0.06 12 6 -0.15 -0.07 0.06 -0.10 -0.06 0.09 0.04 0.05 -0.06 13 1 -0.04 0.04 0.15 0.04 0.07 -0.01 -0.09 -0.08 0.09 14 1 -0.34 -0.07 0.35 -0.28 0.00 0.17 0.19 -0.03 -0.07 15 1 0.04 0.09 0.03 -0.16 0.05 0.12 0.17 -0.04 -0.11 16 8 0.04 -0.05 0.00 -0.08 0.03 0.11 -0.16 -0.04 0.26 17 8 -0.03 0.00 0.03 0.09 0.00 -0.11 0.16 -0.02 -0.19 18 1 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 -0.01 19 8 0.00 -0.02 0.00 0.03 -0.04 0.02 -0.02 0.03 -0.02 20 8 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 25 26 27 A A A Frequencies -- 1066.9923 1074.3787 1087.4276 Red. masses -- 1.5136 1.9682 2.3473 Frc consts -- 1.0153 1.3386 1.6354 IR Inten -- 2.1354 12.5378 15.6111 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 0.03 -0.01 -0.06 -0.02 -0.04 -0.16 2 1 -0.15 0.02 0.08 0.10 -0.03 -0.06 0.47 -0.09 -0.19 3 1 -0.07 -0.04 -0.02 0.09 -0.02 -0.08 0.37 0.05 -0.14 4 1 0.08 -0.07 -0.13 0.00 -0.02 0.02 -0.21 0.10 0.38 5 6 -0.02 -0.03 -0.04 -0.09 -0.05 0.09 -0.04 -0.01 0.23 6 1 -0.19 -0.03 0.01 -0.18 -0.06 0.15 0.22 -0.05 0.24 7 6 0.03 0.00 -0.04 0.07 -0.04 0.00 0.02 0.07 -0.04 8 1 0.00 0.00 0.00 0.02 0.01 -0.02 0.00 0.02 -0.01 9 6 -0.03 0.00 0.14 0.13 -0.08 -0.01 -0.09 0.00 0.05 10 1 -0.08 -0.05 -0.05 -0.24 -0.44 -0.19 -0.03 0.06 0.07 11 1 0.22 0.44 0.08 0.13 0.32 0.01 -0.07 -0.09 0.04 12 6 0.00 -0.05 -0.12 -0.07 0.08 0.02 0.05 -0.04 -0.06 13 1 0.18 0.14 0.12 -0.37 -0.21 0.32 0.20 0.11 -0.10 14 1 -0.26 -0.09 0.40 0.29 -0.08 -0.07 -0.16 0.01 0.12 15 1 0.43 0.24 -0.22 0.12 -0.16 -0.06 0.09 0.12 -0.05 16 8 0.00 0.00 0.00 0.02 0.03 -0.05 0.01 0.05 -0.06 17 8 0.00 0.00 0.00 -0.02 0.00 0.02 -0.02 0.01 0.02 18 1 0.00 0.01 0.02 0.00 0.01 0.02 0.00 0.01 0.01 19 8 -0.01 0.01 0.00 -0.05 0.07 -0.03 0.02 -0.04 0.03 20 8 0.00 0.00 0.00 0.00 0.01 0.03 0.00 -0.01 -0.02 28 29 30 A A A Frequencies -- 1169.2916 1238.1775 1277.9961 Red. masses -- 2.6391 2.1896 2.4044 Frc consts -- 2.1259 1.9778 2.3137 IR Inten -- 25.8789 2.8394 17.1788 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.15 0.00 0.00 -0.05 -0.02 0.06 0.00 0.02 2 1 0.25 0.08 -0.53 0.07 0.00 -0.12 -0.15 0.06 -0.03 3 1 -0.23 0.15 0.35 -0.03 0.06 0.10 -0.14 -0.06 -0.01 4 1 0.11 0.29 -0.21 -0.04 0.10 0.04 0.10 -0.01 -0.13 5 6 -0.13 0.25 0.02 -0.03 0.04 0.00 -0.15 -0.04 -0.07 6 1 -0.16 0.28 -0.03 -0.55 0.14 -0.06 0.01 -0.17 0.16 7 6 -0.07 0.01 -0.04 0.21 -0.11 0.05 0.07 0.26 0.08 8 1 -0.02 0.02 -0.01 0.04 0.01 -0.05 -0.04 -0.01 0.05 9 6 0.02 -0.02 0.03 -0.07 0.08 -0.05 -0.01 -0.04 -0.04 10 1 0.07 0.03 -0.08 -0.29 -0.11 0.29 -0.36 -0.37 0.09 11 1 0.00 0.14 0.04 0.22 -0.08 -0.15 -0.17 -0.19 0.02 12 6 -0.02 0.02 -0.02 0.06 -0.08 0.05 0.03 -0.02 -0.01 13 1 -0.07 -0.02 0.09 0.24 0.09 -0.27 0.00 -0.04 -0.04 14 1 0.05 -0.03 0.02 -0.18 0.08 -0.06 -0.12 0.02 0.06 15 1 0.10 -0.01 -0.06 -0.23 0.08 0.15 -0.08 -0.01 0.03 16 8 0.05 -0.12 0.04 0.00 -0.02 0.00 0.02 0.00 0.01 17 8 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 0.03 0.00 -0.06 -0.09 0.02 -0.31 -0.52 19 8 0.05 -0.03 0.03 -0.07 0.06 -0.06 0.02 -0.07 0.04 20 8 0.00 -0.01 -0.02 0.00 0.03 0.06 0.02 0.01 -0.02 31 32 33 A A A Frequencies -- 1299.7323 1307.6725 1341.5917 Red. masses -- 1.2159 1.2213 1.2770 Frc consts -- 1.2102 1.2305 1.3542 IR Inten -- 21.0014 17.0886 