Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8108984/Gau-21080.inp" -scrdir="/scratch/8108984/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 21085. 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=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=23-hp-rs-avtz-r19.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.19081 2.36904 -0.54771 6 1.76159 1.44775 -0.39774 1 2.03626 1.05083 -1.38023 1 2.67586 1.69616 0.15235 6 0.94019 0.43555 0.39589 1 0.67782 0.84633 1.37897 6 -0.36616 0.00158 -0.30487 1 -0.1477 -0.34097 -1.32133 6 -1.18863 -1.03302 0.45647 1 -1.4691 -0.6097 1.42862 1 -0.52684 -1.88211 0.65756 6 -2.43471 -1.50163 -0.30461 1 -2.16606 -1.95037 -1.26933 1 -3.12549 -0.67394 -0.49793 1 -2.97368 -2.2591 0.27545 8 1.70427 -0.71537 0.77883 8 2.08063 -1.44102 -0.43708 1 3.05061 -1.41947 -0.35417 8 -1.16742 1.21456 -0.57516 8 -1.5545 1.82582 0.53428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 estimate D2E/DX2 ! ! R2 R(2,3) 1.0947 estimate D2E/DX2 ! ! R3 R(2,4) 1.0955 estimate D2E/DX2 ! ! R4 R(2,5) 1.5261 estimate D2E/DX2 ! ! R5 R(5,6) 1.0973 estimate D2E/DX2 ! ! R6 R(5,7) 1.5446 estimate D2E/DX2 ! ! R7 R(5,16) 1.4336 estimate D2E/DX2 ! ! R8 R(7,8) 1.0947 estimate D2E/DX2 ! ! R9 R(7,9) 1.5253 estimate D2E/DX2 ! ! R10 R(7,19) 1.4787 estimate D2E/DX2 ! ! R11 R(9,10) 1.0968 estimate D2E/DX2 ! ! R12 R(9,11) 1.0952 estimate D2E/DX2 ! ! R13 R(9,12) 1.5335 estimate D2E/DX2 ! ! R14 R(12,13) 1.0974 estimate D2E/DX2 ! ! R15 R(12,14) 1.0953 estimate D2E/DX2 ! ! R16 R(12,15) 1.0958 estimate D2E/DX2 ! ! R17 R(16,17) 1.4651 estimate D2E/DX2 ! ! R18 R(17,18) 0.9738 estimate D2E/DX2 ! ! R19 R(19,20) 1.3245 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.2525 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.256 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.4252 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.8738 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.1798 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.7818 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.2615 estimate D2E/DX2 ! ! A8 A(2,5,7) 113.9292 estimate D2E/DX2 ! ! A9 A(2,5,16) 112.6146 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.0233 estimate D2E/DX2 ! ! A11 A(6,5,16) 100.8751 estimate D2E/DX2 ! ! A12 A(7,5,16) 110.267 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.9012 estimate D2E/DX2 ! ! A14 A(5,7,9) 114.8448 estimate D2E/DX2 ! ! A15 A(5,7,19) 108.1044 estimate D2E/DX2 ! ! A16 A(8,7,9) 111.0292 estimate D2E/DX2 ! ! A17 A(8,7,19) 101.2511 estimate D2E/DX2 ! ! A18 A(9,7,19) 110.8223 estimate D2E/DX2 ! ! A19 A(7,9,10) 108.5731 estimate D2E/DX2 ! ! A20 A(7,9,11) 106.9597 estimate D2E/DX2 ! ! A21 A(7,9,12) 113.4354 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.9189 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.4914 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.1966 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.2444 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.6642 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.3768 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.9541 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.6446 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.7942 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.231 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.0353 estimate D2E/DX2 ! ! A33 A(7,19,20) 112.5707 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -60.1163 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 61.5273 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -171.9329 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 179.7034 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -58.653 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 67.8868 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 59.1704 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -179.1859 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -52.6461 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 52.7011 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 178.7288 estimate D2E/DX2 ! ! D12 D(2,5,7,19) -56.9727 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 175.5757 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -58.3966 estimate D2E/DX2 ! ! D15 D(6,5,7,19) 65.9019 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -75.0557 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 50.972 estimate D2E/DX2 ! ! D18 D(16,5,7,19) 175.2705 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -65.6405 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 176.8408 estimate D2E/DX2 ! ! D21 D(7,5,16,17) 62.837 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 60.1524 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -54.8994 estimate D2E/DX2 ! ! D24 D(5,7,9,12) -176.6069 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -174.4049 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 70.5433 estimate D2E/DX2 ! ! D27 D(8,7,9,12) -51.1643 estimate D2E/DX2 ! ! D28 D(19,7,9,10) -62.6988 estimate D2E/DX2 ! ! D29 D(19,7,9,11) -177.7505 estimate D2E/DX2 ! ! D30 D(19,7,9,12) 60.5419 estimate D2E/DX2 ! ! D31 D(5,7,19,20) -64.2162 estimate D2E/DX2 ! ! D32 D(8,7,19,20) -179.6955 estimate D2E/DX2 ! ! D33 D(9,7,19,20) 62.4585 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 59.2254 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -61.4581 estimate D2E/DX2 ! ! D36 D(7,9,12,15) 178.653 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -178.5936 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 60.7229 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -59.166 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -60.6564 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 178.6601 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 58.7712 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 120.978 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.190808 2.369042 -0.547709 2 6 0 1.761588 1.447749 -0.397742 3 1 0 2.036259 1.050827 -1.380233 4 1 0 2.675860 1.696158 0.152351 5 6 0 0.940193 0.435547 0.395886 6 1 0 0.677820 0.846327 1.378974 7 6 0 -0.366156 0.001580 -0.304867 8 1 0 -0.147698 -0.340971 -1.321333 9 6 0 -1.188630 -1.033019 0.456470 10 1 0 -1.469096 -0.609701 1.428620 11 1 0 -0.526837 -1.882112 0.657562 12 6 0 -2.434707 -1.501628 -0.304611 13 1 0 -2.166056 -1.950372 -1.269329 14 1 0 -3.125492 -0.673938 -0.497933 15 1 0 -2.973680 -2.259095 0.275452 16 8 0 1.704267 -0.715374 0.778830 17 8 0 2.080627 -1.441015 -0.437083 18 1 0 3.050608 -1.419469 -0.354167 19 8 0 -1.167423 1.214564 -0.575162 20 8 0 -1.554499 1.825817 0.534282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094103 0.000000 3 H 1.773577 1.094660 0.000000 4 H 1.774327 1.095538 1.781672 0.000000 5 C 2.166006 1.526135 2.175897 2.158932 0.000000 6 H 2.508770 2.166329 3.082272 2.493788 1.097288 7 C 2.843938 2.574359 2.833537 3.512051 1.544646 8 H 3.119978 2.774511 2.590413 3.780756 2.176081 9 C 4.271314 3.948123 4.256266 4.740799 2.586937 10 H 4.455769 4.243350 4.789000 4.911874 2.822013 11 H 4.740811 4.175947 4.395930 4.828719 2.755394 12 C 5.309006 5.129950 5.259423 6.045870 3.953896 13 H 5.517845 5.266239 5.165167 6.225954 4.256094 14 H 5.281349 5.328709 5.513342 6.300469 4.308093 15 H 6.280144 6.051169 6.228673 6.897571 4.753315 16 O 3.396611 2.463069 2.809135 2.674314 1.433553 17 O 3.914147 2.906594 2.664728 3.247089 2.348598 18 H 4.224823 3.143948 2.860783 3.178699 2.908181 19 O 2.625800 2.943630 3.307344 3.941070 2.447825 20 O 3.000418 3.465261 4.142405 4.249544 2.859282 6 7 8 9 10 6 H 0.000000 7 C 2.153788 0.000000 8 H 3.063138 1.094654 0.000000 9 C 2.804744 1.525284 2.173259 0.000000 10 H 2.594558 2.143623 3.062768 1.096784 0.000000 11 H 3.068552 2.121411 2.536708 1.095156 1.761083 12 C 4.246784 2.557056 2.758851 1.533475 2.175323 13 H 4.787762 2.824879 2.581985 2.185241 3.092261 14 H 4.505460 2.847373 3.107428 2.188894 2.541531 15 H 4.918827 3.499515 3.770291 2.173116 2.512781 16 O 1.962824 2.444396 2.825002 2.928083 3.240930 17 O 3.240041 2.843468 2.637694 3.413640 4.095420 18 H 3.710489 3.700822 3.511087 4.333315 4.925625 19 O 2.712779 1.478654 2.004071 2.473124 2.726553 20 O 2.579952 2.333275 3.180781 2.883203 2.595936 11 12 13 14 15 11 H 0.000000 12 C 2.170372 0.000000 13 H 2.530733 1.097372 0.000000 14 H 3.089961 1.095275 1.773373 0.000000 15 H 2.505028 1.095774 1.770287 1.770281 0.000000 16 O 2.520676 4.350074 4.549679 4.995840 4.951732 17 O 2.862112 4.517683 4.357338 5.262678 5.169427 18 H 3.746431 5.486154 5.322872 6.222596 6.115017 19 O 3.394018 3.009469 3.390569 2.721477 4.006547 20 O 3.849679 3.542654 4.229257 3.127661 4.332156 16 17 18 19 20 16 O 0.000000 17 O 1.465144 0.000000 18 H 1.895275 0.973757 0.000000 19 O 3.715449 4.197737 4.977826 0.000000 20 O 4.139687 4.982959 5.703353 1.324509 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.190808 2.369042 -0.547709 2 6 0 1.761588 1.447749 -0.397742 3 1 0 2.036259 1.050827 -1.380233 4 1 0 2.675860 1.696158 0.152351 5 6 0 0.940193 0.435547 0.395886 6 1 0 0.677820 0.846327 1.378974 7 6 0 -0.366156 0.001580 -0.304867 8 1 0 -0.147698 -0.340971 -1.321333 9 6 0 -1.188630 -1.033019 0.456470 10 1 0 -1.469096 -0.609701 1.428620 11 1 0 -0.526837 -1.882112 0.657562 12 6 0 -2.434707 -1.501628 -0.304611 13 1 0 -2.166056 -1.950372 -1.269329 14 1 0 -3.125492 -0.673938 -0.497933 15 1 0 -2.973680 -2.259095 0.275452 16 8 0 1.704267 -0.715374 0.778830 17 8 0 2.080627 -1.441015 -0.437083 18 1 0 3.050608 -1.419469 -0.354167 19 8 0 -1.167423 1.214564 -0.575162 20 8 0 -1.554499 1.825817 0.534282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0191520 1.2427538 0.8807861 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 503.8662693652 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 = 503.8540772009 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 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) = -497.860788797 A.U. after 19 cycles NFock= 19 Conv=0.73D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37372 -19.32787 -19.32668 -19.32301 -10.36113 Alpha occ. eigenvalues -- -10.35908 -10.29362 -10.28858 -10.28012 -1.29316 Alpha occ. eigenvalues -- -1.23120 -1.03571 -0.98712 -0.88306 -0.85958 Alpha occ. eigenvalues -- -0.78700 -0.71340 -0.69108 -0.63676 -0.61751 Alpha occ. eigenvalues -- -0.59584 -0.57681 -0.56299 -0.55144 -0.53623 Alpha occ. eigenvalues -- -0.51813 -0.49654 -0.49153 -0.47516 -0.45204 Alpha occ. eigenvalues -- -0.44520 -0.43297 -0.43097 -0.41173 -0.37727 Alpha occ. eigenvalues -- -0.37080 -0.35726 Alpha virt. eigenvalues -- 0.02580 0.03505 0.03854 0.04322 0.05448 Alpha virt. eigenvalues -- 0.05511 0.05775 0.06314 0.07055 0.07682 Alpha virt. eigenvalues -- 0.07946 0.08118 0.10112 0.10572 0.11167 Alpha virt. eigenvalues -- 0.11467 0.11941 0.12393 0.13131 0.13179 Alpha virt. eigenvalues -- 0.13665 0.13951 0.14557 0.14877 0.15098 Alpha virt. eigenvalues -- 0.15608 0.16028 0.16799 0.17239 0.17936 Alpha virt. eigenvalues -- 0.18166 0.18838 0.19552 0.19853 0.20312 Alpha virt. eigenvalues -- 0.20910 0.21482 0.21643 0.22604 0.23028 Alpha virt. eigenvalues -- 0.23771 0.24524 0.24736 0.24852 0.25175 Alpha virt. eigenvalues -- 0.25726 0.26259 0.27018 0.27435 0.28020 Alpha virt. eigenvalues -- 0.28404 0.28766 0.29060 0.29673 0.30597 Alpha virt. eigenvalues -- 0.30804 0.31317 0.31637 0.32432 0.33149 Alpha virt. eigenvalues -- 0.33846 0.34179 0.34628 0.35297 0.35563 Alpha virt. eigenvalues -- 0.35757 0.36499 0.37509 0.37927 0.38104 Alpha virt. eigenvalues -- 0.38165 0.38672 0.39019 0.39200 0.39374 Alpha virt. eigenvalues -- 0.39947 0.40617 0.41574 0.42087 0.42493 Alpha virt. eigenvalues -- 0.42945 0.43388 0.43849 0.44309 0.44544 Alpha virt. eigenvalues -- 0.44979 0.45289 0.46139 0.46603 0.47028 Alpha virt. eigenvalues -- 0.47667 0.48064 0.48496 0.49413 0.49565 Alpha virt. eigenvalues -- 0.50011 0.50511 0.51930 0.52519 0.53091 Alpha virt. eigenvalues -- 0.53319 0.53454 0.54246 0.54879 0.55082 Alpha virt. eigenvalues -- 0.55500 0.56537 0.57210 0.57582 0.58063 Alpha virt. eigenvalues -- 0.59056 0.59269 0.60023 0.60071 0.60806 Alpha virt. eigenvalues -- 0.61952 0.62054 0.62433 0.64050 0.65766 Alpha virt. eigenvalues -- 0.66272 0.67518 0.67874 0.68423 0.69685 Alpha virt. eigenvalues -- 0.70323 0.71494 0.71900 0.72830 0.73196 Alpha virt. eigenvalues -- 0.73761 0.75001 0.75361 0.76123 0.76591 Alpha virt. eigenvalues -- 0.77204 0.77531 0.78282 0.78514 0.78916 Alpha virt. eigenvalues -- 0.79538 0.80538 0.80869 0.81591 0.81842 Alpha virt. eigenvalues -- 0.82794 0.83217 0.84184 0.84788 0.85590 Alpha virt. eigenvalues -- 0.86493 0.87299 0.87712 0.88119 0.88620 Alpha virt. eigenvalues -- 0.88896 0.89779 0.90045 0.90231 0.91249 Alpha virt. eigenvalues -- 0.91608 0.92910 0.93648 0.94112 0.94590 Alpha virt. eigenvalues -- 0.94856 0.95962 0.96885 0.97370 0.97764 Alpha virt. eigenvalues -- 0.98388 0.98685 0.99680 1.00672 1.01159 Alpha virt. eigenvalues -- 1.01718 1.01862 1.02512 1.03755 1.03830 Alpha virt. eigenvalues -- 1.04420 1.06067 1.06650 1.07265 1.07604 Alpha virt. eigenvalues -- 1.07875 1.08944 1.09943 1.10046 1.10692 Alpha virt. eigenvalues -- 1.11598 1.12829 1.13274 1.14006 1.14586 Alpha virt. eigenvalues -- 1.15163 1.15633 1.16844 1.18237 1.18642 Alpha virt. eigenvalues -- 1.19016 1.19478 1.19998 1.20658 1.21852 Alpha virt. eigenvalues -- 1.22081 1.22821 1.24017 1.24367 1.25469 Alpha virt. eigenvalues -- 1.25937 1.27330 1.27490 1.28483 1.29082 Alpha virt. eigenvalues -- 1.30115 1.30762 1.31339 1.32510 1.33141 Alpha virt. eigenvalues -- 1.33678 1.34873 1.35935 1.36561 1.38111 Alpha virt. eigenvalues -- 1.38352 1.38853 1.39669 1.40140 1.41705 Alpha virt. eigenvalues -- 1.42762 1.42997 1.43495 1.44993 1.45454 Alpha virt. eigenvalues -- 1.46177 1.47509 1.48629 1.49768 1.50568 Alpha virt. eigenvalues -- 1.51220 1.51564 1.52413 1.53126 1.54301 Alpha virt. eigenvalues -- 1.55146 1.55722 1.56267 1.57312 1.58034 Alpha virt. eigenvalues -- 1.58883 1.59244 1.60011 1.60270 1.61486 Alpha virt. eigenvalues -- 1.61821 1.62253 1.63109 1.63304 1.63484 Alpha virt. eigenvalues -- 1.64742 1.65286 1.66780 1.68141 1.68652 Alpha virt. eigenvalues -- 1.68960 1.70434 1.70675 1.71651 1.71956 Alpha virt. eigenvalues -- 1.72934 1.73402 1.74069 1.75053 1.76035 Alpha virt. eigenvalues -- 1.76795 1.77002 1.78103 1.79268 1.80725 Alpha virt. eigenvalues -- 1.81252 1.82206 1.83275 1.84161 1.84911 Alpha virt. eigenvalues -- 1.86401 1.87141 1.87744 1.88743 1.89403 Alpha virt. eigenvalues -- 1.90952 1.91368 1.91732 1.92822 1.93348 Alpha virt. eigenvalues -- 1.95108 1.95335 1.96411 1.99313 1.99388 Alpha virt. eigenvalues -- 2.00826 2.01975 2.02430 2.02876 2.04573 Alpha virt. eigenvalues -- 2.05944 2.06824 2.08511 2.08922 2.09646 Alpha virt. eigenvalues -- 2.11121 2.11885 2.12717 2.13193 2.13879 Alpha virt. eigenvalues -- 2.14978 2.15849 2.17051 2.17530 2.18722 Alpha virt. eigenvalues -- 2.19704 2.20182 2.21870 2.22320 2.23290 Alpha virt. eigenvalues -- 2.24398 2.25897 2.26933 2.28057 2.28761 Alpha virt. eigenvalues -- 2.30031 2.32078 2.32552 2.33153 2.35599 Alpha virt. eigenvalues -- 2.36026 2.36645 2.38370 2.38650 2.41712 Alpha virt. eigenvalues -- 2.42230 2.44636 2.45355 2.45909 2.48368 Alpha virt. eigenvalues -- 2.49037 2.51458 2.51838 2.54674 2.55309 Alpha virt. eigenvalues -- 2.58553 2.59177 2.60875 2.64625 2.65853 Alpha virt. eigenvalues -- 2.67539 2.69641 2.70950 2.71206 2.72818 Alpha virt. eigenvalues -- 2.74088 2.76163 2.77468 2.78423 2.80337 Alpha virt. eigenvalues -- 2.83448 2.84759 2.85942 2.87842 2.90639 Alpha virt. eigenvalues -- 2.92671 2.93795 2.94749 2.96968 3.00256 Alpha virt. eigenvalues -- 3.02135 3.02594 3.06258 3.07933 3.09828 Alpha virt. eigenvalues -- 3.10871 3.12588 3.15837 3.17381 3.18431 Alpha virt. eigenvalues -- 3.20703 3.21905 3.24132 3.25670 3.26352 Alpha virt. eigenvalues -- 3.28485 3.31166 3.32272 3.32970 3.36219 Alpha virt. eigenvalues -- 3.37108 3.38082 3.39332 3.40821 3.43014 Alpha virt. eigenvalues -- 3.44625 3.45336 3.46639 3.47411 3.48478 Alpha virt. eigenvalues -- 3.48831 3.49801 3.52478 3.52870 3.54527 Alpha virt. eigenvalues -- 3.55875 3.57640 3.58799 3.59534 3.60066 Alpha virt. eigenvalues -- 3.61617 3.64453 3.64622 3.66079 3.66613 Alpha virt. eigenvalues -- 3.67590 3.69906 3.70650 3.71776 3.73583 Alpha virt. eigenvalues -- 3.73923 3.74133 3.75648 3.76878 3.77902 Alpha virt. eigenvalues -- 3.80506 3.81092 3.83315 3.84420 3.86056 Alpha virt. eigenvalues -- 3.86920 3.88470 3.89960 3.91059 3.93252 Alpha virt. eigenvalues -- 3.94333 3.95849 3.96775 3.98784 3.99660 Alpha virt. eigenvalues -- 4.00542 4.01726 4.02540 4.03009 4.05929 Alpha virt. eigenvalues -- 4.06031 4.07045 4.08801 4.09379 4.11145 Alpha virt. eigenvalues -- 4.13062 4.14004 4.15301 4.15971 4.16662 Alpha virt. eigenvalues -- 4.19489 4.20885 4.23864 4.26972 4.27829 Alpha virt. eigenvalues -- 4.28793 4.31441 4.32549 4.33655 4.34510 Alpha virt. eigenvalues -- 4.36225 4.36824 4.38740 4.39755 4.41919 Alpha virt. eigenvalues -- 4.42784 4.44170 4.46069 4.47320 4.48305 Alpha virt. eigenvalues -- 4.50142 4.52047 4.53185 4.54343 4.55567 Alpha virt. eigenvalues -- 4.57202 4.57988 4.59160 4.60114 4.61885 Alpha virt. eigenvalues -- 4.62404 4.63823 4.64630 4.67625 4.68463 Alpha virt. eigenvalues -- 4.70504 4.72123 4.72568 4.76713 4.78285 Alpha virt. eigenvalues -- 4.79409 4.80875 4.83793 4.86330 4.86993 Alpha virt. eigenvalues -- 4.88556 4.89408 4.92085 4.94494 4.96682 Alpha virt. eigenvalues -- 4.97818 4.99581 5.00927 5.02268 5.02819 Alpha virt. eigenvalues -- 5.05824 5.06310 5.08280 5.08966 5.09665 Alpha virt. eigenvalues -- 5.12615 5.15648 5.15972 5.16631 5.17806 Alpha virt. eigenvalues -- 5.18887 5.19714 5.22040 5.22814 5.23507 Alpha virt. eigenvalues -- 5.27183 5.30558 5.31222 5.33624 5.34018 Alpha virt. eigenvalues -- 5.38136 5.40148 5.43120 5.44101 5.45459 Alpha virt. eigenvalues -- 5.48788 5.50559 5.53974 5.54672 5.56627 Alpha virt. eigenvalues -- 5.58137 5.60091 5.61428 5.65795 5.72108 Alpha virt. eigenvalues -- 5.74127 5.75571 5.82893 5.83582 5.86109 Alpha virt. eigenvalues -- 5.90031 5.90709 5.92687 5.94547 5.96471 Alpha virt. eigenvalues -- 5.99580 6.00371 6.02535 6.06223 6.08324 Alpha virt. eigenvalues -- 6.15062 6.18700 6.26277 6.28524 6.29108 Alpha virt. eigenvalues -- 6.31152 6.33654 6.34607 6.39356 6.41680 Alpha virt. eigenvalues -- 6.44568 6.47835 6.49104 6.51048 6.53821 Alpha virt. eigenvalues -- 6.56503 6.57116 6.60638 6.63198 6.66252 Alpha virt. eigenvalues -- 6.67183 6.69003 6.70789 6.71927 6.75489 Alpha virt. eigenvalues -- 6.80080 6.80166 6.82199 6.82675 6.87469 Alpha virt. eigenvalues -- 6.90540 6.94083 6.96444 6.97162 6.98545 Alpha virt. eigenvalues -- 7.01686 7.04915 7.09595 7.12885 7.13916 Alpha virt. eigenvalues -- 7.15352 7.20034 7.21529 7.26073 7.30828 Alpha virt. eigenvalues -- 7.37851 7.44021 7.51258 7.54275 7.68645 Alpha virt. eigenvalues -- 7.80789 7.82891 7.93566 8.11263 8.27173 Alpha virt. eigenvalues -- 8.33718 13.42558 14.74112 15.21864 15.53597 Alpha virt. eigenvalues -- 17.13305 17.33396 17.51942 17.95364 19.03002 Beta occ. eigenvalues -- -19.36497 -19.32786 -19.32299 -19.30977 -10.36089 Beta occ. eigenvalues -- -10.35941 -10.29342 -10.28859 -10.28014 -1.26463 Beta occ. eigenvalues -- -1.23106 -1.03497 -0.95846 -0.87263 -0.85790 Beta occ. eigenvalues -- -0.78301 -0.71266 -0.68533 -0.62957 -0.61110 Beta occ. eigenvalues -- -0.57462 -0.56671 -0.55960 -0.54421 -0.52504 Beta occ. eigenvalues -- -0.49452 -0.49092 -0.48200 -0.47153 -0.45085 Beta occ. eigenvalues -- -0.44406 -0.43182 -0.42479 -0.40458 -0.36536 Beta occ. eigenvalues -- -0.35130 Beta virt. eigenvalues -- -0.03884 0.02592 0.03523 0.03877 0.04337 Beta virt. eigenvalues -- 0.05470 0.05530 0.05806 0.06330 0.07109 Beta virt. eigenvalues -- 0.07707 0.07987 0.08124 0.10244 0.10614 Beta virt. eigenvalues -- 0.11197 0.11479 0.11966 0.12487 0.13161 Beta virt. eigenvalues -- 0.13241 0.13816 0.13991 0.14678 0.14909 Beta virt. eigenvalues -- 0.15181 0.15713 0.16042 0.16824 0.17298 Beta virt. eigenvalues -- 0.17968 0.18334 0.18874 0.19594 0.20221 Beta virt. eigenvalues -- 0.20360 0.21117 0.21634 0.21707 0.22772 Beta virt. eigenvalues -- 0.23266 0.24016 0.24556 0.24758 0.25093 Beta virt. eigenvalues -- 0.25203 0.25829 0.26360 0.27055 0.27568 Beta virt. eigenvalues -- 0.28154 0.28440 0.28916 0.29152 0.29755 Beta virt. eigenvalues -- 0.30606 0.30890 0.31420 0.31696 0.32454 Beta virt. eigenvalues -- 0.33188 0.33912 0.34211 0.34673 0.35327 Beta virt. eigenvalues -- 0.35581 0.35762 0.36556 0.37559 0.37940 Beta virt. eigenvalues -- 0.38127 0.38177 0.38742 0.39024 0.39256 Beta virt. eigenvalues -- 0.39404 0.39950 0.40667 0.41582 0.42169 Beta virt. eigenvalues -- 0.42511 0.42959 0.43414 0.43859 0.44351 Beta virt. eigenvalues -- 0.44556 0.44968 0.45304 0.46168 0.46631 Beta virt. eigenvalues -- 0.47084 0.47685 0.48096 0.48508 0.49443 Beta virt. eigenvalues -- 0.49580 0.50037 0.50540 0.51950 0.52534 Beta virt. eigenvalues -- 0.53139 0.53341 0.53502 0.54278 0.54913 Beta virt. eigenvalues -- 0.55095 0.55585 0.56586 0.57348 0.57598 Beta virt. eigenvalues -- 0.58086 0.59101 0.59278 0.60077 0.60125 Beta virt. eigenvalues -- 0.60815 0.61976 0.62146 0.62435 0.64054 Beta virt. eigenvalues -- 0.65787 0.66309 0.67610 0.67917 0.68476 Beta virt. eigenvalues -- 0.69787 0.70441 0.71520 0.71948 0.72988 Beta virt. eigenvalues -- 0.73412 0.73845 0.75028 0.75400 0.76158 Beta virt. eigenvalues -- 0.76780 0.77316 0.77725 0.78322 0.78582 Beta virt. eigenvalues -- 0.78963 0.79564 0.80570 0.81012 0.81746 Beta virt. eigenvalues -- 0.82023 0.82850 0.83327 0.84317 0.84844 Beta virt. eigenvalues -- 0.85630 0.86546 0.87356 0.87762 0.88204 Beta virt. eigenvalues -- 0.88657 0.88977 0.89863 0.90074 0.90318 Beta virt. eigenvalues -- 0.91278 0.91663 0.93024 0.93642 0.94171 Beta virt. eigenvalues -- 0.94639 0.94914 0.96025 0.96918 0.97425 Beta virt. eigenvalues -- 0.97873 0.98462 0.98800 0.99696 1.00745 Beta virt. eigenvalues -- 1.01254 1.01855 1.01966 1.02764 1.03828 Beta virt. eigenvalues -- 1.03866 1.04435 1.06129 1.06713 1.07284 Beta virt. eigenvalues -- 1.07650 1.07957 1.08993 1.09966 1.10100 Beta virt. eigenvalues -- 1.10723 1.11609 1.12853 1.13365 1.14072 Beta virt. eigenvalues -- 1.14627 1.15179 1.15707 1.16895 1.18275 Beta virt. eigenvalues -- 1.18654 1.19027 1.19484 1.20041 1.20698 Beta virt. eigenvalues -- 1.21885 1.22154 1.22910 1.24077 1.24452 Beta virt. eigenvalues -- 1.25494 1.25964 1.27382 1.27525 1.28545 Beta virt. eigenvalues -- 1.29177 1.30147 1.30815 1.31347 1.32598 Beta virt. eigenvalues -- 1.33223 1.33731 1.34942 1.35994 1.36657 Beta virt. eigenvalues -- 1.38199 1.38398 1.38908 1.39779 1.40212 Beta virt. eigenvalues -- 1.41831 1.42788 1.43083 1.43599 1.45037 Beta virt. eigenvalues -- 1.45504 1.46259 1.47643 1.48757 1.49842 Beta virt. eigenvalues -- 1.50627 1.51310 1.51798 1.52556 1.53186 Beta virt. eigenvalues -- 1.54341 1.55450 1.55868 1.56333 1.57373 Beta virt. eigenvalues -- 1.58144 1.58959 1.59315 1.60071 1.60289 Beta virt. eigenvalues -- 1.61527 1.61848 1.62328 1.63164 1.63334 Beta virt. eigenvalues -- 1.63590 1.64791 1.65334 1.66828 1.68172 Beta virt. eigenvalues -- 1.68762 1.69063 1.70605 1.70762 1.71721 Beta virt. eigenvalues -- 1.72086 1.72998 1.73436 1.74125 1.75092 Beta virt. eigenvalues -- 1.76079 1.76836 1.77161 1.78206 1.79334 Beta virt. eigenvalues -- 1.80803 1.81388 1.82260 1.83329 1.84227 Beta virt. eigenvalues -- 1.84954 1.86466 1.87188 1.87838 1.88794 Beta virt. eigenvalues -- 1.89461 1.90990 1.91524 1.91790 1.92943 Beta virt. eigenvalues -- 1.93452 1.95230 1.95526 1.96719 1.99453 Beta virt. eigenvalues -- 1.99568 2.00969 2.02093 2.02777 2.03041 Beta virt. eigenvalues -- 2.04824 2.06143 2.06984 2.08614 2.09101 Beta virt. eigenvalues -- 2.09905 2.11252 2.12415 2.12914 2.13471 Beta virt. eigenvalues -- 2.14154 2.15106 2.16059 2.17313 2.17645 Beta virt. eigenvalues -- 2.18981 2.20103 2.20833 2.22083 2.22621 Beta virt. eigenvalues -- 2.23851 2.24831 2.26163 2.27137 2.28196 Beta virt. eigenvalues -- 2.29243 2.30086 2.32450 2.32876 2.33480 Beta virt. eigenvalues -- 2.36099 2.36472 2.37249 2.38670 2.39244 Beta virt. eigenvalues -- 2.41821 2.42445 2.44912 2.45553 2.45985 Beta virt. eigenvalues -- 2.48621 2.49297 2.51610 2.52205 2.55030 Beta virt. eigenvalues -- 2.55473 2.58780 2.59339 2.61038 2.64965 Beta virt. eigenvalues -- 2.66013 2.67827 2.70085 2.71312 2.71610 Beta virt. eigenvalues -- 2.73171 2.74536 2.76391 2.77741 2.78520 Beta virt. eigenvalues -- 2.80441 2.83554 2.84851 2.86135 2.87963 Beta virt. eigenvalues -- 2.90864 2.92988 2.93973 2.94951 2.97194 Beta virt. eigenvalues -- 3.00801 3.02565 3.02810 3.06433 3.08173 Beta virt. eigenvalues -- 3.10004 3.11058 3.12711 3.15932 3.17460 Beta virt. eigenvalues -- 3.18710 3.20957 3.21995 3.24272 3.25832 Beta virt. eigenvalues -- 3.27057 3.28524 3.31321 3.32508 3.33342 Beta virt. eigenvalues -- 3.36404 3.37356 3.38191 3.39589 3.40927 Beta virt. eigenvalues -- 3.43090 3.44831 3.45373 3.46697 3.47594 Beta virt. eigenvalues -- 3.48591 3.48931 3.49852 3.52541 3.52988 Beta virt. eigenvalues -- 3.54609 3.55945 3.57727 3.58820 3.59565 Beta virt. eigenvalues -- 3.60175 3.61685 3.64523 3.64766 3.66177 Beta virt. eigenvalues -- 3.66722 3.67675 3.69948 3.70759 3.71876 Beta virt. eigenvalues -- 3.73623 3.73960 3.74163 3.75721 3.76933 Beta virt. eigenvalues -- 3.77958 3.80550 3.81131 3.83437 3.84484 Beta virt. eigenvalues -- 3.86087 3.86968 3.88552 3.90012 3.91123 Beta virt. eigenvalues -- 3.93289 3.94388 3.95889 3.96863 3.98824 Beta virt. eigenvalues -- 3.99721 4.00580 4.01833 4.02576 4.03037 Beta virt. eigenvalues -- 4.05967 4.06073 4.07094 4.08826 4.09418 Beta virt. eigenvalues -- 4.11234 4.13149 4.14073 4.15378 4.16000 Beta virt. eigenvalues -- 4.16773 4.19595 4.20931 4.23963 4.27112 Beta virt. eigenvalues -- 4.27929 4.28883 4.31504 4.32652 4.33760 Beta virt. eigenvalues -- 4.34639 4.36458 4.36899 4.39054 4.39754 Beta virt. eigenvalues -- 4.42524 4.42838 4.44223 4.46192 4.47351 Beta virt. eigenvalues -- 4.48801 4.50578 4.52341 4.53217 4.54804 Beta virt. eigenvalues -- 4.55658 4.57255 4.58139 4.60134 4.60266 Beta virt. eigenvalues -- 4.61973 4.62586 4.63945 4.64728 4.67780 Beta virt. eigenvalues -- 4.69155 4.70697 4.72481 4.73790 4.77373 Beta virt. eigenvalues -- 4.78658 4.79708 4.81702 4.83888 4.86348 Beta virt. eigenvalues -- 4.87184 4.88641 4.89766 4.92201 4.94551 Beta virt. eigenvalues -- 4.96788 4.97866 4.99616 5.00990 5.02293 Beta virt. eigenvalues -- 5.02890 5.05878 5.06334 5.08336 5.09036 Beta virt. eigenvalues -- 5.09762 5.12650 5.15693 5.16026 5.16727 Beta virt. eigenvalues -- 5.17840 5.18948 5.19741 5.22127 5.22842 Beta virt. eigenvalues -- 5.23545 5.27259 5.30629 5.31359 5.33756 Beta virt. eigenvalues -- 5.34087 5.38172 5.40183 5.43214 5.44195 Beta virt. eigenvalues -- 5.45541 5.48827 5.50600 5.54008 5.54727 Beta virt. eigenvalues -- 5.56874 5.58164 5.60149 5.61503 5.65899 Beta virt. eigenvalues -- 5.72292 5.74170 5.75733 5.83459 5.83672 Beta virt. eigenvalues -- 5.86432 5.90094 5.90837 5.93246 5.94710 Beta virt. eigenvalues -- 5.96658 6.00812 6.01034 6.03139 6.07553 Beta virt. eigenvalues -- 6.08366 6.15466 6.19003 6.26945 6.29124 Beta virt. eigenvalues -- 6.31817 6.33689 6.34066 6.36984 6.39793 Beta virt. eigenvalues -- 6.41838 6.45115 6.48392 6.50300 6.52153 Beta virt. eigenvalues -- 6.55249 6.57075 6.58050 6.60772 6.64051 Beta virt. eigenvalues -- 6.67629 6.68036 6.70240 6.71505 6.72989 Beta virt. eigenvalues -- 6.75969 6.80276 6.82773 6.86111 6.86656 Beta virt. eigenvalues -- 6.87976 6.91842 6.94407 6.96558 6.98638 Beta virt. eigenvalues -- 7.00865 7.03445 7.05502 7.09923 7.13843 Beta virt. eigenvalues -- 7.16598 7.17450 7.20969 7.21920 7.28468 Beta virt. eigenvalues -- 7.31640 7.38979 7.46296 7.51980 7.54582 Beta virt. eigenvalues -- 7.68686 7.81742 7.83097 7.94826 8.11285 Beta virt. eigenvalues -- 8.27803 8.34109 13.45388 14.74402 15.22199 Beta virt. eigenvalues -- 15.54325 17.13315 17.33430 17.51925 17.95380 Beta virt. eigenvalues -- 19.03026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.375982 0.385933 -0.021051 -0.001751 -0.011828 0.000066 2 C 0.385933 6.391459 0.393425 0.419016 -0.252834 -0.215443 3 H -0.021051 0.393425 0.432447 -0.010349 -0.023990 0.005789 4 H -0.001751 0.419016 -0.010349 0.373771 -0.015223 -0.025168 5 C -0.011828 -0.252834 -0.023990 -0.015223 6.087560 0.253877 6 H 0.000066 -0.215443 0.005789 -0.025168 0.253877 0.805623 7 C -0.016009 0.073308 -0.040398 -0.000054 -0.258500 -0.180825 8 H 0.010444 -0.048978 -0.034358 -0.001356 -0.061055 -0.018050 9 C -0.007668 -0.000822 0.014206 -0.000754 0.094927 0.007050 10 H 0.000854 0.006375 -0.000092 -0.000290 -0.020379 -0.056759 11 H -0.000304 0.005905 0.001970 -0.000315 -0.031289 0.008300 12 C 0.000161 -0.003057 0.001169 0.000097 0.005107 0.004202 13 H -0.000452 -0.000039 0.000572 0.000112 0.005844 0.000929 14 H 0.000285 0.000154 -0.000175 0.000043 0.002079 0.001005 15 H 0.000152 0.000717 0.000078 -0.000018 -0.002143 -0.001241 16 O 0.002703 0.047872 -0.003962 0.003351 -0.324902 0.000982 17 O -0.002576 -0.023027 0.024952 -0.001640 -0.068063 0.015448 18 H 0.000765 0.007530 0.001542 0.000840 -0.003017 -0.000677 19 O 0.005374 -0.019118 -0.003139 0.001170 0.023676 0.033833 20 O 0.015676 -0.004406 -0.000630 0.000910 0.048321 0.002552 7 8 9 10 11 12 1 H -0.016009 0.010444 -0.007668 0.000854 -0.000304 0.000161 2 C 0.073308 -0.048978 -0.000822 0.006375 0.005905 -0.003057 3 H -0.040398 -0.034358 0.014206 -0.000092 0.001970 0.001169 4 H -0.000054 -0.001356 -0.000754 -0.000290 -0.000315 0.000097 5 C -0.258500 -0.061055 0.094927 -0.020379 -0.031289 0.005107 6 H -0.180825 -0.018050 0.007050 -0.056759 0.008300 0.004202 7 C 6.508329 0.184701 -0.392477 -0.019176 -0.052037 0.017892 8 H 0.184701 0.697436 -0.145503 0.013867 -0.011840 -0.012498 9 C -0.392477 -0.145503 6.146915 0.420265 0.389551 -0.008044 10 H -0.019176 0.013867 0.420265 0.535430 -0.035407 -0.061976 11 H -0.052037 -0.011840 0.389551 -0.035407 0.443262 -0.037709 12 C 0.017892 -0.012498 -0.008044 -0.061976 -0.037709 5.961310 13 H 0.001531 -0.009755 0.016409 -0.005715 -0.010008 0.391701 14 H -0.043649 -0.009682 0.028750 -0.006878 0.008443 0.367063 15 H -0.001357 0.001951 -0.032727 0.008332 0.000679 0.408423 16 O 0.050346 0.014240 0.014864 0.016078 -0.019438 0.001359 17 O -0.069924 -0.006580 0.013245 -0.002879 0.005334 -0.002839 18 H 0.010328 -0.000856 -0.001751 -0.000073 0.000188 0.000165 19 O -0.319849 0.081351 0.011649 -0.003669 0.002263 -0.004967 20 O -0.174378 -0.018306 0.009234 0.023892 0.007805 -0.002439 13 14 15 16 17 18 1 H -0.000452 0.000285 0.000152 0.002703 -0.002576 0.000765 2 C -0.000039 0.000154 0.000717 0.047872 -0.023027 0.007530 3 H 0.000572 -0.000175 0.000078 -0.003962 0.024952 0.001542 4 H 0.000112 0.000043 -0.000018 0.003351 -0.001640 0.000840 5 C 0.005844 0.002079 -0.002143 -0.324902 -0.068063 -0.003017 6 H 0.000929 0.001005 -0.001241 0.000982 0.015448 -0.000677 7 C 0.001531 -0.043649 -0.001357 0.050346 -0.069924 0.010328 8 H -0.009755 -0.009682 0.001951 0.014240 -0.006580 -0.000856 9 C 0.016409 0.028750 -0.032727 0.014864 0.013245 -0.001751 10 H -0.005715 -0.006878 0.008332 0.016078 -0.002879 -0.000073 11 H -0.010008 0.008443 0.000679 -0.019438 0.005334 0.000188 12 C 0.391701 0.367063 0.408423 0.001359 -0.002839 0.000165 13 H 0.358249 0.003933 -0.005963 -0.001199 0.001696 -0.000273 14 H 0.003933 0.351353 -0.002509 -0.000559 0.000289 0.000026 15 H -0.005963 -0.002509 0.348598 0.000755 -0.000111 0.000029 16 O -0.001199 -0.000559 0.000755 8.829682 -0.130699 0.017060 17 O 0.001696 0.000289 -0.000111 -0.130699 8.380863 0.159880 18 H -0.000273 0.000026 0.000029 0.017060 0.159880 0.656441 19 O -0.005625 0.008708 0.001092 0.001817 0.006215 -0.000980 20 O -0.001594 0.015120 0.000747 0.002177 -0.000715 0.000119 19 20 1 H 0.005374 0.015676 2 C -0.019118 -0.004406 3 H -0.003139 -0.000630 4 H 0.001170 0.000910 5 C 0.023676 0.048321 6 H 0.033833 0.002552 7 C -0.319849 -0.174378 8 H 0.081351 -0.018306 9 C 0.011649 0.009234 10 H -0.003669 0.023892 11 H 0.002263 0.007805 12 C -0.004967 -0.002439 13 H -0.005625 -0.001594 14 H 0.008708 0.015120 15 H 0.001092 0.000747 16 O 0.001817 0.002177 17 O 0.006215 -0.000715 18 H -0.000980 0.000119 19 O 8.714891 -0.257309 20 O -0.257309 8.734170 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003355 -0.002853 -0.003399 0.001019 0.001536 -0.001556 2 C -0.002853 0.006391 0.003622 -0.000978 -0.004550 0.005261 3 H -0.003399 0.003622 0.007344 -0.001576 -0.006412 0.002410 4 H 0.001019 -0.000978 -0.001576 0.000678 0.002485 -0.001541 5 C 0.001536 -0.004550 -0.006412 0.002485 0.058621 -0.029875 6 H -0.001556 0.005261 0.002410 -0.001541 -0.029875 0.007015 7 C 0.002491 -0.003039 -0.001260 -0.000409 0.008032 0.008880 8 H 0.000323 -0.000580 0.000005 -0.000134 -0.000145 0.000254 9 C 0.000962 -0.000513 -0.000454 0.000202 -0.004603 0.005425 10 H 0.000173 -0.001679 -0.000266 0.000124 0.016096 -0.001440 11 H 0.000047 0.002955 0.000406 -0.000143 -0.014115 0.005414 12 C -0.000074 -0.000440 0.000063 -0.000035 0.000291 0.000045 13 H -0.000053 -0.000140 -0.000007 0.000021 0.000123 -0.000232 14 H 0.000063 -0.000011 -0.000028 -0.000006 0.000615 0.000228 15 H -0.000002 0.000020 0.000026 -0.000015 -0.000069 0.000228 16 O 0.000966 -0.004699 -0.002427 0.000573 0.003551 -0.002735 17 O 0.000191 0.000315 -0.000008 -0.000097 -0.001330 -0.000096 18 H 0.000023 -0.000256 -0.000061 -0.000003 -0.000233 0.000049 19 O -0.007607 0.006244 0.004132 -0.001357 -0.028480 0.001158 20 O 0.003455 -0.000573 -0.001510 0.000964 0.002401 -0.000916 7 8 9 10 11 12 1 H 0.002491 0.000323 0.000962 0.000173 0.000047 -0.000074 2 C -0.003039 -0.000580 -0.000513 -0.001679 0.002955 -0.000440 3 H -0.001260 0.000005 -0.000454 -0.000266 0.000406 0.000063 4 H -0.000409 -0.000134 0.000202 0.000124 -0.000143 -0.000035 5 C 0.008032 -0.000145 -0.004603 0.016096 -0.014115 0.000291 6 H 0.008880 0.000254 0.005425 -0.001440 0.005414 0.000045 7 C -0.070274 -0.011775 0.015278 0.009479 -0.003641 0.000514 8 H -0.011775 0.004338 -0.000807 0.001085 -0.003479 0.002622 9 C 0.015278 -0.000807 0.032967 -0.011148 -0.005794 -0.006489 10 H 0.009479 0.001085 -0.011148 0.000567 -0.019208 0.007303 11 H -0.003641 -0.003479 -0.005794 -0.019208 0.065538 -0.020697 12 C 0.000514 0.002622 -0.006489 0.007303 -0.020697 0.014973 13 H -0.001482 0.000420 -0.002327 0.003246 -0.008428 0.004927 14 H 0.001277 -0.000711 0.003861 -0.003300 0.005687 -0.006228 15 H 0.000433 -0.000013 0.000801 -0.002074 0.000640 0.000700 16 O -0.000282 0.000644 0.001473 0.002322 -0.005762 0.000607 17 O 0.000562 0.000237 -0.000475 -0.000081 -0.000003 0.000158 18 H 0.000116 -0.000058 0.000190 0.000016 -0.000191 0.000012 19 O 0.051726 0.009836 -0.025726 0.000375 -0.005490 0.004551 20 O -0.010579 -0.000175 0.002275 -0.005788 0.004863 -0.002198 13 14 15 16 17 18 1 H -0.000053 0.000063 -0.000002 0.000966 0.000191 0.000023 2 C -0.000140 -0.000011 0.000020 -0.004699 0.000315 -0.000256 3 H -0.000007 -0.000028 0.000026 -0.002427 -0.000008 -0.000061 4 H 0.000021 -0.000006 -0.000015 0.000573 -0.000097 -0.000003 5 C 0.000123 0.000615 -0.000069 0.003551 -0.001330 -0.000233 6 H -0.000232 0.000228 0.000228 -0.002735 -0.000096 0.000049 7 C -0.001482 0.001277 0.000433 -0.000282 0.000562 0.000116 8 H 0.000420 -0.000711 -0.000013 0.000644 0.000237 -0.000058 9 C -0.002327 0.003861 0.000801 0.001473 -0.000475 0.000190 10 H 0.003246 -0.003300 -0.002074 0.002322 -0.000081 0.000016 11 H -0.008428 0.005687 0.000640 -0.005762 -0.000003 -0.000191 12 C 0.004927 -0.006228 0.000700 0.000607 0.000158 0.000012 13 H 0.006660 -0.004415 -0.000090 0.000250 0.000009 0.000005 14 H -0.004415 0.006486 0.000443 -0.000106 -0.000006 -0.000004 15 H -0.000090 0.000443 -0.000925 -0.000087 0.000023 -0.000002 16 O 0.000250 -0.000106 -0.000087 0.006267 0.000055 0.000208 17 O 0.000009 -0.000006 0.000023 0.000055 0.000798 0.000316 18 H 0.000005 -0.000004 -0.000002 0.000208 0.000316 -0.000153 19 O 0.003964 -0.007927 -0.001094 -0.001251 -0.000056 0.000000 20 O -0.001542 0.004347 0.000443 0.000972 0.000080 0.000004 19 20 1 H -0.007607 0.003455 2 C 0.006244 -0.000573 3 H 0.004132 -0.001510 4 H -0.001357 0.000964 5 C -0.028480 0.002401 6 H 0.001158 -0.000916 7 C 0.051726 -0.010579 8 H 0.009836 -0.000175 9 C -0.025726 0.002275 10 H 0.000375 -0.005788 11 H -0.005490 0.004863 12 C 0.004551 -0.002198 13 H 0.003964 -0.001542 14 H -0.007927 0.004347 15 H -0.001094 0.000443 16 O -0.001251 0.000972 17 O -0.000056 0.000080 18 H 0.000000 0.000004 19 O 0.442949 -0.160373 20 O -0.160373 0.872723 Mulliken charges and spin densities: 1 2 1 H 0.263244 -0.000939 2 C -1.163968 0.004495 3 H 0.261995 0.000600 4 H 0.257608 -0.000231 5 C 0.551832 0.003941 6 H 0.358509 -0.002022 7 C 0.722198 -0.003953 8 H 0.374826 0.001887 9 C -0.577319 0.005098 10 H 0.188198 -0.004199 11 H 0.324646 -0.001399 12 C -1.025118 0.000606 13 H 0.259648 0.000909 14 H 0.276199 0.000263 15 H 0.274515 -0.000611 16 O -0.522529 0.000539 17 O -0.298869 0.000592 18 H 0.152715 -0.000025 19 O -0.277382 0.285574 20 O -0.400948 0.708875 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.381121 0.003926 5 C 0.910340 0.001919 7 C 1.097024 -0.002066 9 C -0.064475 -0.000500 12 C -0.214756 0.001166 16 O -0.522529 0.000539 17 O -0.146154 0.000567 19 O -0.277382 0.285574 20 O -0.400948 0.708875 Electronic spatial extent (au): = 1369.7982 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1572 Y= -1.0044 Z= -0.6018 Tot= 2.4544 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.6577 YY= -58.2655 ZZ= -55.1126 XY= 4.3136 XZ= -1.6098 YZ= 0.6142 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6875 YY= -3.9202 ZZ= -0.7673 XY= 4.3136 XZ= -1.6098 YZ= 0.6142 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 39.3718 YYY= -1.8959 ZZZ= 0.3749 XYY= 10.4110 XXY= -13.9976 XXZ= -4.1111 XZZ= 1.2190 YZZ= 1.0288 YYZ= 0.0799 XYZ= 3.7186 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -850.0741 YYYY= -593.1500 ZZZZ= -162.4789 XXXY= -68.5969 XXXZ= -17.6034 YYYX= -16.6383 YYYZ= -2.8823 ZZZX= -3.2868 ZZZY= 6.5038 XXYY= -252.3001 XXZZ= -193.5708 YYZZ= -125.7425 XXYZ= 4.7992 YYXZ= -1.0691 ZZXY= -6.9921 N-N= 5.038540772009D+02 E-N=-2.174531036624D+03 KE= 4.946816876880D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00005 0.21371 0.07626 0.07128 2 C(13) -0.00056 -0.62437 -0.22279 -0.20827 3 H(1) 0.00000 0.01129 0.00403 0.00377 4 H(1) -0.00002 -0.10728 -0.03828 -0.03579 5 C(13) 0.00373 4.19085 1.49540 1.39792 6 H(1) -0.00003 -0.11914 -0.04251 -0.03974 7 C(13) -0.00963 -10.82436 -3.86240 -3.61062 8 H(1) -0.00038 -1.67823 -0.59883 -0.55980 9 C(13) 0.00274 3.08124 1.09946 1.02779 10 H(1) -0.00009 -0.39324 -0.14032 -0.13117 11 H(1) -0.00039 -1.72909 -0.61698 -0.57676 12 C(13) -0.00053 -0.59594 -0.21264 -0.19878 13 H(1) 0.00002 0.06888 0.02458 0.02297 14 H(1) 0.00001 0.06317 0.02254 0.02107 15 H(1) 0.00002 0.07759 0.02769 0.02588 16 O(17) 0.00009 -0.05252 -0.01874 -0.01752 17 O(17) -0.00043 0.26046 0.09294 0.08688 18 H(1) -0.00003 -0.11190 -0.03993 -0.03733 19 O(17) 0.04040 -24.49236 -8.73948 -8.16977 20 O(17) 0.03809 -23.09073 -8.23935 -7.70224 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.009567 -0.004668 -0.004899 2 Atom 0.007689 -0.004190 -0.003499 3 Atom 0.004215 -0.002633 -0.001582 4 Atom 0.004119 -0.002024 -0.002094 5 Atom 0.009763 -0.008694 -0.001069 6 Atom 0.007081 -0.005093 -0.001988 7 Atom -0.001260 0.008962 -0.007703 8 Atom -0.001331 0.006112 -0.004781 9 Atom -0.009664 0.009400 0.000264 10 Atom -0.008126 0.010070 -0.001943 11 Atom -0.002058 0.004939 -0.002881 12 Atom -0.002696 0.006203 -0.003507 13 Atom -0.002241 0.003901 -0.001660 14 Atom 0.000493 0.004102 -0.004595 15 Atom -0.001087 0.003035 -0.001948 16 Atom 0.011332 -0.005329 -0.006004 17 Atom -0.001506 0.001763 -0.000257 18 Atom 0.001155 -0.000146 -0.001009 19 Atom 0.898131 -0.050130 -0.848001 20 Atom 1.659598 -0.143122 -1.516476 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005266 -0.003665 -0.000479 2 Atom -0.000033 -0.001406 0.000069 3 Atom -0.000946 -0.002766 0.000356 4 Atom 0.000219 -0.000003 -0.000009 5 Atom -0.001103 0.016029 0.006589 6 Atom -0.007088 0.006888 -0.002470 7 Atom -0.010287 -0.000467 0.000008 8 Atom -0.008390 -0.004993 0.007644 9 Atom 0.004272 -0.008729 -0.013692 10 Atom -0.001119 -0.000200 -0.007540 11 Atom -0.002775 0.000073 -0.001718 12 Atom 0.003523 0.000033 0.000920 13 Atom 0.001499 0.000544 0.002287 14 Atom 0.007798 0.001339 0.002504 15 Atom 0.002057 -0.000062 -0.000180 16 Atom -0.001347 0.000711 -0.001213 17 Atom -0.001885 0.000095 0.003913 18 Atom -0.001365 -0.000221 0.000179 19 Atom 1.083838 -0.006502 -0.031663 20 Atom 2.080110 -0.037837 -0.044821 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0068 -3.633 -1.297 -1.212 -0.3646 0.7838 -0.5027 1 H(1) Bbb -0.0053 -2.812 -1.003 -0.938 0.0139 0.5444 0.8387 Bcc 0.0121 6.446 2.300 2.150 0.9311 0.2988 -0.2094 Baa -0.0042 -0.563 -0.201 -0.188 -0.0116 0.9925 -0.1215 2 C(13) Bbb -0.0037 -0.492 -0.175 -0.164 0.1223 0.1220 0.9850 Bcc 0.0079 1.055 0.377 0.352 0.9924 -0.0034 -0.1228 Baa -0.0028 -1.475 -0.526 -0.492 0.2119 0.9549 0.2079 3 H(1) Bbb -0.0027 -1.432 -0.511 -0.478 0.3263 -0.2697 0.9060 Bcc 0.0054 2.908 1.038 0.970 0.9212 -0.1241 -0.3687 Baa -0.0021 -1.118 -0.399 -0.373 -0.0047 0.1444 0.9895 4 H(1) Bbb -0.0020 -1.084 -0.387 -0.361 -0.0353 0.9889 -0.1445 Bcc 0.0041 2.202 0.786 0.734 0.9994 0.0356 -0.0005 Baa -0.0170 -2.283 -0.815 -0.762 -0.4308 -0.5946 0.6788 5 C(13) Bbb -0.0045 -0.610 -0.218 -0.204 -0.4215 0.7977 0.4312 Bcc 0.0216 2.894 1.033 0.965 0.7979 0.1003 0.5943 Baa -0.0085 -4.513 -1.610 -1.505 0.4704 0.8659 -0.1702 6 H(1) Bbb -0.0053 -2.809 -1.002 -0.937 -0.3022 0.3392 0.8908 Bcc 0.0137 7.322 2.613 2.442 0.8291 -0.3676 0.4213 Baa -0.0081 -1.082 -0.386 -0.361 0.5779 0.3488 0.7378 7 C(13) Bbb -0.0073 -0.976 -0.348 -0.326 -0.6232 -0.3951 0.6749 Bcc 0.0153 2.059 0.735 0.687 -0.5269 0.8498 0.0110 Baa -0.0089 -4.728 -1.687 -1.577 0.2291 -0.3377 0.9130 8 H(1) Bbb -0.0068 -3.622 -1.292 -1.208 0.8363 0.5482 -0.0071 Bcc 0.0156 8.350 2.979 2.785 -0.4980 0.7652 0.4080 Baa -0.0154 -2.067 -0.738 -0.690 0.7703 0.2013 0.6051 9 C(13) Bbb -0.0063 -0.840 -0.300 -0.280 -0.5782 0.6208 0.5295 Bcc 0.0217 2.907 1.037 0.970 0.2690 0.7577 -0.5946 Baa -0.0083 -4.442 -1.585 -1.482 0.9711 0.1387 0.1942 10 H(1) Bbb -0.0054 -2.890 -1.031 -0.964 -0.2349 0.4118 0.8805 Bcc 0.0137 7.332 2.616 2.446 -0.0422 0.9007 -0.4324 Baa -0.0036 -1.919 -0.685 -0.640 0.5707 0.3363 0.7492 11 H(1) Bbb -0.0026 -1.392 -0.497 -0.464 0.7585 0.1337 -0.6378 Bcc 0.0062 3.311 1.181 1.104 -0.3147 0.9322 -0.1787 Baa -0.0041 -0.546 -0.195 -0.182 0.8160 -0.3228 0.4795 12 C(13) Bbb -0.0034 -0.460 -0.164 -0.153 -0.4775 0.0912 0.8739 Bcc 0.0075 1.006 0.359 0.336 0.3258 0.9421 0.0797 Baa -0.0026 -1.382 -0.493 -0.461 0.9752 -0.1797 -0.1293 13 H(1) Bbb -0.0025 -1.323 -0.472 -0.441 0.0596 -0.3492 0.9352 Bcc 0.0051 2.704 0.965 0.902 0.2131 0.9197 0.3298 Baa -0.0060 -3.196 -1.140 -1.066 0.6299 -0.6069 0.4847 14 H(1) Bbb -0.0048 -2.571 -0.917 -0.857 -0.4834 0.1822 0.8562 Bcc 0.0108 5.767 2.058 1.924 0.6080 0.7736 0.1786 Baa -0.0020 -1.046 -0.373 -0.349 -0.4115 0.2015 0.8888 15 H(1) Bbb -0.0019 -1.031 -0.368 -0.344 0.8275 -0.3261 0.4570 Bcc 0.0039 2.076 0.741 0.693 0.3820 0.9236 -0.0325 Baa -0.0069 0.501 0.179 0.167 0.0143 0.6116 0.7910 16 O(17) Bbb -0.0045 0.329 0.117 0.110 0.0940 0.7868 -0.6100 Bcc 0.0115 -0.831 -0.296 -0.277 0.9955 -0.0831 0.0463 Baa -0.0040 0.287 0.102 0.096 -0.4817 -0.5967 0.6418 17 O(17) Bbb -0.0011 0.083 0.030 0.028 0.8490 -0.1365 0.5104 Bcc 0.0051 -0.370 -0.132 -0.123 -0.2170 0.7908 0.5724 Baa -0.0011 -0.564 -0.201 -0.188 -0.2332 -0.5116 0.8270 18 H(1) Bbb -0.0010 -0.526 -0.188 -0.175 0.4875 0.6743 0.5547 Bcc 0.0020 1.090 0.389 0.364 0.8414 -0.5324 -0.0922 Baa -0.8538 61.778 22.044 20.607 -0.1213 0.2018 0.9719 19 O(17) Bbb -0.7535 54.519 19.454 18.186 -0.5339 0.8122 -0.2353 Bcc 1.6072 -116.297 -41.498 -38.793 0.8368 0.5474 -0.0093 Baa -1.5302 110.724 39.509 36.933 -0.3293 0.5193 0.7886 20 O(17) Bbb -1.4957 108.231 38.620 36.102 -0.4392 0.6551 -0.6148 Bcc 3.0259 -218.955 -78.128 -73.035 0.8359 0.5488 -0.0124 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001521585 -0.003428517 0.000765081 2 6 -0.000591405 -0.000669171 0.000525015 3 1 -0.001249178 0.000729680 0.003406896 4 1 -0.003571752 -0.001264277 -0.001804386 5 6 0.002221152 -0.005088648 0.001031862 6 1 0.000234302 -0.000772917 -0.003242097 7 6 -0.003098386 0.005366985 0.000337755 8 1 -0.000282848 0.000477255 0.002916413 9 6 0.000618065 0.000658820 -0.000854325 10 1 0.001060018 -0.001020951 -0.003449650 11 1 -0.002129190 0.002933818 -0.000875091 12 6 0.000732814 0.000112099 0.000273411 13 1 -0.000490549 0.001876156 0.003631823 14 1 0.002795505 -0.002555249 0.000873584 15 1 0.002338767 0.003032481 -0.002023630 16 8 -0.000119948 -0.001604533 -0.016329894 17 8 0.006419414 0.008970239 0.014858367 18 1 -0.011764644 0.000439978 -0.000969819 19 8 -0.001605256 0.002701194 0.017841365 20 8 0.006961533 -0.010894443 -0.016912681 ------------------------------------------------------------------- Cartesian Forces: Max 0.017841365 RMS 0.005402173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021228993 RMS 0.003932204 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00323 0.00420 0.00431 0.00433 Eigenvalues --- 0.00651 0.01248 0.03483 0.03669 0.03676 Eigenvalues --- 0.04560 0.04561 0.04817 0.05404 0.05548 Eigenvalues --- 0.05587 0.05727 0.07823 0.07954 0.08469 Eigenvalues --- 0.12288 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17365 0.17655 Eigenvalues --- 0.19813 0.20391 0.21938 0.25000 0.25000 Eigenvalues --- 0.28111 0.29105 0.29783 0.29863 0.33974 Eigenvalues --- 0.33984 0.34040 0.34154 0.34180 0.34210 Eigenvalues --- 0.34224 0.34280 0.34280 0.34343 0.34724 Eigenvalues --- 0.36328 0.40483 0.52617 0.60822 RFO step: Lambda=-3.80284345D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03874095 RMS(Int)= 0.00161070 Iteration 2 RMS(Cart)= 0.00151203 RMS(Int)= 0.00001171 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00001170 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06755 -0.00379 0.00000 -0.01090 -0.01090 2.05665 R2 2.06861 -0.00364 0.00000 -0.01049 -0.01049 2.05812 R3 2.07027 -0.00417 0.00000 -0.01208 -0.01208 2.05819 R4 2.88398 -0.00667 0.00000 -0.02212 -0.02212 2.86186 R5 2.07357 -0.00325 0.00000 -0.00946 -0.00946 2.06412 R6 2.91896 -0.00739 0.00000 -0.02593 -0.02593 2.89303 R7 2.70902 -0.00983 0.00000 -0.02406 -0.02406 2.68496 R8 2.06860 -0.00291 0.00000 -0.00841 -0.00841 2.06019 R9 2.88237 -0.00728 0.00000 -0.02408 -0.02408 2.85829 R10 2.79425 -0.00979 0.00000 -0.02790 -0.02790 2.76635 R11 2.07262 -0.00372 0.00000 -0.01082 -0.01082 2.06181 R12 2.06955 -0.00372 0.00000 -0.01076 -0.01076 2.05879 R13 2.89785 -0.00649 0.00000 -0.02201 -0.02201 2.87584 R14 2.07373 -0.00408 0.00000 -0.01188 -0.01188 2.06186 R15 2.06977 -0.00385 0.00000 -0.01112 -0.01112 2.05865 R16 2.07071 -0.00432 0.00000 -0.01250 -0.01250 2.05821 R17 2.76872 -0.01756 0.00000 -0.04784 -0.04784 2.72088 R18 1.84013 -0.01179 0.00000 -0.02225 -0.02225 1.81788 R19 2.50296 -0.02123 0.00000 -0.03469 -0.03469 2.46827 A1 1.88936 0.00065 0.00000 0.00343 0.00342 1.89279 A2 1.88942 0.00053 0.00000 0.00397 0.00396 1.89339 A3 1.92728 -0.00056 0.00000 -0.00335 -0.00335 1.92393 A4 1.90021 0.00057 0.00000 0.00333 0.00332 1.90353 A5 1.94045 -0.00080 0.00000 -0.00525 -0.00526 1.93520 A6 1.91605 -0.00033 0.00000 -0.00173 -0.00174 1.91432 A7 1.92443 0.00032 0.00000 0.00325 0.00325 1.92768 A8 1.98844 -0.00102 0.00000 -0.00885 -0.00888 1.97956 A9 1.96549 0.00007 0.00000 -0.00261 -0.00266 1.96283 A10 1.88536 0.00020 0.00000 0.00173 0.00174 1.88710 A11 1.76060 0.00035 0.00000 0.01105 0.01105 1.77165 A12 1.92452 0.00027 0.00000 -0.00190 -0.00196 1.92256 A13 1.91814 0.00040 0.00000 0.00286 0.00286 1.92100 A14 2.00442 -0.00128 0.00000 -0.00931 -0.00933 1.99509 A15 1.88678 0.00035 0.00000 -0.00067 -0.00071 1.88607 A16 1.93782 0.00037 0.00000 0.00272 0.00272 1.94054 A17 1.76716 0.00010 0.00000 0.00751 0.00750 1.77467 A18 1.93421 0.00024 0.00000 -0.00105 -0.00109 1.93313 A19 1.89496 0.00018 0.00000 -0.00212 -0.00212 1.89284 A20 1.86680 0.00038 0.00000 0.00116 0.00117 1.86797 A21 1.97982 -0.00144 0.00000 -0.00769 -0.00769 1.97213 A22 1.86609 -0.00009 0.00000 0.00357 0.00357 1.86965 A23 1.92844 0.00055 0.00000 0.00220 0.00217 1.93061 A24 1.92329 0.00048 0.00000 0.00342 0.00341 1.92670 A25 1.94158 -0.00058 0.00000 -0.00369 -0.00369 1.93789 A26 1.94891 -0.00060 0.00000 -0.00405 -0.00406 1.94485 A27 1.92644 -0.00021 0.00000 -0.00071 -0.00071 1.92573 A28 1.88415 0.00052 0.00000 0.00218 0.00217 1.88633 A29 1.87875 0.00049 0.00000 0.00369 0.00369 1.88244 A30 1.88136 0.00046 0.00000 0.00311 0.00311 1.88447 A31 1.88899 -0.00329 0.00000 -0.01297 -0.01297 1.87602 A32 1.74595 -0.00071 0.00000 -0.00434 -0.00434 1.74160 A33 1.96473 -0.00398 0.00000 -0.01569 -0.01569 1.94904 D1 -1.04923 0.00023 0.00000 0.00469 0.00470 -1.04453 D2 1.07385 0.00002 0.00000 0.00312 0.00311 1.07697 D3 -3.00079 -0.00042 0.00000 -0.00926 -0.00925 -3.01005 D4 3.13642 0.00031 0.00000 0.00604 0.00605 -3.14072 D5 -1.02369 0.00010 0.00000 0.00447 0.00446 -1.01923 D6 1.18485 -0.00034 0.00000 -0.00791 -0.00790 1.17695 D7 1.03272 0.00034 0.00000 0.00642 0.00642 1.03914 D8 -3.12738 0.00012 0.00000 0.00485 0.00484 -3.12255 D9 -0.91885 -0.00032 0.00000 -0.00754 -0.00753 -0.92638 D10 0.91981 0.00011 0.00000 0.00446 0.00447 0.92428 D11 3.11941 -0.00005 0.00000 0.00322 0.00322 3.12263 D12 -0.99436 -0.00037 0.00000 -0.00532 -0.00530 -0.99967 D13 3.06437 -0.00001 0.00000 0.00394 0.00395 3.06832 D14 -1.01921 -0.00017 0.00000 0.00270 0.00270 -1.01651 D15 1.15020 -0.00049 0.00000 -0.00583 -0.00583 1.14438 D16 -1.30997 0.00062 0.00000 0.01681 0.01680 -1.29317 D17 0.88963 0.00046 0.00000 0.01557 0.01555 0.90518 D18 3.05905 0.00014 0.00000 0.00703 0.00703 3.06607 D19 -1.14564 0.00044 0.00000 0.00022 0.00023 -1.14541 D20 3.08645 -0.00017 0.00000 -0.00873 -0.00873 3.07773 D21 1.09671 -0.00066 0.00000 -0.01538 -0.01539 1.08132 D22 1.04986 0.00002 0.00000 -0.00455 -0.00455 1.04531 D23 -0.95817 -0.00016 0.00000 -0.00826 -0.00825 -0.96643 D24 -3.08237 -0.00013 0.00000 -0.00855 -0.00854 -3.09091 D25 -3.04394 -0.00014 0.00000 -0.00583 -0.00583 -3.04977 D26 1.23121 -0.00032 0.00000 -0.00954 -0.00954 1.22167 D27 -0.89299 -0.00029 0.00000 -0.00983 -0.00983 -0.90281 D28 -1.09430 0.00033 0.00000 0.00419 0.00418 -1.09012 D29 -3.10233 0.00015 0.00000 0.00048 0.00047 -3.10186 D30 1.05665 0.00018 0.00000 0.00018 0.00018 1.05684 D31 -1.12078 0.00063 0.00000 0.00801 0.00802 -1.11276 D32 -3.13628 0.00000 0.00000 0.00164 0.00164 -3.13464 D33 1.09011 -0.00059 0.00000 -0.00506 -0.00507 1.08504 D34 1.03368 -0.00001 0.00000 -0.00061 -0.00060 1.03308 D35 -1.07265 0.00014 0.00000 0.00195 0.00194 -1.07070 D36 3.11808 0.00009 0.00000 0.00117 0.00117 3.11925 D37 -3.11705 -0.00039 0.00000 -0.00721 -0.00722 -3.12426 D38 1.05981 -0.00025 0.00000 -0.00466 -0.00467 1.05514 D39 -1.03264 -0.00029 0.00000 -0.00544 -0.00545 -1.03809 D40 -1.05865 0.00013 0.00000 0.00065 0.00066 -1.05799 D41 3.11821 0.00028 0.00000 0.00320 0.00320 3.12141 D42 1.02575 0.00023 0.00000 0.00242 0.00243 1.02818 D43 2.11146 -0.00106 0.00000 -0.13044 -0.13044 1.98102 Item Value Threshold Converged? Maximum Force 0.021229 0.000450 NO RMS Force 0.003932 0.000300 NO Maximum Displacement 0.226087 0.001800 NO RMS Displacement 0.038901 0.001200 NO Predicted change in Energy=-1.956016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.178754 2.333019 -0.545806 2 6 0 1.748379 1.418981 -0.389182 3 1 0 2.021034 1.011856 -1.361841 4 1 0 2.655811 1.667386 0.159547 5 6 0 0.930029 0.421180 0.403409 6 1 0 0.659807 0.836778 1.376725 7 6 0 -0.357295 -0.009059 -0.304700 8 1 0 -0.130763 -0.360974 -1.311371 9 6 0 -1.177628 -1.025493 0.457988 10 1 0 -1.457666 -0.592031 1.419291 11 1 0 -0.523843 -1.871798 0.665986 12 6 0 -2.412986 -1.484276 -0.303177 13 1 0 -2.139429 -1.934965 -1.258435 14 1 0 -3.088995 -0.653596 -0.502550 15 1 0 -2.957975 -2.229985 0.274031 16 8 0 1.685317 -0.720940 0.782666 17 8 0 2.039845 -1.424870 -0.422282 18 1 0 2.993589 -1.299829 -0.410103 19 8 0 -1.146497 1.192444 -0.581340 20 8 0 -1.521733 1.787091 0.519401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088333 0.000000 3 H 1.766584 1.089109 0.000000 4 H 1.767000 1.089148 1.774059 0.000000 5 C 2.148954 1.514432 2.157615 2.142620 0.000000 6 H 2.490817 2.154617 3.063223 2.481020 1.092284 7 C 2.811211 2.545642 2.795758 3.479195 1.530923 8 H 3.091686 2.747698 2.552928 3.747378 2.162757 9 C 4.223712 3.905722 4.206425 4.694243 2.556963 10 H 4.400936 4.194457 4.733763 4.859281 2.785624 11 H 4.695505 4.135891 4.347867 4.784611 2.727717 12 C 5.247019 5.074766 5.197305 5.986634 3.912260 13 H 5.452877 5.207648 5.099402 6.162948 4.211261 14 H 5.209168 5.263897 5.442841 6.231222 4.257753 15 H 6.213346 5.992042 6.162479 6.834998 4.707652 16 O 3.368696 2.440588 2.777445 2.652214 1.420822 17 O 3.857261 2.858939 2.611658 3.206241 2.306807 18 H 4.063203 2.990470 2.682453 3.040223 2.807481 19 O 2.590167 2.910077 3.267269 3.902823 2.424157 20 O 2.953868 3.413892 4.085495 4.194723 2.808969 6 7 8 9 10 6 H 0.000000 7 C 2.139421 0.000000 8 H 3.047207 1.090206 0.000000 9 C 2.772778 1.512540 2.160589 0.000000 10 H 2.554799 2.126692 3.044762 1.091061 0.000000 11 H 3.040158 2.107076 2.519334 1.089464 1.754223 12 C 4.201359 2.530244 2.736202 1.521829 2.162322 13 H 4.739446 2.791904 2.552447 2.167558 3.072212 14 H 4.450439 2.813674 3.080739 2.171236 2.521607 15 H 4.869221 3.468571 3.741635 2.157377 2.499088 16 O 1.957310 2.421033 2.795124 2.897348 3.209400 17 O 3.202496 2.786508 2.575635 3.359541 4.039504 18 H 3.633783 3.592439 3.384569 4.269414 4.864291 19 O 2.687610 1.463892 1.994434 2.449574 2.698833 20 O 2.529272 2.293733 3.146539 2.834220 2.544431 11 12 13 14 15 11 H 0.000000 12 C 2.158312 0.000000 13 H 2.513464 1.091087 0.000000 14 H 3.070749 1.089388 1.764921 0.000000 15 H 2.491370 1.089158 1.762245 1.762171 0.000000 16 O 2.493687 4.307880 4.502070 4.944732 4.908777 17 O 2.820739 4.454820 4.292514 5.187129 5.109919 18 H 3.722558 5.410777 5.241272 6.117515 6.062536 19 O 3.366467 2.974256 3.350382 2.680928 3.965619 20 O 3.795358 3.488955 4.170845 3.075329 4.273160 16 17 18 19 20 16 O 0.000000 17 O 1.439829 0.000000 18 H 1.862629 0.961983 0.000000 19 O 3.679772 4.126549 4.835396 0.000000 20 O 4.079792 4.887566 5.548079 1.306154 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.199829 2.330212 -0.540599 2 6 0 1.760726 1.409843 -0.389658 3 1 0 2.026273 1.004184 -1.364893 4 1 0 2.672299 1.646776 0.157280 5 6 0 0.934851 0.416906 0.401233 6 1 0 0.671825 0.831009 1.377153 7 6 0 -0.358911 0.002644 -0.304667 8 1 0 -0.139037 -0.347199 -1.313534 9 6 0 -1.187050 -1.008778 0.456248 10 1 0 -1.459748 -0.576661 1.420263 11 1 0 -0.541156 -1.862483 0.658587 12 6 0 -2.429299 -1.451876 -0.302992 13 1 0 -2.163234 -1.901180 -1.261014 14 1 0 -3.097545 -0.613609 -0.496703 15 1 0 -2.979963 -2.194553 0.272737 16 8 0 1.679800 -0.734350 0.773250 17 8 0 2.023515 -1.436619 -0.435794 18 1 0 2.978500 -1.321203 -0.426070 19 8 0 -1.136858 1.213178 -0.573708 20 8 0 -1.502701 1.806826 0.530728 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0728281 1.2752294 0.9062681 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 509.9981170114 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 = 509.9857888084 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.001244 -0.000436 0.005885 Ang= -0.69 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862654530 A.U. after 17 cycles NFock= 17 Conv=0.26D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000444587 0.000050254 -0.000186067 2 6 0.000336111 0.000983526 0.000240825 3 1 -0.000115338 0.000298702 -0.000220067 4 1 0.000174760 0.000364652 -0.000134174 5 6 0.000954265 -0.001582072 0.002555642 6 1 -0.000437707 0.000559113 -0.000473217 7 6 -0.001768773 0.002948859 -0.001791278 8 1 0.000381814 -0.000641771 0.000346588 9 6 -0.000010788 -0.000839797 -0.000195704 10 1 0.000194063 -0.000150081 0.000062959 11 1 -0.000297907 -0.000026165 0.000137741 12 6 -0.000319321 -0.000552245 0.000371165 13 1 -0.000101145 0.000004470 -0.000040310 14 1 -0.000129966 -0.000101215 -0.000045977 15 1 -0.000281246 0.000004497 -0.000289083 16 8 -0.000908576 -0.001492917 -0.006193600 17 8 0.002319728 0.001537654 0.006527728 18 1 -0.000079770 -0.001420685 -0.002181460 19 8 -0.000412504 0.000260530 0.005749157 20 8 0.000057715 -0.000205310 -0.004240868 ------------------------------------------------------------------- Cartesian Forces: Max 0.006527728 RMS 0.001730273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007270165 RMS 0.001233241 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.87D-03 DEPred=-1.96D-03 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 5.0454D-01 5.0916D-01 Trust test= 9.54D-01 RLast= 1.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00323 0.00420 0.00431 0.00448 Eigenvalues --- 0.00651 0.01249 0.03531 0.03736 0.03813 Eigenvalues --- 0.04562 0.04598 0.04837 0.05445 0.05566 Eigenvalues --- 0.05633 0.05753 0.07746 0.07878 0.08395 Eigenvalues --- 0.12226 0.15688 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16142 0.17219 0.17466 Eigenvalues --- 0.19777 0.20321 0.21956 0.23654 0.25042 Eigenvalues --- 0.28393 0.29287 0.29818 0.30998 0.33978 Eigenvalues --- 0.34004 0.34063 0.34163 0.34188 0.34214 Eigenvalues --- 0.34255 0.34279 0.34319 0.34479 0.35043 Eigenvalues --- 0.36853 0.42578 0.52595 0.57791 RFO step: Lambda=-6.04967366D-04 EMin= 2.30011200D-03 Quartic linear search produced a step of -0.03599. Iteration 1 RMS(Cart)= 0.01416532 RMS(Int)= 0.00012936 Iteration 2 RMS(Cart)= 0.00014549 RMS(Int)= 0.00001079 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05665 -0.00016 0.00039 -0.00260 -0.00221 2.05444 R2 2.05812 0.00006 0.00038 -0.00191 -0.00153 2.05659 R3 2.05819 0.00016 0.00043 -0.00192 -0.00149 2.05670 R4 2.86186 0.00173 0.00080 0.00123 0.00202 2.86388 R5 2.06412 -0.00010 0.00034 -0.00215 -0.00181 2.06231 R6 2.89303 0.00203 0.00093 0.00185 0.00278 2.89581 R7 2.68496 0.00132 0.00087 -0.00159 -0.00073 2.68424 R8 2.06019 -0.00003 0.00030 -0.00175 -0.00145 2.05874 R9 2.85829 0.00163 0.00087 0.00050 0.00137 2.85966 R10 2.76635 -0.00005 0.00100 -0.00562 -0.00462 2.76173 R11 2.06181 -0.00005 0.00039 -0.00228 -0.00189 2.05991 R12 2.05879 -0.00013 0.00039 -0.00249 -0.00210 2.05669 R13 2.87584 0.00087 0.00079 -0.00145 -0.00066 2.87518 R14 2.06186 0.00001 0.00043 -0.00231 -0.00189 2.05997 R15 2.05865 0.00001 0.00040 -0.00216 -0.00176 2.05689 R16 2.05821 -0.00002 0.00045 -0.00251 -0.00206 2.05615 R17 2.72088 -0.00314 0.00172 -0.01774 -0.01601 2.70487 R18 1.81788 -0.00029 0.00080 -0.00491 -0.00410 1.81378 R19 2.46827 -0.00368 0.00125 -0.01264 -0.01140 2.45688 A1 1.89279 -0.00044 -0.00012 -0.00278 -0.00290 1.88988 A2 1.89339 -0.00047 -0.00014 -0.00213 -0.00227 1.89111 A3 1.92393 0.00047 0.00012 0.00168 0.00180 1.92573 A4 1.90353 -0.00020 -0.00012 0.00039 0.00027 1.90380 A5 1.93520 0.00018 0.00019 0.00007 0.00026 1.93546 A6 1.91432 0.00042 0.00006 0.00264 0.00270 1.91701 A7 1.92768 -0.00024 -0.00012 -0.00714 -0.00728 1.92040 A8 1.97956 0.00023 0.00032 0.00060 0.00088 1.98043 A9 1.96283 -0.00032 0.00010 0.00221 0.00228 1.96512 A10 1.88710 -0.00049 -0.00006 -0.00788 -0.00797 1.87913 A11 1.77165 0.00016 -0.00040 0.00418 0.00381 1.77546 A12 1.92256 0.00063 0.00007 0.00779 0.00785 1.93041 A13 1.92100 -0.00038 -0.00010 -0.00615 -0.00627 1.91473 A14 1.99509 0.00034 0.00034 0.00069 0.00099 1.99608 A15 1.88607 0.00036 0.00003 0.00628 0.00629 1.89236 A16 1.94054 -0.00033 -0.00010 -0.00703 -0.00714 1.93340 A17 1.77467 0.00016 -0.00027 0.00385 0.00360 1.77827 A18 1.93313 -0.00015 0.00004 0.00306 0.00308 1.93621 A19 1.89284 -0.00025 0.00008 -0.00101 -0.00094 1.89190 A20 1.86797 -0.00001 -0.00004 0.00147 0.00143 1.86940 A21 1.97213 0.00066 0.00028 0.00215 0.00243 1.97455 A22 1.86965 0.00000 -0.00013 -0.00182 -0.00195 1.86770 A23 1.93061 -0.00010 -0.00008 0.00030 0.00022 1.93083 A24 1.92670 -0.00033 -0.00012 -0.00126 -0.00139 1.92532 A25 1.93789 0.00002 0.00013 -0.00071 -0.00058 1.93731 A26 1.94485 0.00011 0.00015 -0.00034 -0.00020 1.94465 A27 1.92573 0.00053 0.00003 0.00333 0.00336 1.92908 A28 1.88633 -0.00013 -0.00008 -0.00088 -0.00096 1.88537 A29 1.88244 -0.00025 -0.00013 -0.00039 -0.00052 1.88192 A30 1.88447 -0.00032 -0.00011 -0.00110 -0.00122 1.88326 A31 1.87602 0.00727 0.00047 0.02540 0.02586 1.90188 A32 1.74160 0.00470 0.00016 0.02736 0.02752 1.76912 A33 1.94904 0.00521 0.00056 0.01694 0.01751 1.96655 D1 -1.04453 0.00018 -0.00017 0.01314 0.01297 -1.03156 D2 1.07697 -0.00047 -0.00011 -0.00192 -0.00203 1.07494 D3 -3.01005 0.00031 0.00033 0.01105 0.01138 -2.99866 D4 -3.14072 0.00030 -0.00022 0.01547 0.01525 -3.12548 D5 -1.01923 -0.00035 -0.00016 0.00040 0.00025 -1.01898 D6 1.17695 0.00043 0.00028 0.01338 0.01366 1.19061 D7 1.03914 0.00016 -0.00023 0.01321 0.01297 1.05211 D8 -3.12255 -0.00049 -0.00017 -0.00186 -0.00203 -3.12457 D9 -0.92638 0.00030 0.00027 0.01112 0.01139 -0.91499 D10 0.92428 0.00050 -0.00016 0.02046 0.02030 0.94457 D11 3.12263 0.00001 -0.00012 0.00649 0.00637 3.12900 D12 -0.99967 0.00031 0.00019 0.01573 0.01593 -0.98373 D13 3.06832 -0.00001 -0.00014 0.00601 0.00587 3.07419 D14 -1.01651 -0.00050 -0.00010 -0.00797 -0.00805 -1.02456 D15 1.14438 -0.00020 0.00021 0.00128 0.00151 1.14589 D16 -1.29317 0.00023 -0.00060 0.01063 0.01000 -1.28317 D17 0.90518 -0.00026 -0.00056 -0.00334 -0.00392 0.90126 D18 3.06607 0.00004 -0.00025 0.00590 0.00564 3.07171 D19 -1.14541 -0.00022 -0.00001 -0.00066 -0.00068 -1.14610 D20 3.07773 0.00011 0.00031 0.00430 0.00462 3.08235 D21 1.08132 0.00034 0.00055 0.00814 0.00869 1.09002 D22 1.04531 0.00025 0.00016 -0.00063 -0.00047 1.04485 D23 -0.96643 0.00038 0.00030 0.00124 0.00154 -0.96489 D24 -3.09091 0.00038 0.00031 0.00047 0.00078 -3.09014 D25 -3.04977 -0.00027 0.00021 -0.01423 -0.01402 -3.06379 D26 1.22167 -0.00014 0.00034 -0.01236 -0.01201 1.20966 D27 -0.90281 -0.00013 0.00035 -0.01313 -0.01277 -0.91559 D28 -1.09012 -0.00035 -0.00015 -0.01180 -0.01195 -1.10207 D29 -3.10186 -0.00022 -0.00002 -0.00993 -0.00995 -3.11181 D30 1.05684 -0.00021 -0.00001 -0.01070 -0.01071 1.04613 D31 -1.11276 -0.00028 -0.00029 -0.00506 -0.00535 -1.11811 D32 -3.13464 -0.00007 -0.00006 -0.00238 -0.00245 -3.13709 D33 1.08504 0.00030 0.00018 0.00231 0.00251 1.08755 D34 1.03308 -0.00001 0.00002 -0.00263 -0.00261 1.03047 D35 -1.07070 0.00007 -0.00007 -0.00079 -0.00086 -1.07157 D36 3.11925 0.00004 -0.00004 -0.00140 -0.00144 3.11780 D37 -3.12426 0.00007 0.00026 -0.00221 -0.00195 -3.12621 D38 1.05514 0.00014 0.00017 -0.00037 -0.00020 1.05494 D39 -1.03809 0.00012 0.00020 -0.00098 -0.00078 -1.03887 D40 -1.05799 -0.00021 -0.00002 -0.00506 -0.00509 -1.06308 D41 3.12141 -0.00013 -0.00012 -0.00323 -0.00334 3.11807 D42 1.02818 -0.00016 -0.00009 -0.00384 -0.00392 1.02426 D43 1.98102 0.00009 0.00469 -0.01675 -0.01206 1.96897 Item Value Threshold Converged? Maximum Force 0.007270 0.000450 NO RMS Force 0.001233 0.000300 NO Maximum Displacement 0.057467 0.001800 NO RMS Displacement 0.014118 0.001200 NO Predicted change in Energy=-3.061733D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.175691 2.339149 -0.531543 2 6 0 1.745629 1.424642 -0.387424 3 1 0 2.011366 1.030142 -1.366274 4 1 0 2.655912 1.670240 0.156262 5 6 0 0.932954 0.416037 0.399354 6 1 0 0.660502 0.831776 1.370913 7 6 0 -0.360621 -0.007726 -0.304438 8 1 0 -0.132640 -0.365510 -1.307880 9 6 0 -1.179753 -1.027901 0.455979 10 1 0 -1.452596 -0.600047 1.420721 11 1 0 -0.528272 -1.876305 0.656714 12 6 0 -2.420175 -1.481563 -0.299295 13 1 0 -2.153057 -1.924736 -1.258743 14 1 0 -3.096367 -0.649991 -0.489023 15 1 0 -2.963289 -2.230246 0.273763 16 8 0 1.693474 -0.723066 0.775780 17 8 0 2.070255 -1.441430 -0.403528 18 1 0 3.021591 -1.314203 -0.406609 19 8 0 -1.148395 1.191056 -0.584007 20 8 0 -1.534455 1.800600 0.497536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087162 0.000000 3 H 1.763130 1.088299 0.000000 4 H 1.763964 1.088360 1.772930 0.000000 5 C 2.150314 1.515501 2.158133 2.144925 0.000000 6 H 2.481316 2.149591 3.058819 2.481946 1.091328 7 C 2.814187 2.548500 2.798389 3.482425 1.532395 8 H 3.103162 2.753140 2.558909 3.750202 2.158924 9 C 4.226150 3.909495 4.211815 4.699161 2.559628 10 H 4.399784 4.194925 4.735387 4.861367 2.786838 11 H 4.699521 4.142113 4.357714 4.792437 2.730613 12 C 5.251860 5.080129 5.204388 5.992333 3.915670 13 H 5.458031 5.213183 5.107375 6.168652 4.213308 14 H 5.214139 5.268714 5.448059 6.236070 4.261579 15 H 6.217640 5.997440 6.169850 6.841273 4.711613 16 O 3.369622 2.443033 2.786249 2.652923 1.420437 17 O 3.887082 2.884443 2.653114 3.215408 2.321262 18 H 4.095111 3.021543 2.727171 3.058994 2.829437 19 O 2.592730 2.910083 3.259129 3.905172 2.428923 20 O 2.948547 3.418105 4.079244 4.206261 2.831035 6 7 8 9 10 6 H 0.000000 7 C 2.134071 0.000000 8 H 3.039491 1.089440 0.000000 9 C 2.771650 1.513265 2.155552 0.000000 10 H 2.552995 2.125895 3.040157 1.090059 0.000000 11 H 3.042526 2.107963 2.509712 1.088352 1.751261 12 C 4.199013 2.532585 2.737815 1.521478 2.161420 13 H 4.735986 2.792571 2.552584 2.166081 3.070012 14 H 4.446241 2.816182 3.087901 2.170082 2.520238 15 H 4.869454 3.470994 3.740510 2.158666 2.501051 16 O 1.959273 2.428557 2.793596 2.906997 3.213851 17 O 3.209908 2.823913 2.613083 3.387080 4.055402 18 H 3.652336 3.627214 3.414891 4.298525 4.885438 19 O 2.687547 1.461446 1.994655 2.450781 2.705462 20 O 2.553281 2.300237 3.149070 2.850958 2.573340 11 12 13 14 15 11 H 0.000000 12 C 2.156171 0.000000 13 H 2.512220 1.090089 0.000000 14 H 3.067845 1.088460 1.762747 0.000000 15 H 2.490228 1.088070 1.760224 1.759761 0.000000 16 O 2.506051 4.318937 4.514321 4.954558 4.920270 17 O 2.839995 4.491819 4.336052 5.227588 5.139798 18 H 3.748085 5.445397 5.279760 6.154461 6.092687 19 O 3.366399 2.973445 3.342570 2.681990 3.966727 20 O 3.815412 3.491709 4.164770 3.068919 4.282449 16 17 18 19 20 16 O 0.000000 17 O 1.431355 0.000000 18 H 1.873868 0.959811 0.000000 19 O 3.686340 4.162003 4.867914 0.000000 20 O 4.106803 4.931187 5.592587 1.300123 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.166710 2.353537 -0.514842 2 6 0 1.738975 1.438689 -0.382601 3 1 0 2.000199 1.054150 -1.366616 4 1 0 2.651704 1.680627 0.158622 5 6 0 0.932218 0.421080 0.398654 6 1 0 0.664205 0.826916 1.375620 7 6 0 -0.364338 0.001857 -0.302365 8 1 0 -0.141064 -0.345797 -1.310416 9 6 0 -1.177672 -1.027078 0.452453 10 1 0 -1.446133 -0.609063 1.422722 11 1 0 -0.523678 -1.876228 0.641516 12 6 0 -2.421298 -1.475606 -0.300616 13 1 0 -2.158507 -1.909001 -1.265709 14 1 0 -3.099915 -0.643436 -0.478705 15 1 0 -2.960079 -2.230760 0.268026 16 8 0 1.696681 -0.720263 0.760006 17 8 0 2.068441 -1.426513 -0.428178 18 1 0 3.019527 -1.297578 -0.435053 19 8 0 -1.155644 1.201891 -0.566144 20 8 0 -1.537013 1.800256 0.523276 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0698104 1.2643235 0.8972712 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 509.1731353465 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 = 509.1608143717 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000854 -0.000044 -0.006011 Ang= -0.70 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862897498 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000240726 0.000580689 -0.000175593 2 6 0.000022564 -0.000169290 -0.000147559 3 1 0.000282834 -0.000127966 -0.000798829 4 1 0.000539233 0.000124266 0.000285377 5 6 0.000450258 -0.000118771 0.000497796 6 1 0.000195523 -0.000076229 0.000757048 7 6 -0.000101356 0.000384549 -0.000919688 8 1 0.000047123 -0.000152661 -0.000702714 9 6 -0.000142611 -0.000019681 0.000279720 10 1 -0.000221860 0.000149818 0.000778116 11 1 0.000443625 -0.000446044 0.000180920 12 6 -0.000006368 0.000065841 0.000059103 13 1 0.000069192 -0.000292226 -0.000643170 14 1 -0.000509571 0.000408389 -0.000168963 15 1 -0.000351035 -0.000461977 0.000318916 16 8 0.000143601 -0.000707841 -0.000174567 17 8 -0.002860517 0.000567742 0.000557769 18 1 0.001885180 0.000712723 0.000144322 19 8 0.000499768 -0.000670451 -0.001278086 20 8 -0.000144855 0.000249119 0.001150081 ------------------------------------------------------------------- Cartesian Forces: Max 0.002860517 RMS 0.000632498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002357040 RMS 0.000520543 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.43D-04 DEPred=-3.06D-04 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 7.62D-02 DXNew= 8.4853D-01 2.2853D-01 Trust test= 7.94D-01 RLast= 7.62D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00323 0.00410 0.00426 0.00439 Eigenvalues --- 0.00651 0.01249 0.03516 0.03723 0.03997 Eigenvalues --- 0.04558 0.04634 0.04826 0.05449 0.05546 Eigenvalues --- 0.05624 0.05731 0.07704 0.07834 0.08421 Eigenvalues --- 0.12258 0.15713 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16116 0.17316 0.17641 Eigenvalues --- 0.19836 0.20413 0.21948 0.24812 0.25658 Eigenvalues --- 0.28300 0.29256 0.29813 0.30598 0.33978 Eigenvalues --- 0.34005 0.34075 0.34162 0.34187 0.34214 Eigenvalues --- 0.34254 0.34279 0.34328 0.34820 0.36309 Eigenvalues --- 0.36959 0.43520 0.54049 0.58999 RFO step: Lambda=-9.20789654D-05 EMin= 2.30066002D-03 Quartic linear search produced a step of -0.16715. Iteration 1 RMS(Cart)= 0.01763928 RMS(Int)= 0.00079348 Iteration 2 RMS(Cart)= 0.00077780 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05444 0.00064 0.00037 0.00097 0.00134 2.05577 R2 2.05659 0.00083 0.00026 0.00165 0.00191 2.05849 R3 2.05670 0.00062 0.00025 0.00118 0.00143 2.05813 R4 2.86388 0.00103 -0.00034 0.00378 0.00345 2.86733 R5 2.06231 0.00060 0.00030 0.00099 0.00129 2.06360 R6 2.89581 0.00101 -0.00046 0.00418 0.00371 2.89952 R7 2.68424 -0.00076 0.00012 -0.00145 -0.00133 2.68290 R8 2.05874 0.00071 0.00024 0.00135 0.00159 2.06033 R9 2.85966 0.00119 -0.00023 0.00405 0.00382 2.86348 R10 2.76173 -0.00051 0.00077 -0.00231 -0.00154 2.76020 R11 2.05991 0.00080 0.00032 0.00148 0.00180 2.06171 R12 2.05669 0.00065 0.00035 0.00102 0.00138 2.05806 R13 2.87518 0.00095 0.00011 0.00277 0.00288 2.87805 R14 2.05997 0.00070 0.00032 0.00125 0.00157 2.06154 R15 2.05689 0.00066 0.00029 0.00117 0.00146 2.05835 R16 2.05615 0.00066 0.00034 0.00110 0.00145 2.05760 R17 2.70487 -0.00148 0.00268 -0.00781 -0.00513 2.69974 R18 1.81378 0.00196 0.00069 0.00205 0.00274 1.81652 R19 2.45688 0.00112 0.00190 -0.00167 0.00024 2.45711 A1 1.88988 -0.00019 0.00049 -0.00178 -0.00129 1.88859 A2 1.89111 -0.00006 0.00038 -0.00113 -0.00075 1.89036 A3 1.92573 0.00015 -0.00030 0.00145 0.00115 1.92688 A4 1.90380 -0.00011 -0.00005 -0.00062 -0.00067 1.90313 A5 1.93546 0.00025 -0.00004 0.00147 0.00143 1.93688 A6 1.91701 -0.00006 -0.00045 0.00050 0.00005 1.91706 A7 1.92040 0.00008 0.00122 0.00072 0.00194 1.92234 A8 1.98043 -0.00005 -0.00015 -0.00013 -0.00027 1.98016 A9 1.96512 0.00013 -0.00038 -0.00067 -0.00105 1.96407 A10 1.87913 0.00029 0.00133 0.00171 0.00305 1.88218 A11 1.77546 -0.00011 -0.00064 -0.00061 -0.00124 1.77422 A12 1.93041 -0.00032 -0.00131 -0.00092 -0.00223 1.92818 A13 1.91473 0.00017 0.00105 -0.00015 0.00091 1.91563 A14 1.99608 -0.00025 -0.00017 -0.00103 -0.00119 1.99489 A15 1.89236 -0.00004 -0.00105 0.00073 -0.00032 1.89204 A16 1.93340 0.00009 0.00119 -0.00086 0.00033 1.93373 A17 1.77827 -0.00004 -0.00060 0.00122 0.00061 1.77888 A18 1.93621 0.00010 -0.00052 0.00038 -0.00013 1.93608 A19 1.89190 0.00009 0.00016 0.00097 0.00113 1.89303 A20 1.86940 -0.00013 -0.00024 -0.00054 -0.00077 1.86863 A21 1.97455 0.00015 -0.00041 0.00170 0.00129 1.97585 A22 1.86770 -0.00003 0.00033 -0.00165 -0.00133 1.86638 A23 1.93083 -0.00011 -0.00004 -0.00016 -0.00020 1.93063 A24 1.92532 0.00003 0.00023 -0.00050 -0.00026 1.92505 A25 1.93731 0.00011 0.00010 0.00046 0.00056 1.93787 A26 1.94465 0.00018 0.00003 0.00100 0.00103 1.94568 A27 1.92908 -0.00001 -0.00056 0.00092 0.00036 1.92944 A28 1.88537 -0.00013 0.00016 -0.00084 -0.00068 1.88469 A29 1.88192 -0.00007 0.00009 -0.00070 -0.00061 1.88131 A30 1.88326 -0.00010 0.00020 -0.00098 -0.00077 1.88248 A31 1.90188 -0.00236 -0.00432 0.00070 -0.00362 1.89827 A32 1.76912 -0.00068 -0.00460 0.00536 0.00076 1.76988 A33 1.96655 -0.00098 -0.00293 0.00260 -0.00033 1.96622 D1 -1.03156 -0.00012 -0.00217 0.00224 0.00007 -1.03149 D2 1.07494 0.00027 0.00034 0.00487 0.00521 1.08015 D3 -2.99866 -0.00010 -0.00190 0.00293 0.00102 -2.99764 D4 -3.12548 -0.00015 -0.00255 0.00256 0.00001 -3.12546 D5 -1.01898 0.00025 -0.00004 0.00519 0.00515 -1.01383 D6 1.19061 -0.00013 -0.00228 0.00325 0.00096 1.19157 D7 1.05211 -0.00013 -0.00217 0.00206 -0.00011 1.05200 D8 -3.12457 0.00026 0.00034 0.00469 0.00503 -3.11954 D9 -0.91499 -0.00011 -0.00190 0.00275 0.00084 -0.91414 D10 0.94457 -0.00016 -0.00339 0.00071 -0.00268 0.94189 D11 3.12900 -0.00009 -0.00107 -0.00134 -0.00240 3.12660 D12 -0.98373 -0.00017 -0.00266 -0.00101 -0.00367 -0.98740 D13 3.07419 0.00011 -0.00098 0.00276 0.00178 3.07597 D14 -1.02456 0.00019 0.00135 0.00071 0.00205 -1.02251 D15 1.14589 0.00010 -0.00025 0.00104 0.00079 1.14667 D16 -1.28317 -0.00002 -0.00167 0.00250 0.00083 -1.28234 D17 0.90126 0.00005 0.00065 0.00045 0.00110 0.90236 D18 3.07171 -0.00004 -0.00094 0.00078 -0.00016 3.07155 D19 -1.14610 0.00011 0.00011 0.00250 0.00262 -1.14348 D20 3.08235 0.00003 -0.00077 0.00231 0.00153 3.08388 D21 1.09002 -0.00012 -0.00145 0.00103 -0.00042 1.08959 D22 1.04485 -0.00012 0.00008 -0.00245 -0.00237 1.04247 D23 -0.96489 -0.00006 -0.00026 -0.00073 -0.00099 -0.96588 D24 -3.09014 -0.00010 -0.00013 -0.00080 -0.00093 -3.09107 D25 -3.06379 -0.00001 0.00234 -0.00415 -0.00181 -3.06560 D26 1.20966 0.00005 0.00201 -0.00243 -0.00042 1.20924 D27 -0.91559 0.00001 0.00214 -0.00250 -0.00037 -0.91595 D28 -1.10207 0.00005 0.00200 -0.00295 -0.00095 -1.10302 D29 -3.11181 0.00011 0.00166 -0.00123 0.00043 -3.11137 D30 1.04613 0.00007 0.00179 -0.00130 0.00049 1.04662 D31 -1.11811 0.00015 0.00089 0.00021 0.00111 -1.11701 D32 -3.13709 -0.00001 0.00041 -0.00048 -0.00007 -3.13716 D33 1.08755 -0.00013 -0.00042 -0.00032 -0.00074 1.08681 D34 1.03047 -0.00005 0.00044 -0.00320 -0.00277 1.02770 D35 -1.07157 -0.00008 0.00014 -0.00313 -0.00298 -1.07455 D36 3.11780 -0.00007 0.00024 -0.00317 -0.00293 3.11488 D37 -3.12621 0.00008 0.00033 -0.00086 -0.00053 -3.12674 D38 1.05494 0.00005 0.00003 -0.00078 -0.00075 1.05420 D39 -1.03887 0.00006 0.00013 -0.00082 -0.00069 -1.03957 D40 -1.06308 0.00000 0.00085 -0.00331 -0.00246 -1.06554 D41 3.11807 -0.00003 0.00056 -0.00323 -0.00268 3.11539 D42 1.02426 -0.00002 0.00066 -0.00328 -0.00262 1.02163 D43 1.96897 -0.00054 0.00202 -0.10063 -0.09862 1.87035 Item Value Threshold Converged? Maximum Force 0.002357 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.132538 0.001800 NO RMS Displacement 0.017765 0.001200 NO Predicted change in Energy=-5.692685D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.190405 2.334874 -0.532378 2 6 0 1.754420 1.416495 -0.384300 3 1 0 2.020516 1.018927 -1.362933 4 1 0 2.665778 1.658759 0.160595 5 6 0 0.933939 0.413252 0.404744 6 1 0 0.661049 0.831504 1.375871 7 6 0 -0.358876 -0.010896 -0.304472 8 1 0 -0.127823 -0.372524 -1.306745 9 6 0 -1.183252 -1.028444 0.457822 10 1 0 -1.457847 -0.598136 1.422049 11 1 0 -0.532864 -1.877553 0.663019 12 6 0 -2.423911 -1.484006 -0.298986 13 1 0 -2.155920 -1.929237 -1.258181 14 1 0 -3.101250 -0.652986 -0.491462 15 1 0 -2.968223 -2.232437 0.274720 16 8 0 1.688692 -0.727348 0.785556 17 8 0 2.064373 -1.443856 -0.391937 18 1 0 3.003162 -1.244067 -0.444650 19 8 0 -1.143143 1.187897 -0.589556 20 8 0 -1.531470 1.800699 0.489482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087869 0.000000 3 H 1.763695 1.089308 0.000000 4 H 1.764672 1.089117 1.773947 0.000000 5 C 2.153277 1.517325 2.161522 2.147129 0.000000 6 H 2.486313 2.153109 3.063385 2.485998 1.092012 7 C 2.820434 2.551438 2.800425 3.486052 1.534359 8 H 3.109240 2.755781 2.560206 3.752786 2.161938 9 C 4.233987 3.913670 4.215567 4.703661 2.561991 10 H 4.408579 4.200035 4.740256 4.867147 2.788988 11 H 4.705653 4.144791 4.360485 4.794710 2.732399 12 C 5.263231 5.087105 5.210527 5.999427 3.920457 13 H 5.468759 5.219995 5.113244 6.175388 4.218981 14 H 5.229463 5.279371 5.457769 6.247235 4.268817 15 H 6.229440 6.004362 6.175823 6.848094 4.716295 16 O 3.370822 2.443142 2.788474 2.653069 1.419732 17 O 3.881023 2.877106 2.647651 3.208302 2.315477 18 H 4.012804 2.939658 2.632485 2.984384 2.783857 19 O 2.600822 2.913804 3.261196 3.910539 2.429604 20 O 2.956036 3.421722 4.081571 4.212505 2.830270 6 7 8 9 10 6 H 0.000000 7 C 2.138559 0.000000 8 H 3.044410 1.090281 0.000000 9 C 2.775547 1.515286 2.158207 0.000000 10 H 2.556506 2.129193 3.044040 1.091009 0.000000 11 H 3.045090 2.109673 2.511801 1.089080 1.751749 12 C 4.205200 2.536623 2.742808 1.523001 2.163332 13 H 4.742914 2.796241 2.557126 2.168451 3.072909 14 H 4.454833 2.822740 3.095903 2.172746 2.522956 15 H 4.875641 3.475543 3.745421 2.160844 2.503705 16 O 1.958199 2.427756 2.793448 2.906223 3.212869 17 O 3.204953 2.816586 2.605830 3.382561 4.051150 18 H 3.620467 3.583805 3.362419 4.288007 4.878769 19 O 2.691658 1.460634 1.995030 2.451688 2.708414 20 O 2.555809 2.299395 3.149532 2.850668 2.574783 11 12 13 14 15 11 H 0.000000 12 C 2.157867 0.000000 13 H 2.515550 1.090920 0.000000 14 H 3.070667 1.089233 1.763611 0.000000 15 H 2.491523 1.088835 1.761122 1.760510 0.000000 16 O 2.504656 4.319985 4.516906 4.957807 4.920681 17 O 2.836664 4.489426 4.335533 5.226762 5.137442 18 H 3.759217 5.434327 5.267582 6.133140 6.095228 19 O 3.367249 2.977224 3.345041 2.689360 3.971973 20 O 3.815346 3.493912 4.166136 3.073602 4.286789 16 17 18 19 20 16 O 0.000000 17 O 1.428639 0.000000 18 H 1.873028 0.961259 0.000000 19 O 3.684886 4.153713 4.809084 0.000000 20 O 4.104647 4.922816 5.541307 1.300249 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.193400 2.346359 -0.512549 2 6 0 1.754912 1.424041 -0.380287 3 1 0 2.012345 1.037968 -1.365816 4 1 0 2.671139 1.655895 0.160959 5 6 0 0.936306 0.413939 0.401924 6 1 0 0.672105 0.820816 1.380260 7 6 0 -0.363264 0.003754 -0.303147 8 1 0 -0.140906 -0.345949 -1.311599 9 6 0 -1.186014 -1.020297 0.452164 10 1 0 -1.451923 -0.601271 1.423766 11 1 0 -0.537448 -1.874405 0.641787 12 6 0 -2.433899 -1.461485 -0.301274 13 1 0 -2.174615 -1.895471 -1.267986 14 1 0 -3.109393 -0.625524 -0.478210 15 1 0 -2.976922 -2.215098 0.266841 16 8 0 1.689382 -0.734266 0.762674 17 8 0 2.053713 -1.437133 -0.426549 18 1 0 2.992861 -1.240241 -0.483586 19 8 0 -1.144930 1.209039 -0.567223 20 8 0 -1.523026 1.809510 0.522330 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0698694 1.2650139 0.8980339 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 509.2147104463 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 = 509.2023509588 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000417 0.000060 0.003395 Ang= -0.39 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862939915 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000073814 0.000102969 -0.000082432 2 6 -0.000147017 -0.000167274 0.000102170 3 1 -0.000046538 0.000060865 -0.000296695 4 1 0.000148569 0.000036340 0.000159482 5 6 -0.000485122 0.000218146 0.000514542 6 1 -0.000003641 0.000160428 0.000028378 7 6 -0.000130778 0.000157973 -0.000187808 8 1 -0.000024533 0.000020137 -0.000031574 9 6 -0.000017431 -0.000022685 0.000138224 10 1 -0.000058998 0.000069166 0.000111025 11 1 0.000109684 -0.000119509 0.000006917 12 6 0.000156584 0.000183599 -0.000032392 13 1 0.000033742 -0.000062914 -0.000143607 14 1 -0.000093143 0.000123694 -0.000029738 15 1 -0.000005956 -0.000106057 0.000144082 16 8 0.000134622 -0.000302371 -0.000298137 17 8 -0.000501608 -0.000069890 0.000270783 18 1 0.000827380 -0.000121423 -0.000156029 19 8 0.000351098 -0.000467904 -0.001284054 20 8 -0.000173100 0.000306711 0.001066861 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284054 RMS 0.000305316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001081331 RMS 0.000215434 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.24D-05 DEPred=-5.69D-05 R= 7.45D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 8.4853D-01 3.0113D-01 Trust test= 7.45D-01 RLast= 1.00D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00229 0.00323 0.00412 0.00431 0.00642 Eigenvalues --- 0.00659 0.01249 0.03506 0.03762 0.03957 Eigenvalues --- 0.04531 0.04644 0.04842 0.05441 0.05541 Eigenvalues --- 0.05617 0.05724 0.07708 0.07828 0.08435 Eigenvalues --- 0.12252 0.14776 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16064 0.16124 0.17305 0.17605 Eigenvalues --- 0.19713 0.20361 0.22011 0.24115 0.26562 Eigenvalues --- 0.28411 0.29316 0.29814 0.31365 0.33967 Eigenvalues --- 0.34001 0.34070 0.34115 0.34164 0.34209 Eigenvalues --- 0.34221 0.34268 0.34332 0.34460 0.35314 Eigenvalues --- 0.36693 0.44723 0.52357 0.59304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.01666138D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78826 0.21174 Iteration 1 RMS(Cart)= 0.00679828 RMS(Int)= 0.00010618 Iteration 2 RMS(Cart)= 0.00010373 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05577 0.00014 -0.00028 0.00076 0.00048 2.05626 R2 2.05849 0.00023 -0.00040 0.00115 0.00075 2.05924 R3 2.05813 0.00021 -0.00030 0.00093 0.00063 2.05876 R4 2.86733 0.00002 -0.00073 0.00107 0.00034 2.86767 R5 2.06360 0.00009 -0.00027 0.00064 0.00037 2.06398 R6 2.89952 -0.00003 -0.00079 0.00099 0.00020 2.89972 R7 2.68290 0.00059 0.00028 0.00046 0.00075 2.68365 R8 2.06033 0.00002 -0.00034 0.00059 0.00026 2.06059 R9 2.86348 -0.00001 -0.00081 0.00113 0.00033 2.86380 R10 2.76020 -0.00019 0.00033 -0.00096 -0.00064 2.75956 R11 2.06171 0.00014 -0.00038 0.00093 0.00055 2.06226 R12 2.05806 0.00016 -0.00029 0.00083 0.00054 2.05860 R13 2.87805 -0.00008 -0.00061 0.00070 0.00009 2.87814 R14 2.06154 0.00016 -0.00033 0.00089 0.00055 2.06209 R15 2.05835 0.00016 -0.00031 0.00084 0.00053 2.05888 R16 2.05760 0.00015 -0.00031 0.00082 0.00052 2.05812 R17 2.69974 0.00009 0.00109 -0.00145 -0.00037 2.69937 R18 1.81652 0.00079 -0.00058 0.00206 0.00148 1.81799 R19 2.45711 0.00108 -0.00005 0.00151 0.00146 2.45858 A1 1.88859 -0.00013 0.00027 -0.00128 -0.00101 1.88758 A2 1.89036 0.00003 0.00016 -0.00015 0.00001 1.89037 A3 1.92688 0.00000 -0.00024 0.00009 -0.00015 1.92673 A4 1.90313 0.00004 0.00014 0.00039 0.00053 1.90367 A5 1.93688 0.00014 -0.00030 0.00116 0.00086 1.93774 A6 1.91706 -0.00008 -0.00001 -0.00024 -0.00026 1.91681 A7 1.92234 -0.00002 -0.00041 0.00028 -0.00013 1.92221 A8 1.98016 -0.00023 0.00006 -0.00121 -0.00115 1.97901 A9 1.96407 0.00010 0.00022 -0.00008 0.00014 1.96421 A10 1.88218 0.00010 -0.00064 0.00168 0.00104 1.88322 A11 1.77422 0.00000 0.00026 0.00029 0.00055 1.77477 A12 1.92818 0.00008 0.00047 -0.00069 -0.00022 1.92796 A13 1.91563 0.00010 -0.00019 0.00130 0.00111 1.91674 A14 1.99489 -0.00019 0.00025 -0.00142 -0.00117 1.99373 A15 1.89204 -0.00002 0.00007 -0.00084 -0.00077 1.89127 A16 1.93373 0.00006 -0.00007 0.00106 0.00099 1.93473 A17 1.77888 -0.00004 -0.00013 0.00019 0.00006 1.77894 A18 1.93608 0.00010 0.00003 -0.00013 -0.00010 1.93598 A19 1.89303 0.00006 -0.00024 0.00052 0.00028 1.89331 A20 1.86863 0.00003 0.00016 -0.00025 -0.00009 1.86854 A21 1.97585 -0.00017 -0.00027 -0.00031 -0.00059 1.97526 A22 1.86638 -0.00001 0.00028 -0.00008 0.00020 1.86658 A23 1.93063 0.00003 0.00004 -0.00012 -0.00007 1.93056 A24 1.92505 0.00006 0.00006 0.00025 0.00031 1.92536 A25 1.93787 0.00003 -0.00012 0.00036 0.00025 1.93811 A26 1.94568 0.00002 -0.00022 0.00047 0.00025 1.94593 A27 1.92944 -0.00014 -0.00008 -0.00068 -0.00076 1.92869 A28 1.88469 -0.00001 0.00014 -0.00010 0.00005 1.88474 A29 1.88131 0.00005 0.00013 -0.00005 0.00008 1.88139 A30 1.88248 0.00006 0.00016 -0.00001 0.00015 1.88263 A31 1.89827 0.00087 0.00077 0.00035 0.00112 1.89939 A32 1.76988 0.00046 -0.00016 0.00150 0.00134 1.77123 A33 1.96622 -0.00075 0.00007 -0.00291 -0.00284 1.96338 D1 -1.03149 0.00003 -0.00002 0.00320 0.00319 -1.02830 D2 1.08015 -0.00001 -0.00110 0.00475 0.00364 1.08379 D3 -2.99764 -0.00001 -0.00022 0.00272 0.00251 -2.99513 D4 -3.12546 0.00010 0.00000 0.00399 0.00399 -3.12147 D5 -1.01383 0.00005 -0.00109 0.00554 0.00445 -1.00938 D6 1.19157 0.00006 -0.00020 0.00351 0.00331 1.19488 D7 1.05200 0.00001 0.00002 0.00291 0.00294 1.05494 D8 -3.11954 -0.00003 -0.00107 0.00446 0.00339 -3.11615 D9 -0.91414 -0.00003 -0.00018 0.00243 0.00226 -0.91189 D10 0.94189 0.00005 0.00057 0.00418 0.00475 0.94664 D11 3.12660 0.00007 0.00051 0.00557 0.00608 3.13268 D12 -0.98740 0.00006 0.00078 0.00375 0.00453 -0.98288 D13 3.07597 -0.00006 -0.00038 0.00496 0.00458 3.08055 D14 -1.02251 -0.00003 -0.00043 0.00635 0.00591 -1.01660 D15 1.14667 -0.00005 -0.00017 0.00453 0.00436 1.15103 D16 -1.28234 0.00003 -0.00018 0.00583 0.00566 -1.27668 D17 0.90236 0.00005 -0.00023 0.00723 0.00699 0.90936 D18 3.07155 0.00004 0.00003 0.00540 0.00544 3.07699 D19 -1.14348 0.00009 -0.00055 0.00279 0.00224 -1.14124 D20 3.08388 0.00007 -0.00032 0.00232 0.00200 3.08588 D21 1.08959 -0.00007 0.00009 0.00054 0.00063 1.09022 D22 1.04247 -0.00002 0.00050 -0.00249 -0.00199 1.04048 D23 -0.96588 -0.00006 0.00021 -0.00253 -0.00232 -0.96820 D24 -3.09107 -0.00006 0.00020 -0.00247 -0.00228 -3.09335 D25 -3.06560 0.00002 0.00038 -0.00098 -0.00060 -3.06620 D26 1.20924 -0.00002 0.00009 -0.00102 -0.00093 1.20831 D27 -0.91595 -0.00002 0.00008 -0.00096 -0.00088 -0.91684 D28 -1.10302 0.00006 0.00020 -0.00022 -0.00002 -1.10304 D29 -3.11137 0.00002 -0.00009 -0.00026 -0.00035 -3.11172 D30 1.04662 0.00003 -0.00010 -0.00020 -0.00031 1.04631 D31 -1.11701 0.00010 -0.00023 0.00247 0.00224 -1.11477 D32 -3.13716 0.00001 0.00002 0.00125 0.00126 -3.13590 D33 1.08681 -0.00008 0.00016 -0.00003 0.00013 1.08694 D34 1.02770 0.00001 0.00059 -0.00118 -0.00060 1.02710 D35 -1.07455 -0.00002 0.00063 -0.00163 -0.00099 -1.07554 D36 3.11488 -0.00001 0.00062 -0.00146 -0.00084 3.11404 D37 -3.12674 -0.00001 0.00011 -0.00081 -0.00070 -3.12744 D38 1.05420 -0.00003 0.00016 -0.00126 -0.00110 1.05310 D39 -1.03957 -0.00002 0.00015 -0.00109 -0.00094 -1.04051 D40 -1.06554 0.00003 0.00052 -0.00083 -0.00030 -1.06585 D41 3.11539 0.00001 0.00057 -0.00127 -0.00070 3.11469 D42 1.02163 0.00002 0.00056 -0.00110 -0.00055 1.02109 D43 1.87035 0.00032 0.02088 0.01471 0.03559 1.90594 Item Value Threshold Converged? Maximum Force 0.001081 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.038863 0.001800 NO RMS Displacement 0.006783 0.001200 NO Predicted change in Energy=-1.151571D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.184891 2.338873 -0.525834 2 6 0 1.750472 1.420241 -0.383541 3 1 0 2.013643 1.028062 -1.365576 4 1 0 2.663439 1.661108 0.159943 5 6 0 0.933344 0.412766 0.403937 6 1 0 0.660471 0.828030 1.376571 7 6 0 -0.358542 -0.012345 -0.306625 8 1 0 -0.127221 -0.375342 -1.308490 9 6 0 -1.183670 -1.027858 0.457908 10 1 0 -1.457623 -0.595739 1.421837 11 1 0 -0.533882 -1.877570 0.664005 12 6 0 -2.425156 -1.482691 -0.298075 13 1 0 -2.158210 -1.929138 -1.257330 14 1 0 -3.102203 -0.651117 -0.490775 15 1 0 -2.969495 -2.230390 0.277075 16 8 0 1.691261 -0.727656 0.780445 17 8 0 2.069931 -1.439342 -0.398777 18 1 0 3.015368 -1.264632 -0.432635 19 8 0 -1.141695 1.186377 -0.593337 20 8 0 -1.527365 1.799280 0.487529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088123 0.000000 3 H 1.763581 1.089704 0.000000 4 H 1.765151 1.089449 1.774877 0.000000 5 C 2.153517 1.517507 2.162594 2.147352 0.000000 6 H 2.485318 2.153325 3.064385 2.487184 1.092209 7 C 2.821075 2.550717 2.798407 3.485756 1.534466 8 H 3.114667 2.757786 2.560489 3.753826 2.162942 9 C 4.232340 3.912853 4.216007 4.703145 2.561261 10 H 4.403209 4.197075 4.738785 4.865068 2.787459 11 H 4.706197 4.146226 4.364835 4.795746 2.732403 12 C 5.262003 5.086275 5.210219 5.998922 3.919835 13 H 5.470588 5.221077 5.114793 6.176312 4.219245 14 H 5.226896 5.277355 5.454979 6.245994 4.268254 15 H 6.227500 6.003467 6.176365 6.847440 4.715350 16 O 3.371405 2.443733 2.791394 2.652611 1.420126 17 O 3.882569 2.877413 2.650651 3.205810 2.316568 18 H 4.042843 2.968319 2.670258 3.005821 2.801490 19 O 2.597269 2.909182 3.252318 3.907921 2.428748 20 O 2.945234 3.412719 4.070321 4.205858 2.825686 6 7 8 9 10 6 H 0.000000 7 C 2.139571 0.000000 8 H 3.046000 1.090417 0.000000 9 C 2.772926 1.515458 2.159172 0.000000 10 H 2.552546 2.129767 3.045197 1.091300 0.000000 11 H 3.042121 2.109960 2.512528 1.089363 1.752341 12 C 4.202972 2.536314 2.743659 1.523047 2.163539 13 H 4.741769 2.795844 2.557697 2.168889 3.073550 14 H 4.453377 2.823051 3.097616 2.173178 2.523052 15 H 4.872318 3.475271 3.746163 2.160546 2.503662 16 O 1.959095 2.427979 2.791890 2.908501 3.216249 17 O 3.206153 2.818207 2.605216 3.389565 4.058317 18 H 3.632905 3.601023 3.381394 4.298959 4.888163 19 O 2.693836 1.460297 1.994885 2.451472 2.708630 20 O 2.553498 2.297567 3.148821 2.848107 2.571753 11 12 13 14 15 11 H 0.000000 12 C 2.158344 0.000000 13 H 2.516473 1.091212 0.000000 14 H 3.071478 1.089514 1.764105 0.000000 15 H 2.491267 1.089108 1.761629 1.761053 0.000000 16 O 2.507413 4.321826 4.518243 4.959753 4.922829 17 O 2.846294 4.496424 4.342141 5.232660 5.145712 18 H 3.765035 5.446555 5.280872 6.148533 6.103685 19 O 3.367213 2.976303 3.343744 2.688958 3.971495 20 O 3.812792 3.492068 4.164565 3.072725 4.285123 16 17 18 19 20 16 O 0.000000 17 O 1.428444 0.000000 18 H 1.874344 0.962040 0.000000 19 O 3.684622 4.152926 4.828503 0.000000 20 O 4.102531 4.920849 5.556140 1.301024 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.187588 2.349735 -0.503640 2 6 0 1.750445 1.427161 -0.376904 3 1 0 2.005347 1.046479 -1.365621 4 1 0 2.668050 1.657520 0.163315 5 6 0 0.934676 0.412956 0.403312 6 1 0 0.670101 0.816879 1.382988 7 6 0 -0.363711 0.001978 -0.303705 8 1 0 -0.140676 -0.349148 -1.311661 9 6 0 -1.187667 -1.019941 0.453521 10 1 0 -1.453316 -0.599050 1.424715 11 1 0 -0.539895 -1.874743 0.644351 12 6 0 -2.436086 -1.460258 -0.299636 13 1 0 -2.177470 -1.895508 -1.266290 14 1 0 -3.111097 -0.623656 -0.477113 15 1 0 -2.979480 -2.213077 0.269700 16 8 0 1.690573 -0.735121 0.760102 17 8 0 2.058348 -1.433226 -0.430630 18 1 0 3.004225 -1.261801 -0.468756 19 8 0 -1.143997 1.207306 -0.569796 20 8 0 -1.519839 1.807915 0.521385 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0712850 1.2645064 0.8980518 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 509.1918230682 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 = 509.1794785333 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000187 -0.000047 -0.000134 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862949981 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000014634 -0.000013229 0.000030825 2 6 0.000000875 -0.000010236 -0.000023841 3 1 -0.000031379 0.000014346 0.000073438 4 1 -0.000015731 -0.000025504 -0.000010494 5 6 0.000039762 0.000090235 -0.000099517 6 1 0.000027968 -0.000034990 -0.000117168 7 6 -0.000088011 0.000131014 0.000023556 8 1 0.000062770 -0.000037821 0.000111165 9 6 -0.000014375 -0.000058158 0.000012455 10 1 0.000015828 0.000006779 -0.000089091 11 1 0.000006834 0.000006233 -0.000033905 12 6 0.000025405 0.000006816 0.000001100 13 1 -0.000006010 0.000015302 0.000031314 14 1 0.000040991 -0.000014616 0.000015647 15 1 0.000015559 0.000006035 -0.000002104 16 8 0.000054704 -0.000087051 0.000164060 17 8 0.000064713 -0.000088092 -0.000157177 18 1 -0.000102368 0.000052276 0.000063753 19 8 0.000093711 -0.000270849 -0.000378892 20 8 -0.000205880 0.000311510 0.000384875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384875 RMS 0.000108812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000527133 RMS 0.000076187 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.01D-05 DEPred=-1.15D-05 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 4.13D-02 DXNew= 8.4853D-01 1.2376D-01 Trust test= 8.74D-01 RLast= 4.