Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224555/Gau-126037.inp" -scrdir="/scratch/7224555/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 126046. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-ss-r036.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.33517 2.0626 0.01879 6 -1.21076 1.49296 0.34432 1 -1.23276 1.50024 1.44087 1 -2.10482 1.99813 -0.03372 6 -1.15377 0.06251 -0.1811 1 -1.13116 0.06137 -1.28039 6 0.01214 -0.78636 0.35207 1 -0.21956 -1.83619 0.13535 1 0.08089 -0.69587 1.44393 6 1.37774 -0.48697 -0.26427 1 1.30439 -0.30239 -1.34116 6 2.42458 -1.55444 0.03013 1 2.14736 -2.49324 -0.46222 1 2.50467 -1.73757 1.10768 1 3.40118 -1.2398 -0.34937 8 -2.31109 -0.70083 0.22122 8 -3.46575 -0.16078 -0.4847 1 -4.02071 0.11374 0.26737 8 1.83512 0.79271 0.32185 8 2.80498 1.34426 -0.38763 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) 1.0968 estimate D2E/DX2 ! ! R3 R(2,4) 1.0943 estimate D2E/DX2 ! ! R4 R(2,5) 1.525 estimate D2E/DX2 ! ! R5 R(5,6) 1.0995 estimate D2E/DX2 ! ! R6 R(5,7) 1.5376 estimate D2E/DX2 ! ! R7 R(5,16) 1.4436 estimate D2E/DX2 ! ! R8 R(7,8) 1.0967 estimate D2E/DX2 ! ! R9 R(7,9) 1.0978 estimate D2E/DX2 ! ! R10 R(7,10) 1.5279 estimate D2E/DX2 ! ! R11 R(10,11) 1.0951 estimate D2E/DX2 ! ! R12 R(10,12) 1.5238 estimate D2E/DX2 ! ! R13 R(10,19) 1.48 estimate D2E/DX2 ! ! R14 R(12,13) 1.0957 estimate D2E/DX2 ! ! R15 R(12,14) 1.0959 estimate D2E/DX2 ! ! R16 R(12,15) 1.094 estimate D2E/DX2 ! ! R17 R(16,17) 1.4571 estimate D2E/DX2 ! ! R18 R(17,18) 0.9741 estimate D2E/DX2 ! ! R19 R(19,20) 1.3222 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.0626 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1018 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.8515 estimate D2E/DX2 ! ! A4 A(3,2,4) 109.0228 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.5754 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1534 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.2562 estimate D2E/DX2 ! ! A8 A(2,5,7) 115.2598 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.7172 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.2998 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.1323 estimate D2E/DX2 ! ! A12 A(7,5,16) 102.6701 estimate D2E/DX2 ! ! A13 A(5,7,8) 107.4429 estimate D2E/DX2 ! ! A14 A(5,7,9) 110.2958 estimate D2E/DX2 ! ! A15 A(5,7,10) 115.447 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.7792 estimate D2E/DX2 ! ! A17 A(8,7,10) 107.2588 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.2146 estimate D2E/DX2 ! ! A19 A(7,10,11) 111.7077 estimate D2E/DX2 ! ! A20 A(7,10,12) 113.5043 estimate D2E/DX2 ! ! A21 A(7,10,19) 106.6126 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.7373 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.3326 estimate D2E/DX2 ! ! A24 A(12,10,19) 108.4751 estimate D2E/DX2 ! ! A25 A(10,12,13) 109.8511 estimate D2E/DX2 ! ! A26 A(10,12,14) 110.9292 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.1682 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.4889 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.4458 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.8998 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.7151 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.4783 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.0165 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -60.1311 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 64.1792 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -179.142 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -179.9576 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -55.6473 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 61.0315 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 59.4699 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -176.2198 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -59.541 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 164.2001 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 48.1707 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -76.2018 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -70.9902 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 172.9804 estimate D2E/DX2 ! ! D15 D(6,5,7,10) 48.6078 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 42.5027 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -73.5267 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 162.1007 