0.9331 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.00 -0.01 0.00 -0.03 -0.05 -0.01 2 1 -0.05 0.02 0.01 -0.01 0.00 -0.02 0.05 -0.03 -0.07 3 1 -0.03 -0.02 -0.01 -0.03 0.01 0.02 -0.03 0.09 0.14 4 1 0.04 -0.01 -0.04 -0.01 0.02 0.02 -0.09 0.13 0.13 5 6 -0.04 -0.01 -0.01 0.00 -0.01 -0.02 0.09 0.02 -0.09 6 1 0.16 -0.06 0.02 -0.26 0.01 0.02 -0.30 -0.34 0.79 7 6 -0.02 0.07 0.00 0.07 0.03 0.05 -0.02 0.01 0.01 8 1 -0.01 0.00 0.01 0.02 0.01 -0.03 -0.14 -0.01 0.15 9 6 -0.03 -0.02 -0.03 0.05 0.03 0.00 -0.01 -0.02 0.00 10 1 -0.24 -0.21 0.11 0.03 0.01 -0.02 0.06 0.04 -0.02 11 1 0.30 0.22 -0.13 -0.55 -0.46 0.18 0.08 0.08 -0.03 12 6 0.03 -0.02 0.04 -0.04 -0.01 -0.05 0.00 0.01 0.01 13 1 0.08 0.01 -0.13 0.00 0.04 0.15 -0.02 -0.01 -0.02 14 1 -0.01 0.04 -0.09 -0.02 -0.07 0.12 0.03 0.01 -0.03 15 1 -0.14 0.00 0.10 0.14 0.06 -0.10 -0.01 -0.03 0.01 16 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 1 -0.03 0.41 0.67 -0.02 0.28 0.46 0.00 0.01 0.01 19 8 0.03 0.00 -0.01 0.00 0.01 -0.03 0.00 0.00 0.01 20 8 -0.02 -0.05 -0.03 -0.01 -0.03 0.00 0.00 0.00 -0.01 34 35 36 A A A Frequencies -- 1380.4351 1396.5229 1410.8397 Red. masses -- 1.5898 1.5433 1.2303 Frc consts -- 1.7850 1.7734 1.4429 IR Inten -- 6.5829 7.9796 0.0739 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.04 0.01 0.01 0.08 -0.01 -0.10 2 1 -0.07 0.01 0.00 -0.11 0.05 -0.05 -0.33 -0.15 0.33 3 1 -0.04 0.00 0.01 -0.14 -0.08 -0.05 -0.42 0.23 0.27 4 1 0.00 0.03 0.02 0.02 -0.04 0.04 -0.13 0.01 0.46 5 6 -0.03 0.03 -0.01 -0.11 0.01 -0.02 -0.01 0.01 0.01 6 1 0.47 -0.15 0.19 0.35 -0.11 0.07 0.00 0.02 -0.02 7 6 -0.07 -0.12 -0.04 0.13 -0.03 0.03 -0.01 0.01 0.00 8 1 -0.27 -0.02 0.29 -0.39 -0.03 0.40 0.22 0.02 -0.23 9 6 0.10 0.12 -0.01 -0.08 -0.05 0.01 0.00 0.00 0.00 10 1 -0.39 -0.32 0.25 0.36 0.34 -0.17 0.00 0.00 0.00 11 1 -0.25 -0.06 0.10 0.09 -0.09 -0.05 0.01 0.02 0.00 12 6 -0.03 -0.06 0.01 -0.04 0.02 0.03 -0.04 -0.01 0.03 13 1 0.18 0.14 -0.04 0.05 0.09 -0.13 0.10 0.11 -0.11 14 1 -0.03 -0.03 -0.05 0.19 -0.03 -0.16 0.13 -0.03 -0.13 15 1 0.11 0.17 -0.01 0.23 -0.03 -0.07 0.18 0.03 -0.04 16 8 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 0.00 0.02 17 8 0.02 0.01 0.00 0.03 0.02 0.00 -0.01 -0.01 0.00 18 1 0.01 -0.04 -0.06 -0.01 0.03 0.06 0.00 -0.02 -0.03 19 8 0.00 0.01 0.00 -0.02 0.01 -0.03 0.00 0.00 0.01 20 8 0.00 0.01 0.01 0.00 0.00 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1411.7372 1421.6356 1480.2874 Red. masses -- 1.2203 1.2875 1.0887 Frc consts -- 1.4330 1.5331 1.4056 IR Inten -- 27.8525 23.9451 3.5805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 -0.01 0.01 -0.02 0.01 0.00 0.01 2 1 0.16 0.06 -0.14 0.04 -0.07 0.12 -0.03 0.05 -0.09 3 1 0.21 -0.09 -0.11 0.01 0.09 0.07 -0.07 -0.09 -0.08 4 1 0.06 0.02 -0.22 -0.03 -0.05 0.05 -0.02 -0.02 0.08 5 6 0.02 -0.01 -0.01 0.07 -0.03 0.04 0.00 0.00 0.00 6 1 -0.08 -0.02 0.04 -0.45 0.23 -0.33 -0.03 0.01 -0.02 7 6 0.00 0.03 0.01 -0.05 0.07 0.00 0.02 0.00 0.00 8 1 0.24 0.02 -0.25 -0.48 -0.04 0.50 0.00 0.00 0.00 9 6 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.06 -0.06 10 1 -0.04 -0.05 0.01 -0.09 -0.10 0.01 0.17 0.15 0.66 11 1 0.00 0.00 -0.01 0.02 0.05 0.00 -0.39 0.51 0.13 12 6 -0.09 -0.03 0.07 -0.02 -0.01 0.03 0.00 0.01 0.00 13 1 0.26 0.28 -0.30 