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.00322 0.00396 0.00431 0.00646 Eigenvalues --- 0.00678 0.01242 0.03510 0.03774 0.04156 Eigenvalues --- 0.04578 0.04668 0.04837 0.05439 0.05545 Eigenvalues --- 0.05629 0.05724 0.07704 0.07825 0.08431 Eigenvalues --- 0.12259 0.15681 0.15985 0.16000 0.16000 Eigenvalues --- 0.16014 0.16034 0.16232 0.17457 0.17546 Eigenvalues --- 0.19371 0.20558 0.22027 0.25663 0.27664 Eigenvalues --- 0.28883 0.29294 0.29822 0.31525 0.33710 Eigenvalues --- 0.34002 0.34052 0.34164 0.34179 0.34204 Eigenvalues --- 0.34221 0.34295 0.34330 0.35323 0.35524 Eigenvalues --- 0.37110 0.44786 0.51104 0.57432 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.70268691D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87219 0.10882 0.01899 Iteration 1 RMS(Cart)= 0.00145209 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05626 -0.00002 -0.00009 0.00009 0.00001 2.05626 R2 2.05924 -0.00008 -0.00013 0.00003 -0.00010 2.05914 R3 2.05876 -0.00002 -0.00011 0.00013 0.00002 2.05878 R4 2.86767 -0.00008 -0.00011 -0.00008 -0.00019 2.86749 R5 2.06398 -0.00012 -0.00007 -0.00020 -0.00027 2.06371 R6 2.89972 -0.00002 -0.00010 0.00006 -0.00004 2.89968 R7 2.68365 0.00013 -0.00007 0.00047 0.00040 2.68405 R8 2.06059 -0.00008 -0.00006 -0.00010 -0.00016 2.06043 R9 2.86380 -0.00006 -0.00011 -0.00002 -0.00013 2.86367 R10 2.75956 0.00009 0.00011 0.00008 0.00019 2.75975 R11 2.06226 -0.00008 -0.00010 -0.00003 -0.00013 2.06212 R12 2.05860 -0.00001 -0.00009 0.00015 0.00005 2.05865 R13 2.87814 -0.00009 -0.00007 -0.00019 -0.00025 2.87789 R14 2.06209 -0.00004 -0.00010 0.00008 -0.00002 2.06208 R15 2.05888 -0.00004 -0.00010 0.00007 -0.00003 2.05885 R16 2.05812 -0.00001 -0.00009 0.00013 0.00004 2.05815 R17 2.69937 0.00008 0.00014 0.00011 0.00026 2.69963 R18 1.81799 -0.00009 -0.00024 0.00028 0.00004 1.81804 R19 2.45858 0.00053 -0.00019 0.00118 0.00098 2.45956 A1 1.88758 0.00002 0.00015 -0.00010 0.00005 1.88763 A2 1.89037 0.00001 0.00001 0.00002 0.00004 1.89041 A3 1.92673 0.00000 0.00000 -0.00003 -0.00003 1.92670 A4 1.90367 0.00001 -0.00006 0.00015 0.00009 1.90376 A5 1.93774 -0.00002 -0.00014 0.00014 0.00000 1.93774 A6 1.91681 -0.00002 0.00003 -0.00018 -0.00015 1.91666 A7 1.92221 -0.00003 -0.00002 -0.00013 -0.00015 1.92206 A8 1.97901 0.00007 0.00015 0.00007 0.00022 1.97923 A9 1.96421 0.00001 0.00000 0.00014 0.00014 1.96435 A10 1.88322 -0.00001 -0.00019 0.00029 0.00010 1.88332 A11 1.77477 0.00001 -0.00005 0.00004 0.00000 1.77476 A12 1.92796 -0.00007 0.00007 -0.00040 -0.00033 1.92764 A13 1.91674 -0.00005 -0.00016 -0.00075 -0.00090 1.91584 A14 1.99373 -0.00007 0.00017 -0.00054 -0.00037 1.99336 A15 1.89127 0.00014 0.00010 0.00104 0.00114 1.89241 A16 1.93473 0.00002 -0.00013 -0.00042 -0.00055 1.93418 A17 1.77894 -0.00001 -0.00002 0.00033 0.00032 1.77926 A18 1.93598 -0.00002 0.00002 0.00046 0.00047 1.93645 A19 1.89331 -0.00003 -0.00006 -0.00015 -0.00021 1.89310 A20 1.86854 -0.00002 0.00003 -0.00016 -0.00013 1.86841 A21 1.97526 0.00003 0.00005 -0.00008 -0.00003 1.97523 A22 1.86658 0.00002 0.00000 0.00034 0.00034 1.86692 A23 1.93056 0.00000 0.00001 -0.00002 -0.00001 1.93055 A24 1.92536 -0.00001 -0.00003 0.00009 0.00005 1.92542 A25 1.93811 0.00000 -0.00004 0.00009 0.00005 1.93816 A26 1.94593 -0.00003 -0.00005 -0.00011 -0.00016 1.94577 A27 1.92869 -0.00001 0.00009 -0.00022 -0.00013 1.92856 A28 1.88474 0.00001 0.00001 0.00006 0.00006 1.88480 A29 1.88139 0.00000 0.00000 0.00006 0.00006 1.88145 A30 1.88263 0.00002 0.00000 0.00013 0.00013 1.88276 A31 1.89939 -0.00008 -0.00007 -0.00003 -0.00010 1.89928 A32 1.77123 -0.00016 -0.00019 -0.00055 -0.00073 1.77049 A33 1.96338 0.00024 0.00037 0.00007 0.00044 1.96382 D1 -1.02830 0.00001 -0.00041 0.00285 0.00244 -1.02586 D2 1.08379 0.00003 -0.00056 0.00317 0.00261 1.08640 D3 -2.99513 0.00000 -0.00034 0.00280 0.00246 -2.99267 D4 -3.12147 0.00000 -0.00051 0.00291 0.00240 -3.11908 D5 -1.00938 0.00002 -0.00067 0.00323 0.00257 -1.00681 D6 1.19488 -0.00001 -0.00044 0.00286 0.00242 1.19730 D7 1.05494 0.00001 -0.00037 0.00275 0.00238 1.05732 D8 -3.11615 0.00003 -0.00053 0.00307 0.00255 -3.11360 D9 -0.91189 0.00000 -0.00030 0.00270 0.00240 -0.90949 D10 0.94664 0.00004 -0.00056 0.00162 0.00106 0.94770 D11 3.13268 -0.00003 -0.00073 0.00005 -0.00068 3.13200 D12 -0.98288 0.00000 -0.00051 0.00106 0.00055 -0.98232 D13 3.08055 0.00005 -0.00062 0.00170 0.00108 3.08163 D14 -1.01660 -0.00003 -0.00079 0.00013 -0.00066 -1.01726 D15 1.15103 0.00001 -0.00057 0.00114 0.00057 1.15161 D16 -1.27668 0.00002 -0.00074 0.00171 0.00097 -1.27571 D17 0.90936 -0.00005 -0.00091 0.00014 -0.00077 0.90858 D18 3.07699 -0.00002 -0.00069 0.00115 0.00046 3.07745 D19 -1.14124 -0.00002 -0.00034 0.00083 0.00049 -1.14075 D20 3.08588 0.00000 -0.00028 0.00090 0.00061 3.08650 D21 1.09022 0.00003 -0.00007 0.00070 0.00063 1.09085 D22 1.04048 0.00008 0.00030 0.00087 0.00117 1.04165 D23 -0.96820 0.00008 0.00032 0.00063 0.00094 -0.96726 D24 -3.09335 0.00008 0.00031 0.00068 0.00099 -3.09236 D25 -3.06620 -0.00003 0.00011 -0.00089 -0.00078 -3.06697 D26 1.20831 -0.00004 0.00013 -0.00113 -0.00100 1.20731 D27 -0.91684 -0.00004 0.00012 -0.00108 -0.00096 -0.91780 D28 -1.10304 -0.00004 0.00002 -0.00046 -0.00044 -1.10349 D29 -3.11172 -0.00004 0.00004 -0.00070 -0.00067 -3.11239 D30 1.04631 -0.00004 0.00003 -0.00065 -0.00062 1.04569 D31 -1.11477 -0.00001 -0.00031 -0.00055 -0.00086 -1.11563 D32 -3.13590 0.00000 -0.00016 -0.00028 -0.00044 -3.13633 D33 1.08694 -0.00001 0.00000 -0.00018 -0.00018 1.08676 D34 1.02710 0.00000 0.00013 -0.00027 -0.00014 1.02696 D35 -1.07554 0.00000 0.00018 -0.00033 -0.00015 -1.07569 D36 3.11404 0.00000 0.00016 -0.00028 -0.00012 3.11392 D37 -3.12744 -0.00002 0.00010 -0.00053 -0.00043 -3.12788 D38 1.05310 -0.00001 0.00015 -0.00060 -0.00044 1.05265 D39 -1.04051 -0.00001 0.00013 -0.00055 -0.00041 -1.04092 D40 -1.06585 0.00001 0.00009 -0.00007 0.00001 -1.06583 D41 3.11469 0.00001 0.00014 -0.00014 0.00000 3.11469 D42 1.02109 0.00001 0.00012 -0.00008 0.00004 1.02112 D43 1.90594 -0.00004 -0.00268 -0.00069 -0.00336 1.90257 Item Value Threshold Converged? Maximum Force 0.000527 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.005745 0.001800 NO RMS Displacement 0.001452 0.001200 NO Predicted change in Energy=-1.137056D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.186863 2.339724 -0.523163 2 6 0 1.750945 1.419811 -0.383188 3 1 0 2.011793 1.028615 -1.366173 4 1 0 2.665188 1.658068 0.159325 5 6 0 0.933229 0.412775 0.404051 6 1 0 0.660744 0.828116 1.376602 7 6 0 -0.358874 -0.011744 -0.306425 8 1 0 -0.126722 -0.375662 -1.307670 9 6 0 -1.183540 -1.027525 0.458111 10 1 0 -1.457883 -0.595171 1.421744 11 1 0 -0.533225 -1.876841 0.664327 12 6 0 -2.424560 -1.483055 -0.297949 13 1 0 -2.157295 -1.929375 -1.257164 14 1 0 -3.101952 -0.651785 -0.490661 15 1 0 -2.968461 -2.231044 0.277275 16 8 0 1.690379 -0.728441 0.780504 17 8 0 2.069124 -1.439851 -0.399027 18 1 0 3.014113 -1.262731 -0.433562 19 8 0 -1.142382 1.186542 -0.594502 20 8 0 -1.529727 1.800489 0.485801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088127 0.000000 3 H 1.763571 1.089649 0.000000 4 H 1.765188 1.089462 1.774903 0.000000 5 C 2.153414 1.517408 2.162465 2.147167 0.000000 6 H 2.484123 2.153021 3.064041 2.487645 1.092067 7 C 2.822354 2.550800 2.797406 3.485706 1.534446 8 H 3.116774 2.757539 2.559036 3.752718 2.162202 9 C 4.233211 3.912600 4.214959 4.702594 2.560878 10 H 4.403516 4.196964 4.737912 4.865233 2.787305 11 H 4.706194 4.145195 4.363683 4.793793 2.731405 12 C 5.263719 5.086132 5.208726 5.998441 3.919404 13 H 5.472418 5.220653 5.113011 6.175154 4.218606 14 H 5.229161 5.277658 5.453500 6.246423 4.268077 15 H 6.228912 6.003145 6.174887 6.846686 4.714768 16 O 3.371456 2.443939 2.792629 2.651706 1.420340 17 O 3.883166 2.877352 2.651788 3.203771 2.316768 18 H 4.040365 2.965495 2.669208 3.000722 2.799820 19 O 2.600058 2.910396 3.251036 3.910010 2.429812 20 O 2.947650 3.415093 4.070376 4.210009 2.828177 6 7 8 9 10 6 H 0.000000 7 C 2.139525 0.000000 8 H 3.045407 1.090332 0.000000 9 C 2.772799 1.515387 2.158650 0.000000 10 H 2.552717 2.129500 3.044646 1.091229 0.000000 11 H 3.041331 2.109821 2.511485 1.089391 1.752527 12 C 4.202944 2.536116 2.743340 1.522914 2.163365 13 H 4.741500 2.795627 2.557304 2.168802 3.073406 14 H 4.453612 2.822777 3.097700 2.172937 2.522590 15 H 4.872177 3.475045 3.745661 2.160348 2.503545 16 O 1.959171 2.427861 2.790480 2.907370 3.215665 17 O 3.206254 2.818376 2.603819 3.388882 4.058136 18 H 3.631347 3.599746 3.378727 4.297754 4.887385 19 O 2.695364 1.460398 1.995158 2.451893 2.709112 20 O 2.556795 2.298414 3.149697 2.849259 2.573002 11 12 13 14 15 11 H 0.000000 12 C 2.158285 0.000000 13 H 2.516444 1.091204 0.000000 14 H 3.071339 1.089499 1.764127 0.000000 15 H 2.491113 1.089128 1.761675 1.761138 0.000000 16 O 2.505341 4.320327 4.516517 4.958646 4.920960 17 O 2.844979 4.495029 4.340352 5.231585 5.143991 18 H 3.763788 5.444823 5.278843 6.146769 6.101976 19 O 3.367498 2.976353 3.343368 2.688893 3.971707 20 O 3.814138 3.492371 4.164571 3.072298 4.285639 16 17 18 19 20 16 O 0.000000 17 O 1.428582 0.000000 18 H 1.873951 0.962064 0.000000 19 O 3.685422 4.153303 4.827141 0.000000 20 O 4.105048 4.922850 5.556529 1.301545 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.188259 2.351516 -0.500179 2 6 0 1.750268 1.428063 -0.376078 3 1 0 2.003033 1.048848 -1.365847 4 1 0 2.669015 1.656324 0.163114 5 6 0 0.934705 0.413496 0.403689 6 1 0 0.670312 0.817027 1.383419 7 6 0 -0.363663 0.002381 -0.303239 8 1 0 -0.139630 -0.349229 -1.310712 9 6 0 -1.186361 -1.020612 0.453762 10 1 0 -1.452618 -0.599949 1.424809 11 1 0 -0.537431 -1.874612 0.644414 12 6 0 -2.434065 -1.462306 -0.299503 13 1 0 -2.174900 -1.896970 -1.266264 14 1 0 -3.110037 -0.626440 -0.476697 15 1 0 -2.976434 -2.215968 0.269732 16 8 0 1.690684 -0.734932 0.760028 17 8 0 2.058932 -1.432154 -0.431241 18 1 0 3.004236 -1.257621 -0.470041 19 8 0 -1.145200 1.206809 -0.570288 20 8 0 -1.523053 1.807895 0.520558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0707809 1.2643848 0.8978741 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 509.1503642286 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 = 509.1380165259 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 0.000033 -0.000345 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862951181 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005559 -0.000019053 0.000025131 2 6 0.000013477 -0.000013010 -0.000013781 3 1 -0.000007461 0.000015442 0.000036330 4 1 -0.000018040 -0.000008660 -0.000018800 5 6 -0.000022824 0.000079053 -0.000044902 6 1 0.000012872 -0.000006944 -0.000013959 7 6 -0.000046361 0.000080375 0.000020579 8 1 0.000010215 0.000009689 0.000009336 9 6 -0.000015930 -0.000010314 0.000014451 10 1 0.000000314 -0.000010039 -0.000023939 11 1 -0.000021362 0.000033116 -0.000017319 12 6 -0.000021123 -0.000017275 0.000008613 13 1 -0.000006856 0.000012425 0.000027236 14 1 0.000019918 -0.000021677 0.000006616 15 1 0.000005847 0.000015531 -0.000021532 16 8 -0.000016752 -0.000001961 0.000040982 17 8 0.000128715 0.000005847 -0.000033842 18 1 -0.000107878 -0.000017491 -0.000005498 19 8 0.000075032 -0.000124758 -0.000022188 20 8 0.000012639 -0.000000295 0.000026486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128715 RMS 0.000037235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150253 RMS 0.000024437 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.20D-06 DEPred=-1.14D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.31D-03 DXNew= 8.4853D-01 2.7944D-02 Trust test= 1.06D+00 RLast= 9.31D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00322 0.00362 0.00431 0.00652 Eigenvalues --- 0.00678 0.01227 0.03512 0.03804 0.04245 Eigenvalues --- 0.04557 0.04651 0.04841 0.05442 0.05546 Eigenvalues --- 0.05627 0.05724 0.07701 0.07811 0.08434 Eigenvalues --- 0.12257 0.15625 0.15935 0.16000 0.16002 Eigenvalues --- 0.16015 0.16103 0.16319 0.17465 0.17491 Eigenvalues --- 0.19988 0.20382 0.22060 0.25503 0.27763 Eigenvalues --- 0.28937 0.29288 0.29821 0.31437 0.33671 Eigenvalues --- 0.33997 0.34051 0.34163 0.34175 0.34215 Eigenvalues --- 0.34224 0.34319 0.34331 0.35145 0.36343 Eigenvalues --- 0.36998 0.45323 0.53480 0.57348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.09338481D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05705 -0.05178 0.00005 -0.00532 Iteration 1 RMS(Cart)= 0.00267639 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05626 -0.00002 0.00001 -0.00005 -0.00004 2.05622 R2 2.05914 -0.00004 0.00001 -0.00011 -0.00010 2.05904 R3 2.05878 -0.00003 0.00001 -0.00005 -0.00003 2.05875 R4 2.86749 -0.00004 0.00001 -0.00012 -0.00011 2.86737 R5 2.06371 -0.00002 -0.00001 -0.00010 -0.00011 2.06360 R6 2.89968 -0.00001 0.00002 -0.00001 0.00001 2.89969 R7 2.68405 0.00001 0.00002 0.00016 0.00018 2.68423 R8 2.06043 -0.00001 0.00000 -0.00005 -0.00005 2.06038 R9 2.86367 0.00002 0.00001 0.00007 0.00009 2.86375 R10 2.75975 -0.00015 0.00000 -0.00047 -0.00047 2.75928 R11 2.06212 -0.00003 0.00000 -0.00008 -0.00008 2.06205 R12 2.05865 -0.00004 0.00001 -0.00010 -0.00008 2.05857 R13 2.87789 -0.00001 0.00000 -0.00006 -0.00005 2.87784 R14 2.06208 -0.00003 0.00001 -0.00007 -0.00006 2.06201 R15 2.05885 -0.00003 0.00001 -0.00008 -0.00007 2.05879 R16 2.05815 -0.00003 0.00001 -0.00005 -0.00003 2.05812 R17 2.69963 0.00004 -0.00001 0.00008 0.00007 2.69970 R18 1.81804 -0.00011 0.00002 -0.00015 -0.00012 1.81791 R19 2.45956 0.00002 0.00007 0.00028 0.00034 2.45990 A1 1.88763 0.00001 -0.00001 0.00007 0.00006 1.88769 A2 1.89041 0.00000 0.00000 -0.00003 -0.00003 1.89037 A3 1.92670 -0.00002 0.00000 -0.00016 -0.00016 1.92654 A4 1.90376 -0.00001 0.00000 0.00002 0.00002 1.90378 A5 1.93774 0.00001 0.00001 0.00012 0.00013 1.93787 A6 1.91666 0.00001 -0.00001 -0.00001 -0.00002 1.91664 A7 1.92206 -0.00001 0.00000 -0.00016 -0.00015 1.92190 A8 1.97923 0.00002 0.00000 0.00014 0.00014 1.97937 A9 1.96435 0.00000 0.00000 0.00000 0.00001 1.96435 A10 1.88332 0.00000 0.00003 0.00013 0.00016 1.88347 A11 1.77476 0.00001 0.00000 0.00001 0.00001 1.77477 A12 1.92764 -0.00001 -0.00003 -0.00014 -0.00017 1.92747 A13 1.91584 -0.00002 -0.00004 -0.00029 -0.00033 1.91551 A14 1.99336 0.00003 -0.00003 0.00008 0.00004 1.99340 A15 1.89241 -0.00002 0.00006 0.00014 0.00020 1.89261 A16 1.93418 0.00000 -0.00002 -0.00001 -0.00003 1.93414 A17 1.77926 0.00000 0.00002 -0.00002 0.00000 1.77926 A18 1.93645 -0.00001 0.00003 0.00008 0.00011 1.93656 A19 1.89310 0.00000 0.00000 -0.00002 -0.00002 1.89308 A20 1.86841 -0.00001 -0.00001 -0.00013 -0.00014 1.86826 A21 1.97523 0.00003 0.00000 0.00012 0.00012 1.97535 A22 1.86692 0.00001 0.00001 0.00012 0.00013 1.86705 A23 1.93055 -0.00001 0.00000 -0.00007 -0.00007 1.93048 A24 1.92542 -0.00001 0.00000 -0.00002 -0.00002 1.92540 A25 1.93816 0.00000 0.00001 -0.00001 0.00000 1.93816 A26 1.94577 -0.00001 0.00000 -0.00006 -0.00006 1.94571 A27 1.92856 0.00002 -0.00001 0.00008 0.00007 1.92863 A28 1.88480 0.00000 0.00000 -0.00001 -0.00001 1.88479 A29 1.88145 -0.00001 0.00000 -0.00002 -0.00002 1.88143 A30 1.88276 0.00000 0.00000 0.00001 0.00002 1.88277 A31 1.89928 -0.00001 -0.00002 0.00007 0.00005 1.89934 A32 1.77049 0.00001 -0.00003 0.00010 0.00007 1.77056 A33 1.96382 -0.00005 0.00001 -0.00015 -0.00014 1.96367 D1 -1.02586 0.00000 0.00016 0.00190 0.00206 -1.02380 D2 1.08640 0.00001 0.00020 0.00205 0.00225 1.08865 D3 -2.99267 0.00001 0.00016 0.00198 0.00214 -2.99053 D4 -3.11908 0.00000 0.00016 0.00185 0.00201 -3.11707 D5 -1.00681 0.00001 0.00020 0.00200 0.00220 -1.00462 D6 1.19730 0.00000 0.00016 0.00193 0.00209 1.19939 D7 1.05732 0.00000 0.00015 0.00176 0.00191 1.05923 D8 -3.11360 0.00001 0.00019 0.00190 0.00209 -3.11151 D9 -0.90949 0.00000 0.00015 0.00184 0.00199 -0.90750 D10 0.94770 0.00000 0.00007 0.00359 0.00367 0.95137 D11 3.13200 0.00001 -0.00002 0.00341 0.00339 3.13539 D12 -0.98232 0.00001 0.00004 0.00368 0.00372 -0.97860 D13 3.08163 0.00000 0.00010 0.00358 0.00367 3.08531 D14 -1.01726 0.00001 0.00000 0.00340 0.00340 -1.01386 D15 1.15161 0.00001 0.00006 0.00367 0.00373 1.15534 D16 -1.27571 0.00000 0.00009 0.00359 0.00368 -1.27203 D17 0.90858 0.00001 0.00000 0.00341 0.00341 0.91199 D18 3.07745 0.00001 0.00005 0.00368 0.00374 3.08119 D19 -1.14075 0.00000 0.00005 0.00075 0.00081 -1.13994 D20 3.08650 0.00001 0.00005 0.00093 0.00098 3.08748 D21 1.09085 0.00001 0.00004 0.00083 0.00087 1.09171 D22 1.04165 0.00000 0.00004 -0.00006 -0.00002 1.04163 D23 -0.96726 0.00000 0.00004 -0.00012 -0.00009 -0.96734 D24 -3.09236 0.00000 0.00004 -0.00008 -0.00004 -3.09240 D25 -3.06697 0.00000 -0.00006 -0.00039 -0.00045 -3.06742 D26 1.20731 0.00000 -0.00006 -0.00045 -0.00052 1.20679 D27 -0.91780 0.00000 -0.00006 -0.00042 -0.00048 -0.91827 D28 -1.10349 0.00000 -0.00003 -0.00037 -0.00040 -1.10389 D29 -3.11239 0.00000 -0.00004 -0.00043 -0.00047 -3.11286 D30 1.04569 0.00000 -0.00003 -0.00040 -0.00043 1.04526 D31 -1.11563 -0.00001 -0.00003 0.00102 0.00099 -1.11464 D32 -3.13633 0.00001 -0.00002 0.00130 0.00128 -3.13505 D33 1.08676 0.00002 -0.00001 0.00128 0.00127 1.08802 D34 1.02696 0.00000 -0.00003 -0.00020 -0.00023 1.02674 D35 -1.07569 0.00000 -0.00003 -0.00014 -0.00017 -1.07587 D36 3.11392 0.00000 -0.00003 -0.00018 -0.00020 3.11372 D37 -3.12788 0.00000 -0.00003 -0.00019 -0.00022 -3.12810 D38 1.05265 0.00000 -0.00004 -0.00013 -0.00017 1.05249 D39 -1.04092 0.00000 -0.00003 -0.00016 -0.00020 -1.04112 D40 -1.06583 0.00000 -0.00001 -0.00010 -0.00012 -1.06595 D41 3.11469 0.00000 -0.00002 -0.00005 -0.00006 3.11463 D42 1.02112 0.00000 -0.00001 -0.00008 -0.00009 1.02103 D43 1.90257 -0.00001 -0.00053 -0.00237 -0.00290 1.89967 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.009057 0.001800 NO RMS Displacement 0.002676 0.001200 NO Predicted change in Energy=-2.756364D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.186304 2.340504 -0.518370 2 6 0 1.750317 1.420084 -0.381651 3 1 0 2.009610 1.031368 -1.365970 4 1 0 2.665388 1.656680 0.160156 5 6 0 0.933384 0.411466 0.404260 6 1 0 0.660872 0.825391 1.377343 7 6 0 -0.358474 -0.013204 -0.306577 8 1 0 -0.125420 -0.379116 -1.306856 9 6 0 -1.184620 -1.027133 0.458909 10 1 0 -1.459395 -0.593023 1.421582 11 1 0 -0.535092 -1.876568 0.666877 12 6 0 -2.425418 -1.482945 -0.297287 13 1 0 -2.157822 -1.930823 -1.255645 14 1 0 -3.102049 -0.651488 -0.491662 15 1 0 -2.970245 -2.229712 0.278614 16 8 0 1.691383 -0.729828 0.779123 17 8 0 2.071465 -1.438860 -0.401452 18 1 0 3.015778 -1.258650 -0.436671 19 8 0 -1.140683 1.184889 -0.597714 20 8 0 -1.527528 1.801885 0.481247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088107 0.000000 3 H 1.763546 1.089595 0.000000 4 H 1.765136 1.089444 1.774858 0.000000 5 C 2.153231 1.517348 2.162465 2.147087 0.000000 6 H 2.483017 2.152814 3.063868 2.488106 1.092010 7 C 2.823320 2.550872 2.796652 3.485698 1.534448 8 H 3.120683 2.758897 2.559553 3.753025 2.161945 9 C 4.232887 3.912706 4.215533 4.702623 2.560956 10 H 4.400990 4.196010 4.737414 4.864791 2.787353 11 H 4.706561 4.146133 4.366242 4.794129 2.731390 12 C 5.264236 5.086400 5.208966 5.998567 3.919505 13 H 5.474577 5.221685 5.114121 6.175599 4.218668 14 H 5.229025 5.277212 5.452107 6.246266 4.268169 15 H 6.228882 6.003389 6.175618 6.846783 4.714863 16 O 3.371280 2.443970 2.793654 2.650891 1.420435 17 O 3.883398 2.876993 2.652575 3.201643 2.316918 18 H 4.038263 2.963112 2.668363 2.996352 2.798717 19 O 2.599347 2.908587 3.246248 3.909364 2.429792 20 O 2.941807 3.410958 4.064142 4.207699 2.827593 6 7 8 9 10 6 H 0.000000 7 C 2.139601 0.000000 8 H 3.045327 1.090304 0.000000 9 C 2.771499 1.515434 2.158647 0.000000 10 H 2.551350 2.129496 3.044605 1.091188 0.000000 11 H 3.039025 2.109724 2.511138 1.089347 1.752543 12 C 4.202141 2.536235 2.743658 1.522885 2.163255 13 H 4.740714 2.795648 2.557553 2.168749 3.073280 14 H 4.453530 2.822918 3.098233 2.172839 2.522347 15 H 4.870921 3.475156 3.745858 2.160362 2.503557 16 O 1.959216 2.427799 2.788383 2.909007 3.218521 17 O 3.206356 2.818883 2.601753 3.392909 4.062742 18 H 3.630352 3.599116 3.376082 4.301047 4.891149 19 O 2.697348 1.460150 1.994932 2.451821 2.709263 20 O 2.558441 2.298239 3.149600 2.849812 2.573802 11 12 13 14 15 11 H 0.000000 12 C 2.158214 0.000000 13 H 2.516404 1.091170 0.000000 14 H 3.071206 1.089464 1.764067 0.000000 15 H 2.491071 1.089109 1.761623 1.761105 0.000000 16 O 2.506951 4.321331 4.516531 4.959639 4.922494 17 O 2.850799 4.498306 4.342643 5.233865 5.148474 18 H 3.769392 5.447601 5.280973 6.148128 6.106314 19 O 3.367262 2.976263 3.342919 2.688956 3.971745 20 O 3.814500 3.493198 4.164994 3.073225 4.286756 16 17 18 19 20 16 O 0.000000 17 O 1.428617 0.000000 18 H 1.873987 0.961999 0.000000 19 O 3.685433 4.152165 4.824208 0.000000 20 O 4.106055 4.922839 5.554375 1.301725 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.187843 2.352341 -0.493286 2 6 0 1.749494 1.428186 -0.373022 3 1 0 2.000480 1.051949 -1.364318 4 1 0 2.669185 1.654214 0.165464 5 6 0 0.934476 0.411865 0.404915 6 1 0 0.670282 0.813508 1.385410 7 6 0 -0.363851 0.001390 -0.302466 8 1 0 -0.139132 -0.351738 -1.309226 9 6 0 -1.188243 -1.019932 0.455041 10 1 0 -1.454701 -0.597957 1.425417 11 1 0 -0.540326 -1.874374 0.646903 12 6 0 -2.435943 -1.461110 -0.298475 13 1 0 -2.176682 -1.896885 -1.264672 14 1 0 -3.110930 -0.624735 -0.476798 15 1 0 -2.979395 -2.213709 0.271098 16 8 0 1.690983 -0.737048 0.758936 17 8 0 2.060230 -1.431332 -0.433781 18 1 0 3.004913 -1.253962 -0.473224 19 8 0 -1.143776 1.206046 -0.571831 20 8 0 -1.520828 1.809704 0.518085 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0710461 1.2641311 0.8977246 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 509.1427945636 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 = 509.1304453850 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000093 0.000002 0.000198 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862951475 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000018999 -0.000010655 0.000011656 2 6 -0.000001734 0.000010825 -0.000017530 3 1 0.000003473 0.000007830 0.000002803 4 1 -0.000008448 -0.000008554 -0.000004019 5 6 -0.000016668 0.000022156 -0.000009709 6 1 0.000012795 0.000000128 0.000021359 7 6 -0.000005874 0.000046807 -0.000001440 8 1 0.000011554 -0.000006445 -0.000009447 9 6 0.000002918 0.000021727 -0.000004574 10 1 -0.000002989 -0.000000822 0.000006166 11 1 0.000007077 0.000005765 0.000002991 12 6 -0.000011667 -0.000014624 0.000000619 13 1 -0.000002789 0.000003311 0.000007435 14 1 0.000003507 -0.000006468 0.000001072 15 1 0.000004006 0.000009828 -0.000009667 16 8 -0.000038898 -0.000004120 -0.000014438 17 8 0.000041260 0.000011154 0.000003360 18 1 -0.000033454 -0.000012265 -0.000002509 19 8 -0.000020980 -0.000010617 0.000101986 20 8 0.000037911 -0.000064962 -0.000086115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101986 RMS 0.000024311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113944 RMS 0.000019232 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.94D-07 DEPred=-2.76D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.32D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00321 0.00339 0.00447 0.00673 Eigenvalues --- 0.00698 0.01206 0.03509 0.03764 0.04249 Eigenvalues --- 0.04593 0.04734 0.04891 0.05442 0.05545 Eigenvalues --- 0.05643 0.05714 0.07700 0.07832 0.08438 Eigenvalues --- 0.12241 0.15715 0.15932 0.16000 0.16009 Eigenvalues --- 0.16030 0.16120 0.16351 0.17176 0.17478 Eigenvalues --- 0.19856 0.20371 0.22194 0.25756 0.27744 Eigenvalues --- 0.28999 0.29334 0.30105 0.31671 0.33820 Eigenvalues --- 0.33982 0.34051 0.34156 0.34165 0.34195 Eigenvalues --- 0.34223 0.34306 0.34420 0.34911 0.36130 Eigenvalues --- 0.36868 0.45313 0.52711 0.64863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.42946711D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02463 0.07196 -0.07978 -0.01342 -0.00339 Iteration 1 RMS(Cart)= 0.00106921 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05622 -0.00002 0.00001 -0.00008 -0.00006 2.05616 R2 2.05904 0.00000 0.00001 -0.00005 -0.00004 2.05899 R3 2.05875 -0.00001 0.00002 -0.00005 -0.00003 2.05872 R4 2.86737 0.00001 0.00000 0.00000 0.00000 2.86737 R5 2.06360 0.00002 -0.00002 0.00000 -0.00001 2.06359 R6 2.89969 -0.00002 0.00001 -0.00005 -0.00004 2.89965 R7 2.68423 -0.00002 0.00005 0.00001 0.00006 2.68429 R8 2.06038 0.00001 -0.00001 0.00002 0.00001 2.06039 R9 2.86375 -0.00001 0.00001 0.00000 0.00001 2.86377 R10 2.75928 -0.00007 -0.00001 -0.00040 -0.00041 2.75887 R11 2.06205 0.00001 0.00000 -0.00001 -0.00001 2.06203 R12 2.05857 0.00000 0.00002 -0.00004 -0.00002 2.05855 R13 2.87784 0.00001 -0.00001 0.00001 0.00000 2.87783 R14 2.06201 -0.00001 0.00001 -0.00005 -0.00004 2.06197 R15 2.05879 -0.00001 0.00001 -0.00005 -0.00004 2.05875 R16 2.05812 -0.00001 0.00002 -0.00006 -0.00004 2.05808 R17 2.69970 0.00000 0.00000 -0.00005 -0.00005 2.69965 R18 1.81791 -0.00004 0.00004 -0.00012 -0.00008 1.81783 R19 2.45990 -0.00011 0.00013 -0.00011 0.00002 2.45993 A1 1.88769 0.00000 -0.00002 0.00006 0.00005 1.88773 A2 1.89037 0.00000 0.00000 -0.00007 -0.00007 1.89030 A3 1.92654 0.00001 -0.00001 0.00001 0.00000 1.92654 A4 1.90378 0.00000 0.00002 -0.00003 -0.00002 1.90376 A5 1.93787 0.00001 0.00002 0.00015 0.00017 1.93804 A6 1.91664 -0.00001 -0.00002 -0.00011 -0.00013 1.91651 A7 1.92190 -0.00001 -0.00001 0.00001 0.00000 1.92190 A8 1.97937 0.00004 0.00000 0.00024 0.00024 1.97961 A9 1.96435 0.00001 0.00001 -0.00001 0.00000 1.96435 A10 1.88347 0.00001 0.00004 0.00027 0.00031 1.88378 A11 1.77477 0.00000 0.00000 -0.00011 -0.00011 1.77466 A12 1.92747 -0.00005 -0.00005 -0.00041 -0.00046 1.92701 A13 1.91551 -0.00001 -0.00007 -0.00019 -0.00027 1.91524 A14 1.99340 -0.00002 -0.00006 -0.00013 -0.00019 1.99321 A15 1.89261 0.00004 0.00010 0.00028 0.00038 1.89300 A16 1.93414 0.00002 -0.00004 0.00002 -0.00002 1.93412 A17 1.77926 0.00000 0.00003 0.00016 0.00019 1.77945 A18 1.93656 -0.00002 0.00005 -0.00010 -0.00005 1.93651 A19 1.89308 0.00000 -0.00001 0.00002 0.00001 1.89309 A20 1.86826 -0.00001 -0.00002 -0.00013 -0.00015 1.86811 A21 1.97535 0.00001 -0.00001 0.00010 0.00010 1.97545 A22 1.86705 0.00000 0.00003 0.00000 0.00004 1.86708 A23 1.93048 0.00000 0.00000 -0.00001 -0.00002 1.93046 A24 1.92540 0.00000 0.00001 0.00000 0.00001 1.92541 A25 1.93816 0.00000 0.00001 -0.00001 0.00001 1.93817 A26 1.94571 0.00000 -0.00001 -0.00002 -0.00003 1.94568 A27 1.92863 0.00001 -0.00002 0.00007 0.00005 1.92868 A28 1.88479 0.00000 0.00000 -0.00002 -0.00001 1.88478 A29 1.88143 0.00000 0.00000 -0.00002 -0.00001 1.88142 A30 1.88277 0.00000 0.00001 -0.00002 0.00000 1.88277 A31 1.89934 0.00001 0.00000 0.00011 0.00011 1.89945 A32 1.77056 0.00001 -0.00004 0.00015 0.00011 1.77067 A33 1.96367 -0.00003 -0.00001 -0.00014 -0.00015 1.96352 D1 -1.02380 0.00000 0.00034 0.00144 0.00178 -1.02202 D2 1.08865 0.00003 0.00039 0.00196 0.00234 1.09099 D3 -2.99053 0.00000 0.00034 0.00158 0.00191 -2.98862 D4 -3.11707 -0.00001 0.00035 0.00126 0.00161 -3.11546 D5 -1.00462 0.00002 0.00039 0.00178 0.00217 -1.00244 D6 1.19939 -0.00001 0.00034 0.00140 0.00174 1.20113 D7 1.05923 -0.00001 0.00033 0.00128 0.00161 1.06084 D8 -3.11151 0.00002 0.00037 0.00180 0.00217 -3.10934 D9 -0.90750 -0.00001 0.00032 0.00142 0.00174 -0.90576 D10 0.95137 0.00000 0.00026 0.00055 0.00081 0.95218 D11 3.13539 0.00000 0.00011 0.00032 0.00043 3.13582 D12 -0.97860 -0.00002 0.00021 0.00032 0.00053 -0.97807 D13 3.08531 0.00001 0.00028 0.00091 0.00119 3.08650 D14 -1.01386 0.00001 0.00013 0.00068 0.00081 -1.01305 D15 1.15534 0.00000 0.00022 0.00068 0.00091 1.15624 D16 -1.27203 0.00000 0.00028 0.00072 0.00100 -1.27103 D17 0.91199 0.00000 0.00013 0.00049 0.00062 0.91261 D18 3.08119 -0.00002 0.00023 0.00049 0.00072 3.08190 D19 -1.13994 -0.00001 0.00011 0.00050 0.00061 -1.13933 D20 3.08748 0.00000 0.00012 0.00055 0.00067 3.08815 D21 1.09171 0.00001 0.00009 0.00047 0.00056 1.09227 D22 1.04163 0.00001 0.00007 0.00061 0.00068 1.04231 D23 -0.96734 0.00001 0.00005 0.00066 0.00070 -0.96664 D24 -3.09240 0.00001 0.00005 0.00068 0.00073 -3.09167 D25 -3.06742 0.00000 -0.00010 0.00026 0.00016 -3.06727 D26 1.20679 0.00000 -0.00013 0.00031 0.00018 1.20697 D27 -0.91827 0.00000 -0.00012 0.00033 0.00021 -0.91806 D28 -1.10389 -0.00001 -0.00006 0.00041 0.00035 -1.10354 D29 -3.11286 0.00000 -0.00008 0.00046 0.00037 -3.11249 D30 1.04526 0.00000 -0.00007 0.00048 0.00040 1.04567 D31 -1.11464 0.00001 -0.00002 0.00013 0.00011 -1.11452 D32 -3.13505 0.00000 0.00001 0.00016 0.00017 -3.13488 D33 1.08802 -0.00001 0.00001 0.00010 0.00011 1.08814 D34 1.02674 0.00000 -0.00004 -0.00007 -0.00011 1.02663 D35 -1.07587 0.00000 -0.00005 -0.00004 -0.00008 -1.07595 D36 3.11372 0.00000 -0.00004 -0.00005 -0.00009 3.11363 D37 -3.12810 0.00000 -0.00006 0.00002 -0.00004 -3.12813 D38 1.05249 0.00000 -0.00007 0.00006 -0.00001 1.05248 D39 -1.04112 0.00000 -0.00006 0.00004 -0.00002 -1.04113 D40 -1.06595 0.00000 -0.00002 0.00002 0.00001 -1.06594 D41 3.11463 0.00000 -0.00002 0.00006 0.00004 3.11467 D42 1.02103 0.00000 -0.00002 0.00004 0.00003 1.02106 D43 1.89967 0.00001 -0.00013 -0.00003 -0.00016 1.89950 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004766 0.001800 NO RMS Displacement 0.001069 0.001200 YES Predicted change in Energy=-1.171325D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.187507 2.341529 -0.515848 2 6 0 1.750449 1.420177 -0.381275 3 1 0 2.008109 1.032685 -1.366479 4 1 0 2.666440 1.654772 0.159815 5 6 0 0.933230 0.411485 0.404239 6 1 0 0.661067 0.825001 1.377585 7 6 0 -0.358609 -0.013067 -0.306661 8 1 0 -0.125173 -0.379594 -1.306632 9 6 0 -1.184896 -1.026627 0.459174 10 1 0 -1.460200 -0.591906 1.421412 11 1 0 -0.535163 -1.875687 0.667980 12 6 0 -2.425255 -1.483371 -0.297177 13 1 0 -2.157157 -1.931823 -1.255102 14 1 0 -3.102038 -0.652265 -0.492400 15 1 0 -2.970094 -2.229889 0.278995 16 8 0 1.690874 -0.730277 0.778512 17 8 0 2.071362 -1.438544 -0.402362 18 1 0 3.015661 -1.258426 -0.437189 19 8 0 -1.140729 1.184645 -0.598512 20 8 0 -1.527628 1.802099 0.480183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088073 0.000000 3 H 1.763528 1.089571 0.000000 4 H 1.765049 1.089427 1.774814 0.000000 5 C 2.153204 1.517346 2.162567 2.146980 0.000000 6 H 2.482354 2.152806 3.063909 2.488574 1.092003 7 C 2.824599 2.551055 2.796098 3.485715 1.534428 8 H 3.122976 2.759243 2.559103 3.752628 2.161736 9 C 4.233609 3.912730 4.215336 4.702372 2.560789 10 H 4.400950 4.196001 4.737172 4.865012 2.787461 11 H 4.706799 4.145803 4.366450 4.792978 2.730731 12 C 5.265902 5.086666 5.208518 5.998511 3.919424 13 H 5.476752 5.221960 5.113722 6.175171 4.218411 14 H 5.231018 5.277688 5.451300 6.246850 4.268362 15 H 6.230191 6.003538 6.175312 6.846554 4.714708 16 O 3.371162 2.443994 2.794577 2.650089 1.420466 17 O 3.883688 2.876755 2.653394 3.199807 2.317014 18 H 4.038317 2.962904 2.669818 2.994176 2.798771 19 O 2.601133 2.908879 3.244694 3.910321 2.429936 20 O 2.941942 3.410830 4.062461 4.208865 2.827613 6 7 8 9 10 6 H 0.000000 7 C 2.139809 0.000000 8 H 3.045364 1.090310 0.000000 9 C 2.771207 1.515440 2.158642 0.000000 10 H 2.551337 2.129505 3.044601 1.091181 0.000000 11 H 3.037799 2.109609 2.511072 1.089338 1.752554 12 C 4.202236 2.536318 2.743666 1.522882 2.163235 13 H 4.740623 2.795700 2.557544 2.168735 3.073248 14 H 4.454225 2.823026 3.098233 2.172803 2.522291 15 H 4.870789 3.475219 3.745848 2.160378 2.503575 16 O 1.959152 2.427421 2.787263 2.908583 3.218965 17 O 3.206365 2.818848 2.600740 3.393396 4.063850 18 H 3.630176 3.599118 3.375369 4.301381 4.892032 19 O 2.698290 1.459932 1.994901 2.451607 2.708927 20 O 2.559382 2.297946 3.149503 2.849490 2.573269 11 12 13 14 15 11 H 0.000000 12 C 2.158214 0.000000 13 H 2.516398 1.091149 0.000000 14 H 3.071171 1.089443 1.764025 0.000000 15 H 2.491115 1.089088 1.761579 1.761068 0.000000 16 O 2.505878 4.320506 4.515157 4.959164 4.921684 17 O 2.851438 4.498071 4.341758 5.233585 5.148471 18 H 3.769717 5.447364 5.280198 6.147904 6.106219 19 O 3.366949 2.976428 3.343144 2.689281 3.971856 20 O 3.813969 3.493470 4.165296 3.073855 4.286970 16 17 18 19 20 16 O 0.000000 17 O 1.428592 0.000000 18 H 1.874014 0.961954 0.000000 19 O 3.685254 4.151762 4.823919 0.000000 20 O 4.106176 4.922741 5.554264 1.301738 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.189454 2.353207 -0.490289 2 6 0 1.749903 1.428082 -0.372205 3 1 0 1.999256 1.053115 -1.364368 4 1 0 2.670503 1.651979 0.165584 5 6 0 0.934444 0.411743 0.405240 6 1 0 0.670602 0.812945 1.386002 7 6 0 -0.363879 0.001577 -0.302284 8 1 0 -0.138774 -0.352139 -1.308758 9 6 0 -1.188561 -1.019329 0.455482 10 1 0 -1.455543 -0.596761 1.425447 11 1 0 -0.540539 -1.873494 0.648165 12 6 0 -2.435842 -1.461251 -0.298286 13 1 0 -2.176086 -1.897582 -1.264076 14 1 0 -3.110885 -0.625126 -0.477442 15 1 0 -2.979415 -2.213575 0.271493 16 8 0 1.690442 -0.737737 0.758635 17 8 0 2.060069 -1.431226 -0.434397 18 1 0 3.004763 -1.254060 -0.473397 19 8 0 -1.143571 1.205967 -0.572334 20 8 0 -1.520657 1.810067 0.517341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0710015 1.2642392 0.8977551 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 509.1515818418 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 = 509.1392325925 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000026 0.000059 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862951567 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002425 0.000005098 0.000001988 2 6 -0.000015258 0.000003662 -0.000007658 3 1 0.000005790 -0.000002875 -0.000005053 4 1 0.000002371 -0.000001445 0.000004741 5 6 0.000001566 -0.000020396 -0.000013817 6 1 -0.000001223 0.000004912 0.000017465 7 6 0.000008306 -0.000003156 -0.000000762 8 1 -0.000001070 -0.000002350 -0.000012306 9 6 0.000008695 -0.000006014 -0.000007115 10 1 -0.000000481 0.000002230 0.000009188 11 1 -0.000003719 -0.000005907 0.000009945 12 6 0.000001689 -0.000000457 -0.000001993 13 1 0.000002050 -0.000002481 -0.000004502 14 1 -0.000007701 0.000005011 -0.000002448 15 1 -0.000000258 0.000001587 0.000001827 16 8 0.000011444 0.000006967 0.000009923 17 8 -0.000016602 -0.000002466 -0.000012789 18 1 0.000009402 0.000004644 0.000006056 19 8 -0.000032929 0.000053973 0.000095124 20 8 0.000030351 -0.000040536 -0.000087813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095124 RMS 0.000020953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101551 RMS 0.000012053 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -9.20D-08 DEPred=-1.17D-07 R= 7.86D-01 Trust test= 7.86D-01 RLast= 6.57D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00128 0.00323 0.00386 0.00443 0.00680 Eigenvalues --- 0.00697 0.01210 0.03528 0.03958 0.04253 Eigenvalues --- 0.04606 0.04834 0.04898 0.05444 0.05545 Eigenvalues --- 0.05615 0.05709 0.07693 0.07830 0.08463 Eigenvalues --- 0.12331 0.15779 0.15951 0.15999 0.16005 Eigenvalues --- 0.16027 0.16125 0.16448 0.17475 0.17965 Eigenvalues --- 0.20341 0.21954 0.22764 0.25808 0.27726 Eigenvalues --- 0.29064 0.29322 0.30274 0.31796 0.33860 Eigenvalues --- 0.34006 0.34063 0.34148 0.34179 0.34213 Eigenvalues --- 0.34241 0.34297 0.34514 0.35674 0.37034 Eigenvalues --- 0.37412 0.45307 0.52291 0.62293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.02766326D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90243 0.16034 -0.11437 0.04944 0.00215 Iteration 1 RMS(Cart)= 0.00057655 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05616 0.00001 0.00000 0.00000 0.00000 2.05616 R2 2.05899 0.00001 0.00000 0.00001 0.00001 2.05900 R3 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 R4 2.86737 0.00000 0.00000 0.00000 0.00000 2.86737 R5 2.06359 0.00002 0.00001 0.00003 0.00004 2.06362 R6 2.89965 0.00000 0.00001 -0.00003 -0.00002 2.89963 R7 2.68429 0.00000 -0.00002 0.00001 -0.00001 2.68429 R8 2.06039 0.00001 0.00000 0.00002 0.00003 2.06042 R9 2.86377 0.00001 0.00001 -0.00001 0.00001 2.86377 R10 2.75887 0.00001 0.00000 0.00000 0.00000 2.75887 R11 2.06203 0.00001 0.00000 0.00002 0.00002 2.06205 R12 2.05855 0.00000 -0.00001 0.00002 0.00001 2.05856 R13 2.87783 0.00001 0.00001 0.00000 0.00001 2.87784 R14 2.06197 0.00001 0.00000 0.00001 0.00001 2.06198 R15 2.05875 0.00001 0.00000 0.00002 0.00002 2.05876 R16 2.05808 0.00000 0.00000 -0.00001 -0.00001 2.05807 