0.07 0.07 -0.11 -0.02 -0.02 -0.11 14 1 0.31 -0.08 -0.34 0.08 -0.01 -0.11 -0.02 -0.01 0.06 15 1 0.45 0.09 -0.11 0.13 0.01 -0.02 0.04 -0.13 -0.03 16 8 0.00 0.01 0.02 -0.01 -0.03 -0.04 0.00 0.00 0.00 17 8 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.00 18 1 0.00 -0.03 -0.05 0.00 -0.01 -0.02 0.00 0.00 0.00 19 8 0.00 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1492.1394 1504.0541 1507.3268 Red. masses -- 1.0618 1.0541 1.0389 Frc consts -- 1.3928 1.4049 1.3907 IR Inten -- 7.7309 2.2733 8.1615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.02 0.03 -0.04 0.01 0.00 -0.01 0.00 2 1 -0.04 -0.23 0.44 -0.59 0.17 -0.21 -0.09 0.02 -0.01 3 1 0.44 0.41 0.33 0.27 -0.14 -0.16 0.06 -0.01 -0.01 4 1 0.10 0.28 -0.38 -0.07 0.63 0.13 -0.01 0.10 0.01 5 6 -0.04 -0.01 -0.01 0.02 -0.02 0.02 0.00 -0.01 0.00 6 1 0.11 -0.04 -0.01 -0.04 0.03 -0.08 -0.01 0.00 -0.02 7 6 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.00 0.02 -0.01 0.00 0.02 0.01 0.00 -0.01 9 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.01 10 1 0.06 0.06 0.10 -0.01 -0.01 -0.05 0.06 0.03 0.01 11 1 -0.07 0.07 0.02 0.04 -0.02 -0.01 -0.06 0.03 0.03 12 6 0.00 0.01 0.00 0.00 0.01 0.00 0.02 -0.03 0.03 13 1 0.00 0.00 -0.03 0.04 0.04 -0.01 -0.30 -0.32 0.03 14 1 0.00 -0.01 0.04 0.05 -0.05 0.07 -0.37 0.34 -0.46 15 1 0.01 -0.06 -0.01 -0.03 -0.08 0.00 0.24 0.49 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1517.3711 3029.1064 3051.4226 Red. masses -- 1.0584 1.0677 1.0349 Frc consts -- 1.4358 5.7721 5.6772 IR Inten -- 5.4169 22.3559 24.8066 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 3 1 0.02 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 4 1 0.00 0.02 -0.01 0.01 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 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 7 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.03 -0.02 -0.01 -0.01 -0.07 0.00 0.00 0.00 10 1 0.07 0.05 0.09 -0.20 0.21 -0.03 0.02 -0.02 0.00 11 1 -0.02 0.11 -0.01 0.32 -0.05 0.90 0.00 0.00 0.00 12 6 -0.01 -0.04 -0.03 0.00 0.00 0.01 0.04 0.00 -0.03 13 1 0.22 0.23 0.59 -0.01 0.01 0.00 -0.44 0.47 -0.03 14 1 0.31 -0.11 -0.22 -0.02 -0.04 -0.02 -0.22 -0.46 -0.16 15 1 -0.34 0.47 0.14 -0.02 0.01 -0.05 0.17 -0.05 0.50 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3060.1672 3061.3926 3103.9704 Red. masses -- 1.0381 1.0810 1.0943 Frc consts -- 5.7276 5.9693 6.2116 IR Inten -- 15.3057 11.1986 3.4603 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 2 1 0.09 0.54 0.26 0.01 0.07 0.04 0.00 -0.01 0.00 3 1 0.07 -0.36 0.34 0.03 -0.13 0.12 0.00 -0.01 0.01 4 1 -0.53 -0.04 -0.20 -0.20 -0.01 -0.08 -0.01 0.00 0.00 5 6 0.00 0.02 0.01 -0.01 -0.07 -0.04 0.00 0.00 0.00 6 1 -0.03 -0.23 -0.11 0.13 0.85 0.41 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 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.05 0.02 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.60 0.64 -0.04 11 1 0.01 0.00 0.02 0.00 0.00 0.00 -0.07 0.00 -0.23 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 13 1 0.00 -0.01 0.00 -0.01 0.01 0.00 0.20 -0.21 0.01 14 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.09 -0.16 -0.06 15 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.06 -0.01 0.19 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3126.8065 3137.2145 3140.4887 Red. masses -- 1.1009 1.1039 1.1033 Frc consts -- 6.3414 6.4015 6.4112 IR Inten -- 26.8778 17.7921 18.2585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.05 -0.05 2 1 0.00 -0.02 -0.01 0.00 0.02 0.01 0.08 0.61 0.29 3 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.04 0.02 4 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.68 0.03 0.25 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.04 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 0.00 0.00 0.00 0.00 9 6 0.02 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 10 1 -0.25 0.26 -0.01 0.10 -0.11 0.01 -0.02 0.02 0.00 11 1 -0.02 0.00 -0.08 0.03 -0.01 0.11 0.00 0.00 0.00 12 6 0.01 -0.08 -0.01 -0.05 -0.01 -0.07 0.00 0.00 0.00 13 1 -0.44 0.45 -0.03 0.19 -0.21 0.00 -0.01 0.01 0.00 14 1 0.29 0.57 0.20 0.19 0.40 0.13 0.00 0.00 0.00 15 1 -0.02 -0.01 -0.08 0.25 -0.09 0.77 -0.01 0.00 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3148.4598 3809.4466 3813.3993 Red. masses -- 1.1026 1.0684 1.0684 Frc consts -- 6.4397 9.1348 9.1542 IR Inten -- 11.4581 23.1458 32.3710 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.06 0.35 0.18 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.11 0.60 -0.58 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.31 -0.04 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.05 0.02 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 0.00 0.05 0.05 0.05 0.52 0.60 0.60 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.04 18 1 0.00 0.00 0.00 0.64 0.64 -0.41 -0.06 -0.06 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.04 -0.04 0.03 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1063.445171424.794741490.73084 X 0.99053 0.13247 -0.03595 Y -0.12172 0.96878 0.21596 Z 0.06343 -0.20954 0.97574 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08145 0.06079 0.05810 Rotational constants (GHZ): 1.69707 1.26667 1.21064 1 imaginary frequencies ignored. Zero-point vibrational energy 424657.4 (Joules/Mol) 101.49556 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.29 73.04 99.80 164.25 217.21 (Kelvin) 282.67 310.15 331.01 373.82 378.22 410.10 412.50 453.65 709.90 738.76 830.58 900.74 1075.38 1142.71 1295.22 1386.02 1450.62 1477.70 1535.16 1545.79 1564.56 1682.35 1781.46 1838.75 1870.02 1881.45 1930.25 1986.14 2009.28 2029.88 2031.17 2045.41 2129.80 2146.85 2164.00 2168.70 2183.16 4358.20 4390.31 4402.89 4404.66 4465.92 4498.77 4513.75 4518.46 4529.93 5480.94 5486.62 Zero-point correction= 0.161743 (Hartree/Particle) Thermal correction to Energy= 0.173566 Thermal correction to Enthalpy= 0.174510 Thermal correction to Gibbs Free Energy= 0.122967 Sum of electronic and zero-point Energies= -497.682428 Sum of electronic and thermal Energies= -497.670606 Sum of electronic and thermal Enthalpies= -497.669661 Sum of electronic and thermal Free Energies= -497.721205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 108.914 40.084 108.483 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.203 Vibrational 107.137 34.122 37.288 Vibration 1 0.595 1.980 5.167 Vibration 2 0.595 1.977 4.787 Vibration 3 0.598 1.969 4.171 Vibration 4 0.607 1.938 3.197 Vibration 5 0.618 1.902 2.660 Vibration 6 