R17 2.69965 0.00000 0.00000 0.00000 0.00000 2.69965 R18 1.81783 0.00001 0.00000 0.00000 0.00000 1.81783 R19 2.45993 -0.00010 -0.00003 -0.00011 -0.00014 2.45978 A1 1.88773 0.00000 0.00000 0.00005 0.00005 1.88778 A2 1.89030 0.00000 0.00000 -0.00001 -0.00001 1.89029 A3 1.92654 0.00000 -0.00001 0.00003 0.00002 1.92656 A4 1.90376 0.00000 0.00000 -0.00001 -0.00002 1.90375 A5 1.93804 0.00000 -0.00001 0.00005 0.00004 1.93808 A6 1.91651 -0.00001 0.00002 -0.00009 -0.00007 1.91644 A7 1.92190 0.00000 0.00000 -0.00002 -0.00002 1.92188 A8 1.97961 -0.00001 -0.00002 0.00001 -0.00002 1.97960 A9 1.96435 0.00000 -0.00001 0.00002 0.00001 1.96437 A10 1.88378 0.00000 -0.00003 0.00007 0.00004 1.88383 A11 1.77466 0.00000 0.00001 -0.00003 -0.00002 1.77464 A12 1.92701 0.00001 0.00005 -0.00005 0.00000 1.92701 A13 1.91524 0.00000 0.00005 -0.00006 -0.00002 1.91522 A14 1.99321 0.00001 0.00004 -0.00003 0.00001 1.99322 A15 1.89300 -0.00001 -0.00008 0.00009 0.00001 1.89301 A16 1.93412 0.00000 0.00003 -0.00002 0.00000 1.93412 A17 1.77945 0.00000 -0.00003 0.00005 0.00001 1.77946 A18 1.93651 0.00000 -0.00001 -0.00001 -0.00002 1.93649 A19 1.89309 0.00000 0.00001 -0.00003 -0.00003 1.89307 A20 1.86811 0.00001 0.00001 0.00008 0.00009 1.86820 A21 1.97545 -0.00001 0.00000 -0.00004 -0.00004 1.97541 A22 1.86708 -0.00001 -0.00001 -0.00002 -0.00003 1.86705 A23 1.93046 0.00001 0.00000 0.00001 0.00000 1.93047 A24 1.92541 0.00000 -0.00001 0.00002 0.00001 1.92542 A25 1.93817 0.00000 0.00000 0.00000 -0.00001 1.93816 A26 1.94568 0.00000 0.00001 0.00002 0.00002 1.94571 A27 1.92868 0.00000 0.00001 -0.00002 -0.00001 1.92867 A28 1.88478 0.00000 0.00000 0.00000 0.00000 1.88478 A29 1.88142 0.00000 0.00000 0.00001 0.00001 1.88142 A30 1.88277 0.00000 -0.00001 -0.00001 -0.00001 1.88276 A31 1.89945 -0.00002 0.00000 -0.00005 -0.00005 1.89940 A32 1.77067 -0.00001 0.00003 -0.00012 -0.00009 1.77058 A33 1.96352 0.00002 -0.00001 0.00009 0.00008 1.96360 D1 -1.02202 0.00000 -0.00018 0.00032 0.00014 -1.02188 D2 1.09099 0.00000 -0.00023 0.00040 0.00017 1.09117 D3 -2.98862 0.00000 -0.00018 0.00036 0.00017 -2.98844 D4 -3.11546 0.00000 -0.00016 0.00021 0.00005 -3.11541 D5 -1.00244 -0.00001 -0.00022 0.00030 0.00008 -1.00236 D6 1.20113 0.00000 -0.00017 0.00025 0.00008 1.20121 D7 1.06084 0.00000 -0.00017 0.00026 0.00009 1.06093 D8 -3.10934 0.00000 -0.00022 0.00035 0.00013 -3.10921 D9 -0.90576 0.00000 -0.00017 0.00030 0.00013 -0.90563 D10 0.95218 0.00000 0.00009 0.00069 0.00078 0.95296 D11 3.13582 0.00001 0.00019 0.00058 0.00077 3.13659 D12 -0.97807 0.00000 0.00014 0.00062 0.00076 -0.97732 D13 3.08650 0.00000 0.00005 0.00073 0.00077 3.08727 D14 -1.01305 0.00000 0.00016 0.00062 0.00077 -1.01228 D15 1.15624 0.00000 0.00011 0.00065 0.00076 1.15700 D16 -1.27103 0.00000 0.00007 0.00070 0.00077 -1.27026 D17 0.91261 0.00001 0.00018 0.00059 0.00077 0.91337 D18 3.08190 0.00000 0.00013 0.00062 0.00075 3.08265 D19 -1.13933 0.00000 -0.00004 0.00011 0.00007 -1.13927 D20 3.08815 0.00000 -0.00004 0.00013 0.00009 3.08825 D21 1.09227 0.00000 -0.00003 0.00009 0.00006 1.09233 D22 1.04231 0.00000 -0.00012 0.00045 0.00033 1.04263 D23 -0.96664 0.00000 -0.00012 0.00045 0.00033 -0.96631 D24 -3.09167 0.00000 -0.00012 0.00040 0.00028 -3.09139 D25 -3.06727 0.00000 0.00000 0.00032 0.00031 -3.06695 D26 1.20697 0.00000 0.00000 0.00032 0.00032 1.20729 D27 -0.91806 0.00000 0.00000 0.00027 0.00027 -0.91779 D28 -1.10354 0.00000 -0.00004 0.00036 0.00032 -1.10322 D29 -3.11249 0.00000 -0.00003 0.00036 0.00033 -3.11216 D30 1.04567 0.00000 -0.00003 0.00031 0.00028 1.04594 D31 -1.11452 0.00000 0.00009 0.00027 0.00036 -1.11417 D32 -3.13488 0.00000 0.00008 0.00028 0.00036 -3.13452 D33 1.08814 0.00001 0.00008 0.00028 0.00036 1.08850 D34 1.02663 0.00000 0.00000 0.00021 0.00021 1.02684 D35 -1.07595 0.00000 0.00001 0.00020 0.00020 -1.07574 D36 3.11363 0.00000 0.00000 0.00021 0.00021 3.11384 D37 -3.12813 0.00000 0.00001 0.00014 0.00016 -3.12798 D38 1.05248 0.00000 0.00002 0.00013 0.00014 1.05262 D39 -1.04113 0.00000 0.00001 0.00014 0.00015 -1.04098 D40 -1.06594 0.00000 -0.00001 0.00013 0.00012 -1.06582 D41 3.11467 0.00000 -0.00001 0.00012 0.00011 3.11478 D42 1.02106 0.00000 -0.00001 0.00013 0.00012 1.02117 D43 1.89950 0.00000 -0.00007 0.00054 0.00047 1.89997 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001652 0.001800 YES RMS Displacement 0.000577 0.001200 YES Predicted change in Energy=-2.428011D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0881 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5173 -DE/DX = 0.0 ! ! R5 R(5,6) 1.092 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5344 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4205 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0903 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5154 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4599 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0912 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0893 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5229 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0911 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0894 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0891 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4286 -DE/DX = 0.0 ! ! R18 R(17,18) 0.962 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3017 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.1592 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3062 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3828 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0777 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0416 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.8081 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.1168 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.4234 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.5492 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.9328 -DE/DX = 0.0 ! ! A11 A(6,5,16) 101.6807 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.4095 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.7352 -DE/DX = 0.0 ! ! A14 A(5,7,9) 114.2027 -DE/DX = 0.0 ! ! A15 A(5,7,19) 108.4607 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.817 -DE/DX = 0.0 ! ! A17 A(8,7,19) 101.955 -DE/DX = 0.0 ! ! A18 A(9,7,19) 110.9539 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.4663 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.035 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.1848 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9761 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.6074 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.3179 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.0488 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.4795 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.5051 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.99 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.7973 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8748 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.8303 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.4519 -DE/DX = 0.0 ! ! A33 A(7,19,20) 112.5015 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -58.5575 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 62.5092 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -171.2352 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.5024 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -57.4357 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 68.8199 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 60.7814 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -178.1519 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -51.8962 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 54.556 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 179.6691 -DE/DX = 0.0 ! ! D12 D(2,5,7,19) -56.0396 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 176.8432 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -58.0436 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 66.2477 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -72.8245 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 52.2887 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 176.58 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -65.2789 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 176.9382 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 62.5827 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 59.7199 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -55.3843 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -177.1398 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -175.7415 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 69.1543 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -52.6012 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) -63.2281 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -178.3324 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 59.9122 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -63.8576 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -179.6154 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 62.3457 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 58.8213 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -61.6473 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) 178.3976 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -179.2289 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 60.3025 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -59.6526 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -61.0741 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 178.4573 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 58.5022 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 108.8336 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.187507 2.341529 -0.515848 2 6 0 1.750449 1.420177 -0.381275 3 1 0 2.008109 1.032685 -1.366479 4 1 0 2.666440 1.654772 0.159815 5 6 0 0.933230 0.411485 0.404239 6 1 0 0.661067 0.825001 1.377585 7 6 0 -0.358609 -0.013067 -0.306661 8 1 0 -0.125173 -0.379594 -1.306632 9 6 0 -1.184896 -1.026627 0.459174 10 1 0 -1.460200 -0.591906 1.421412 11 1 0 -0.535163 -1.875687 0.667980 12 6 0 -2.425255 -1.483371 -0.297177 13 1 0 -2.157157 -1.931823 -1.255102 14 1 0 -3.102038 -0.652265 -0.492400 15 1 0 -2.970094 -2.229889 0.278995 16 8 0 1.690874 -0.730277 0.778512 17 8 0 2.071362 -1.438544 -0.402362 18 1 0 3.015661 -1.258426 -0.437189 19 8 0 -1.140729 1.184645 -0.598512 20 8 0 -1.527628 1.802099 0.480183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088073 0.000000 3 H 1.763528 1.089571 0.000000 4 H 1.765049 1.089427 1.774814 0.000000 5 C 2.153204 1.517346 2.162567 2.146980 0.000000 6 H 2.482354 2.152806 3.063909 2.488574 1.092003 7 C 2.824599 2.551055 2.796098 3.485715 1.534428 8 H 3.122976 2.759243 2.559103 3.752628 2.161736 9 C 4.233609 3.912730 4.215336 4.702372 2.560789 10 H 4.400950 4.196001 4.737172 4.865012 2.787461 11 H 4.706799 4.145803 4.366450 4.792978 2.730731 12 C 5.265902 5.086666 5.208518 5.998511 3.919424 13 H 5.476752 5.221960 5.113722 6.175171 4.218411 14 H 5.231018 5.277688 5.451300 6.246850 4.268362 15 H 6.230191 6.003538 6.175312 6.846554 4.714708 16 O 3.371162 2.443994 2.794577 2.650089 1.420466 17 O 3.883688 2.876755 2.653394 3.199807 2.317014 18 H 4.038317 2.962904 2.669818 2.994176 2.798771 19 O 2.601133 2.908879 3.244694 3.910321 2.429936 20 O 2.941942 3.410830 4.062461 4.208865 2.827613 6 7 8 9 10 6 H 0.000000 7 C 2.139809 0.000000 8 H 3.045364 1.090310 0.000000 9 C 2.771207 1.515440 2.158642 0.000000 10 H 2.551337 2.129505 3.044601 1.091181 0.000000 11 H 3.037799 2.109609 2.511072 1.089338 1.752554 12 C 4.202236 2.536318 2.743666 1.522882 2.163235 13 H 4.740623 2.795700 2.557544 2.168735 3.073248 14 H 4.454225 2.823026 3.098233 2.172803 2.522291 15 H 4.870789 3.475219 3.745848 2.160378 2.503575 16 O 1.959152 2.427421 2.787263 2.908583 3.218965 17 O 3.206365 2.818848 2.600740 3.393396 4.063850 18 H 3.630176 3.599118 3.375369 4.301381 4.892032 19 O 2.698290 1.459932 1.994901 2.451607 2.708927 20 O 2.559382 2.297946 3.149503 2.849490 2.573269 11 12 13 14 15 11 H 0.000000 12 C 2.158214 0.000000 13 H 2.516398 1.091149 0.000000 14 H 3.071171 1.089443 1.764025 0.000000 15 H 2.491115 1.089088 1.761579 1.761068 0.000000 16 O 2.505878 4.320506 4.515157 4.959164 4.921684 17 O 2.851438 4.498071 4.341758 5.233585 5.148471 18 H 3.769717 5.447364 5.280198 6.147904 6.106219 19 O 3.366949 2.976428 3.343144 2.689281 3.971856 20 O 3.813969 3.493470 4.165296 3.073855 4.286970 16 17 18 19 20 16 O 0.000000 17 O 1.428592 0.000000 18 H 1.874014 0.961954 0.000000 19 O 3.685254 4.151762 4.823919 0.000000 20 O 4.106176 4.922741 5.554264 1.301738 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.189454 2.353207 -0.490289 2 6 0 1.749903 1.428082 -0.372205 3 1 0 1.999256 1.053115 -1.364368 4 1 0 2.670503 1.651979 0.165584 5 6 0 0.934444 0.411743 0.405240 6 1 0 0.670602 0.812945 1.386002 7 6 0 -0.363879 0.001577 -0.302284 8 1 0 -0.138774 -0.352139 -1.308758 9 6 0 -1.188561 -1.019329 0.455482 10 1 0 -1.455543 -0.596761 1.425447 11 1 0 -0.540539 -1.873494 0.648165 12 6 0 -2.435842 -1.461251 -0.298286 13 1 0 -2.176086 -1.897582 -1.264076 14 1 0 -3.110885 -0.625126 -0.477442 15 1 0 -2.979415 -2.213575 0.271493 16 8 0 1.690442 -0.737737 0.758635 17 8 0 2.060069 -1.431226 -0.434397 18 1 0 3.004763 -1.254060 -0.473397 19 8 0 -1.143571 1.205967 -0.572334 20 8 0 -1.520657 1.810067 0.517341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0710015 1.2642392 0.8977551 ********************************************************************** 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 -- -19.37549 -19.32656 -19.32395 -19.32222 -10.35703 Alpha occ. eigenvalues -- -10.35467 -10.28985 -10.28707 -10.27685 -1.31013 Alpha occ. eigenvalues -- -1.24908 -1.03683 -0.98972 -0.88518 -0.86370 Alpha occ. eigenvalues -- -0.78920 -0.71632 -0.69467 -0.64392 -0.62758 Alpha occ. eigenvalues -- -0.60229 -0.57876 -0.57199 -0.55697 -0.53855 Alpha occ. eigenvalues -- -0.52082 -0.49947 -0.49393 -0.47996 -0.45293 Alpha occ. eigenvalues -- -0.44268 -0.43381 -0.43106 -0.40422 -0.37815 Alpha occ. eigenvalues -- -0.36834 -0.35630 Alpha virt. eigenvalues -- 0.02605 0.03506 0.03855 0.04369 0.05446 Alpha virt. eigenvalues -- 0.05511 0.05783 0.06357 0.07501 0.07858 Alpha virt. eigenvalues -- 0.07945 0.08595 0.10375 0.10586 0.11290 Alpha virt. eigenvalues -- 0.11468 0.12082 0.12497 0.13165 0.13222 Alpha virt. eigenvalues -- 0.13803 0.14034 0.14661 0.14912 0.15215 Alpha virt. eigenvalues -- 0.15814 0.16167 0.16988 0.17418 0.17998 Alpha virt. eigenvalues -- 0.18566 0.18829 0.19552 0.20158 0.20447 Alpha virt. eigenvalues -- 0.21271 0.21739 0.21813 0.22843 0.23215 Alpha virt. eigenvalues -- 0.24070 0.24695 0.24790 0.25189 0.25300 Alpha virt. eigenvalues -- 0.25823 0.26340 0.27090 0.27629 0.28218 Alpha virt. eigenvalues -- 0.28314 0.29006 0.29103 0.29997 0.30798 Alpha virt. eigenvalues -- 0.31105 0.31585 0.31763 0.32590 0.33247 Alpha virt. eigenvalues -- 0.33948 0.34199 0.34745 0.35213 0.35646 Alpha virt. eigenvalues -- 0.36163 0.36614 0.37767 0.38075 0.38233 Alpha virt. eigenvalues -- 0.38352 0.39111 0.39271 0.39514 0.39601 Alpha virt. eigenvalues -- 0.40131 0.40820 0.41667 0.42367 0.42639 Alpha virt. eigenvalues -- 0.43140 0.43829 0.44070 0.44609 0.44828 Alpha virt. eigenvalues -- 0.45282 0.45660 0.46277 0.46777 0.47244 Alpha virt. eigenvalues -- 0.47977 0.48232 0.48694 0.49468 0.49991 Alpha virt. eigenvalues -- 0.50159 0.50673 0.52240 0.52678 0.53243 Alpha virt. eigenvalues -- 0.53291 0.53578 0.54412 0.55129 0.55241 Alpha virt. eigenvalues -- 0.55706 0.56639 0.57477 0.57816 0.58324 Alpha virt. eigenvalues -- 0.59252 0.59534 0.60023 0.60471 0.61004 Alpha virt. eigenvalues -- 0.61972 0.62250 0.62537 0.63960 0.65841 Alpha virt. eigenvalues -- 0.66679 0.67519 0.68009 0.68654 0.69668 Alpha virt. eigenvalues -- 0.70291 0.70950 0.71763 0.73137 0.73254 Alpha virt. eigenvalues -- 0.74489 0.75071 0.75672 0.76499 0.76681 Alpha virt. eigenvalues -- 0.77414 0.77726 0.78383 0.78740 0.79657 Alpha virt. eigenvalues -- 0.80103 0.80609 0.81319 0.81820 0.82573 Alpha virt. eigenvalues -- 0.82930 0.84010 0.84748 0.84866 0.86264 Alpha virt. eigenvalues -- 0.86652 0.87393 0.87881 0.88154 0.88687 Alpha virt. eigenvalues -- 0.89059 0.90317 0.90378 0.90743 0.91518 Alpha virt. eigenvalues -- 0.92086 0.93163 0.93965 0.94395 0.95035 Alpha virt. eigenvalues -- 0.95468 0.96167 0.97275 0.97650 0.98168 Alpha virt. eigenvalues -- 0.98776 0.99298 1.00403 1.01186 1.01646 Alpha virt. eigenvalues -- 1.01986 1.02174 1.03200 1.04051 1.04302 Alpha virt. eigenvalues -- 1.04868 1.06374 1.06868 1.07512 1.08204 Alpha virt. eigenvalues -- 1.08867 1.09153 1.10036 1.10477 1.11400 Alpha virt. eigenvalues -- 1.11934 1.13259 1.13878 1.14529 1.14765 Alpha virt. eigenvalues -- 1.15889 1.16077 1.17493 1.18800 1.18993 Alpha virt. eigenvalues -- 1.19391 1.19627 1.20839 1.21116 1.22671 Alpha virt. eigenvalues -- 1.23070 1.23302 1.24565 1.25008 1.26177 Alpha virt. eigenvalues -- 1.26319 1.27814 1.28299 1.29195 1.29526 Alpha virt. eigenvalues -- 1.30434 1.31544 1.31954 1.33571 1.33781 Alpha virt. eigenvalues -- 1.34388 1.35904 1.36262 1.36970 1.38569 Alpha virt. eigenvalues -- 1.39088 1.39424 1.39948 1.40796 1.42706 Alpha virt. eigenvalues -- 1.43482 1.43893 1.44190 1.45510 1.46077 Alpha virt. eigenvalues -- 1.47059 1.47872 1.48924 1.49866 1.51052 Alpha virt. eigenvalues -- 1.51215 1.52036 1.52884 1.53523 1.55040 Alpha virt. eigenvalues -- 1.56308 1.56645 1.56821 1.58064 1.58676 Alpha virt. eigenvalues -- 1.59583 1.59906 1.60265 1.60584 1.62164 Alpha virt. eigenvalues -- 1.62347 1.62872 1.63405 1.63713 1.64194 Alpha virt. eigenvalues -- 1.65256 1.65452 1.67709 1.68028 1.69196 Alpha virt. eigenvalues -- 1.69764 1.70898 1.71509 1.71797 1.73045 Alpha virt. eigenvalues -- 1.73360 1.74239 1.74751 1.75904 1.76514 Alpha virt. eigenvalues -- 1.77486 1.77537 1.79034 1.80441 1.81366 Alpha virt. eigenvalues -- 1.82843 1.83212 1.83841 1.84579 1.85595 Alpha virt. eigenvalues -- 1.87516 1.87923 1.88430 1.89898 1.90603 Alpha virt. eigenvalues -- 1.91469 1.92019 1.92848 1.93389 1.94352 Alpha virt. eigenvalues -- 1.95589 1.95745 1.97570 1.99792 2.00536 Alpha virt. eigenvalues -- 2.01457 2.02636 2.03352 2.03798 2.05791 Alpha virt. eigenvalues -- 2.06775 2.07221 2.08945 2.09387 2.10764 Alpha virt. eigenvalues -- 2.11964 2.12743 2.13416 2.13635 2.14552 Alpha virt. eigenvalues -- 2.16536 2.16767 2.17755 2.18152 2.19216 Alpha virt. eigenvalues -- 2.20980 2.21657 2.23254 2.23847 2.24813 Alpha virt. eigenvalues -- 2.25264 2.26581 2.27771 2.29515 2.30783 Alpha virt. eigenvalues -- 2.31371 2.32710 2.33814 2.34622 2.36578 Alpha virt. eigenvalues -- 2.37371 2.38141 2.39765 2.40083 2.42352 Alpha virt. eigenvalues -- 2.43331 2.45832 2.46265 2.48032 2.49589 Alpha virt. eigenvalues -- 2.50352 2.53091 2.53852 2.55013 2.57103 Alpha virt. eigenvalues -- 2.59640 2.61686 2.62633 2.66643 2.68279 Alpha virt. eigenvalues -- 2.68808 2.71051 2.72020 2.73176 2.74597 Alpha virt. eigenvalues -- 2.75402 2.77021 2.79237 2.79662 2.81845 Alpha virt. eigenvalues -- 2.85094 2.86491 2.87239 2.89862 2.92556 Alpha virt. eigenvalues -- 2.94684 2.95406 2.95720 2.98532 3.00867 Alpha virt. eigenvalues -- 3.03991 3.04481 3.07680 3.10069 3.10868 Alpha virt. eigenvalues -- 3.12501 3.13604 3.16757 3.17656 3.19993 Alpha virt. eigenvalues -- 3.21313 3.24074 3.24584 3.27045 3.27136 Alpha virt. eigenvalues -- 3.28799 3.31381 3.33738 3.34753 3.37247 Alpha virt. eigenvalues -- 3.38384 3.38692 3.40916 3.41348 3.43951 Alpha virt. eigenvalues -- 3.46180 3.46452 3.47197 3.48371 3.49097 Alpha virt. eigenvalues -- 3.50109 3.50232 3.53469 3.54386 3.55210 Alpha virt. eigenvalues -- 3.56831 3.58812 3.59376 3.60494 3.61737 Alpha virt. eigenvalues -- 3.63155 3.65331 3.66420 3.67267 3.67919 Alpha virt. eigenvalues -- 3.68506 3.70516 3.71830 3.72758 3.74442 Alpha virt. eigenvalues -- 3.75079 3.75146 3.77009 3.78116 3.79325 Alpha virt. eigenvalues -- 3.81557 3.82173 3.85382 3.85817 3.87056 Alpha virt. eigenvalues -- 3.88829 3.90122 3.91251 3.93530 3.94524 Alpha virt. eigenvalues -- 3.95789 3.96695 3.98282 3.99776 4.01272 Alpha virt. eigenvalues -- 4.01919 4.03089 4.03929 4.04680 4.06476 Alpha virt. eigenvalues -- 4.08556 4.08863 4.10686 4.11085 4.13152 Alpha virt. eigenvalues -- 4.15099 4.15716 4.16243 4.17947 4.18329 Alpha virt. eigenvalues -- 4.21255 4.21970 4.25780 4.27745 4.29198 Alpha virt. eigenvalues -- 4.31629 4.33031 4.34636 4.35444 4.35873 Alpha virt. eigenvalues -- 4.38034 4.39906 4.41019 4.41717 4.44173 Alpha virt. eigenvalues -- 4.44963 4.46228 4.47257 4.48729 4.50153 Alpha virt. eigenvalues -- 4.52383 4.53206 4.55261 4.55542 4.58014 Alpha virt. eigenvalues -- 4.59308 4.59713 4.61121 4.62234 4.63292 Alpha virt. eigenvalues -- 4.64323 4.65419 4.66028 4.69011 4.70714 Alpha virt. eigenvalues -- 4.72592 4.74185 4.75144 4.78646 4.80000 Alpha virt. eigenvalues -- 4.81957 4.83814 4.85554 4.88760 4.89061 Alpha virt. eigenvalues -- 4.90840 4.91686 4.94640 4.97889 4.98386 Alpha virt. eigenvalues -- 5.00587 5.01642 5.02121 5.04239 5.04763 Alpha virt. eigenvalues -- 5.08027 5.09127 5.10245 5.11281 5.12814 Alpha virt. eigenvalues -- 5.14333 5.16739 5.18210 5.18912 5.19631 Alpha virt. eigenvalues -- 5.21565 5.23025 5.23254 5.24952 5.26309 Alpha virt. eigenvalues -- 5.29228 5.32205 5.33676 5.35298 5.37320 Alpha virt. eigenvalues -- 5.40100 5.42755 5.45979 5.46806 5.48762 Alpha virt. eigenvalues -- 5.51532 5.53607 5.57528 5.57763 5.59267 Alpha virt. eigenvalues -- 5.61658 5.63603 5.64827 5.68947 5.75257 Alpha virt. eigenvalues -- 5.77072 5.77557 5.84969 5.85683 5.89096 Alpha virt. eigenvalues -- 5.92642 5.93537 5.94239 5.96544 5.99875 Alpha virt. eigenvalues -- 6.01836 6.03800 6.04587 6.08151 6.10863 Alpha virt. eigenvalues -- 6.16595 6.20434 6.26691 6.28793 6.29923 Alpha virt. eigenvalues -- 6.31409 6.33692 6.35809 6.39756 6.42777 Alpha virt. eigenvalues -- 6.47199 6.48502 6.49892 6.52163 6.55028 Alpha virt. eigenvalues -- 6.57591 6.58531 6.60139 6.64797 6.67592 Alpha virt. eigenvalues -- 6.68203 6.70481 6.71697 6.74108 6.77047 Alpha virt. eigenvalues -- 6.80764 6.81802 6.83847 6.89260 6.91017 Alpha virt. eigenvalues -- 6.93354 6.98568 7.00020 7.00762 7.01902 Alpha virt. eigenvalues -- 7.03759 7.09236 7.11258 7.16530 7.17746 Alpha virt. eigenvalues -- 7.19350 7.25448 7.26983 7.29901 7.34719 Alpha virt. eigenvalues -- 7.42703 7.46817 7.53771 7.61174 7.73866 Alpha virt. eigenvalues -- 7.82338 7.84280 7.98389 8.20691 8.31333 Alpha virt. eigenvalues -- 8.37202 13.66493 15.02561 15.39886 15.79885 Alpha virt. eigenvalues -- 17.34431 17.58739 17.77932 18.15771 19.23453 Beta occ. eigenvalues -- -19.36655 -19.32654 -19.32220 -19.30727 -10.35677 Beta occ. eigenvalues -- -10.35501 -10.28963 -10.28709 -10.27686 -1.28184 Beta occ. eigenvalues -- -1.24894 -1.03594 -0.96277 -0.87473 -0.86175 Beta occ. eigenvalues -- -0.78494 -0.71553 -0.68856 -0.63498 -0.62222 Beta occ. eigenvalues -- -0.57684 -0.57073 -0.56677 -0.54991 -0.52874 Beta occ. eigenvalues -- -0.49744 -0.49329 -0.48766 -0.47571 -0.45183 Beta occ. eigenvalues -- -0.44039 -0.43258 -0.42536 -0.39870 -0.36831 Beta occ. eigenvalues -- -0.34926 Beta virt. eigenvalues -- -0.03548 0.02617 0.03524 0.03880 0.04388 Beta virt. eigenvalues -- 0.05468 0.05529 0.05823 0.06375 0.07575 Beta virt. eigenvalues -- 0.07863 0.07980 0.08614 0.10456 0.10620 Beta virt. eigenvalues -- 0.11326 0.11492 0.12149 0.12547 0.13196 Beta virt. eigenvalues -- 0.13273 0.13853 0.14103 0.14745 0.14945 Beta virt. eigenvalues -- 0.15318 0.15911 0.16177 0.17033 0.17477 Beta virt. eigenvalues -- 0.18026 0.18660 0.18928 0.19580 0.20451 Beta virt. eigenvalues -- 0.20518 0.21349 0.21822 0.21950 0.23034 Beta virt. eigenvalues -- 0.23423 0.24278 0.24668 0.24848 0.25305 Beta virt. eigenvalues -- 0.25476 0.26075 0.26477 0.27130 0.27827 Beta virt. eigenvalues -- 0.28311 0.28399 0.29108 0.29251 0.30086 Beta virt. eigenvalues -- 0.30811 0.31167 0.31736 0.31843 0.32618 Beta virt. eigenvalues -- 0.33294 0.34029 0.34252 0.34824 0.35233 Beta virt. eigenvalues -- 0.35679 0.36153 0.36684 0.37839 0.38085 Beta virt. eigenvalues -- 0.38279 0.38364 0.39126 0.39337 0.39549 Beta virt. eigenvalues -- 0.39648 0.40137 0.40871 0.41684 0.42445 Beta virt. eigenvalues -- 0.42661 0.43155 0.43851 0.44087 0.44637 Beta virt. eigenvalues -- 0.44857 0.45281 0.45666 0.46313 0.46799 Beta virt. eigenvalues -- 0.47302 0.47994 0.48266 0.48713 0.49511 Beta virt. eigenvalues -- 0.50003 0.50184 0.50704 0.52261 0.52702 Beta virt. eigenvalues -- 0.53278 0.53326 0.53617 0.54452 0.55158 Beta virt. eigenvalues -- 0.55261 0.55786 0.56691 0.57605 0.57847 Beta virt. eigenvalues -- 0.58349 0.59289 0.59550 0.60079 0.60531 Beta virt. eigenvalues -- 0.61013 0.62041 0.62294 0.62546 0.63961 Beta virt. eigenvalues -- 0.65858 0.66714 0.67628 0.68034 0.68709 Beta virt. eigenvalues -- 0.69786 0.70330 0.71003 0.71842 0.73285 Beta virt. eigenvalues -- 0.73523 0.74545 0.75114 0.75703 0.76569 Beta virt. eigenvalues -- 0.76745 0.77540 0.78030 0.78425 0.78813 Beta virt. eigenvalues -- 0.79729 0.80117 0.80623 0.81458 0.82012 Beta virt. eigenvalues -- 0.82669 0.82974 0.84086 0.84905 0.84932 Beta virt. eigenvalues -- 0.86301 0.86692 0.87449 0.87910 0.88204 Beta virt. eigenvalues -- 0.88768 0.89150 0.90363 0.90514 0.90774 Beta virt. eigenvalues -- 0.91540 0.92178 0.93244 0.94063 0.94403 Beta virt. eigenvalues -- 0.95071 0.95497 0.96229 0.97298 0.97693 Beta virt. eigenvalues -- 0.98278 0.98827 0.99421 1.00423 1.01246 Beta virt. eigenvalues -- 1.01799 1.02139 1.02266 1.03412 1.04098 Beta virt. eigenvalues -- 1.04340 1.04913 1.06418 1.06923 1.07533 Beta virt. eigenvalues -- 1.08224 1.08918 1.09229 1.10101 1.10489 Beta virt. eigenvalues -- 1.11436 1.11948 1.13297 1.13982 1.14563 Beta virt. eigenvalues -- 1.14827 1.15902 1.16137 1.17536 1.18827 Beta virt. eigenvalues -- 1.19013 1.19423 1.19642 1.20888 1.21181 Beta virt. eigenvalues -- 1.22710 1.23150 1.23394 1.24617 1.25064 Beta virt. eigenvalues -- 1.26236 1.26333 1.27846 1.28334 1.29245 Beta virt. eigenvalues -- 1.29677 1.30464 1.31549 1.32005 1.33625 Beta virt. eigenvalues -- 1.33854 1.34474 1.35967 1.36287 1.37056 Beta virt. eigenvalues -- 1.38671 1.39140 1.39456 1.40045 1.40877 Beta virt. eigenvalues -- 1.42801 1.43502 1.43984 1.44317 1.45576 Beta virt. eigenvalues -- 1.46130 1.47121 1.48063 1.49023 1.49949 Beta virt. eigenvalues -- 1.51132 1.51307 1.52098 1.53063 1.53624 Beta virt. eigenvalues -- 1.55147 1.56412 1.56787 1.57090 1.58110 Beta virt. eigenvalues -- 1.58738 1.59706 1.59965 1.60356 1.60609 Beta virt. eigenvalues -- 1.62183 1.62389 1.62953 1.63464 1.63804 Beta virt. eigenvalues -- 1.64223 1.65298 1.65507 1.67741 1.68062 Beta virt. eigenvalues -- 1.69310 1.69877 1.71072 1.71586 1.71991 Beta virt. eigenvalues -- 1.73107 1.73406 1.74284 1.74836 1.75934 Beta virt. eigenvalues -- 1.76555 1.77535 1.77648 1.79206 1.80491 Beta virt. eigenvalues -- 1.81425 1.82951 1.83305 1.83924 1.84658 Beta virt. eigenvalues -- 1.85641 1.87569 1.88006 1.88483 1.89934 Beta virt. eigenvalues -- 1.90662 1.91565 1.92149 1.92912 1.93510 Beta virt. eigenvalues -- 1.94437 1.95662 1.95931 1.97856 1.99915 Beta virt. eigenvalues -- 2.00791 2.01612 2.02733 2.03576 2.04132 Beta virt. eigenvalues -- 2.05933 2.06948 2.07476 2.09099 2.09505 Beta virt. eigenvalues -- 2.10942 2.12134 2.13157 2.13661 2.14063 Beta virt. eigenvalues -- 2.14776 2.16762 2.16889 2.17967 2.18263 Beta virt. eigenvalues -- 2.19415 2.21267 2.22213 2.23482 2.24254 Beta virt. eigenvalues -- 2.25120 2.25846 2.26877 2.27996 2.29738 Beta virt. eigenvalues -- 2.30920 2.31594 2.32940 2.34386 2.35028 Beta virt. eigenvalues -- 2.36976 2.37999 2.38463 2.40184 2.40595 Beta virt. eigenvalues -- 2.42600 2.43394 2.46100 2.46481 2.48210 Beta virt. eigenvalues -- 2.49801 2.50557 2.53242 2.54144 2.55467 Beta virt. eigenvalues -- 2.57280 2.59958 2.61838 2.62833 2.66960 Beta virt. eigenvalues -- 2.68533 2.69034 2.71505 2.72310 2.73555 Beta virt. eigenvalues -- 2.74844 2.75847 2.77252 2.79359 2.80037 Beta virt. eigenvalues -- 2.81943 2.85214 2.86605 2.87452 2.90019 Beta virt. eigenvalues -- 2.92805 2.94953 2.95646 2.95894 2.98896 Beta virt. eigenvalues -- 3.01416 3.04256 3.04706 3.07831 3.10271 Beta virt. eigenvalues -- 3.11055 3.12671 3.13701 3.16832 3.17703 Beta virt. eigenvalues -- 3.20451 3.21402 3.24143 3.24682 3.27214 Beta virt. eigenvalues -- 3.27766 3.29009 3.31534 3.33841 3.35143 Beta virt. eigenvalues -- 3.37308 3.38730 3.38780 3.41201 3.41567 Beta virt. eigenvalues -- 3.44020 3.46242 3.46588 3.47272 3.48584 Beta virt. eigenvalues -- 3.49177 3.50181 3.50372 3.53535 3.54530 Beta virt. eigenvalues -- 3.55337 3.56920 3.58886 3.59417 3.60525 Beta virt. eigenvalues -- 3.61824 3.63250 3.65375 3.66496 3.67468 Beta virt. eigenvalues -- 3.68041 3.68641 3.70561 3.71954 3.72832 Beta virt. eigenvalues -- 3.74481 3.75134 3.75171 3.77085 3.78195 Beta virt. eigenvalues -- 3.79391 3.81608 3.82209 3.85483 3.85915 Beta virt. eigenvalues -- 3.87132 3.88884 3.90194 3.91291 3.93584 Beta virt. eigenvalues -- 3.94574 3.95824 3.96744 3.98396 3.99818 Beta virt. eigenvalues -- 4.01308 4.01987 4.03207 4.03958 4.04729 Beta virt. eigenvalues -- 4.06530 4.08595 4.08916 4.10709 4.11123 Beta virt. eigenvalues -- 4.13229 4.15165 4.15812 4.16302 4.18007 Beta virt. eigenvalues -- 4.18471 4.21331 4.22023 4.25894 4.27882 Beta virt. eigenvalues -- 4.29285 4.31726 4.33085 4.34826 4.35516 Beta virt. eigenvalues -- 4.35998 4.38140 4.40282 4.41152 4.41762 Beta virt. eigenvalues -- 4.44364 4.45358 4.46261 4.47398 4.48766 Beta virt. eigenvalues -- 4.50403 4.52662 4.53656 4.55489 4.55870 Beta virt. eigenvalues -- 4.58194 4.59433 4.59809 4.61717 4.62417 Beta virt. eigenvalues -- 4.63480 4.64561 4.65556 4.66145 4.69133 Beta virt. eigenvalues -- 4.71517 4.72695 4.74375 4.76375 4.79228 Beta virt. eigenvalues -- 4.80441 4.82251 4.84858 4.85630 4.88989 Beta virt. eigenvalues -- 4.89106 4.90919 4.92090 4.94777 4.98052 Beta virt. eigenvalues -- 4.98421 5.00643 5.01685 5.02168 5.04323 Beta virt. eigenvalues -- 5.04803 5.08066 5.09164 5.10286 5.11359 Beta virt. eigenvalues -- 5.12926 5.14369 5.16776 5.18268 5.18960 Beta virt. eigenvalues -- 5.19674 5.21640 5.23103 5.23320 5.24985 Beta virt. eigenvalues -- 5.26401 5.29319 5.32331 5.33743 5.35432 Beta virt. eigenvalues -- 5.37374 5.40151 5.42795 5.46128 5.46860 Beta virt. eigenvalues -- 5.48843 5.51571 5.53649 5.57583 5.57801 Beta virt. eigenvalues -- 5.59495 5.61704 5.63665 5.64911 5.69068 Beta virt. eigenvalues -- 5.75406 5.77172 5.77701 5.85399 5.85830 Beta virt. eigenvalues -- 5.89475 5.92716 5.93658 5.95139 5.96744 Beta virt. eigenvalues -- 5.99979 6.02942 6.04651 6.05566 6.08810 Beta virt. eigenvalues -- 6.10915 6.17155 6.20580 6.27179 6.29886 Beta virt. eigenvalues -- 6.31517 6.34054 6.34863 6.37601 6.40151 Beta virt. eigenvalues -- 6.43196 6.47605 6.48922 6.51213 6.53474 Beta virt. eigenvalues -- 6.56233 6.58505 6.59145 6.60277 6.65476 Beta virt. eigenvalues -- 6.68599 6.69404 6.72002 6.72343 6.75127 Beta virt. eigenvalues -- 6.77713 6.80903 6.87711 6.88538 6.89360 Beta virt. eigenvalues -- 6.91558 6.94298 6.99032 7.00329 7.02000 Beta virt. eigenvalues -- 7.04123 7.05684 7.09782 7.11410 7.16823 Beta virt. eigenvalues -- 7.20718 7.21967 7.26525 7.27266 7.32219 Beta virt. eigenvalues -- 7.35534 7.43685 7.49016 7.54703 7.61299 Beta virt. eigenvalues -- 7.73909 7.82656 7.85074 7.99698 8.20759 Beta virt. eigenvalues -- 8.32000 8.37545 13.69259 15.02912 15.39944 Beta virt. eigenvalues -- 15.80839 17.34442 17.58776 17.77917 18.15788 Beta virt. eigenvalues -- 19.23483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.374337 0.396268 -0.021514 0.001538 -0.009766 0.000957 2 C 0.396268 6.473440 0.387824 0.422193 -0.299354 -0.233511 3 H -0.021514 0.387824 0.439995 -0.015216 -0.023996 