0.636 1.845 2.166 Vibration 7 0.645 1.817 1.996 Vibration 8 0.652 1.795 1.878 Vibration 9 0.668 1.746 1.663 Vibration 10 0.670 1.741 1.643 Vibration 11 0.683 1.701 1.503 Vibration 12 0.684 1.698 1.493 Vibration 13 0.703 1.644 1.334 Vibration 14 0.849 1.265 0.675 Vibration 15 0.869 1.220 0.625 Vibration 16 0.934 1.080 0.490 Q Log10(Q) Ln(Q) Total Bot 0.275077D-56 -56.560546 -130.235469 Total V=0 0.685686D+18 17.836125 41.069196 Vib (Bot) 0.414354D-70 -70.382628 -162.061991 Vib (Bot) 1 0.493664D+01 0.693431 1.596685 Vib (Bot) 2 0.407172D+01 0.609778 1.404066 Vib (Bot) 3 0.297371D+01 0.473298 1.089810 Vib (Bot) 4 0.179251D+01 0.253461 0.583615 Vib (Bot) 5 0.134274D+01 0.127993 0.294714 Vib (Bot) 6 0.101626D+01 0.007004 0.016126 Vib (Bot) 7 0.919290D+00 -0.036547 -0.084153 Vib (Bot) 8 0.856076D+00 -0.067488 -0.155396 Vib (Bot) 9 0.747630D+00 -0.126313 -0.290847 Vib (Bot) 10 0.737819D+00 -0.132050 -0.304056 Vib (Bot) 11 0.672719D+00 -0.172166 -0.396428 Vib (Bot) 12 0.668199D+00 -0.175094 -0.403169 Vib (Bot) 13 0.597866D+00 -0.223396 -0.514389 Vib (Bot) 14 0.335046D+00 -0.474896 -1.093488 Vib (Bot) 15 0.316245D+00 -0.499977 -1.151238 Vib (Bot) 16 0.264681D+00 -0.577277 -1.329229 Vib (V=0) 0.103286D+05 4.014043 9.242675 Vib (V=0) 1 0.546189D+01 0.737343 1.697796 Vib (V=0) 2 0.460231D+01 0.662976 1.526558 Vib (V=0) 3 0.351545D+01 0.545981 1.257168 Vib (V=0) 4 0.236093D+01 0.373084 0.859058 Vib (V=0) 5 0.193281D+01 0.286190 0.658977 Vib (V=0) 6 0.163260D+01 0.212879 0.490173 Vib (V=0) 7 0.154647D+01 0.189341 0.435974 Vib (V=0) 8 0.149140D+01 0.173593 0.399713 Vib (V=0) 9 0.139942D+01 0.145947 0.336056 Vib (V=0) 10 0.139128D+01 0.143414 0.330223 Vib (V=0) 11 0.133818D+01 0.126516 0.291313 Vib (V=0) 12 0.133456D+01 0.125338 0.288601 Vib (V=0) 13 0.127939D+01 0.107002 0.246381 Vib (V=0) 14 0.110188D+01 0.042133 0.097015 Vib (V=0) 15 0.109162D+01 0.038070 0.087660 Vib (V=0) 16 0.106574D+01 0.027649 0.063665 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.537997D+06 5.730780 13.195608 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008503 -0.000000690 0.000006882 2 1 -0.000000135 0.000000214 -0.000004278 3 1 -0.000003167 -0.000003911 -0.000000141 4 1 0.000003883 0.000000081 -0.000003807 5 6 0.000024167 0.000008931 0.000000412 6 1 0.000000598 -0.000003699 0.000002245 7 6 -0.000013209 -0.000023242 0.000004606 8 1 0.000009749 -0.000004376 0.000011595 9 6 -0.000005353 0.000011667 -0.000003967 10 1 -0.000000633 0.000000021 -0.000001320 11 1 -0.000003456 -0.000004224 -0.000003143 12 6 0.000010956 -0.000005096 -0.000001990 13 1 -0.000002882 -0.000001702 0.000002331 14 1 -0.000004620 0.000004237 -0.000000965 15 1 -0.000000232 0.000003488 0.000001821 16 8 -0.000007094 0.000004349 0.000005808 17 8 -0.000001250 0.000005650 -0.000020396 18 1 -0.000006540 0.000009215 0.000004036 19 8 -0.000744275 -0.000689649 0.015949217 20 8 0.000751995 0.000688736 -0.015948945 ------------------------------------------------------------------- Cartesian Forces: Max 0.015949217 RMS 0.002917815 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015980947 RMS 0.001713343 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 --- 0.00159 0.00237 0.00261 0.00341 0.00476 Eigenvalues --- 0.00785 0.00922 0.01311 0.02338 0.04042 Eigenvalues --- 0.04266 0.04355 0.04515 0.04632 0.04678 Eigenvalues --- 0.04758 0.06341 0.07048 0.07715 0.10969 Eigenvalues --- 0.12140 0.12307 0.13117 0.13612 0.14617 Eigenvalues --- 0.16006 0.16371 0.17712 0.18707 0.19519 Eigenvalues --- 0.19741 0.19821 0.21607 0.24938 0.26870 Eigenvalues --- 0.28773 0.29727 0.31031 0.31828 0.33076 Eigenvalues --- 0.33572 0.33876 0.34135 0.34242 0.34425 Eigenvalues --- 0.34556 0.34796 0.34934 0.35467 0.42102 Eigenvalues --- 0.45143 0.52039 0.521431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 76.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043359 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05898 0.00000 0.00000 -0.00001 -0.00001 2.05897 R2 2.05702 0.00000 0.00000 -0.00001 -0.00001 2.05701 R3 2.05839 0.00000 0.00000 -0.00001 -0.00001 2.05838 R4 2.87769 0.00000 0.00000 0.00003 0.00003 2.87771 R5 2.06576 0.00000 0.00000 -0.00001 -0.00001 2.06575 R6 2.82785 -0.00002 0.00000 -0.00007 -0.00007 2.82777 R7 2.70013 0.00000 0.00000 0.00001 0.00001 2.70013 R8 2.81869 -0.00001 0.00000 -0.00006 -0.00006 2.81864 R9 2.49896 0.00000 0.00000 0.00003 0.00003 2.49899 R10 1.82041 -0.00002 0.00000 -0.00003 -0.00003 1.82037 R11 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R12 2.06846 -0.00001 0.00000 -0.00001 -0.00001 2.06845 R13 2.89567 0.00000 0.00000 0.00001 0.00001 2.89568 R14 2.06110 0.00000 0.00000 -0.00001 -0.00001 2.06109 R15 2.05883 -0.00001 0.00000 -0.00002 -0.00002 2.05881 R16 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834 R17 2.68595 0.00001 0.00000 0.00003 0.00003 2.68598 R18 1.82269 -0.00001 0.00000 -0.00002 -0.00002 1.82266 R19 2.83283 0.01598 0.00000 0.00000 0.00000 2.83283 A1 1.89844 0.00000 0.00000 0.00001 0.00001 1.89845 A2 1.89765 0.00000 0.00000 0.00003 0.00003 1.89768 A3 1.93257 0.00000 0.00000 -0.00003 -0.00003 1.93254 A4 1.89987 0.00000 0.00000 0.00000 0.00000 1.89988 A5 1.90816 0.00000 0.00000 0.00004 0.00004 1.90819 A6 1.92663 0.00000 0.00000 -0.00005 -0.00005 1.92658 A7 1.92316 0.00000 0.00000 0.00000 0.00000 1.92316 A8 1.96446 0.00001 0.00000 0.00005 0.00005 1.96451 A9 1.82075 0.00000 0.00000 -0.00006 -0.00006 1.82070 A10 1.88771 0.00000 0.00000 -0.00001 -0.00001 1.88770 A11 1.91121 0.00000 0.00000 -0.00001 -0.00001 1.91120 A12 1.95600 0.00000 0.00000 0.00002 0.00002 1.95602 A13 2.15269 0.00001 0.00000 0.00003 0.00003 2.15272 A14 2.07405 -0.00001 0.00000 -0.00009 -0.00009 2.07396 A15 2.05579 0.00000 0.00000 0.00006 0.00006 2.05585 A16 1.89416 0.00000 0.00000 -0.00001 -0.00001 1.89415 A17 1.91059 0.00000 0.00000 0.00003 0.00003 1.91061 A18 1.96356 0.00000 0.00000 0.00000 0.00000 1.96356 A19 1.87190 0.00000 0.00000 -0.00002 -0.00002 1.87188 A20 1.91887 0.00000 0.00000 0.00001 0.00001 1.91888 A21 1.90254 0.00000 0.00000 -0.00001 -0.00001 1.90253 A22 1.92959 0.00000 0.00000 0.00000 0.00000 1.92959 A23 1.92930 0.00000 0.00000 -0.00002 -0.00002 1.92928 A24 1.93168 0.00000 0.00000 -0.00003 -0.00003 1.93165 A25 1.87892 0.00000 0.00000 0.00002 0.00002 1.87894 A26 1.90130 0.00000 0.00000 0.00002 0.00002 1.90132 A27 1.89175 0.00000 0.00000 0.00001 0.00001 1.89175 A28 1.90161 0.00000 0.00000 0.00000 0.00000 1.90161 A29 1.78418 0.00000 0.00000 