0.005617 4 H 0.001538 0.422193 -0.015216 0.372384 -0.015919 -0.027875 5 C -0.009766 -0.299354 -0.023996 -0.015919 6.152836 0.260523 6 H 0.000957 -0.233511 0.005617 -0.027875 0.260523 0.813309 7 C -0.017249 0.084032 -0.040167 -0.006059 -0.295921 -0.165196 8 H 0.012142 -0.057467 -0.042588 -0.001021 -0.063703 -0.024232 9 C -0.009829 -0.001466 0.017698 -0.000173 0.097580 0.017864 10 H 0.000811 0.007837 0.000011 -0.000167 -0.017667 -0.062668 11 H -0.000403 0.006333 0.002343 -0.000276 -0.033653 0.009599 12 C 0.000355 -0.004171 0.000880 0.000110 0.003594 0.003437 13 H -0.000494 -0.000091 0.000660 0.000113 0.006833 0.001011 14 H 0.000351 0.000169 -0.000222 0.000040 0.001826 0.000878 15 H 0.000186 0.000858 0.000061 -0.000013 -0.002533 -0.001358 16 O 0.004334 0.044905 -0.005533 0.002192 -0.348871 -0.003980 17 O -0.004057 -0.023859 0.028520 -0.001546 -0.060652 0.017672 18 H 0.000710 0.003341 0.004690 0.001550 -0.000010 0.000776 19 O 0.007902 -0.016769 -0.004521 0.001306 0.016026 0.038565 20 O 0.016937 -0.004270 -0.000888 0.001419 0.050310 -0.003478 7 8 9 10 11 12 1 H -0.017249 0.012142 -0.009829 0.000811 -0.000403 0.000355 2 C 0.084032 -0.057467 -0.001466 0.007837 0.006333 -0.004171 3 H -0.040167 -0.042588 0.017698 0.000011 0.002343 0.000880 4 H -0.006059 -0.001021 -0.000173 -0.000167 -0.000276 0.000110 5 C -0.295921 -0.063703 0.097580 -0.017667 -0.033653 0.003594 6 H -0.165196 -0.024232 0.017864 -0.062668 0.009599 0.003437 7 C 6.512125 0.187799 -0.430198 -0.011961 -0.050664 0.024504 8 H 0.187799 0.741119 -0.168630 0.019444 -0.015015 -0.013565 9 C -0.430198 -0.168630 6.233073 0.405112 0.394572 -0.041043 10 H -0.011961 0.019444 0.405112 0.552572 -0.039140 -0.063887 11 H -0.050664 -0.015015 0.394572 -0.039140 0.447280 -0.037724 12 C 0.024504 -0.013565 -0.041043 -0.063887 -0.037724 5.997606 13 H 0.001508 -0.010274 0.017873 -0.005470 -0.009628 0.389608 14 H -0.044753 -0.011568 0.033417 -0.008526 0.008776 0.367189 15 H -0.003376 0.001967 -0.032436 0.008663 0.000367 0.414259 16 O 0.056740 0.018230 0.012502 0.018506 -0.019095 0.002510 17 O -0.053228 -0.014195 0.011315 -0.005009 -0.001635 -0.004352 18 H 0.005665 -0.001994 0.000826 -0.000241 0.001289 0.000163 19 O -0.326081 0.075584 0.010649 -0.008307 0.000363 -0.004104 20 O -0.166763 -0.020428 0.003255 0.025654 0.008097 -0.003010 13 14 15 16 17 18 1 H -0.000494 0.000351 0.000186 0.004334 -0.004057 0.000710 2 C -0.000091 0.000169 0.000858 0.044905 -0.023859 0.003341 3 H 0.000660 -0.000222 0.000061 -0.005533 0.028520 0.004690 4 H 0.000113 0.000040 -0.000013 0.002192 -0.001546 0.001550 5 C 0.006833 0.001826 -0.002533 -0.348871 -0.060652 -0.000010 6 H 0.001011 0.000878 -0.001358 -0.003980 0.017672 0.000776 7 C 0.001508 -0.044753 -0.003376 0.056740 -0.053228 0.005665 8 H -0.010274 -0.011568 0.001967 0.018230 -0.014195 -0.001994 9 C 0.017873 0.033417 -0.032436 0.012502 0.011315 0.000826 10 H -0.005470 -0.008526 0.008663 0.018506 -0.005009 -0.000241 11 H -0.009628 0.008776 0.000367 -0.019095 -0.001635 0.001289 12 C 0.389608 0.367189 0.414259 0.002510 -0.004352 0.000163 13 H 0.358202 0.003199 -0.004664 -0.001191 0.001869 -0.000311 14 H 0.003199 0.353665 -0.002044 -0.000566 0.000255 0.000064 15 H -0.004664 -0.002044 0.349025 0.000736 -0.000103 0.000012 16 O -0.001191 -0.000566 0.000736 8.897127 -0.189140 0.021155 17 O 0.001869 0.000255 -0.000103 -0.189140 8.416407 0.160481 18 H -0.000311 0.000064 0.000012 0.021155 0.160481 0.674546 19 O -0.005287 0.008636 0.001423 0.001537 0.007765 -0.000884 20 O -0.001841 0.016006 0.001156 0.002476 -0.000817 0.000127 19 20 1 H 0.007902 0.016937 2 C -0.016769 -0.004270 3 H -0.004521 -0.000888 4 H 0.001306 0.001419 5 C 0.016026 0.050310 6 H 0.038565 -0.003478 7 C -0.326081 -0.166763 8 H 0.075584 -0.020428 9 C 0.010649 0.003255 10 H -0.008307 0.025654 11 H 0.000363 0.008097 12 C -0.004104 -0.003010 13 H -0.005287 -0.001841 14 H 0.008636 0.016006 15 H 0.001423 0.001156 16 O 0.001537 0.002476 17 O 0.007765 -0.000817 18 H -0.000884 0.000127 19 O 8.784940 -0.317437 20 O -0.317437 8.811943 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001613 -0.002547 -0.002726 0.000844 0.001487 -0.001319 2 C -0.002547 0.006769 0.003590 -0.000951 -0.005033 0.005775 3 H -0.002726 0.003590 0.007577 -0.001868 -0.007287 0.002629 4 H 0.000844 -0.000951 -0.001868 0.001253 0.002692 -0.001876 5 C 0.001487 -0.005033 -0.007287 0.002692 0.066319 -0.031448 6 H -0.001319 0.005775 0.002629 -0.001876 -0.031448 0.006654 7 C 0.002515 -0.002309 -0.000996 -0.000433 0.005714 0.009662 8 H 0.000311 -0.000687 -0.000220 -0.000095 -0.001035 0.000154 9 C 0.001149 -0.000433 -0.000466 0.000166 -0.005269 0.005891 10 H 0.000138 -0.001763 -0.000301 0.000152 0.017101 -0.001444 11 H 0.000149 0.003053 0.000429 -0.000196 -0.016334 0.005449 12 C -0.000110 -0.000464 0.000089 -0.000040 0.000591 0.000124 13 H -0.000071 -0.000128 -0.000005 0.000028 0.000372 -0.000243 14 H 0.000067 -0.000043 -0.000035 -0.000006 0.000553 0.000207 15 H 0.000004 0.000018 0.000032 -0.000021 -0.000148 0.000268 16 O 0.000761 -0.005070 -0.002602 0.000799 0.004964 -0.002733 17 O 0.000219 0.000214 -0.000113 -0.000098 -0.001206 -0.000294 18 H 0.000025 -0.000211 0.000034 -0.000047 -0.000185 0.000134 19 O -0.007004 0.005859 0.004777 -0.001680 -0.030322 0.001176 20 O 0.003106 -0.000221 -0.001743 0.001219 0.003545 -0.000831 7 8 9 10 11 12 1 H 0.002515 0.000311 0.001149 0.000138 0.000149 -0.000110 2 C -0.002309 -0.000687 -0.000433 -0.001763 0.003053 -0.000464 3 H -0.000996 -0.000220 -0.000466 -0.000301 0.000429 0.000089 4 H -0.000433 -0.000095 0.000166 0.000152 -0.000196 -0.000040 5 C 0.005714 -0.001035 -0.005269 0.017101 -0.016334 0.000591 6 H 0.009662 0.000154 0.005891 -0.001444 0.005449 0.000124 7 C -0.068937 -0.012451 0.014326 0.009787 -0.003378 0.000443 8 H -0.012451 0.005430 -0.001184 0.001075 -0.002932 0.002371 9 C 0.014326 -0.001184 0.036657 -0.012273 -0.003265 -0.007393 10 H 0.009787 0.001075 -0.012273 0.000921 -0.019651 0.007550 11 H -0.003378 -0.002932 -0.003265 -0.019651 0.066126 -0.021586 12 C 0.000443 0.002371 -0.007393 0.007550 -0.021586 0.016437 13 H -0.001426 0.000150 -0.002897 0.003474 -0.008901 0.005015 14 H 0.001229 -0.000568 0.004094 -0.003214 0.005458 -0.005864 15 H 0.000735 0.000029 0.000733 -0.002443 0.001153 0.000468 16 O -0.001240 0.000596 0.001430 0.002283 -0.005824 0.000596 17 O 0.000578 0.000146 -0.000408 -0.000059 -0.000054 0.000177 18 H 0.000077 -0.000029 0.000136 -0.000002 -0.000107 0.000009 19 O 0.052595 0.011194 -0.027791 0.000422 -0.006282 0.004842 20 O -0.012504 -0.000416 0.002621 -0.005879 0.005396 -0.002192 13 14 15 16 17 18 1 H -0.000071 0.000067 0.000004 0.000761 0.000219 0.000025 2 C -0.000128 -0.000043 0.000018 -0.005070 0.000214 -0.000211 3 H -0.000005 -0.000035 0.000032 -0.002602 -0.000113 0.000034 4 H 0.000028 -0.000006 -0.000021 0.000799 -0.000098 -0.000047 5 C 0.000372 0.000553 -0.000148 0.004964 -0.001206 -0.000185 6 H -0.000243 0.000207 0.000268 -0.002733 -0.000294 0.000134 7 C -0.001426 0.001229 0.000735 -0.001240 0.000578 0.000077 8 H 0.000150 -0.000568 0.000029 0.000596 0.000146 -0.000029 9 C -0.002897 0.004094 0.000733 0.001430 -0.000408 0.000136 10 H 0.003474 -0.003214 -0.002443 0.002283 -0.000059 -0.000002 11 H -0.008901 0.005458 0.001153 -0.005824 -0.000054 -0.000107 12 C 0.005015 -0.005864 0.000468 0.000596 0.000177 0.000009 13 H 0.007226 -0.004309 -0.000353 0.000265 0.000014 0.000001 14 H -0.004309 0.005780 0.000596 -0.000087 -0.000005 -0.000006 15 H -0.000353 0.000596 -0.000857 -0.000112 0.000024 0.000001 16 O 0.000265 -0.000087 -0.000112 0.006735 0.000420 -0.000142 17 O 0.000014 -0.000005 0.000024 0.000420 0.000620 0.000411 18 H 0.000001 -0.000006 0.000001 -0.000142 0.000411 -0.000183 19 O 0.004584 -0.008017 -0.001421 -0.001246 -0.000125 0.000024 20 O -0.001786 0.004369 0.000617 0.001042 0.000119 -0.000004 19 20 1 H -0.007004 0.003106 2 C 0.005859 -0.000221 3 H 0.004777 -0.001743 4 H -0.001680 0.001219 5 C -0.030322 0.003545 6 H 0.001176 -0.000831 7 C 0.052595 -0.012504 8 H 0.011194 -0.000416 9 C -0.027791 0.002621 10 H 0.000422 -0.005879 11 H -0.006282 0.005396 12 C 0.004842 -0.002192 13 H 0.004584 -0.001786 14 H -0.008017 0.004369 15 H -0.001421 0.000617 16 O -0.001246 0.001042 17 O -0.000125 0.000119 18 H 0.000024 -0.000004 19 O 0.461339 -0.170692 20 O -0.170692 0.875149 Mulliken charges and spin densities: 1 2 1 H 0.246487 -0.001389 2 C -1.186243 0.005418 3 H 0.266347 0.000795 4 H 0.265419 -0.000158 5 C 0.582516 0.005071 6 H 0.352092 -0.002066 7 C 0.739243 -0.006013 8 H 0.388396 0.001841 9 C -0.571962 0.005824 10 H 0.184434 -0.004124 11 H 0.328213 -0.001296 12 C -1.032359 0.001062 13 H 0.258376 0.001012 14 H 0.273208 0.000200 15 H 0.267812 -0.000676 16 O -0.514574 0.000834 17 O -0.285694 0.000577 18 H 0.128045 -0.000063 19 O -0.271306 0.292235 20 O -0.418449 0.700916 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.407990 0.004666 5 C 0.934608 0.003005 7 C 1.127638 -0.004172 9 C -0.059315 0.000403 12 C -0.232963 0.001598 16 O -0.514574 0.000834 17 O -0.157648 0.000514 19 O -0.271306 0.292235 20 O -0.418449 0.700916 Electronic spatial extent (au): = 1345.5589 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0861 Y= -0.7521 Z= -0.7612 Tot= 2.3445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.8246 YY= -58.9012 ZZ= -54.8845 XY= 5.1043 XZ= -2.1464 YZ= 0.7076 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7122 YY= -4.3644 ZZ= -0.3478 XY= 5.1043 XZ= -2.1464 YZ= 0.7076 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.5153 YYY= -0.5626 ZZZ= 0.1536 XYY= 7.6270 XXY= -10.3553 XXZ= -6.0300 XZZ= 1.8480 YZZ= 0.7949 YYZ= -0.0604 XYZ= 4.2563 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -843.8481 YYYY= -579.7617 ZZZZ= -159.3736 XXXY= -56.3855 XXXZ= -23.7008 YYYX= -10.8637 YYYZ= -3.2700 ZZZX= -3.8345 ZZZY= 6.3708 XXYY= -256.2818 XXZZ= -188.7514 YYZZ= -122.7400 XXYZ= 6.1774 YYXZ= -1.0564 ZZXY= -7.3714 N-N= 5.091392325925D+02 E-N=-2.185232276555D+03 KE= 4.950152569457D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00005 0.22977 0.08199 0.07664 2 C(13) -0.00061 -0.68278 -0.24363 -0.22775 3 H(1) 0.00000 -0.00651 -0.00232 -0.00217 4 H(1) -0.00003 -0.13085 -0.04669 -0.04365 5 C(13) 0.00417 4.68432 1.67148 1.56252 6 H(1) -0.00002 -0.07356 -0.02625 -0.02454 7 C(13) -0.01014 -11.39815 -4.06714 -3.80201 8 H(1) -0.00036 -1.59689 -0.56981 -0.53267 9 C(13) 0.00314 3.52439 1.25759 1.17561 10 H(1) -0.00009 -0.38686 -0.13804 -0.12904 11 H(1) -0.00039 -1.75447 -0.62604 -0.58523 12 C(13) -0.00057 -0.64009 -0.22840 -0.21351 13 H(1) 0.00001 0.05563 0.01985 0.01856 14 H(1) 0.00002 0.06753 0.02410 0.02253 15 H(1) 0.00002 0.07316 0.02611 0.02440 16 O(17) 0.00012 -0.07390 -0.02637 -0.02465 17 O(17) -0.00043 0.25945 0.09258 0.08654 18 H(1) -0.00002 -0.07611 -0.02716 -0.02539 19 O(17) 0.04052 -24.56469 -8.76529 -8.19390 20 O(17) 0.03959 -23.99946 -8.56360 -8.00536 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.010123 -0.004861 -0.005262 2 Atom 0.008112 -0.004482 -0.003630 3 Atom 0.004515 -0.002814 -0.001702 4 Atom 0.004240 -0.002081 -0.002159 5 Atom 0.010156 -0.009552 -0.000604 6 Atom 0.006809 -0.005083 -0.001726 7 Atom -0.001540 0.010192 -0.008652 8 Atom -0.001518 0.006430 -0.004912 9 Atom -0.010087 0.009620 0.000467 10 Atom -0.008365 0.010112 -0.001747 11 Atom -0.002179 0.005173 -0.002994 12 Atom -0.002676 0.006336 -0.003660 13 Atom -0.002299 0.004048 -0.001749 14 Atom 0.000860 0.004003 -0.004863 15 Atom -0.001044 0.003058 -0.002014 16 Atom 0.011564 -0.005539 -0.006025 17 Atom -0.001298 0.001424 -0.000126 18 Atom 0.001296 -0.000240 -0.001056 19 Atom 0.933068 -0.074834 -0.858234 20 Atom 1.682276 -0.179389 -1.502887 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005597 -0.003515 -0.000379 2 Atom 0.000002 -0.001335 0.000039 3 Atom -0.000978 -0.002951 0.000363 4 Atom 0.000206 0.000035 -0.000014 5 Atom -0.001050 0.017577 0.006761 6 Atom -0.007292 0.007069 -0.002640 7 Atom -0.011580 -0.000347 -0.000188 8 Atom -0.008612 -0.005001 0.007811 9 Atom 0.005049 -0.009627 -0.014786 10 Atom -0.000974 -0.000295 -0.007755 11 Atom -0.002814 0.000035 -0.001839 12 Atom 0.003852 0.000048 0.000885 13 Atom 0.001689 0.000622 0.002398 14 Atom 0.008266 0.001351 0.002489 15 Atom 0.002192 -0.000069 -0.000203 16 Atom -0.001274 0.001748 -0.000903 17 Atom -0.001972 -0.000093 0.003590 18 Atom -0.001414 -0.000356 0.000219 19 Atom 1.097301 -0.005987 -0.025292 20 Atom 2.041869 -0.029040 -0.042686 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0072 -3.820 -1.363 -1.274 -0.3572 0.7862 -0.5043 1 H(1) Bbb -0.0055 -2.929 -1.045 -0.977 -0.0035 0.5388 0.8424 Bcc 0.0127 6.749 2.408 2.251 0.9340 0.3026 -0.1897 Baa -0.0045 -0.602 -0.215 -0.201 -0.0059 0.9985 -0.0543 2 C(13) Bbb -0.0038 -0.507 -0.181 -0.169 0.1114 0.0546 0.9923 Bcc 0.0083 1.109 0.396 0.370 0.9938 -0.0002 -0.1115 Baa -0.0029 -1.574 -0.561 -0.525 0.2313 0.9330 0.2757 3 H(1) Bbb -0.0029 -1.531 -0.546 -0.511 0.3099 -0.3392 0.8882 Bcc 0.0058 3.105 1.108 1.036 0.9222 -0.1200 -0.3676 Baa -0.0022 -1.154 -0.412 -0.385 -0.0116 0.1949 0.9808 4 H(1) Bbb -0.0021 -1.112 -0.397 -0.371 -0.0308 0.9803 -0.1952 Bcc 0.0042 2.266 0.809 0.756 0.9995 0.0325 0.0053 Baa -0.0181 -2.423 -0.864 -0.808 -0.4423 -0.5911 0.6745 5 C(13) Bbb -0.0054 -0.727 -0.259 -0.243 -0.4240 0.8005 0.4235 Bcc 0.0235 3.150 1.124 1.051 0.7903 0.0987 0.6047 Baa -0.0087 -4.617 -1.647 -1.540 0.4805 0.8619 -0.1618 6 H(1) Bbb -0.0052 -2.797 -0.998 -0.933 -0.3134 0.3411 0.8862 Bcc 0.0139 7.414 2.645 2.473 0.8191 -0.3751 0.4341 Baa -0.0090 -1.214 -0.433 -0.405 0.6040 0.3705 0.7057 7 C(13) Bbb -0.0083 -1.108 -0.395 -0.370 -0.6009 -0.3699 0.7086 Bcc 0.0173 2.322 0.829 0.775 -0.5235 0.8520 0.0008 Baa -0.0090 -4.811 -1.717 -1.605 0.2189 -0.3404 0.9144 8 H(1) Bbb -0.0070 -3.750 -1.338 -1.251 0.8421 0.5394 -0.0008 Bcc 0.0160 8.561 3.055 2.856 -0.4929 0.7702 0.4047 Baa -0.0164 -2.206 -0.787 -0.736 0.7676 0.1973 0.6098 9 C(13) Bbb -0.0070 -0.939 -0.335 -0.313 -0.5740 0.6348 0.5173 Bcc 0.0234 3.144 1.122 1.049 0.2850 0.7471 -0.6005 Baa -0.0086 -4.563 -1.628 -1.522 0.9732 0.1297 0.1900 10 H(1) Bbb -0.0054 -2.890 -1.031 -0.964 -0.2276 0.4236 0.8768 Bcc 0.0140 7.453 2.660 2.486 -0.0333 0.8965 -0.4418 Baa -0.0038 -2.018 -0.720 -0.673 0.5681 0.3331 0.7526 11 H(1) Bbb -0.0027 -1.425 -0.508 -0.475 0.7642 0.1258 -0.6326 Bcc 0.0065 3.443 1.228 1.148 -0.3054 0.9345 -0.1831 Baa -0.0042 -0.568 -0.203 -0.189 0.8241 -0.3384 0.4543 12 C(13) Bbb -0.0036 -0.482 -0.172 -0.161 -0.4502 0.0955 0.8878 Bcc 0.0078 1.049 0.374 0.350 0.3438 0.9361 0.0736 Baa -0.0027 -1.454 -0.519 -0.485 0.9670 -0.1759 -0.1843 13 H(1) Bbb -0.0026 -1.393 -0.497 -0.465 0.1107 -0.3615 0.9258 Bcc 0.0053 2.847 1.016 0.950 0.2294 0.9156 0.3301 Baa -0.0063 -3.355 -1.197 -1.119 0.6194 -0.6154 0.4874 14 H(1) Bbb -0.0050 -2.686 -0.958 -0.896 -0.4759 0.1994 0.8566 Bcc 0.0113 6.041 2.156 2.015 0.6243 0.7626 0.1694 Baa -0.0020 -1.083 -0.386 -0.361 -0.4018 0.2087 0.8916 15 H(1) Bbb -0.0020 -1.060 -0.378 -0.353 0.8249 -0.3403 0.4514 Bcc 0.0040 2.143 0.765 0.715 0.3976 0.9169 -0.0354 Baa -0.0067 0.488 0.174 0.163 -0.0381 0.5742 0.8178 16 O(17) Bbb -0.0051 0.369 0.132 0.123 0.1217 0.8150 -0.5666 Bcc 0.0118 -0.857 -0.306 -0.286 0.9918 -0.0780 0.1010 Baa -0.0037 0.266 0.095 0.089 0.4890 0.6201 -0.6134 17 O(17) Bbb -0.0011 0.078 0.028 0.026 0.8322 -0.1210 0.5411 Bcc 0.0048 -0.344 -0.123 -0.115 -0.2614 0.7751 0.5752 Baa -0.0011 -0.593 -0.212 -0.198 0.0002 -0.2437 0.9699 18 H(1) Bbb -0.0011 -0.576 -0.206 -0.192 0.5230 0.8266 0.2076 Bcc 0.0022 1.169 0.417 0.390 0.8523 -0.5072 -0.1276 Baa -0.8623 62.393 22.263 20.812 -0.1074 0.1811 0.9776 19 O(17) Bbb -0.7745 56.041 19.997 18.693 -0.5290 0.8221 -0.2105 Bcc 1.6367 -118.434 -42.260 -39.505 0.8418 0.5398 -0.0075 Baa -1.5189 109.906 39.217 36.661 -0.3224 0.5167 0.7932 20 O(17) Bbb -1.4771 106.881 38.138 35.652 -0.4345 0.6636 -0.6089 Bcc 2.9960 -216.787 -77.355 -72.312 0.8410 0.5409 -0.0106 --------------------------------------------------------------------------------- 1\1\GINC-NODE375\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\15-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.1875070 825,2.3415290227,-0.5158476\C,1.7504490442,1.4201771804,-0.381274788\H ,2.0081087431,1.032685343,-1.3664787728\H,2.6664395532,1.6547719258,0. 1598153129\C,0.9332298799,0.4114845593,0.4042388445\H,0.6610673026,0.8 250007333,1.3775845009\C,-0.3586090385,-0.0130672276,-0.3066611288\H,- 0.1251732667,-0.3795937273,-1.3066323889\C,-1.184896441,-1.0266270921, 0.4591738918\H,-1.4602000893,-0.5919055829,1.4214116079\H,-0.535163392 7,-1.8756871808,0.6679804605\C,-2.4252550582,-1.4833711901,-0.29717661 3\H,-2.1571570242,-1.9318229518,-1.2551020066\H,-3.1020380329,-0.65226 46503,-0.4924004157\H,-2.9700935651,-2.2298893248,0.2789947238\O,1.690 8739852,-0.7302769234,0.7785118175\O,2.0713621323,-1.4385442322,-0.402 3615777\H,3.0156608342,-1.258425502,-0.4371886112\O,-1.1407285875,1.18 46451281,-0.5985117995\O,-1.5276280609,1.8020986927,0.4801825423\\Vers ion=EM64L-G09RevD.01\State=2-A\HF=-497.8629516\S2=0.754616\S2-1=0.\S2A =0.750014\RMSD=6.153e-09\RMSF=2.095e-05\Dipole=0.8238658,-0.2968835,-0 .2896905\Quadrupole=3.49816,-3.2019574,-0.2962026,3.7937519,-1.6230366 ,0.5868305\PG=C01 [X(C5H11O4)]\\@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 2 days 5 hours 47 minutes 14.4 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 14:47:43 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-rs-avtz-r19.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.1875070825,2.3415290227,-0.5158476 C,0,1.7504490442,1.4201771804,-0.381274788 H,0,2.0081087431,1.032685343,-1.3664787728 H,0,2.6664395532,1.6547719258,0.1598153129 C,0,0.9332298799,0.4114845593,0.4042388445 H,0,0.6610673026,0.8250007333,1.3775845009 C,0,-0.3586090385,-0.0130672276,-0.3066611288 H,0,-0.1251732667,-0.3795937273,-1.3066323889 C,0,-1.184896441,-1.0266270921,0.4591738918 H,0,-1.4602000893,-0.5919055829,1.4214116079 H,0,-0.5351633927,-1.8756871808,0.6679804605 C,0,-2.4252550582,-1.4833711901,-0.297176613 H,0,-2.1571570242,-1.9318229518,-1.2551020066 H,0,-3.1020380329,-0.6522646503,-0.4924004157 H,0,-2.9700935651,-2.2298893248,0.2789947238 O,0,1.6908739852,-0.7302769234,0.7785118175 O,0,2.0713621323,-1.4385442322,-0.4023615777 H,0,3.0156608342,-1.258425502,-0.4371886112 O,0,-1.1407285875,1.1846451281,-0.5985117995 O,0,-1.5276280609,1.8020986927,0.4801825423 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0881 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5173 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.092 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5344 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4205 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0903 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5154 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4599 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0912 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5229 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0894 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0891 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4286 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.962 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3017 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.1592 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3062 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3828 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.0777 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.0416 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.8081 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.1168 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 113.4234 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 112.5492 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.9328 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 101.6807 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 110.4095 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.7352 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 114.2027 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 108.4607 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.817 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 101.955 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 110.9539 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.4663 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.035 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.1848 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.9761 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.6074 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.3179 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.0488 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.4795 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.5051 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.99 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.7973 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.8748 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.8303 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.4519 calculate D2E/DX2 analytically ! ! A33 A(7,19,20) 112.5015 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -58.5575 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 62.5092 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -171.2352 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -178.5024 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -57.4357 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 68.8199 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 60.7814 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -178.1519 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -51.8962 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 54.556 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 179.6691 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,19) -56.0396 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 176.8432 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -58.0436 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 66.2477 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -72.8245 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 52.2887 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 176.58 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -65.2789 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 176.9382 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 62.5827 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 59.7199 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -55.3843 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -177.1398 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -175.7415 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 69.1543 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -52.6012 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) -63.2281 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -178.3324 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 59.9122 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) -63.8576 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) -179.6154 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) 62.3457 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 58.8213 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -61.6473 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) 178.3976 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -179.2289 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 60.3025 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -59.6526 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -61.0741 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 178.4573 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 58.5022 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 108.8336 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.187507 2.341529 -0.515848 2 6 0 1.750449 1.420177 -0.381275 3 1 0 2.008109 1.032685 -1.366479 4 1 0 2.666440 1.654772 0.159815 5 6 0 0.933230 0.411485 0.404239 6 1 0 0.661067 0.825001 1.377585 7 6 0 -0.358609 -0.013067 -0.306661 8 1 0 -0.125173 -0.379594 -1.306632 9 6 0 -1.184896 -1.026627 0.459174 10 1 0 -1.460200 -0.591906 1.421412 11 1 0 -0.535163 -1.875687 0.667980 12 6 0 -2.425255 -1.483371 -0.297177 13 1 0 -2.157157 -1.931823 -1.255102 14 1 0 -3.102038 -0.652265 -0.492400 15 1 0 -2.970094 -2.229889 0.278995 16 8 0 1.690874 -0.730277 0.778512 17 8 0 2.071362 -1.438544 -0.402362 18 1 0 3.015661 -1.258426 -0.437189 19 8 0 -1.140729 1.184645 -0.598512 20 8 0 -1.527628 1.802099 0.480183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088073 0.000000 3 H 1.763528 1.089571 0.000000 4 H 1.765049 1.089427 1.774814 0.000000 5 C 2.153204 1.517346 2.162567 2.146980 0.000000 6 H 2.482354 2.152806 3.063909 2.488574 1.092003 7 C 2.824599 2.551055 2.796098 3.485715 1.534428 8 H 3.122976 2.759243 2.559103 3.752628 2.161736 9 C 4.233609 3.912730 4.215336 4.702372 2.560789 10 H 4.400950 4.196001 4.737172 4.865012 2.787461 11 H 4.706799 4.145803 4.366450 4.792978 2.730731 12 C 5.265902 5.086666 5.208518 5.998511 3.919424 13 H 5.476752 5.221960 5.113722 6.175171 4.218411 14 H 5.231018 5.277688 5.451300 6.246850 4.268362 15 H 6.230191 6.003538 6.175312 6.846554 4.714708 16 O 3.371162 2.443994 2.794577 2.650089 1.420466 17 O 3.883688 2.876755 2.653394 3.199807 2.317014 18 H 4.038317 2.962904 2.669818 2.994176 2.798771 19 O 2.601133 2.908879 3.244694 3.910321 2.429936 20 O 2.941942 3.410830 4.062461 4.208865 2.827613 6 7 8 9 10 6 H 0.000000 7 C 2.139809 0.000000 8 H 3.045364 1.090310 0.000000 9 C 2.771207 1.515440 2.158642 0.000000 10 H 2.551337 2.129505 3.044601 1.091181 0.000000 11 H 3.037799 2.109609 2.511072 1.089338 1.752554 12 C 4.202236 2.536318 2.743666 1.522882 2.163235 13 H 4.740623 2.795700 2.557544 2.168735 3.073248 14 H 4.454225 2.823026 3.098233 2.172803 2.522291 15 H 4.870789 3.475219 3.745848 2.160378 2.503575 16 O 1.959152 2.427421 2.787263 2.908583 3.218965 17 O 3.206365 2.818848 2.600740 3.393396 4.063850 18 H 3.630176 3.599118 3.375369 4.301381 4.892032 19 O 2.698290 1.459932 1.994901 2.451607 2.708927 20 O 2.559382 2.297946 3.149503 2.849490 2.573269 11 12 13 14 15 11 H 0.000000 12 C 2.158214 0.000000 13 H 2.516398 1.091149 0.000000 14 H 3.071171 1.089443 1.764025 0.000000 15 H 2.491115 1.089088 1.761579 1.761068 0.000000 16 O 2.505878 4.320506 4.515157 4.959164 4.921684 17 O 2.851438 4.498071 4.341758 5.233585 5.148471 18 H 3.769717 5.447364 5.280198 6.147904 6.106219 19 O 3.366949 2.976428 3.343144 2.689281 3.971856 20 O 3.813969 3.493470 4.165296 3.073855 4.286970 16 17 18 19 20 16 O 0.000000 17 O 1.428592 0.000000 18 H 1.874014 0.961954 0.000000 19 O 3.685254 4.151762 4.823919 0.000000 20 O 4.106176 4.922741 5.554264 1.301738 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.189454 2.353207 -0.490289 2 6 0 1.749903 1.428082 -0.372205 3 1 0 1.999256 1.053115 -1.364368 4 1 0 2.670503 1.651979 0.165584 5 6 0 0.934444 0.411743 0.405240 6 1 0 0.670602 0.812945 1.386002 7 6 0 -0.363879 0.001577 -0.302284 8 1 0 -0.138774 -0.352139 -1.308758 9 6 0 -1.188561 -1.019329 0.455482 10 1 0 -1.455543 -0.596761 1.425447 11 1 0 -0.540539 -1.873494 0.648165 12 6 0 -2.435842 -1.461251 -0.298286 13 1 0 -2.176086 -1.897582 -1.264076 14 1 0 -3.110885 -0.625126 -0.477442 15 1 0 -2.979415 -2.213575 0.271493 16 8 0 1.690442 -0.737737 0.758635 17 8 0 2.060069 -1.431226 -0.434397 18 1 0 3.004763 -1.254060 -0.473397 19 8 0 -1.143571 1.205967 -0.572334 20 8 0 -1.520657 1.810067 0.517341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0710015 1.2642392 0.8977551 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 509.1515818418 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 = 509.1392325925 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862951567 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.79601842D+02 **** Warning!!: The largest beta MO coefficient is 0.76059315D+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= 5.97D+01 1.05D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.24D+01 5.46D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.25D-01 6.17D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.18D-02 9.30D-03. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.59D-04 9.95D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.38D-06 1.16D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.30D-08 1.01D-05. 43 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.41D-10 8.45D-07. 6 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.39D-12 7.18D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.22D-14 7.92D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.32D-15 3.72D-09. 