0.00000 0.00000 1.78418 A30 1.94419 -0.00001 0.00000 -0.00009 -0.00009 1.94410 A31 1.75035 0.00000 0.00000 0.00000 0.00000 1.75035 D1 -3.12842 0.00000 0.00000 -0.00004 -0.00004 -3.12846 D2 -1.01981 0.00000 0.00000 -0.00002 -0.00002 -1.01983 D3 1.10483 0.00000 0.00000 0.00000 0.00000 1.10482 D4 -1.03705 0.00000 0.00000 -0.00002 -0.00002 -1.03707 D5 1.07156 0.00000 0.00000 0.00000 0.00000 1.07156 D6 -3.08699 0.00000 0.00000 0.00002 0.00002 -3.08697 D7 1.05242 0.00000 0.00000 -0.00003 -0.00003 1.05239 D8 -3.12215 0.00000 0.00000 0.00000 0.00000 -3.12216 D9 -0.99752 0.00000 0.00000 0.00002 0.00002 -0.99750 D10 1.27764 0.00000 0.00000 0.00011 0.00011 1.27775 D11 -1.90360 0.00000 0.00000 0.00002 0.00002 -1.90358 D12 -2.87673 0.00000 0.00000 0.00014 0.00014 -2.87659 D13 0.22522 0.00000 0.00000 0.00004 0.00004 0.22526 D14 -0.76827 0.00000 0.00000 0.00013 0.00013 -0.76813 D15 2.33368 0.00000 0.00000 0.00004 0.00004 2.33372 D16 3.13760 0.00000 0.00000 0.00021 0.00021 3.13781 D17 1.07945 0.00000 0.00000 0.00024 0.00024 1.07968 D18 -1.01536 0.00000 0.00000 0.00024 0.00024 -1.01512 D19 -0.07914 0.00000 0.00000 0.00051 0.00051 -0.07863 D20 -2.11695 0.00000 0.00000 0.00052 0.00052 -2.11643 D21 2.04816 0.00000 0.00000 0.00052 0.00052 2.04867 D22 3.10171 0.00000 0.00000 0.00060 0.00060 3.10231 D23 1.06390 0.00000 0.00000 0.00061 0.00061 1.06451 D24 -1.05418 0.00000 0.00000 0.00061 0.00061 -1.05357 D25 -1.05994 -0.00001 0.00000 -0.00052 -0.00052 -1.06046 D26 2.04422 -0.00001 0.00000 -0.00061 -0.00061 2.04361 D27 1.03703 0.00000 0.00000 0.00010 0.00010 1.03713 D28 3.11580 0.00000 0.00000 0.00012 0.00012 3.11592 D29 -1.07126 0.00000 0.00000 0.00009 0.00009 -1.07117 D30 -3.13294 0.00000 0.00000 0.00010 0.00010 -3.13284 D31 -1.05417 0.00000 0.00000 0.00011 0.00011 -1.05405 D32 1.04196 0.00000 0.00000 0.00009 0.00009 1.04205 D33 -1.08563 0.00000 0.00000 0.00008 0.00008 -1.08555 D34 0.99313 0.00000 0.00000 0.00009 0.00009 0.99323 D35 3.08926 0.00000 0.00000 0.00007 0.00007 3.08933 D36 -1.59571 0.00000 0.00000 0.00013 0.00013 -1.59559 D37 -1.29169 0.00000 0.00000 0.00007 0.00007 -1.29162 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001267 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-8.706768D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5228 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0932 -DE/DX = 0.0 ! ! R6 R(5,7) 1.4964 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4288 -DE/DX = 0.0 ! ! R8 R(7,9) 1.4916 -DE/DX = 0.0 ! ! R9 R(7,19) 1.3224 -DE/DX = 0.0 ! ! R10 R(8,17) 0.9633 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0901 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0946 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5323 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0907 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0895 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0892 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4213 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9645 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4991 -DE/DX = 0.016 ! ! A1 A(2,1,3) 108.7726 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7274 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.728 