2 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 9.73D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-15 Solved reduced A of dimension 477 with 63 vectors. Isotropic polarizability for W= 0.000000 81.90 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 -- -19.37549 -19.32656 -19.32395 -19.32222 -10.35703 Alpha occ. eigenvalues -- -10.35467 -10.28985 -10.28707 -10.27685 -1.31013 Alpha occ. eigenvalues -- -1.24908 -1.03683 -0.98972 -0.88518 -0.86370 Alpha occ. eigenvalues -- -0.78920 -0.71632 -0.69467 -0.64392 -0.62758 Alpha occ. eigenvalues -- -0.60229 -0.57876 -0.57199 -0.55697 -0.53855 Alpha occ. eigenvalues -- -0.52082 -0.49947 -0.49393 -0.47996 -0.45293 Alpha occ. eigenvalues -- -0.44268 -0.43381 -0.43106 -0.40422 -0.37815 Alpha occ. eigenvalues -- -0.36834 -0.35630 Alpha virt. eigenvalues -- 0.02605 0.03506 0.03855 0.04369 0.05446 Alpha virt. eigenvalues -- 0.05511 0.05783 0.06357 0.07501 0.07858 Alpha virt. eigenvalues -- 0.07945 0.08595 0.10375 0.10586 0.11290 Alpha virt. eigenvalues -- 0.11468 0.12082 0.12497 0.13165 0.13222 Alpha virt. eigenvalues -- 0.13803 0.14034 0.14661 0.14912 0.15215 Alpha virt. eigenvalues -- 0.15814 0.16167 0.16988 0.17418 0.17998 Alpha virt. eigenvalues -- 0.18566 0.18829 0.19552 0.20158 0.20447 Alpha virt. eigenvalues -- 0.21271 0.21739 0.21813 0.22843 0.23215 Alpha virt. eigenvalues -- 0.24070 0.24695 0.24790 0.25189 0.25300 Alpha virt. eigenvalues -- 0.25823 0.26340 0.27090 0.27629 0.28218 Alpha virt. eigenvalues -- 0.28314 0.29006 0.29103 0.29997 0.30798 Alpha virt. eigenvalues -- 0.31105 0.31585 0.31763 0.32590 0.33247 Alpha virt. eigenvalues -- 0.33948 0.34199 0.34745 0.35213 0.35646 Alpha virt. eigenvalues -- 0.36163 0.36614 0.37767 0.38075 0.38233 Alpha virt. eigenvalues -- 0.38352 0.39111 0.39271 0.39514 0.39601 Alpha virt. eigenvalues -- 0.40131 0.40820 0.41667 0.42367 0.42639 Alpha virt. eigenvalues -- 0.43140 0.43829 0.44070 0.44609 0.44828 Alpha virt. eigenvalues -- 0.45282 0.45660 0.46277 0.46777 0.47244 Alpha virt. eigenvalues -- 0.47977 0.48232 0.48694 0.49468 0.49991 Alpha virt. eigenvalues -- 0.50159 0.50673 0.52240 0.52678 0.53243 Alpha virt. eigenvalues -- 0.53291 0.53578 0.54412 0.55129 0.55241 Alpha virt. eigenvalues -- 0.55706 0.56639 0.57477 0.57816 0.58324 Alpha virt. eigenvalues -- 0.59252 0.59534 0.60023 0.60471 0.61004 Alpha virt. eigenvalues -- 0.61972 0.62250 0.62537 0.63960 0.65841 Alpha virt. eigenvalues -- 0.66679 0.67519 0.68009 0.68654 0.69668 Alpha virt. eigenvalues -- 0.70291 0.70950 0.71763 0.73137 0.73254 Alpha virt. eigenvalues -- 0.74489 0.75071 0.75672 0.76499 0.76681 Alpha virt. eigenvalues -- 0.77414 0.77726 0.78383 0.78740 0.79657 Alpha virt. eigenvalues -- 0.80103 0.80609 0.81319 0.81820 0.82573 Alpha virt. eigenvalues -- 0.82930 0.84010 0.84748 0.84866 0.86264 Alpha virt. eigenvalues -- 0.86652 0.87393 0.87881 0.88154 0.88687 Alpha virt. eigenvalues -- 0.89059 0.90316 0.90378 0.90743 0.91518 Alpha virt. eigenvalues -- 0.92086 0.93163 0.93965 0.94395 0.95035 Alpha virt. eigenvalues -- 0.95468 0.96167 0.97275 0.97650 0.98168 Alpha virt. eigenvalues -- 0.98776 0.99298 1.00403 1.01186 1.01646 Alpha virt. eigenvalues -- 1.01986 1.02174 1.03200 1.04051 1.04302 Alpha virt. eigenvalues -- 1.04868 1.06374 1.06868 1.07512 1.08204 Alpha virt. eigenvalues -- 1.08867 1.09153 1.10036 1.10477 1.11400 Alpha virt. eigenvalues -- 1.11934 1.13259 1.13878 1.14529 1.14765 Alpha virt. eigenvalues -- 1.15889 1.16077 1.17493 1.18800 1.18993 Alpha virt. eigenvalues -- 1.19391 1.19627 1.20839 1.21116 1.22671 Alpha virt. eigenvalues -- 1.23070 1.23302 1.24565 1.25008 1.26177 Alpha virt. eigenvalues -- 1.26319 1.27814 1.28299 1.29195 1.29526 Alpha virt. eigenvalues -- 1.30434 1.31544 1.31954 1.33571 1.33781 Alpha virt. eigenvalues -- 1.34388 1.35904 1.36262 1.36970 1.38569 Alpha virt. eigenvalues -- 1.39088 1.39424 1.39948 1.40796 1.42706 Alpha virt. eigenvalues -- 1.43482 1.43893 1.44190 1.45510 1.46077 Alpha virt. eigenvalues -- 1.47059 1.47872 1.48924 1.49866 1.51052 Alpha virt. eigenvalues -- 1.51215 1.52036 1.52884 1.53523 1.55040 Alpha virt. eigenvalues -- 1.56308 1.56645 1.56821 1.58064 1.58676 Alpha virt. eigenvalues -- 1.59583 1.59906 1.60265 1.60584 1.62164 Alpha virt. eigenvalues -- 1.62347 1.62872 1.63405 1.63713 1.64194 Alpha virt. eigenvalues -- 1.65256 1.65452 1.67709 1.68028 1.69196 Alpha virt. eigenvalues -- 1.69764 1.70898 1.71509 1.71797 1.73045 Alpha virt. eigenvalues -- 1.73360 1.74239 1.74751 1.75904 1.76514 Alpha virt. eigenvalues -- 1.77486 1.77537 1.79034 1.80441 1.81366 Alpha virt. eigenvalues -- 1.82843 1.83212 1.83841 1.84579 1.85595 Alpha virt. eigenvalues -- 1.87516 1.87923 1.88430 1.89898 1.90603 Alpha virt. eigenvalues -- 1.91469 1.92019 1.92848 1.93389 1.94352 Alpha virt. eigenvalues -- 1.95589 1.95745 1.97570 1.99792 2.00536 Alpha virt. eigenvalues -- 2.01457 2.02636 2.03352 2.03798 2.05791 Alpha virt. eigenvalues -- 2.06775 2.07221 2.08945 2.09387 2.10764 Alpha virt. eigenvalues -- 2.11964 2.12743 2.13416 2.13635 2.14552 Alpha virt. eigenvalues -- 2.16536 2.16767 2.17755 2.18152 2.19216 Alpha virt. eigenvalues -- 2.20980 2.21657 2.23254 2.23847 2.24813 Alpha virt. eigenvalues -- 2.25264 2.26581 2.27771 2.29515 2.30783 Alpha virt. eigenvalues -- 2.31371 2.32710 2.33814 2.34622 2.36578 Alpha virt. eigenvalues -- 2.37371 2.38141 2.39765 2.40083 2.42352 Alpha virt. eigenvalues -- 2.43331 2.45832 2.46265 2.48032 2.49589 Alpha virt. eigenvalues -- 2.50352 2.53091 2.53852 2.55013 2.57103 Alpha virt. eigenvalues -- 2.59640 2.61686 2.62633 2.66643 2.68279 Alpha virt. eigenvalues -- 2.68808 2.71051 2.72020 2.73176 2.74597 Alpha virt. eigenvalues -- 2.75402 2.77021 2.79237 2.79662 2.81845 Alpha virt. eigenvalues -- 2.85094 2.86491 2.87239 2.89862 2.92556 Alpha virt. eigenvalues -- 2.94684 2.95406 2.95720 2.98532 3.00867 Alpha virt. eigenvalues -- 3.03991 3.04481 3.07680 3.10069 3.10868 Alpha virt. eigenvalues -- 3.12501 3.13604 3.16757 3.17656 3.19993 Alpha virt. eigenvalues -- 3.21313 3.24074 3.24584 3.27045 3.27136 Alpha virt. eigenvalues -- 3.28799 3.31381 3.33738 3.34753 3.37247 Alpha virt. eigenvalues -- 3.38384 3.38692 3.40916 3.41348 3.43951 Alpha virt. eigenvalues -- 3.46180 3.46452 3.47197 3.48371 3.49097 Alpha virt. eigenvalues -- 3.50109 3.50232 3.53469 3.54386 3.55210 Alpha virt. eigenvalues -- 3.56831 3.58812 3.59376 3.60494 3.61737 Alpha virt. eigenvalues -- 3.63155 3.65331 3.66420 3.67267 3.67919 Alpha virt. eigenvalues -- 3.68506 3.70516 3.71830 3.72758 3.74442 Alpha virt. eigenvalues -- 3.75079 3.75146 3.77009 3.78116 3.79325 Alpha virt. eigenvalues -- 3.81557 3.82173 3.85382 3.85817 3.87056 Alpha virt. eigenvalues -- 3.88829 3.90122 3.91251 3.93530 3.94524 Alpha virt. eigenvalues -- 3.95789 3.96695 3.98282 3.99776 4.01272 Alpha virt. eigenvalues -- 4.01919 4.03089 4.03929 4.04680 4.06476 Alpha virt. eigenvalues -- 4.08556 4.08863 4.10686 4.11085 4.13152 Alpha virt. eigenvalues -- 4.15099 4.15716 4.16243 4.17947 4.18329 Alpha virt. eigenvalues -- 4.21255 4.21970 4.25780 4.27745 4.29198 Alpha virt. eigenvalues -- 4.31629 4.33031 4.34636 4.35444 4.35873 Alpha virt. eigenvalues -- 4.38034 4.39906 4.41019 4.41717 4.44173 Alpha virt. eigenvalues -- 4.44963 4.46228 4.47257 4.48729 4.50153 Alpha virt. eigenvalues -- 4.52383 4.53206 4.55261 4.55542 4.58014 Alpha virt. eigenvalues -- 4.59308 4.59713 4.61121 4.62234 4.63292 Alpha virt. eigenvalues -- 4.64323 4.65419 4.66028 4.69011 4.70714 Alpha virt. eigenvalues -- 4.72592 4.74185 4.75144 4.78646 4.80000 Alpha virt. eigenvalues -- 4.81957 4.83814 4.85554 4.88760 4.89061 Alpha virt. eigenvalues -- 4.90840 4.91686 4.94640 4.97889 4.98386 Alpha virt. eigenvalues -- 5.00587 5.01642 5.02121 5.04239 5.04763 Alpha virt. eigenvalues -- 5.08027 5.09127 5.10245 5.11281 5.12814 Alpha virt. eigenvalues -- 5.14333 5.16739 5.18210 5.18912 5.19631 Alpha virt. eigenvalues -- 5.21565 5.23025 5.23254 5.24952 5.26309 Alpha virt. eigenvalues -- 5.29228 5.32205 5.33676 5.35298 5.37320 Alpha virt. eigenvalues -- 5.40100 5.42755 5.45979 5.46806 5.48762 Alpha virt. eigenvalues -- 5.51532 5.53607 5.57528 5.57763 5.59267 Alpha virt. eigenvalues -- 5.61658 5.63603 5.64827 5.68947 5.75257 Alpha virt. eigenvalues -- 5.77072 5.77557 5.84969 5.85683 5.89096 Alpha virt. eigenvalues -- 5.92642 5.93537 5.94239 5.96544 5.99875 Alpha virt. eigenvalues -- 6.01836 6.03800 6.04587 6.08151 6.10863 Alpha virt. eigenvalues -- 6.16595 6.20434 6.26691 6.28793 6.29923 Alpha virt. eigenvalues -- 6.31409 6.33692 6.35809 6.39756 6.42777 Alpha virt. eigenvalues -- 6.47199 6.48502 6.49892 6.52163 6.55028 Alpha virt. eigenvalues -- 6.57591 6.58531 6.60139 6.64797 6.67592 Alpha virt. eigenvalues -- 6.68203 6.70481 6.71697 6.74108 6.77047 Alpha virt. eigenvalues -- 6.80764 6.81802 6.83847 6.89260 6.91017 Alpha virt. eigenvalues -- 6.93354 6.98568 7.00020 7.00762 7.01902 Alpha virt. eigenvalues -- 7.03759 7.09236 7.11258 7.16530 7.17746 Alpha virt. eigenvalues -- 7.19350 7.25448 7.26983 7.29901 7.34719 Alpha virt. eigenvalues -- 7.42703 7.46817 7.53771 7.61174 7.73866 Alpha virt. eigenvalues -- 7.82338 7.84280 7.98389 8.20691 8.31333 Alpha virt. eigenvalues -- 8.37202 13.66493 15.02561 15.39886 15.79885 Alpha virt. eigenvalues -- 17.34431 17.58739 17.77932 18.15771 19.23453 Beta occ. eigenvalues -- -19.36655 -19.32654 -19.32220 -19.30727 -10.35677 Beta occ. eigenvalues -- -10.35501 -10.28962 -10.28709 -10.27686 -1.28184 Beta occ. eigenvalues -- -1.24894 -1.03594 -0.96277 -0.87473 -0.86175 Beta occ. eigenvalues -- -0.78494 -0.71553 -0.68856 -0.63498 -0.62222 Beta occ. eigenvalues -- -0.57684 -0.57073 -0.56677 -0.54991 -0.52874 Beta occ. eigenvalues -- -0.49744 -0.49329 -0.48766 -0.47571 -0.45183 Beta occ. eigenvalues -- -0.44039 -0.43258 -0.42536 -0.39870 -0.36831 Beta occ. eigenvalues -- -0.34926 Beta virt. eigenvalues -- -0.03548 0.02617 0.03524 0.03880 0.04388 Beta virt. eigenvalues -- 0.05468 0.05529 0.05823 0.06375 0.07575 Beta virt. eigenvalues -- 0.07863 0.07980 0.08614 0.10456 0.10620 Beta virt. eigenvalues -- 0.11326 0.11492 0.12149 0.12547 0.13196 Beta virt. eigenvalues -- 0.13273 0.13853 0.14103 0.14745 0.14945 Beta virt. eigenvalues -- 0.15318 0.15911 0.16177 0.17033 0.17477 Beta virt. eigenvalues -- 0.18026 0.18660 0.18928 0.19580 0.20451 Beta virt. eigenvalues -- 0.20518 0.21349 0.21822 0.21950 0.23034 Beta virt. eigenvalues -- 0.23423 0.24278 0.24668 0.24848 0.25305 Beta virt. eigenvalues -- 0.25476 0.26075 0.26477 0.27130 0.27827 Beta virt. eigenvalues -- 0.28311 0.28399 0.29108 0.29251 0.30086 Beta virt. eigenvalues -- 0.30811 0.31167 0.31736 0.31843 0.32618 Beta virt. eigenvalues -- 0.33294 0.34029 0.34252 0.34824 0.35233 Beta virt. eigenvalues -- 0.35679 0.36153 0.36684 0.37839 0.38085 Beta virt. eigenvalues -- 0.38279 0.38364 0.39126 0.39337 0.39549 Beta virt. eigenvalues -- 0.39648 0.40137 0.40871 0.41684 0.42445 Beta virt. eigenvalues -- 0.42661 0.43155 0.43851 0.44087 0.44637 Beta virt. eigenvalues -- 0.44857 0.45281 0.45666 0.46313 0.46799 Beta virt. eigenvalues -- 0.47302 0.47994 0.48266 0.48713 0.49511 Beta virt. eigenvalues -- 0.50003 0.50184 0.50704 0.52261 0.52702 Beta virt. eigenvalues -- 0.53278 0.53326 0.53617 0.54452 0.55158 Beta virt. eigenvalues -- 0.55261 0.55786 0.56691 0.57605 0.57847 Beta virt. eigenvalues -- 0.58349 0.59289 0.59550 0.60079 0.60531 Beta virt. eigenvalues -- 0.61013 0.62041 0.62294 0.62546 0.63961 Beta virt. eigenvalues -- 0.65858 0.66714 0.67628 0.68034 0.68709 Beta virt. eigenvalues -- 0.69786 0.70330 0.71003 0.71842 0.73285 Beta virt. eigenvalues -- 0.73523 0.74545 0.75114 0.75703 0.76569 Beta virt. eigenvalues -- 0.76745 0.77540 0.78030 0.78425 0.78813 Beta virt. eigenvalues -- 0.79729 0.80117 0.80623 0.81458 0.82012 Beta virt. eigenvalues -- 0.82669 0.82974 0.84086 0.84905 0.84932 Beta virt. eigenvalues -- 0.86301 0.86692 0.87449 0.87910 0.88204 Beta virt. eigenvalues -- 0.88768 0.89150 0.90363 0.90514 0.90774 Beta virt. eigenvalues -- 0.91540 0.92178 0.93244 0.94063 0.94403 Beta virt. eigenvalues -- 0.95071 0.95497 0.96229 0.97298 0.97693 Beta virt. eigenvalues -- 0.98278 0.98827 0.99421 1.00423 1.01246 Beta virt. eigenvalues -- 1.01799 1.02139 1.02266 1.03412 1.04098 Beta virt. eigenvalues -- 1.04340 1.04913 1.06418 1.06923 1.07533 Beta virt. eigenvalues -- 1.08224 1.08918 1.09229 1.10101 1.10489 Beta virt. eigenvalues -- 1.11436 1.11948 1.13297 1.13982 1.14563 Beta virt. eigenvalues -- 1.14827 1.15902 1.16137 1.17536 1.18827 Beta virt. eigenvalues -- 1.19013 1.19423 1.19642 1.20888 1.21181 Beta virt. eigenvalues -- 1.22710 1.23150 1.23394 1.24617 1.25064 Beta virt. eigenvalues -- 1.26236 1.26333 1.27846 1.28334 1.29245 Beta virt. eigenvalues -- 1.29677 1.30464 1.31549 1.32005 1.33625 Beta virt. eigenvalues -- 1.33854 1.34474 1.35967 1.36287 1.37056 Beta virt. eigenvalues -- 1.38671 1.39140 1.39456 1.40045 1.40877 Beta virt. eigenvalues -- 1.42801 1.43502 1.43984 1.44317 1.45576 Beta virt. eigenvalues -- 1.46130 1.47121 1.48063 1.49023 1.49949 Beta virt. eigenvalues -- 1.51132 1.51307 1.52098 1.53063 1.53624 Beta virt. eigenvalues -- 1.55147 1.56412 1.56787 1.57090 1.58110 Beta virt. eigenvalues -- 1.58738 1.59706 1.59965 1.60356 1.60609 Beta virt. eigenvalues -- 1.62183 1.62389 1.62953 1.63464 1.63804 Beta virt. eigenvalues -- 1.64223 1.65298 1.65507 1.67741 1.68062 Beta virt. eigenvalues -- 1.69310 1.69877 1.71072 1.71586 1.71991 Beta virt. eigenvalues -- 1.73107 1.73406 1.74284 1.74836 1.75934 Beta virt. eigenvalues -- 1.76555 1.77535 1.77648 1.79206 1.80491 Beta virt. eigenvalues -- 1.81425 1.82951 1.83305 1.83924 1.84658 Beta virt. eigenvalues -- 1.85641 1.87569 1.88006 1.88483 1.89934 Beta virt. eigenvalues -- 1.90662 1.91565 1.92149 1.92912 1.93510 Beta virt. eigenvalues -- 1.94437 1.95662 1.95931 1.97856 1.99915 Beta virt. eigenvalues -- 2.00791 2.01612 2.02733 2.03576 2.04132 Beta virt. eigenvalues -- 2.05933 2.06948 2.07476 2.09099 2.09505 Beta virt. eigenvalues -- 2.10942 2.12134 2.13157 2.13661 2.14063 Beta virt. eigenvalues -- 2.14776 2.16762 2.16889 2.17967 2.18263 Beta virt. eigenvalues -- 2.19415 2.21267 2.22213 2.23482 2.24254 Beta virt. eigenvalues -- 2.25120 2.25846 2.26877 2.27996 2.29738 Beta virt. eigenvalues -- 2.30920 2.31594 2.32940 2.34386 2.35028 Beta virt. eigenvalues -- 2.36976 2.37999 2.38463 2.40184 2.40595 Beta virt. eigenvalues -- 2.42600 2.43394 2.46100 2.46481 2.48210 Beta virt. eigenvalues -- 2.49801 2.50557 2.53242 2.54144 2.55467 Beta virt. eigenvalues -- 2.57280 2.59958 2.61838 2.62833 2.66960 Beta virt. eigenvalues -- 2.68533 2.69034 2.71505 2.72310 2.73555 Beta virt. eigenvalues -- 2.74844 2.75847 2.77252 2.79359 2.80037 Beta virt. eigenvalues -- 2.81943 2.85214 2.86605 2.87452 2.90019 Beta virt. eigenvalues -- 2.92805 2.94953 2.95646 2.95894 2.98896 Beta virt. eigenvalues -- 3.01416 3.04256 3.04706 3.07831 3.10271 Beta virt. eigenvalues -- 3.11055 3.12671 3.13701 3.16832 3.17703 Beta virt. eigenvalues -- 3.20451 3.21402 3.24143 3.24682 3.27214 Beta virt. eigenvalues -- 3.27766 3.29009 3.31534 3.33841 3.35143 Beta virt. eigenvalues -- 3.37308 3.38730 3.38780 3.41201 3.41567 Beta virt. eigenvalues -- 3.44020 3.46242 3.46588 3.47272 3.48584 Beta virt. eigenvalues -- 3.49177 3.50181 3.50372 3.53535 3.54530 Beta virt. eigenvalues -- 3.55337 3.56920 3.58886 3.59417 3.60525 Beta virt. eigenvalues -- 3.61824 3.63250 3.65375 3.66496 3.67468 Beta virt. eigenvalues -- 3.68041 3.68641 3.70561 3.71954 3.72832 Beta virt. eigenvalues -- 3.74481 3.75134 3.75171 3.77085 3.78195 Beta virt. eigenvalues -- 3.79391 3.81608 3.82209 3.85483 3.85915 Beta virt. eigenvalues -- 3.87132 3.88884 3.90194 3.91291 3.93584 Beta virt. eigenvalues -- 3.94574 3.95824 3.96744 3.98396 3.99818 Beta virt. eigenvalues -- 4.01308 4.01987 4.03207 4.03958 4.04729 Beta virt. eigenvalues -- 4.06530 4.08594 4.08916 4.10709 4.11123 Beta virt. eigenvalues -- 4.13229 4.15165 4.15812 4.16302 4.18007 Beta virt. eigenvalues -- 4.18471 4.21331 4.22023 4.25894 4.27882 Beta virt. eigenvalues -- 4.29285 4.31726 4.33085 4.34826 4.35516 Beta virt. eigenvalues -- 4.35998 4.38140 4.40282 4.41152 4.41762 Beta virt. eigenvalues -- 4.44364 4.45358 4.46261 4.47398 4.48766 Beta virt. eigenvalues -- 4.50403 4.52662 4.53656 4.55489 4.55870 Beta virt. eigenvalues -- 4.58194 4.59433 4.59809 4.61717 4.62417 Beta virt. eigenvalues -- 4.63480 4.64561 4.65556 4.66145 4.69133 Beta virt. eigenvalues -- 4.71517 4.72695 4.74375 4.76375 4.79228 Beta virt. eigenvalues -- 4.80441 4.82251 4.84858 4.85630 4.88989 Beta virt. eigenvalues -- 4.89106 4.90919 4.92090 4.94777 4.98052 Beta virt. eigenvalues -- 4.98421 5.00643 5.01685 5.02168 5.04323 Beta virt. eigenvalues -- 5.04803 5.08066 5.09164 5.10286 5.11359 Beta virt. eigenvalues -- 5.12926 5.14369 5.16776 5.18268 5.18960 Beta virt. eigenvalues -- 5.19674 5.21640 5.23103 5.23320 5.24985 Beta virt. eigenvalues -- 5.26401 5.29319 5.32331 5.33743 5.35432 Beta virt. eigenvalues -- 5.37374 5.40151 5.42795 5.46128 5.46860 Beta virt. eigenvalues -- 5.48843 5.51571 5.53649 5.57583 5.57801 Beta virt. eigenvalues -- 5.59495 5.61704 5.63665 5.64911 5.69068 Beta virt. eigenvalues -- 5.75406 5.77172 5.77701 5.85399 5.85830 Beta virt. eigenvalues -- 5.89475 5.92716 5.93658 5.95139 5.96744 Beta virt. eigenvalues -- 5.99979 6.02942 6.04651 6.05567 6.08810 Beta virt. eigenvalues -- 6.10915 6.17155 6.20580 6.27179 6.29886 Beta virt. eigenvalues -- 6.31517 6.34054 6.34863 6.37601 6.40151 Beta virt. eigenvalues -- 6.43196 6.47605 6.48922 6.51213 6.53474 Beta virt. eigenvalues -- 6.56233 6.58505 6.59145 6.60277 6.65476 Beta virt. eigenvalues -- 6.68599 6.69404 6.72002 6.72343 6.75127 Beta virt. eigenvalues -- 6.77713 6.80903 6.87711 6.88538 6.89360 Beta virt. eigenvalues -- 6.91558 6.94298 6.99032 7.00329 7.02000 Beta virt. eigenvalues -- 7.04123 7.05684 7.09782 7.11410 7.16823 Beta virt. eigenvalues -- 7.20718 7.21967 7.26525 7.27266 7.32219 Beta virt. eigenvalues -- 7.35534 7.43685 7.49016 7.54703 7.61299 Beta virt. eigenvalues -- 7.73909 7.82656 7.85074 7.99698 8.20759 Beta virt. eigenvalues -- 8.32000 8.37545 13.69259 15.02912 15.39944 Beta virt. eigenvalues -- 15.80839 17.34442 17.58776 17.77917 18.15788 Beta virt. eigenvalues -- 19.23483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.374337 0.396268 -0.021514 0.001538 -0.009766 0.000957 2 C 0.396268 6.473441 0.387824 0.422193 -0.299354 -0.233511 3 H -0.021514 0.387824 0.439995 -0.015216 -0.023996 0.005617 4 H 0.001538 0.422193 -0.015216 0.372384 -0.015919 -0.027875 5 C -0.009766 -0.299354 -0.023996 -0.015919 6.152836 0.260523 6 H 0.000957 -0.233511 0.005617 -0.027875 0.260523 0.813308 7 C -0.017249 0.084032 -0.040167 -0.006059 -0.295921 -0.165196 8 H 0.012142 -0.057467 -0.042588 -0.001021 -0.063703 -0.024232 9 C -0.009829 -0.001466 0.017698 -0.000173 0.097579 0.017864 10 H 0.000811 0.007837 0.000011 -0.000167 -0.017667 -0.062668 11 H -0.000403 0.006333 0.002343 -0.000276 -0.033653 0.009599 12 C 0.000355 -0.004171 0.000880 0.000110 0.003594 0.003437 13 H -0.000494 -0.000091 0.000660 0.000113 0.006833 0.001011 14 H 0.000351 0.000169 -0.000222 0.000040 0.001826 0.000878 15 H 0.000186 0.000858 0.000061 -0.000013 -0.002533 -0.001358 16 O 0.004334 0.044905 -0.005533 0.002192 -0.348871 -0.003980 17 O -0.004057 -0.023859 0.028520 -0.001546 -0.060652 0.017672 18 H 0.000710 0.003341 0.004690 0.001550 -0.000010 0.000776 19 O 0.007902 -0.016769 -0.004521 0.001306 0.016026 0.038565 20 O 0.016937 -0.004270 -0.000888 0.001419 0.050310 -0.003477 7 8 9 10 11 12 1 H -0.017249 0.012142 -0.009829 0.000811 -0.000403 0.000355 2 C 0.084032 -0.057467 -0.001466 0.007837 0.006333 -0.004171 3 H -0.040167 -0.042588 0.017698 0.000011 0.002343 0.000880 4 H -0.006059 -0.001021 -0.000173 -0.000167 -0.000276 0.000110 5 C -0.295921 -0.063703 0.097579 -0.017667 -0.033653 0.003594 6 H -0.165196 -0.024232 0.017864 -0.062668 0.009599 0.003437 7 C 6.512125 0.187799 -0.430198 -0.011961 -0.050664 0.024504 8 H 0.187799 0.741119 -0.168630 0.019444 -0.015015 -0.013565 9 C -0.430198 -0.168630 6.233073 0.405112 0.394572 -0.041043 10 H -0.011961 0.019444 0.405112 0.552572 -0.039140 -0.063887 11 H -0.050664 -0.015015 0.394572 -0.039140 0.447280 -0.037724 12 C 0.024504 -0.013565 -0.041043 -0.063887 -0.037724 5.997606 13 H 0.001508 -0.010274 0.017873 -0.005470 -0.009628 0.389608 14 H -0.044753 -0.011568 0.033417 -0.008526 0.008776 0.367189 15 H -0.003376 0.001967 -0.032436 0.008663 0.000367 0.414259 16 O 0.056740 0.018230 0.012502 0.018506 -0.019095 0.002510 17 O -0.053228 -0.014195 0.011315 -0.005009 -0.001635 -0.004352 18 H 0.005665 -0.001994 0.000826 -0.000241 0.001289 0.000163 19 O -0.326081 0.075584 0.010649 -0.008307 0.000363 -0.004104 20 O -0.166763 -0.020428 0.003255 0.025654 0.008097 -0.003010 13 14 15 16 17 18 1 H -0.000494 0.000351 0.000186 0.004334 -0.004057 0.000710 2 C -0.000091 0.000169 0.000858 0.044905 -0.023859 0.003341 3 H 0.000660 -0.000222 0.000061 -0.005533 0.028520 0.004690 4 H 0.000113 0.000040 -0.000013 0.002192 -0.001546 0.001550 5 C 0.006833 0.001826 -0.002533 -0.348871 -0.060652 -0.000010 6 H 0.001011 0.000878 -0.001358 -0.003980 0.017672 0.000776 7 C 0.001508 -0.044753 -0.003376 0.056740 -0.053228 0.005665 8 H -0.010274 -0.011568 0.001967 0.018230 -0.014195 -0.001994 9 C 0.017873 0.033417 -0.032436 0.012502 0.011315 0.000826 10 H -0.005470 -0.008526 0.008663 0.018506 -0.005009 -0.000241 11 H -0.009628 0.008776 0.000367 -0.019095 -0.001635 0.001289 12 C 0.389608 0.367189 0.414259 0.002510 -0.004352 0.000163 13 H 0.358202 0.003199 -0.004664 -0.001191 0.001869 -0.000311 14 H 0.003199 0.353665 -0.002044 -0.000566 0.000255 0.000064 15 H -0.004664 -0.002044 0.349025 0.000736 -0.000103 0.000012 16 O -0.001191 -0.000566 0.000736 8.897127 -0.189140 0.021155 17 O 0.001869 0.000255 -0.000103 -0.189140 8.416407 0.160481 18 H -0.000311 0.000064 0.000012 0.021155 0.160481 0.674546 19 O -0.005287 0.008636 0.001423 0.001537 0.007765 -0.000884 20 O -0.001841 0.016006 0.001156 0.002476 -0.000817 0.000127 19 20 1 H 0.007902 0.016937 2 C -0.016769 -0.004270 3 H -0.004521 -0.000888 4 H 0.001306 0.001419 5 C 0.016026 0.050310 6 H 0.038565 -0.003477 7 C -0.326081 -0.166763 8 H 0.075584 -0.020428 9 C 0.010649 0.003255 10 H -0.008307 0.025654 11 H 0.000363 0.008097 12 C -0.004104 -0.003010 13 H -0.005287 -0.001841 14 H 0.008636 0.016006 15 H 0.001423 0.001156 16 O 0.001537 0.002476 17 O 0.007765 -0.000817 18 H -0.000884 0.000127 19 O 8.784940 -0.317437 20 O -0.317437 8.811943 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001613 -0.002547 -0.002726 0.000844 0.001487 -0.001319 2 C -0.002547 0.006769 0.003590 -0.000951 -0.005033 0.005775 3 H -0.002726 0.003590 0.007577 -0.001868 -0.007287 0.002629 4 H 0.000844 -0.000951 -0.001868 0.001253 0.002692 -0.001876 5 C 0.001487 -0.005033 -0.007287 0.002692 0.066319 -0.031448 6 H -0.001319 0.005775 0.002629 -0.001876 -0.031448 0.006654 7 C 0.002515 -0.002309 -0.000996 -0.000433 0.005714 0.009662 8 H 0.000311 -0.000687 -0.000220 -0.000095 -0.001035 0.000154 9 C 0.001149 -0.000433 -0.000466 0.000166 -0.005269 0.005891 10 H 0.000138 -0.001763 -0.000301 0.000152 0.017101 -0.001444 11 H 0.000149 0.003053 0.000429 -0.000196 -0.016334 0.005449 12 C -0.000110 -0.000464 0.000089 -0.000040 0.000591 0.000124 13 H -0.000071 -0.000128 -0.000005 0.000028 0.000372 -0.000243 14 H 0.000067 -0.000043 -0.000035 -0.000006 0.000553 0.000207 15 H 0.000004 0.000018 0.000032 -0.000021 -0.000148 0.000268 16 O 0.000761 -0.005070 -0.002602 0.000799 0.004964 -0.002733 17 O 0.000219 0.000214 -0.000113 -0.000098 -0.001206 -0.000294 18 H 0.000025 -0.000211 0.000034 -0.000047 -0.000185 0.000134 19 O -0.007004 0.005859 0.004777 -0.001680 -0.030322 0.001176 20 O 0.003106 -0.000221 -0.001743 0.001219 0.003545 -0.000831 7 8 9 10 11 12 1 H 0.002515 0.000311 0.001149 0.000138 0.000149 -0.000110 2 C -0.002309 -0.000687 -0.000433 -0.001763 0.003053 -0.000464 3 H -0.000996 -0.000220 -0.000466 -0.000301 0.000429 0.000089 4 H -0.000433 -0.000095 0.000166 0.000152 -0.000196 -0.000040 5 C 0.005714 -0.001035 -0.005269 0.017101 -0.016334 0.000591 6 H 0.009662 0.000154 0.005891 -0.001444 0.005449 0.000124 7 C -0.068937 -0.012451 0.014326 0.009787 -0.003378 0.000443 8 H -0.012451 0.005430 -0.001184 0.001075 -0.002932 0.002371 9 C 0.014326 -0.001184 0.036657 -0.012273 -0.003265 -0.007393 10 H 0.009787 0.001075 -0.012273 0.000921 -0.019651 0.007550 11 H -0.003378 -0.002932 -0.003265 -0.019651 0.066126 -0.021586 12 C 0.000443 0.002371 -0.007393 0.007550 -0.021586 0.016437 13 H -0.001426 0.000150 -0.002897 0.003474 -0.008901 0.005015 14 H 0.001229 -0.000568 0.004094 -0.003214 0.005458 -0.005864 15 H 0.000735 0.000029 0.000733 -0.002443 0.001153 0.000468 16 O -0.001240 0.000596 0.001430 0.002283 -0.005824 0.000596 17 O 0.000578 0.000146 -0.000408 -0.000059 -0.000054 0.000177 18 H 0.000077 -0.000029 0.000136 -0.000002 -0.000107 0.000009 19 O 0.052595 0.011194 -0.027791 0.000422 -0.006283 0.004842 20 O -0.012504 -0.000416 0.002621 -0.005879 0.005396 -0.002192 13 14 15 16 17 18 1 H -0.000071 0.000067 0.000004 0.000761 0.000219 0.000025 2 C -0.000128 -0.000043 0.000018 -0.005070 0.000214 -0.000211 3 H -0.000005 -0.000035 0.000032 -0.002602 -0.000113 0.000034 4 H 0.000028 -0.000006 -0.000021 0.000799 -0.000098 -0.000047 5 C 0.000372 0.000553 -0.000148 0.004964 -0.001206 -0.000185 6 H -0.000243 0.000207 0.000268 -0.002733 -0.000294 0.000134 7 C -0.001426 0.001229 0.000735 -0.001240 0.000578 0.000077 8 H 0.000150 -0.000568 0.000029 0.000596 0.000146 -0.000029 9 C -0.002897 0.004094 0.000733 0.001430 -0.000408 0.000136 10 H 0.003474 -0.003214 -0.002443 0.002283 -0.000059 -0.000002 11 H -0.008901 0.005458 0.001153 -0.005824 -0.000054 -0.000107 12 C 0.005015 -0.005864 0.000468 0.000596 0.000177 0.000009 13 H 0.007226 -0.004309 -0.000353 0.000265 0.000014 0.000001 14 H -0.004309 0.005780 0.000596 -0.000087 -0.000005 -0.000006 15 H -0.000353 0.000596 -0.000857 -0.000112 0.000024 0.000001 16 O 0.000265 -0.000087 -0.000112 0.006735 0.000420 -0.000142 17 O 0.000014 -0.000005 0.000024 0.000420 0.000620 0.000411 18 H 0.000001 -0.000006 0.000001 -0.000142 0.000411 -0.000183 19 O 0.004584 -0.008017 -0.001421 -0.001246 -0.000125 0.000024 20 O -0.001786 0.004369 0.000617 0.001042 0.000119 -0.000004 19 20 1 H -0.007004 0.003106 2 C 0.005859 -0.000221 3 H 0.004777 -0.001743 4 H -0.001680 0.001219 5 C -0.030322 0.003545 6 H 0.001176 -0.000831 7 C 0.052595 -0.012504 8 H 0.011194 -0.000416 9 C -0.027791 0.002621 10 H 0.000422 -0.005879 11 H -0.006283 0.005396 12 C 0.004842 -0.002192 13 H 0.004584 -0.001786 14 H -0.008017 0.004369 15 H -0.001421 0.000617 16 O -0.001246 0.001042 17 O -0.000125 0.000119 18 H 0.000024 -0.000004 19 O 0.461340 -0.170692 20 O -0.170692 0.875149 Mulliken charges and spin densities: 1 2 1 H 0.246487 -0.001389 2 C -1.186243 0.005418 3 H 0.266347 0.000795 4 H 0.265419 -0.000158 5 C 0.582516 0.005071 6 H 0.352092 -0.002066 7 C 0.739243 -0.006013 8 H 0.388395 0.001841 9 C -0.571962 0.005824 10 H 0.184434 -0.004124 11 H 0.328213 -0.001296 12 C -1.032359 0.001062 13 H 0.258376 0.001012 14 H 0.273208 0.000200 15 H 0.267812 -0.000676 16 O -0.514574 0.000834 17 O -0.285694 0.000577 18 H 0.128045 -0.000063 19 O -0.271306 0.292235 20 O -0.418449 0.700916 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.407990 0.004666 5 C 0.934608 0.003005 7 C 1.127638 -0.004172 9 C -0.059315 0.000403 12 C -0.232963 0.001598 16 O -0.514574 0.000834 17 O -0.157648 0.000514 19 O -0.271306 0.292235 20 O -0.418449 0.700916 APT charges: 1 1 H 0.028147 2 C -0.033049 3 H 0.007517 4 H -0.010074 5 C 0.405140 6 H -0.003517 7 C 0.314558 8 H -0.008172 9 C 0.024322 10 H -0.006390 11 H 0.018134 12 C 0.061773 13 H -0.015868 14 H -0.003791 15 H -0.020647 16 O -0.321216 17 O -0.298107 18 H 0.254841 19 O -0.278601 20 O -0.115000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.007459 5 C 0.401623 7 C 0.306386 9 C 0.036066 12 C 0.021467 16 O -0.321216 17 O -0.043266 19 O -0.278601 20 O -0.115000 Electronic spatial extent (au): = 1345.5589 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0861 Y= -0.7521 Z= -0.7612 Tot= 2.3445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.8246 YY= -58.9012 ZZ= -54.8845 XY= 5.1043 XZ= -2.1464 YZ= 0.7076 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7122 YY= -4.3644 ZZ= -0.3478 XY= 5.1043 XZ= -2.1464 YZ= 0.7076 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.5153 YYY= -0.5626 ZZZ= 0.1536 XYY= 7.6270 XXY= -10.3553 XXZ= -6.0300 XZZ= 1.8480 YZZ= 0.7949 YYZ= -0.0604 XYZ= 4.2563 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -843.8482 YYYY= -579.7617 ZZZZ= -159.3736 XXXY= -56.3855 XXXZ= -23.7008 YYYX= -10.8637 YYYZ= -3.2700 ZZZX= -3.8345 ZZZY= 6.3708 XXYY= -256.2818 XXZZ= -188.7514 YYZZ= -122.7400 XXYZ= 6.1774 YYXZ= -1.0564 ZZXY= -7.3714 N-N= 5.091392325925D+02 E-N=-2.185232275938D+03 KE= 4.950152564992D+02 Exact polarizability: 88.339 -0.873 84.700 -3.398 3.839 72.650 Approx polarizability: 84.505 -5.565 87.826 -4.661 6.919 89.180 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00005 0.22976 0.08199 0.07664 2 C(13) -0.00061 -0.68278 -0.24363 -0.22775 3 H(1) 0.00000 -0.00651 -0.00232 -0.00217 4 H(1) -0.00003 -0.13085 -0.04669 -0.04365 5 C(13) 0.00417 4.68433 1.67148 1.56252 6 H(1) -0.00002 -0.07356 -0.02625 -0.02454 7 C(13) -0.01014 -11.39816 -4.06715 -3.80202 8 H(1) -0.00036 -1.59688 -0.56981 -0.53266 9 C(13) 0.00314 3.52438 1.25759 1.17561 10 H(1) -0.00009 -0.38685 -0.13804 -0.12904 11 H(1) -0.00039 -1.75446 -0.62604 -0.58523 12 C(13) -0.00057 -0.64008 -0.22840 -0.21351 13 H(1) 0.00001 0.05563 0.01985 0.01856 14 H(1) 0.00002 0.06753 0.02410 0.02253 15 H(1) 0.00002 0.07316 0.02611 0.02440 16 O(17) 0.00012 -0.07390 -0.02637 -0.02465 17 O(17) -0.00043 0.25946 0.09258 0.08655 18 H(1) -0.00002 -0.07612 -0.02716 -0.02539 19 O(17) 0.04052 -24.56470 -8.76530 -8.19390 20 O(17) 0.03959 -23.99946 -8.56360 -8.00536 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.010123 -0.004861 -0.005262 2 Atom 0.008112 -0.004482 -0.003630 3 Atom 0.004515 -0.002814 -0.001702 4 Atom 0.004240 -0.002081 -0.002159 5 Atom 0.010156 -0.009552 -0.000604 6 Atom 0.006809 -0.005083 -0.001726 7 Atom -0.001540 0.010192 -0.008652 8 Atom -0.001518 0.006430 -0.004912 9 Atom -0.010087 0.009620 0.000467 10 Atom -0.008365 0.010112 -0.001747 11 Atom -0.002179 0.005173 -0.002994 12 Atom -0.002676 0.006336 -0.003660 13 Atom -0.002299 0.004048 -0.001749 14 Atom 0.000860 0.004003 -0.004863 15 Atom -0.001044 0.003058 -0.002014 16 Atom 0.011564 -0.005539 -0.006025 17 Atom -0.001298 0.001424 -0.000126 18 Atom 0.001296 -0.000240 -0.001056 19 Atom 0.933068 -0.074833 -0.858234 20 Atom 1.682275 -0.179388 -1.502887 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005597 -0.003515 -0.000379 2 Atom 0.000002 -0.001335 0.000039 3 Atom -0.000978 -0.002951 0.000363 4 Atom 0.000206 0.000035 -0.000014 5 Atom -0.001050 0.017577 0.006761 6 Atom -0.007292 0.007069 -0.002640 7 Atom -0.011580 -0.000347 -0.000188 8 Atom -0.008612 -0.005001 0.007811 9 Atom 0.005049 -0.009627 -0.014786 10 Atom -0.000974 -0.000295 -0.007755 11 Atom -0.002814 0.000035 -0.001839 12 Atom 0.003852 0.000048 0.000885 13 Atom 0.001689 0.000622 0.002398 14 Atom 0.008266 0.001351 0.002489 15 Atom 0.002192 -0.000069 -0.000203 16 Atom -0.001274 0.001748 -0.000903 17 Atom -0.001972 -0.000093 0.003590 18 Atom -0.001414 -0.000356 0.000219 19 Atom 1.097301 -0.005986 -0.025291 20 Atom 2.041870 -0.029039 -0.042686 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0072 -3.820 -1.363 -1.274 -0.3572 0.7862 -0.5043 1 H(1) Bbb -0.0055 -2.929 -1.045 -0.977 -0.0035 0.5388 0.8424 Bcc 0.0127 6.749 2.408 2.251 0.9340 0.3026 -0.1897 Baa -0.0045 -0.602 -0.215 -0.201 -0.0059 0.9985 -0.0543 2 C(13) Bbb -0.0038 -0.507 -0.181 -0.169 0.1114 0.0546 0.9923 Bcc 0.0083 1.109 0.396 0.370 0.9938 -0.0002 -0.1115 Baa -0.0029 -1.574 -0.561 -0.525 0.2313 0.9330 0.2757 3 H(1) Bbb -0.0029 -1.531 -0.546 -0.511 0.3099 -0.3392 0.8882 Bcc 0.0058 3.105 1.108 1.036 0.9222 -0.1200 -0.3676 Baa -0.0022 -1.154 -0.412 -0.385 -0.0116 0.1949 0.9808 4 H(1) Bbb -0.0021 -1.112 -0.397 -0.371 -0.0308 0.9803 -0.1952 Bcc 0.0042 2.266 0.809 0.756 0.9995 0.0325 0.0053 Baa -0.0181 -2.423 -0.864 -0.808 -0.4423 -0.5911 0.6745 5 C(13) Bbb -0.0054 -0.727 -0.259 -0.243 -0.4240 0.8005 0.4235 Bcc 0.0235 3.150 1.124 1.051 0.7903 0.0987 0.6047 Baa -0.0087 -4.617 -1.647 -1.540 0.4805 0.8619 -0.1618 6 H(1) Bbb -0.0052 -2.797 -0.998 -0.933 -0.3134 0.3411 0.8862 Bcc 0.0139 7.414 2.645 2.473 0.8191 -0.3751 0.4341 Baa -0.0090 -1.214 -0.433 -0.405 0.6040 0.3705 0.7057 7 C(13) Bbb -0.0083 -1.108 -0.395 -0.370 -0.6009 -0.3699 0.7086 Bcc 0.0173 2.322 0.829 0.775 -0.5235 0.8520 0.0008 Baa -0.0090 -4.811 -1.717 -1.605 0.2189 -0.3404 0.9144 8 H(1) Bbb -0.0070 -3.750 -1.338 -1.251 0.8421 0.5394 -0.0008 Bcc 0.0160 8.561 3.055 2.856 -0.4929 0.7702 0.4047 Baa -0.0164 -2.206 -0.787 -0.736 0.7676 0.1973 0.6098 9 C(13) Bbb -0.0070 -0.939 -0.335 -0.313 -0.5740 0.6348 0.5173 Bcc 0.0234 3.144 1.122 1.049 0.2850 0.7471 -0.6005 Baa -0.0086 -4.563 -1.628 -1.522 0.9732 0.1297 0.1900 10 H(1) Bbb -0.0054 -2.890 -1.031 -0.964 -0.2276 0.4236 0.8768 Bcc 0.0140 7.453 2.660 2.486 -0.0333 0.8965 -0.4418 Baa -0.0038 -2.018 -0.720 -0.673 0.5681 0.3331 0.7526 11 H(1) Bbb -0.0027 -1.425 -0.508 -0.475 0.7642 0.1258 -0.6326 Bcc 0.0065 3.443 1.228 1.148 -0.3054 0.9345 -0.1831 Baa -0.0042 -0.568 -0.203 -0.189 0.8241 -0.3384 0.4543 12 C(13) Bbb -0.0036 -0.482 -0.172 -0.161 -0.4502 0.0955 0.8878 Bcc 0.0078 1.049 0.374 0.350 0.3438 0.9361 0.0736 Baa -0.0027 -1.454 -0.519 -0.485 0.9670 -0.1759 -0.1843 13 H(1) Bbb -0.0026 -1.393 -0.497 -0.465 0.1107 -0.3615 0.9258 Bcc 0.0053 2.847 1.016 0.950 0.2294 0.9156 0.3301 Baa -0.0063 -3.355 -1.197 -1.119 0.6194 -0.6154 0.4874 14 H(1) Bbb -0.0050 -2.686 -0.958 -0.896 -0.4759 0.1994 0.8566 Bcc 0.0113 6.041 2.156 2.015 0.6243 0.7626 0.1694 Baa -0.0020 -1.083 -0.386 -0.361 -0.4018 0.2087 0.8916 15 H(1) Bbb -0.0020 -1.060 -0.378 -0.353 0.8249 -0.3403 0.4514 Bcc 0.0040 2.143 0.765 0.715 0.3976 0.9169 -0.0354 Baa -0.0067 0.488 0.174 0.163 -0.0381 0.5742 0.8178 16 O(17) Bbb -0.0051 0.369 0.132 0.123 0.1217 0.8150 -0.5666 Bcc 0.0118 -0.857 -0.306 -0.286 0.9918 -0.0780 0.1010 Baa -0.0037 0.266 0.095 0.089 0.4890 0.6201 -0.6134 17 O(17) Bbb -0.0011 0.078 0.028 0.026 0.8322 -0.1210 0.5411 Bcc 0.0048 -0.344 -0.123 -0.115 -0.2614 0.7751 0.5752 Baa -0.0011 -0.593 -0.212 -0.198 0.0002 -0.2437 0.9699 18 H(1) Bbb -0.0011 -0.576 -0.206 -0.192 0.5230 0.8266 0.2076 Bcc 0.0022 1.169 0.417 0.390 0.8523 -0.5072 -0.1276 Baa -0.8623 62.393 22.263 20.812 -0.1074 0.1811 0.9776 19 O(17) Bbb -0.7745 56.041 19.997 18.693 -0.5290 0.8221 -0.2105 Bcc 1.6367 -118.434 -42.260 -39.505 0.8418 0.5398 -0.0075 Baa -1.5189 109.906 39.217 36.661 -0.3224 0.5167 0.7932 20 O(17) Bbb -1.4771 106.881 38.138 35.652 -0.4345 0.6636 -0.6089 Bcc 2.9960 -216.787 -77.355 -72.312 0.8410 0.5409 -0.0106 --------------------------------------------------------------------------------- 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 --- -8.1855 -3.5668 -0.0011 -0.0007 0.0006 8.3190 Low frequencies --- 44.4136 74.3174 114.4406 Diagonal vibrational polarizability: 19.8225759 41.5405134 53.2391837 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 -- 44.4038 74.3075 114.4399 Red. masses -- 3.9183 2.7825 7.0625 Frc consts -- 0.0046 0.0091 0.0545 IR Inten -- 3.0313 0.5442 1.8653 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.08 0.41 -0.01 0.00 0.06 0.14 0.06 0.11 2 6 -0.07 0.05 0.20 0.01 0.01 0.04 0.13 0.05 0.11 3 1 -0.14 0.22 0.12 0.04 0.04 0.04 0.16 0.07 0.10 4 1 -0.03 -0.06 0.18 -0.01 0.01 0.07 0.12 0.02 0.14 5 6 -0.03 -0.07 0.09 0.01 -0.02 0.00 0.10 0.04 0.05 6 1 -0.01 -0.20 0.15 -0.03 -0.05 0.00 0.13 -0.02 0.09 7 6 -0.02 -0.05 0.06 0.03 -0.04 -0.03 0.09 0.07 0.05 8 1 0.03 -0.16 0.11 0.05 -0.04 -0.03 0.12 0.02 0.07 9 6 -0.09 0.05 0.13 0.03 -0.04 -0.04 0.08 0.11 0.08 10 1 -0.18 0.20 0.04 0.24 -0.16 0.07 0.03 0.16 0.04 11 1 -0.11 0.08 0.31 -0.03 -0.14 -0.27 0.10 0.14 0.17 12 6 -0.03 -0.05 0.07 -0.16 0.21 0.12 0.13 0.02 0.06 13 1 0.06 -0.21 0.17 -0.39 0.38 -0.02 0.19 -0.06 0.11 14 1 0.01 -0.07 -0.13 -0.13 0.30 0.43 0.12 -0.01 -0.04 15 1 -0.10 0.05 0.14 -0.10 0.14 0.08 0.12 0.06 0.10 16 8 0.02 -0.10 -0.07 0.02 -0.01 0.00 0.07 -0.02 -0.05 17 8 0.07 0.10 -0.17 0.13 0.05 0.00 -0.28 -0.12 -0.10 18 1 0.06 0.18 -0.14 0.12 0.10 0.07 -0.26 -0.28 -0.30 19 8 0.04 -0.06 -0.09 0.03 -0.04 -0.05 0.14 0.07 -0.05 20 8 0.07 0.10 -0.17 -0.10 -0.11 -0.05 -0.39 -0.16 -0.10 4 5 6 A A A Frequencies -- 134.9941 184.0839 203.2902 Red. masses -- 3.3540 2.8144 1.1355 Frc consts -- 0.0360 0.0562 0.0276 IR Inten -- 1.1976 7.1939 0.5451 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.07 -0.04 0.17 -0.05 -0.09 0.17 0.11 0.31 2 6 0.04 -0.13 -0.12 0.14 -0.05 0.08 0.01 -0.04 -0.03 3 1 -0.13 -0.14 -0.15 0.36 -0.10 0.16 -0.35 0.10 -0.17 4 1 0.13 -0.23 -0.23 0.02 -0.03 0.28 0.21 -0.33 -0.25 5 6 0.02 -0.04 -0.03 -0.03 0.00 -0.05 0.00 0.00 0.02 6 1 0.08 0.01 -0.03 -0.08 -0.01 -0.05 0.04 0.02 0.02 7 6 -0.04 0.02 0.04 -0.03 0.08 -0.10 -0.01 0.01 0.04 8 1 -0.09 0.00 0.03 -0.06 0.12 -0.12 0.01 0.00 0.04 9 6 -0.11 0.11 0.06 0.07 0.02 -0.05 0.01 -0.01 0.01 10 1 -0.25 0.24 -0.03 0.15 0.01 -0.02 0.00 -0.07 0.03 11 1 -0.13 0.14 0.26 0.16 0.08 -0.10 0.03 -0.01 -0.03 12 6 -0.01 0.00 -0.06 0.02 -0.14 0.14 0.03 -0.02 -0.01 13 1 0.15 -0.24 0.10 -0.08 -0.08 0.08 0.03 0.33 -0.17 14 1 0.08 0.00 -0.38 -0.14 -0.24 0.27 -0.15 -0.09 0.31 15 1 -0.16 0.17 0.02 0.24 -0.24 0.22 0.22 -0.31 -0.20 16 8 -0.02 -0.06 -0.01 -0.16 -0.08 -0.02 -0.02 -0.01 0.01 17 8 0.22 0.05 0.00 0.06 0.04 -0.03 0.00 0.01 0.01 18 1 0.21 0.13 0.16 0.11 -0.16 0.31 -0.02 0.10 -0.05 19 8 0.05 0.09 0.05 -0.05 0.09 -0.03 0.00 0.01 0.00 20 8 -0.17 -0.06 0.06 -0.03 0.05 0.00 -0.03 0.04 -0.03 7 8 9 A A A Frequencies -- 223.9285 249.4448 267.4809 Red. masses -- 1.2587 1.4868 1.9463 Frc consts -- 0.0372 0.0545 0.0820 IR Inten -- 4.0717 85.5773 24.4737 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.18 0.41 0.09 0.03 0.05 -0.19 0.08 0.17 2 6 0.01 0.03 0.02 0.02 -0.02 -0.02 -0.12 0.10 0.01 3 1 -0.29 0.25 -0.14 -0.09 -0.03 -0.04 -0.17 0.23 -0.05 4 1 0.19 -0.30 -0.13 0.09 -0.11 -0.10 -0.09 0.09 -0.04 5 6 -0.01 0.01 -0.03 0.01 0.03 0.02 0.00 -0.03 -0.04 6 1 -0.06 0.01 -0.04 0.03 0.05 0.02 -0.04 -0.07 -0.03 7 6 0.01 0.01 -0.07 0.02 -0.01 0.04 -0.01 -0.01 -0.05 8 1 0.01 0.04 -0.08 0.04 -0.02 0.05 -0.03 -0.01 -0.05 9 6 0.04 -0.01 -0.05 0.03 -0.03 0.03 -0.05 0.05 -0.02 10 1 0.10 -0.01 -0.04 0.02 -0.05 0.04 -0.07 0.12 -0.06 11 1 0.04 -0.01 -0.08 0.01 -0.05 0.00 -0.04 0.08 0.06 12 6 -0.01 -0.02 0.04 0.03 0.05 -0.02 -0.04 -0.06 0.02 13 1 -0.07 -0.35 0.18 0.05 -0.01 0.01 -0.06 0.06 -0.03 14 1 0.13 0.05 -0.22 0.13 0.11 -0.11 -0.19 -0.15 0.15 15 1 -0.16 0.25 0.26 -0.08 0.13 -0.03 0.12 -0.20 0.00 16 8 -0.03 0.02 0.01 -0.04 0.00 0.01 0.05 0.02 -0.02 17 8 -0.02 -0.01 0.04 -0.04 0.10 -0.06 0.03 -0.08 0.02 18 1 -0.05 0.11 -0.05 0.14 -0.72 0.54 0.15 -0.63 0.39 19 8 0.00 0.01 -0.01 -0.04 -0.07 0.00 0.11 0.08 -0.01 20 8 0.03 -0.04 0.02 0.01 -0.01 -0.01 0.02 -0.04 0.03 10 11 12 A A A Frequencies -- 295.2058 313.8677 347.8453 Red. masses -- 5.8952 3.0192 3.8114 Frc consts -- 0.3027 0.1752 0.2717 IR Inten -- 0.9934 7.2006 6.3822 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.09 0.25 0.17 0.13 0.15 0.43 0.11 0.07 2 6 -0.03 0.11 0.05 0.10 0.07 0.05 0.22 -0.02 0.05 3 1 -0.08 0.29 -0.03 0.14 0.20 0.01 0.24 -0.01 0.06 4 1 -0.01 0.10 0.03 0.08 -0.07 0.15 0.22 -0.27 0.16 5 6 0.06 -0.03 -0.05 0.00 0.04 -0.09 0.06 0.03 -0.01 6 1 0.15 -0.14 0.03 -0.04 0.02 -0.10 0.06 0.05 -0.02 7 6 -0.03 0.07 0.04 0.00 -0.01 -0.07 -0.04 -0.02 0.01 8 1 -0.10 0.13 0.00 -0.05 -0.12 -0.04 -0.05 0.01 0.00 9 6 0.09 -0.03 0.01 -0.05 0.15 0.10 -0.16 -0.04 -0.06 10 1 0.13 -0.13 0.07 -0.17 0.41 -0.05 -0.21 -0.03 -0.07 11 1 0.11 -0.04 -0.12 -0.12 0.17 0.39 -0.18 -0.05 0.00 12 6 0.08 0.09 -0.03 0.05 0.08 -0.02 -0.20 -0.11 -0.03 13 1 0.10 -0.02 0.02 0.18 0.33 -0.10 -0.25 -0.14 -0.03 14 1 0.23 0.18 -0.15 -0.08 0.00 0.11 -0.27 -0.16 0.00 15 1 -0.09 0.21 -0.02 0.15 -0.13 -0.21 -0.11 -0.12 0.05 16 8 0.08 -0.07 -0.09 -0.06 0.02 -0.04 0.23 0.14 0.00 17 8 0.17 -0.29 0.06 0.02 -0.05 0.03 -0.01 0.01 -0.01 18 1 0.18 -0.33 0.14 0.00 0.09 -0.01 0.04 -0.25 -0.05 19 8 -0.27 -0.04 0.05 -0.13 -0.12 -0.04 -0.08 -0.03 0.02 20 8 -0.14 0.23 -0.05 0.08 -0.16 0.06 -0.03 0.05 0.00 13 14 15 A A A Frequencies -- 460.8111 494.1943 577.6723 Red. masses -- 3.3964 3.3689 3.4441 Frc consts -- 0.4249 0.4848 0.6772 IR Inten -- 0.5980 13.8493 4.0595 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 -0.18 -0.04 -0.13 0.06 -0.08 0.22 0.06 -0.21 2 6 -0.10 -0.12 0.01 0.07 0.18 -0.09 -0.03 -0.06 0.05 3 1 -0.30 -0.27 0.02 -0.01 0.17 -0.11 -0.13 -0.41 0.15 4 1 0.00 0.02 -0.23 0.11 0.42 -0.25 0.05 -0.21 -0.02 5 6 0.04 -0.05 0.16 0.17 0.12 0.08 -0.11 0.15 0.14 6 1 0.02 -0.11 0.17 0.35 0.15 0.12 0.08 -0.01 0.25 7 6 0.08 0.09 -0.09 0.10 0.09 0.11 -0.09 0.15 0.12 8 1 0.22 0.19 -0.09 0.26 0.07 0.15 0.15 -0.01 0.22 9 6 0.04 0.18 -0.15 -0.07 0.01 -0.07 -0.02 0.00 0.03 10 1 0.01 0.36 -0.23 -0.13 -0.06 -0.05 0.06 -0.35 0.20 11 1 0.01 0.21 0.05 -0.12 -0.03 -0.06 0.11 0.02 -0.33 12 6 0.00 0.01 0.03 -0.13 -0.07 -0.02 0.00 -0.01 0.00 13 1 -0.12 -0.06 0.03 -0.22 -0.17 0.00 0.07 -0.05 0.04 14 1 -0.14 -0.09 0.07 -0.22 -0.15 -0.02 0.00 -0.03 -0.08 15 1 0.21 0.00 0.21 0.01 -0.06 0.14 -0.02 0.01 0.00 16 8 0.14 -0.05 0.08 -0.13 -0.13 0.00 -0.01 0.09 -0.13 17 8 -0.02 0.03 -0.02 0.02 -0.03 0.00 0.07 -0.12 -0.02 18 1 0.00 -0.07 -0.07 -0.01 0.14 0.03 0.07 -0.07 0.02 19 8 -0.16 -0.03 -0.04 0.00 -0.08 0.01 -0.01 0.05 -0.13 20 8 0.01 -0.03 0.02 0.02 -0.03 -0.01 0.08 -0.13 0.00 16 17 18 A A A Frequencies -- 667.1015 769.2066 862.5082 Red. masses -- 3.1581 1.8149 1.7708 Frc consts -- 0.8281 0.6327 0.7762 IR Inten -- 0.5312 1.2560 3.3239 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.08 0.15 0.05 0.04 -0.11 -0.21 -0.18 0.27 2 6 0.05 0.04 -0.03 0.02 0.04 0.00 -0.03 -0.10 0.01 3 1 0.08 0.28 -0.11 -0.09 -0.12 0.03 0.13 0.24 -0.07 4 1 0.01 0.24 -0.04 0.09 0.06 -0.13 -0.15 -0.02 0.20 5 6 0.11 -0.08 -0.03 0.00 0.05 0.07 0.06 -0.06 -0.07 6 1 0.14 0.02 -0.06 -0.03 -0.01 0.08 0.29 0.06 -0.05 7 6 -0.14 0.06 0.00 0.03 -0.04 -0.05 -0.05 0.11 0.10 8 1 -0.25 -0.11 0.03 0.11 0.03 -0.06 -0.03 0.06 0.12 9 6 -0.05 -0.02 0.10 0.03 -0.15 0.04 0.03 -0.02 -0.04 10 1 0.14 -0.38 0.30 -0.26 0.23 -0.20 -0.32 -0.01 -0.13 11 1 0.09 -0.03 -0.36 0.04 -0.02 0.55 0.17 0.15 0.19 12 6 0.01 -0.01 0.01 0.00 -0.04 0.00 0.03 -0.02 -0.03 13 1 0.24 0.04 0.05 -0.25 0.11 -0.13 -0.39 -0.03 -0.13 14 1 0.04 -0.01 -0.14 0.28 0.25 0.24 0.16 0.15 0.25 15 1 -0.11 -0.05 -0.16 -0.27 0.07 -0.10 -0.02 0.14 0.15 16 8 0.09 -0.10 0.12 0.00 -0.02 0.01 -0.01 0.04 -0.06 17 8 -0.04 0.07 0.01 0.01 -0.02 -0.02 -0.02 0.03 0.05 18 1 -0.03 -0.01 -0.06 0.01 0.00 -0.01 -0.02 0.01 0.03 19 8 -0.10 0.13 -0.15 -0.05 0.12 -0.07 0.01 -0.02 -0.02 20 8 0.05 -0.08 0.02 0.00 -0.01 0.02 0.02 -0.03 -0.02 19 20 21 A A A Frequencies -- 894.3665 933.9911 958.3123 Red. masses -- 2.9931 2.1430 2.7473 Frc consts -- 1.4106 1.1014 1.4865 IR Inten -- 17.7097 1.7233 22.4381 Atom AN X Y Z X Y Z X Y Z 1 1 -0.31 -0.29 0.22 -0.09 -0.08 -0.11 -0.13 -0.10 0.22 2 6 -0.02 -0.13 0.08 0.06 0.03 0.05 -0.05 -0.08 0.00 3 1 -0.13 0.00 0.01 -0.26 -0.21 0.06 0.09 0.17 -0.05 4 1 -0.02 0.10 -0.03 0.22 0.25 -0.34 -0.17 -0.07 0.20 5 6 0.13 -0.02 -0.02 0.05 -0.03 0.04 -0.01 0.08 -0.04 6 1 0.17 -0.05 0.00 -0.05 -0.27 0.11 -0.04 0.37 -0.16 7 6 0.20 -0.05 -0.04 -0.12 0.12 -0.11 0.03 0.14 -0.04 8 1 0.25 0.00 -0.04 -0.25 0.20 -0.18 0.09 0.24 -0.06 9 6 0.01 -0.03 0.09 0.01 0.00 0.03 0.06 0.00 0.07 10 1 0.27 0.02 0.14 0.09 0.09 0.01 0.19 0.12 0.06 11 1 -0.21 -0.23 -0.01 0.19 0.14 0.02 0.17 0.09 0.08 12 6 -0.10 -0.02 0.00 -0.04 -0.05 0.02 -0.12 -0.07 0.00 13 1 0.29 0.03 0.08 0.10 0.14 -0.03 0.10 0.13 -0.04 14 1 -0.17 -0.13 -0.25 0.16 0.11 -0.03 0.07 0.06 -0.12 15 1 -0.13 -0.17 -0.22 -0.32 -0.05 -0.26 -0.41 -0.11 -0.34 16 8 -0.07 0.10 -0.15 0.00 0.00 -0.08 -0.02 0.04 0.16 17 8 -0.02 0.03 0.08 -0.02 0.04 0.07 0.05 -0.09 -0.15 18 1 -0.02 0.04 0.07 -0.01 -0.01 0.02 0.03 0.03 -0.04 19 8 -0.06 0.08 -0.04 0.07 -0.10 0.06 0.03 -0.05 0.03 20 8 -0.01 0.02 0.03 0.00 0.00 -0.03 0.00 -0.01 -0.02 22 23 24 A A A Frequencies -- 994.0302 1052.6538 1088.7886 Red. masses -- 2.2433 1.9745 2.1333 Frc consts -- 1.3060 1.2891 1.4900 IR Inten -- 5.2943 1.4385 11.9932 Atom AN X Y Z X Y Z X Y Z 1 1 -0.35 -0.30 0.12 0.03 0.02 -0.14 -0.02 -0.02 -0.04 2 6 0.09 -0.05 0.08 0.00 0.03 0.05 -0.05 -0.02 0.07 3 1 -0.27 -0.04 -0.02 -0.16 -0.21 0.09 -0.17 -0.20 0.10 4 1 0.20 0.40 -0.32 0.10 0.01 -0.14 0.01 -0.06 -0.03 5 6 0.07 0.00 0.02 0.01 -0.02 -0.06 0.01 0.11 -0.11 6 1 -0.13 0.05 -0.04 -0.25 -0.13 -0.08 -0.18 0.10 -0.16 7 6 -0.06 -0.06 -0.02 0.05 -0.04 0.04 0.04 0.14 -0.06 8 1 -0.22 -0.14 -0.03 -0.24 -0.34 0.09 -0.19 0.24 -0.14 9 6 -0.06 -0.02 -0.03 0.14 0.11 0.11 -0.02 -0.11 0.09 10 1 -0.18 -0.12 -0.02 0.05 -0.12 0.18 -0.26 -0.15 0.04 11 1 -0.11 -0.06 -0.05 0.31 0.20 -0.04 -0.32 -0.32 0.18 12 6 0.08 0.04 0.00 -0.09 -0.05 -0.14 0.02 0.07 -0.04 13 1 -0.07 -0.08 0.02 -0.47 -0.16 -0.19 -0.06 -0.18 0.06 14 1 -0.02 -0.02 0.10 -0.14 -0.04 0.07 -0.26 -0.15 -0.01 15 1 0.25 0.08 0.21 -0.02 0.08 0.11 0.33 0.03 0.22 16 8 -0.07 0.14 0.07 0.00 0.00 0.02 0.05 -0.09 0.01 17 8 0.04 -0.08 -0.12 0.00 0.00 0.00 -0.01 0.02 0.03 18 1 0.02 0.06 0.03 0.00 0.00 -0.01 0.00 -0.06 -0.08 19 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.02 0.02 20 8 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 -0.02 25 26 27 A A A Frequencies -- 1117.8461 1128.3735 1155.1901 Red. masses -- 2.8547 2.0225 1.8943 Frc consts -- 2.1017 1.5172 1.4894 IR Inten -- 7.3912 10.3219 6.1414 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 -0.26 0.30 -0.07 -0.06 0.09 0.18 0.16 -0.13 2 6 0.04 -0.10 0.03 0.07 0.00 -0.06 -0.11 0.03 0.05 3 1 -0.07 0.18 -0.10 0.11 0.25 -0.14 -0.02 -0.31 0.20 4 1 -0.06 0.21 0.05 0.02 0.19 -0.04 -0.06 -0.32 0.11 5 6 -0.05 0.27 0.04 -0.09 -0.06 0.08 0.18 0.04 -0.02 6 1 0.10 0.54 -0.04 0.04 -0.08 0.13 0.55 0.10 0.05 7 6 -0.10 -0.14 -0.05 -0.11 0.01 0.04 -0.11 -0.07 0.01 8 1 -0.09 -0.30 0.01 -0.01 0.21 0.00 -0.35 -0.04 -0.06 9 6 0.02 0.04 -0.02 0.16 -0.07 0.03 0.05 -0.02 -0.05 10 1 0.15 0.11 -0.02 0.22 0.33 -0.12 0.16 0.23 -0.13 11 1 0.16 0.14 -0.07 -0.03 -0.14 0.32 0.04 0.00 0.10 12 6 -0.01 -0.01 -0.02 -0.08 0.08 -0.06 -0.02 0.03 0.00 13 1 -0.05 0.00 -0.03 0.05 -0.17 0.08 0.09 -0.02 0.05 14 1 0.00 0.01 0.01 -0.42 -0.23 -0.22 -0.10 -0.06 -0.10 15 1 -0.01 0.02 0.00 0.27 -0.08 0.07 0.07 -0.05 -0.02 16 8 0.07 -0.12 -0.07 0.00 0.03 -0.01 -0.04 0.02 0.03 17 8 0.00 0.02 0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 18 1 0.01 -0.10 -0.08 0.00 0.00 0.03 -0.01 0.05 0.02 19 8 0.03 -0.01 0.01 0.01 0.02 0.00 0.00 0.02 0.00 20 8 -0.01 0.02 0.02 0.02 -0.02 -0.02 0.01 -0.01 -0.02 28 29 30 A A A Frequencies -- 1205.0928 1229.9957 1288.5248 Red. masses -- 2.5868 4.0168 1.3440 Frc consts -- 2.2134 3.5804 1.3147 IR Inten -- 4.8276 5.9629 2.5342 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.12 -0.12 -0.01 -0.01 -0.09 -0.04 -0.04 -0.13 2 6 0.04 0.02 0.09 0.00 0.02 0.04 0.02 0.02 0.06 3 1 -0.31 -0.19 0.08 -0.09 -0.09 0.05 -0.14 -0.08 0.05 4 1 0.18 0.15 -0.22 0.06 -0.01 -0.07 0.11 0.05 -0.13 5 6 -0.06 0.01 -0.18 0.00 -0.03 -0.08 -0.06 -0.03 -0.09 6 1 -0.27 0.06 -0.26 0.16 -0.08 -0.02 0.44 0.10 -0.01 7 6 0.02 -0.01 0.22 -0.07 0.09 -0.03 -0.05 -0.03 0.00 8 1 -0.04 0.01 0.21 0.48 -0.52 0.29 0.47 0.27 0.02 9 6 0.04 -0.01 -0.16 0.04 -0.06 -0.02 -0.05 0.02 0.05 10 1 0.00 0.18 -0.25 -0.11 0.08 -0.13 0.42 0.21 0.10 11 1 0.06 0.07 0.12 0.08 0.01 0.12 -0.16 -0.10 -0.10 12 6 -0.05 0.00 0.09 -0.03 0.05 0.02 0.04 -0.04 -0.05 13 1 0.33 0.15 0.12 0.14 -0.02 0.09 -0.17 -0.03 -0.11 14 1 0.06 0.02 -0.20 -0.12 -0.06 -0.13 0.07 0.04 0.18 15 1 -0.12 -0.15 -0.19 0.08 -0.08 -0.04 -0.01 0.12 0.11 16 8 0.03 -0.04 0.02 0.00 0.00 0.03 0.01 0.00 0.02 17 8 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 18 1 0.01 -0.06 -0.08 0.00 -0.02 -0.04 0.01 -0.03 -0.05 19 8 -0.03 0.04 0.01 0.10 -0.15 -0.23 0.00 0.01 0.01 20 8 0.02 -0.04 -0.04 -0.09 0.15 0.25 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 1323.1197 1357.8784 1371.5363 Red. masses -- 1.2784 1.3184 1.2989 Frc consts -- 1.3186 1.4323 1.4396 IR Inten -- 3.7002 6.9580 3.5931 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 -0.05 -0.06 -0.05 0.02 0.14 0.08 -0.18 2 6 0.00 0.01 0.02 0.03 -0.01 -0.01 -0.02 0.01 0.05 3 1 -0.03 -0.02 0.02 -0.07 0.03 -0.05 0.02 0.08 0.03 4 1 0.04 0.00 -0.04 -0.03 0.04 0.05 0.11 0.09 -0.20 5 6 -0.02 -0.01 -0.03 -0.07 0.04 -0.04 -0.05 -0.10 0.04 6 1 0.26 -0.01 0.04 0.46 -0.42 0.29 0.22 0.69 -0.21 7 6 0.00 -0.03 -0.07 0.01 0.03 -0.04 0.01 0.02 -0.04 8 1 0.43 -0.01 0.02 -0.09 -0.42 0.09 -0.06 -0.19 0.02 9 6 -0.02 -0.04 0.02 0.07 0.04 -0.02 0.06 0.03 -0.01 10 1 -0.36 -0.24 0.02 -0.20 -0.10 -0.04 -0.22 -0.16 0.00 11 1 0.55 0.38 0.03 -0.32 -0.24 0.00 -0.18 -0.14 0.03 12 6 -0.03 0.06 0.01 0.00 -0.02 0.03 0.00 -0.01 0.03 13 1 0.13 -0.07 0.11 -0.05 0.06 -0.03 -0.05 0.03 -0.01 14 1 -0.15 -0.06 -0.09 0.03 -0.02 -0.08 -0.01 -0.03 -0.08 15 1 0.12 -0.06 0.00 -0.12 -0.03 -0.10 -0.08 -0.03 -0.09 16 8 0.00 0.00 0.01 -0.01 0.00 0.04 0.02 0.00 -0.03 17 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 18 1 0.00 -0.02 -0.03 0.02 -0.11 -0.17 -0.03 0.15 0.25 19 8 -0.02 0.02 0.06 -0.01 0.02 0.05 0.00 0.00 0.02 20 8 0.01 -0.01 -0.04 0.01 -0.01 -0.03 0.00 0.00 -0.01 34 35 36 A A A Frequencies -- 1398.4692 1400.3154 1413.1703 Red. masses -- 1.1601 1.4597 1.4672 Frc consts -- 1.3367 1.6864 1.7264 IR Inten -- 59.5930 1.6493 5.5539 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.04 -0.02 0.05 0.04 0.05 -0.16 -0.07 0.10 2 6 -0.02 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.03 -0.02 3 1 0.08 0.03 0.02 0.10 -0.02 0.03 -0.04 -0.15 0.04 4 1 0.04 -0.01 -0.07 -0.01 -0.04 -0.02 -0.01 -0.13 0.09 5 6 0.02 -0.04 0.04 0.10 0.01 0.00 0.03 0.02 -0.01 6 1 -0.10 0.23 -0.10 -0.45 -0.06 -0.12 -0.10 -0.07 -0.01 7 6 -0.02 0.00 0.00 -0.11 0.04 -0.03 -0.08 -0.09 0.02 8 1 0.05 0.03 0.00 0.58 -0.44 0.30 0.28 0.54 -0.13 9 6 0.02 0.01 0.00 0.02 -0.01 0.00 0.10 0.10 0.01 10 1 -0.06 -0.03 0.00 0.07 0.13 -0.04 -0.40 -0.36 0.06 11 1 -0.05 -0.04 0.00 -0.17 -0.15 -0.02 -0.22 -0.14 0.02 12 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.03 13 1 -0.03 0.01 -0.01 -0.06 0.01 -0.03 -0.10 0.11 -0.05 14 1 -0.01 -0.02 -0.02 -0.02 -0.03 -0.01 -0.04 -0.08 -0.16 15 1 -0.03 0.00 -0.02 -0.04 0.02 -0.02 -0.14 -0.01 -0.09 16 8 -0.06 0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 17 8 0.04 0.02 0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 18 1 0.12 -0.52 -0.77 -0.02 0.08 0.11 -0.02 0.07 0.09 19 8 0.00 0.00 0.00 -0.02 0.03 0.08 0.01 -0.01 -0.03 20 8 0.00 0.00 0.00 0.01 -0.02 -0.05 0.00 0.01 0.02 37 38 39 A A A Frequencies -- 1419.4766 1426.8393 1487.7982 Red. masses -- 1.3418 1.2715 1.0773 Frc consts -- 1.5929 1.5252 1.4050 IR Inten -- 15.3673 4.3908 3.8656 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 0.19 -0.24 -0.12 -0.05 0.07 0.01 0.01 0.02 2 6 -0.07 -0.10 0.06 0.02 0.03 -0.02 0.00 0.00 0.00 3 1 0.21 0.46 -0.09 -0.04 -0.12 0.03 0.01 -0.01 0.01 4 1 0.05 0.35 -0.33 -0.01 -0.10 0.08 0.00 0.02 0.00 5 6 0.03 0.05 -0.03 0.00 -0.02 0.01 0.00 0.00 0.00 6 1 -0.03 -0.24 0.07 0.02 0.08 -0.02 0.01 -0.01 0.01 7 6 -0.02 -0.04 0.01 -0.01 0.01 -0.02 -0.01 0.01 -0.01 8 1 0.04 0.18 -0.05 0.05 -0.06 0.02 0.02 -0.06 0.02 9 6 0.02 0.03 0.00 0.04 0.02 0.00 -0.03 0.02 -0.07 10 1 -0.09 -0.08 0.02 -0.09 -0.08 0.02 0.41 -0.47 0.28 11 1 -0.04 -0.02 0.00 -0.10 -0.08 0.04 -0.07 0.14 0.68 12 6 -0.03 -0.02 -0.01 -0.12 -0.05 -0.06 0.01 0.00 0.00 13 1 0.14 0.06 0.00 0.53 0.13 0.05 -0.06 0.11 -0.07 14 1 0.10 0.09 0.03 0.34 0.36 0.20 0.01 -0.03 -0.13 15 1 0.07 0.00 0.11 0.33 0.01 0.42 0.04 0.02 0.06 16 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 19 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1498.8987 1506.5861 1507.8137 Red. masses -- 1.0424 1.0432 1.0561 Frc consts -- 1.3798 1.3952 1.4147 IR Inten -- 7.7841 8.3224 0.7512 Atom AN X Y Z X Y Z X Y Z 1 1 0.34 0.27 0.52 0.03 0.00 -0.07 -0.19 -0.04 0.35 2 6 0.00 -0.02 -0.04 0.01 0.00 0.00 -0.04 0.02 -0.01 3 1 -0.08 -0.42 0.11 -0.11 0.04 -0.04 0.62 -0.17 0.23 4 1 -0.19 0.54 0.06 -0.05 0.02 0.09 0.28 -0.14 -0.47 5 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 -0.03 0.02 -0.01 6 1 0.06 0.05 -0.03 0.00 0.01 0.00 0.06 -0.05 0.04 7 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 8 1 0.03 0.02 0.00 -0.02 -0.03 0.00 -0.05 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 -0.01 0.00 10 1 -0.02 0.01 -0.01 -0.05 0.07 -0.05 0.00 0.03 -0.02 11 1 0.01 0.00 -0.03 0.09 0.02 -0.06 0.03 0.01 -0.03 12 6 0.00 0.00 0.00 0.02 -0.04 0.00 0.00 -0.01 0.00 13 1 -0.01 0.01 0.00 0.15 0.55 -0.22 0.00 0.12 -0.05 14 1 0.00 0.00 -0.01 -0.26 -0.28 -0.18 -0.02 -0.04 -0.07 15 1 0.00 0.00 0.00 -0.19 0.43 0.40 -0.01 0.06 0.08 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 -0.01 0.03 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 -- 1511.7501 3051.9880 3062.8931 Red. masses -- 1.0508 1.0370 1.0360 Frc consts -- 1.4149 5.6909 5.7263 IR Inten -- 7.5769 24.6557 13.3522 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.04 0.00 0.01 0.00 0.25 -0.40 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.03 3 1 0.04 -0.02 0.02 0.00 0.00 -0.01 -0.14 0.22 0.56 4 1 0.02 0.00 -0.03 0.01 0.00 0.01 -0.52 -0.12 -0.31 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.12 0.02 0.01 -0.02 -0.04 0.00 0.01 0.01 11 1 -0.05 0.00 0.11 -0.01 0.01 0.00 0.01 -0.01 0.00 12 6 0.02 0.01 -0.04 -0.03 -0.02 -0.03 0.00 0.00 0.00 13 1 0.38 -0.24 0.19 -0.18 0.27 0.61 0.00 0.00 0.01 14 1 -0.32 -0.13 0.60 0.31 -0.41 0.08 0.01 -0.01 0.00 15 1 -0.41 0.26 -0.09 0.24 0.34 -0.27 0.01 0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3074.3380 3086.7753 3105.0608 Red. masses -- 1.0634 1.0844 1.0863 Frc consts -- 5.9217 6.0875 6.1706 IR Inten -- 7.7122 0.6191 8.3327 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.01 0.00 0.03 -0.04 0.01 0.02 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 3 1 0.00 0.00 -0.01 0.02 -0.04 -0.09 0.01 -0.02 -0.05 4 1 0.01 0.00 0.01 -0.07 -0.01 -0.04 -0.05 -0.01 -0.03 5 6 0.00 0.00 0.00 0.02 -0.03 -0.07 0.01 -0.01 -0.02 6 1 0.00 -0.01 -0.01 -0.22 0.35 0.84 -0.06 0.11 0.26 7 6 0.00 0.00 0.01 0.00 0.01 0.02 0.01 -0.02 -0.07 8 1 0.03 -0.05 -0.13 0.07 -0.10 -0.28 -0.18 0.28 0.80 9 6 -0.01 0.01 -0.07 0.00 0.00 0.00 -0.02 0.02 0.00 10 1 -0.22 0.33 0.74 0.00 0.00 -0.01 0.01 -0.02 -0.05 11 1 0.29 -0.40 0.07 -0.02 0.03 -0.01 0.21 -0.28 0.06 12 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 13 1 0.01 -0.02 -0.04 0.00 0.00 0.00 -0.01 0.03 0.06 14 1 0.02 -0.03 0.01 0.00 0.00 0.00 -0.07 0.09 -0.02 15 1 0.06 0.09 -0.07 0.00 -0.01 0.00 0.02 0.02 -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 49 50 51 A A A Frequencies -- 3115.5564 3129.5108 3138.2833 Red. masses -- 1.0991 1.1019 1.1020 Frc consts -- 6.2858 6.3586 6.3947 IR Inten -- 3.4740 26.5704 20.8210 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 0.02 -0.01 0.01 0.02 0.01 -0.01 -0.03 4 1 0.02 0.00 0.01 0.02 0.00 0.01 -0.03 -0.01 -0.01 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.03 -0.06 0.01 -0.01 -0.03 0.00 0.00 0.01 7 6 -0.01 0.01 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 8 1 0.06 -0.10 -0.27 0.04 -0.05 -0.15 -0.02 0.03 0.08 9 6 -0.03 0.04 0.01 -0.02 0.03 0.02 0.03 -0.04 -0.01 10 1 0.06 -0.09 -0.23 0.09 -0.14 -0.32 -0.07 0.10 0.25 11 1 0.29 -0.39 0.09 0.21 -0.28 0.07 -0.30 0.40 -0.09 12 6 0.05 -0.04 -0.04 -0.03 -0.03 0.06 0.02 -0.07 0.01 13 1 -0.13 0.21 0.47 0.10 -0.18 -0.38 -0.04 0.07 0.18 14 1 -0.31 0.40 -0.09 -0.09 0.10 -0.01 -0.41 0.50 -0.11 15 1 -0.10 -0.17 0.11 0.35 0.49 -0.37 0.22 0.28 -0.23 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 -- 3140.1756 3151.5936 3838.3679 Red. masses -- 1.1031 1.1010 1.0685 Frc consts -- 6.4086 6.4434 9.2750 IR Inten -- 17.3359 8.9491 44.7048 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.03 -0.01 -0.45 0.74 -0.10 0.00 0.00 0.00 2 6 -0.04 -0.03 -0.08 0.06 -0.07 -0.01 0.00 0.00 0.00 3 1 -0.17 0.24 0.62 -0.07 0.11 0.32 0.00 0.00 0.00 4 1 0.60 0.14 0.34 -0.26 -0.08 -0.16 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 0.05 0.13 -0.02 0.02 0.06 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 -0.01 0.02 0.05 0.00 0.01 0.01 0.00 0.00 0.00 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 0.02 0.00 0.00 0.01 0.00 0.00 0.00 11 1 -0.02 0.02 -0.01 -0.01 0.01 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 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.02 0.00 0.00 0.01 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 -0.06 -0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.98 0.19 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 -- 871.434051427.531412010.28238 X 0.99111 0.13285 -0.00688 Y -0.13286 0.99113 -0.00128 Z 0.00665 0.00218 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09939 0.06067 0.04309 Rotational constants (GHZ): 2.07100 1.26424 0.89776 Zero-point vibrational energy 435740.6 (Joules/Mol) 104.14451 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 63.89 106.91 164.65 194.23 264.86 (Kelvin) 292.49 322.18 358.90 384.84 424.73 451.59 500.47 663.00 711.03 831.14 959.81 1106.72 1240.96 1286.79 1343.80 1378.80 1430.19 1514.53 1566.52 1608.33 1623.48 1662.06 1733.86 1769.69 1853.90 1903.67 1953.68 1973.33 2012.08 2014.74 2033.23 2042.31 2052.90 2140.61 2156.58 2167.64 2169.40 2175.07 4391.12 4406.81 4423.28 4441.18 4467.48 4482.59 4502.66 4515.28 4518.01 4534.43 5522.55 Zero-point correction= 0.165965 (Hartree/Particle) Thermal correction to Energy= 0.176983 Thermal correction to Enthalpy= 0.177927 Thermal correction to Gibbs Free Energy= 0.128591 Sum of electronic and zero-point Energies= -497.696987 Sum of electronic and thermal Energies= -497.685969 Sum of electronic and thermal Enthalpies= -497.685025 Sum of electronic and thermal Free Energies= -497.734361 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.058 38.441 103.836 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.304 Vibrational 109.281 32.479 32.540 Vibration 1 0.595 1.980 5.052 Vibration 2 0.599 1.966 4.036 Vibration 3 0.607 1.937 3.192 Vibration 4 0.613 1.918 2.874 Vibration 5 0.631 1.862 2.287 Vibration 6 0.639 1.835 2.103 Vibration 7 0.649 1.805 1.927 Vibration 8 0.662 1.764 1.735 Vibration 9 0.673 1.733 1.612 Vibration 10 0.689 1.683 1.444 Vibration 11 0.702 1.647 1.342 Vibration 12 0.725 1.580 1.176 Vibration 13 0.819 1.337 0.764 Vibration 14 0.850 1.263 0.673 Vibration 15 0.934 1.080 0.490 Q Log10(Q) Ln(Q) Total Bot 0.712029D-59 -59.147503 -136.192158 Total V=0 0.155190D+18 17.190864 39.583427 Vib (Bot) 0.101932D-72 -72.991691 -168.069579 Vib (Bot) 1 0.465791D+01 0.668191 1.538568 Vib (Bot) 2 0.277386D+01 0.443085 1.020241 Vib (Bot) 3 0.178797D+01 0.252359 0.581079 Vib (Bot) 4 0.150825D+01 0.178475 0.410953 Vib (Bot) 5 0.108953D+01 0.037239 0.085746 Vib (Bot) 6 0.979598D+00 -0.008952 -0.020613 Vib (Bot) 7 0.881869D+00 -0.054596 -0.125712 Vib (Bot) 8 0.782630D+00 -0.106443 -0.245095 Vib (Bot) 9 0.723449D+00 -0.140592 -0.323725 Vib (Bot) 10 0.645945D+00 -0.189804 -0.437041 Vib (Bot) 11 0.601102D+00 -0.221052 -0.508990 Vib (Bot) 12 0.531147D+00 -0.274785 -0.632716 Vib (Bot) 13 0.368858D+00 -0.433141 -0.997343 Vib (Bot) 14 0.334278D+00 -0.475893 -1.095784 Vib (Bot) 15 0.264401D+00 -0.577737 -1.330288 Vib (V=0) 0.222165D+04 3.346676 7.706006 Vib (V=0) 1 0.518467D+01 0.714721 1.645707 Vib (V=0) 2 0.331857D+01 0.520951 1.199533 Vib (V=0) 3 0.235656D+01 0.372279 0.857204 Vib (V=0) 4 0.208897D+01 0.319933 0.736672 Vib (V=0) 5 0.169878D+01 0.230137 0.529911 Vib (V=0) 6 0.159982D+01 0.204072 0.469894 Vib (V=0) 7 0.151375D+01 0.180055 0.414591 Vib (V=0) 8 0.142871D+01 0.154945 0.356775 Vib (V=0) 9 0.137942D+01 0.139696 0.321663 Vib (V=0) 10 0.131685D+01 0.119537 0.275243 Vib (V=0) 11 0.128187D+01 0.107845 0.248322 Vib (V=0) 12 0.122946D+01 0.089716 0.206578 Vib (V=0) 13 0.112133D+01 0.049735 0.114519 Vib (V=0) 14 0.110145D+01 0.041965 0.096627 Vib (V=0) 15 0.106560D+01 0.027596 0.063542 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.566089D+06 5.752885 13.246507 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002439 0.000005111 0.000001985 2 6 -0.000015281 0.000003622 -0.000007654 3 1 0.000005788 -0.000002878 -0.000005057 4 1 0.000002375 -0.000001443 0.000004744 5 6 0.000001587 -0.000020419 -0.000013824 6 1 -0.000001222 0.000004922 0.000017487 7 6 0.000008281 -0.000003180 -0.000000777 8 1 -0.000001062 -0.000002349 -0.000012306 9 6 0.000008703 -0.000006040 -0.000007101 10 1 -0.000000475 0.000002231 0.000009179 11 1 -0.000003732 -0.000005882 0.000009938 12 6 0.000001729 -0.000000442 -0.000002000 13 1 0.000002049 -0.000002472 -0.000004485 14 1 -0.000007697 0.000005010 -0.000002447 15 1 -0.000000251 0.000001597 0.000001819 16 8 0.000011430 0.000006966 0.000009915 17 8 -0.000016605 -0.000002453 -0.000012786 18 1 0.000009405 0.000004650 0.000006053 19 8 -0.000032915 0.000053992 0.000095126 20 8 0.000030332 -0.000040544 -0.000087807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095126 RMS 0.000020953 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101545 RMS 0.000012055 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 --- 0.00125 0.00196 0.00251 0.00318 0.00726 Eigenvalues --- 0.00758 0.01418 0.03440 0.03741 0.03902 Eigenvalues --- 0.04012 0.04488 0.04553 0.04562 0.04582 Eigenvalues --- 0.05406 0.05698 0.06495 0.07047 0.07300 Eigenvalues --- 0.10676 0.12294 0.12365 0.13242 0.14023 Eigenvalues --- 0.14362 0.16065 0.16646 0.18194 0.18738 Eigenvalues --- 0.19532 0.20402 0.21203 0.25464 0.28159 Eigenvalues --- 0.28804 0.29998 0.30623 0.32124 0.32801 Eigenvalues --- 0.33668 0.33803 0.33990 0.34153 0.34238 Eigenvalues --- 0.34537 0.34691 0.34849 0.34883 0.35111 Eigenvalues --- 0.35976 0.44588 0.52820 0.53128 Angle between quadratic step and forces= 81.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00095621 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05616 0.00001 0.00000 0.00000 0.00000 2.05616 R2 2.05899 0.00001 0.00000 0.00001 0.00001 2.05901 R3 2.05872 0.00000 0.00000 0.00002 0.00002 2.05874 R4 2.86737 0.00000 0.00000 0.00002 0.00002 2.86739 R5 2.06359 0.00002 0.00000 0.00005 0.00005 2.06364 R6 2.89965 0.00000 0.00000 -0.00003 -0.00003 2.89962 R7 2.68429 0.00000 0.00000 -0.00001 -0.00001 2.68429 R8 2.06039 0.00001 0.00000 0.00003 0.00003 2.06041 R9 2.86377 0.00001 0.00000 0.00001 0.00001 2.86377 R10 2.75887 0.00001 0.00000 0.00008 0.00008 2.75896 R11 2.06203 0.00001 0.00000 0.00004 0.00004 2.06207 R12 2.05855 0.00000 0.00000 0.00002 0.00002 2.05857 R13 2.87783 0.00001 0.00000 0.00002 0.00002 2.87785 R14 2.06197 0.00001 0.00000 0.00001 0.00001 2.06199 R15 2.05875 0.00001 0.00000 0.00003 0.00003 2.05878 R16 2.05808 0.00000 0.00000 0.00000 0.00000 2.05808 R17 2.69965 0.00000 0.00000 0.00003 0.00003 2.69968 R18 1.81783 0.00001 0.00000 0.00002 0.00002 1.81785 R19 2.45993 -0.00010 0.00000 -0.00022 -0.00022 2.45971 A1 1.88773 0.00000 0.00000 0.00007 0.00007 1.88780 A2 1.89030 0.00000 0.00000 -0.00001 -0.00001 1.89029 A3 1.92654 0.00000 0.00000 0.00004 0.00004 1.92658 A4 1.90376 0.00000 0.00000 -0.00003 -0.00003 1.90374 A5 1.93804 0.00000 0.00000 0.00003 0.00003 1.93807 A6 1.91651 -0.00001 0.00000 -0.00010 -0.00010 1.91642 A7 1.92190 0.00000 0.00000 -0.00004 -0.00004 1.92187 A8 1.97961 -0.00001 0.00000 -0.00001 -0.00001 1.97961 A9 1.96435 0.00000 0.00000 0.00000 0.00000 1.96436 A10 1.88378 0.00000 0.00000 0.00009 0.00009 1.88387 A11 1.77466 0.00000 0.00000 -0.00002 -0.00002 1.77464 A12 1.92701 0.00001 0.00000 -0.00002 -0.00002 1.92699 A13 1.91524 0.00000 0.00000 -0.00001 -0.00001 1.91523 A14 1.99321 0.00001 0.00000 0.00003 0.00003 1.99324 A15 1.89300 -0.00001 0.00000 0.00005 0.00005 1.89304 A16 1.93412 0.00000 0.00000 0.00007 0.00007 1.93419 A17 1.77945 0.00000 0.00000 -0.00001 -0.00001 1.77944 A18 1.93651 0.00000 0.00000 -0.00013 -0.00013 1.93638 A19 1.89309 0.00000 0.00000 -0.00009 -0.00009 1.89300 A20 1.86811 0.00001 0.00000 0.00017 0.00017 1.86828 A21 1.97545 -0.00001 0.00000 -0.00006 -0.00006 1.97538 A22 1.86708 -0.00001 0.00000 -0.00004 -0.00004 1.86704 A23 1.93046 0.00001 0.00000 0.00001 0.00001 1.93048 A24 1.92541 0.00000 0.00000 0.00002 0.00002 1.92544 A25 1.93817 0.00000 0.00000 -0.00003 -0.00003 1.93814 A26 1.94568 0.00000 0.00000 0.00001 0.00001 1.94570 A27 1.92868 0.00000 0.00000 0.00001 0.00001 1.92869 A28 1.88478 0.00000 0.00000 0.00001 0.00001 1.88479 A29 1.88142 0.00000 0.00000 0.00001 0.00001 1.88143 A30 1.88277 0.00000 0.00000 -0.00002 -0.00002 1.88275 A31 1.89945 -0.00002 0.00000 -0.00003 -0.00003 1.89941 A32 1.77067 -0.00001 0.00000 -0.00010 -0.00010 1.77057 A33 1.96352 0.00002 0.00000 0.00008 0.00008 1.96360 D1 -1.02202 0.00000 0.00000 0.00017 0.00017 -1.02185 D2 1.09099 0.00000 0.00000 0.00026 0.00026 1.09125 D3 -2.98862 0.00000 0.00000 0.00022 0.00022 -2.98840 D4 -3.11546 0.00000 0.00000 0.00004 0.00004 -3.11541 D5 -1.00244 -0.00001 0.00000 0.00013 0.00013 -1.00232 D6 1.20113 0.00000 0.00000 0.00009 0.00009 1.20123 D7 1.06084 0.00000 0.00000 0.00012 0.00012 1.06096 D8 -3.10934 0.00000 0.00000 0.00020 0.00020 -3.10913 D9 -0.90576 0.00000 0.00000 0.00017 0.00017 -0.90559 D10 0.95218 0.00000 0.00000 0.00089 0.00089 0.95307 D11 3.13582 0.00001 0.00000 0.00100 0.00100 3.13682 D12 -0.97807 0.00000 0.00000 0.00088 0.00088 -0.97719 D13 3.08650 0.00000 0.00000 0.00091 0.00091 3.08740 D14 -1.01305 0.00000 0.00000 0.00101 0.00101 -1.01204 D15 1.15624 0.00000 0.00000 0.00090 0.00090 1.15714 D16 -1.27103 0.00000 0.00000 0.00091 0.00091 -1.27012 D17 0.91261 0.00001 0.00000 0.00102 0.00102 0.91363 D18 3.08190 0.00000 0.00000 0.00090 0.00090 3.08280 D19 -1.13933 0.00000 0.00000 0.00008 0.00008 -1.13925 D20 3.08815 0.00000 0.00000 0.00014 0.00014 3.08829 D21 1.09227 0.00000 0.00000 0.00006 0.00006 1.09233 D22 1.04231 0.00000 0.00000 0.00099 0.00099 1.04330 D23 -0.96664 0.00000 0.00000 0.00100 0.00100 -0.96564 D24 -3.09167 0.00000 0.00000 0.00089 0.00089 -3.09078 D25 -3.06727 0.00000 0.00000 0.00106 0.00106 -3.06621 D26 1.20697 0.00000 0.00000 0.00107 0.00107 1.20804 D27 -0.91806 0.00000 0.00000 0.00096 0.00096 -0.91710 D28 -1.10354 0.00000 0.00000 0.00101 0.00101 -1.10253 D29 -3.11249 0.00000 0.00000 0.00102 0.00102 -3.11147 D30 1.04567 0.00000 0.00000 0.00091 0.00091 1.04658 D31 -1.11452 0.00000 0.00000 0.00058 0.00058 -1.11395 D32 -3.13488 0.00000 0.00000 0.00057 0.00057 -3.13431 D33 1.08814 0.00001 0.00000 0.00056 0.00056 1.08870 D34 1.02663 0.00000 0.00000 0.00056 0.00056 1.02718 D35 -1.07595 0.00000 0.00000 0.00056 0.00056 -1.07539 D36 3.11363 0.00000 0.00000 0.00056 0.00056 3.11419 D37 -3.12813 0.00000 0.00000 0.00040 0.00040 -3.12774 D38 1.05248 0.00000 0.00000 0.00040 0.00040 1.05288 D39 -1.04113 0.00000 0.00000 0.00041 0.00041 -1.04073 D40 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Job cpu time: 2 days 17 hours 10 minutes 44.5 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 18:52:24 2017.