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8548 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.3294 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.3875 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.189 -DE/DX = 0.0 ! ! A8 A(1,5,7) 112.5555 -DE/DX = 0.0 ! ! A9 A(1,5,16) 104.3215 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.1576 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.5043 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.0705 -DE/DX = 0.0 ! ! A13 A(5,7,9) 123.3402 -DE/DX = 0.0 ! ! A14 A(5,7,19) 118.8344 -DE/DX = 0.0 ! ! A15 A(9,7,19) 117.7881 -DE/DX = 0.0 ! ! A16 A(7,9,10) 108.5272 -DE/DX = 0.0 ! ! A17 A(7,9,11) 109.4686 -DE/DX = 0.0 ! ! A18 A(7,9,12) 112.5036 -DE/DX = 0.0 ! ! A19 A(10,9,11) 107.2518 -DE/DX = 0.0 ! ! A20 A(10,9,12) 109.9434 -DE/DX = 0.0 ! ! A21 A(11,9,12) 109.0076 -DE/DX = 0.0 ! ! A22 A(9,12,13) 110.5571 -DE/DX = 0.0 ! ! A23 A(9,12,14) 110.5408 -DE/DX = 0.0 ! ! A24 A(9,12,15) 110.6773 -DE/DX = 0.0 ! ! A25 A(13,12,14) 107.6542 -DE/DX = 0.0 ! ! A26 A(13,12,15) 108.9362 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.3891 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.9541 -DE/DX = 0.0 ! ! A29 A(8,17,16) 102.2261 -DE/DX = 0.0 ! ! A30 A(7,19,20) 111.3937 -DE/DX = 0.0 ! ! A31 A(18,20,19) 100.2876 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -179.2452 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -58.4307 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 63.3019 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -59.4184 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 61.3961 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -176.8713 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 60.2992 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -178.8863 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -57.1537 -DE/DX = 0.0 ! ! D10 D(1,5,7,9) 73.2035 -DE/DX = 0.0 ! ! D11 D(1,5,7,19) -109.068 -DE/DX = 0.0 ! ! D12 D(6,5,7,9) -164.8245 -DE/DX = 0.0 ! ! D13 D(6,5,7,19) 12.9041 -DE/DX = 0.0 ! ! D14 D(16,5,7,9) -44.0184 -DE/DX = 0.0 ! ! D15 D(16,5,7,19) 133.7102 -DE/DX = 0.0 ! ! D16 D(1,5,16,17) 179.7715 -DE/DX = 0.0 ! ! D17 D(6,5,16,17) 61.8476 -DE/DX = 0.0 ! ! D18 D(7,5,16,17) -58.1761 -DE/DX = 0.0 ! ! D19 D(5,7,9,10) -4.5346 -DE/DX = 0.0 ! ! D20 D(5,7,9,11) -121.2922 -DE/DX = 0.0 ! ! D21 D(5,7,9,12) 117.3509 -DE/DX = 0.0 ! ! D22 D(19,7,9,10) 177.7146 -DE/DX = 0.0 ! ! D23 D(19,7,9,11) 60.957 -DE/DX = 0.0 ! ! D24 D(19,7,9,12) -60.3999 -DE/DX = 0.0 ! ! D25 D(5,7,19,20) -60.7298 -DE/DX = 0.0 ! ! D26 D(9,7,19,20) 117.1253 -DE/DX = 0.0 ! ! D27 D(7,9,12,13) 59.4175 -DE/DX = 0.0 ! ! D28 D(7,9,12,14) 178.5221 -DE/DX = 0.0 ! ! D29 D(7,9,12,15) -61.3788 -DE/DX = 0.0 ! ! D30 D(10,9,12,13) -179.504 -DE/DX = 0.0 ! ! D31 D(10,9,12,14) -60.3995 -DE/DX = 0.0 ! ! D32 D(10,9,12,15) 59.6997 -DE/DX = 0.0 ! ! D33 D(11,9,12,13) -62.2022 -DE/DX = 0.0 ! ! D34 D(11,9,12,14) 56.9024 -DE/DX = 0.0 ! ! D35 D(11,9,12,15) 177.0016 -DE/DX = 0.0 ! ! D36 D(5,16,17,8) -91.4277 -DE/DX = 0.0 ! ! 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Clark Job cpu time: 2 days 22 hours 45 minutes 33.1 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 16:43:40 2017.