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 68.5972 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -52.2501 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -167.3241 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -39.8825 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -165.9493 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 74.6858 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 79.8166 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -46.2502 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -165.6151 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -164.8169 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 69.1163 estimate D2E/DX2 ! ! D30 D(9,7,10,19) -50.2485 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 66.1915 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -53.7454 estimate D2E/DX2 ! ! D33 D(7,10,12,15) -174.4038 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -60.3879 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 179.6752 estimate D2E/DX2 ! ! D36 D(11,10,12,15) 59.0168 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -175.5134 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 64.5497 estimate D2E/DX2 ! ! D39 D(19,10,12,15) -56.1087 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -162.3683 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -43.5502 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 75.0509 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -119.9423 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 -0.335165 2.062601 0.018787 2 6 0 -1.210762 1.492961 0.344319 3 1 0 -1.232761 1.500235 1.440872 4 1 0 -2.104823 1.998130 -0.033724 5 6 0 -1.153773 0.062509 -0.181101 6 1 0 -1.131156 0.061365 -1.280385 7 6 0 0.012142 -0.786361 0.352071 8 1 0 -0.219555 -1.836191 0.135352 9 1 0 0.080886 -0.695868 1.443926 10 6 0 1.377740 -0.486970 -0.264268 11 1 0 1.304394 -0.302391 -1.341157 12 6 0 2.424582 -1.554441 0.030129 13 1 0 2.147360 -2.493239 -0.462221 14 1 0 2.504665 -1.737573 1.107683 15 1 0 3.401181 -1.239798 -0.349373 16 8 0 -2.311093 -0.700831 0.221222 17 8 0 -3.465747 -0.160781 -0.484697 18 1 0 -4.020707 0.113740 0.267369 19 8 0 1.835121 0.792706 0.321854 20 8 0 2.804983 1.344257 -0.387632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094135 0.000000 3 H 1.773206 1.096798 0.000000 4 H 1.771610 1.094284 1.784047 0.000000 5 C 2.170355 1.524961 2.168892 2.161676 0.000000 6 H 2.515233 2.166903 3.079920 2.500650 1.099517 7 C 2.889340 2.586670 2.822019 3.519058 1.537599 8 H 3.902247 3.479858 3.723266 4.276078 2.139619 9 H 3.132614 2.769199 2.559013 3.770729 2.177207 10 C 3.084554 3.315245 3.697459 4.284521 2.591795 11 H 3.182890 3.519961 4.174482 4.315616 2.742529 12 C 4.549651 4.754061 4.969648 5.756765 3.932400 13 H 5.210564 5.274209 5.567299 6.199763 4.184299 14 H 4.867407 4.982316 4.956084 6.041992 4.276146 15 H 5.000166 5.405479 5.673286 6.395302 4.740456 16 O 3.403208 2.457357 2.737707 2.718811 1.443586 17 O 3.872656 2.916691 3.384231 2.591599 2.342489 18 H 4.176490 3.131128 3.327480 2.704107 2.902251 19 O 2.532711 3.125422 3.341362 4.135534 3.117634 20 O 3.246802 4.084614 4.435215 4.965782 4.166207 6 7 8 9 10 6 H 0.000000 7 C 2.165798 0.000000 8 H 2.536936 1.096719 0.000000 9 H 3.076413 1.097753 1.761524 0.000000 10 C 2.761833 1.527863 2.128719 2.154854 0.000000 11 H 2.463314 2.184299 2.618213 3.067325 1.095052 12 C 4.119654 2.552148 2.661187 2.868603 1.523825 13 H 4.236043 2.852308 2.528061 3.336803 2.157919 14 H 4.707254 2.772801 2.894223 2.659495 2.171685 15 H 4.806442 3.490446 3.701401 3.812629 2.160626 16 O 2.056214 2.328488 2.381375 2.686372 3.726785 17 O 2.476446 3.631424 3.705296 4.072408 4.859460 18 H 3.278382 4.132944 4.274157 4.343134 5.457721 19 O 3.449758 2.411974 3.341792 2.559734 1.479969 20 O 4.235093 3.589799 4.420022 3.864896 2.325002 11 12 13 14 15 11 H 0.000000 12 C 2.168611 0.000000 13 H 2.506578 1.095720 0.000000 14 H 3.081755 1.095935 1.778566 0.000000 15 H 2.501776 1.093969 1.776490 1.781722 0.000000 16 O 3.958728 4.815785 4.853620 5.005215 5.765946 17 O 4.848487 6.074809 6.078473 6.377128 6.952502 18 H 5.578281 6.661896 6.736000 6.834762 7.569469 19 O 2.060707 2.437553 3.392595 2.732788 2.652199 20 O 2.423309 2.953249 3.894150 3.438580 2.652217 16 17 18 19 20 16 O 0.000000 17 O 1.457121 0.000000 18 H 1.894317 0.974138 0.000000 19 O 4.408159 5.445995 5.895310 0.000000 20 O 5.543223 6.449544 6.966580 1.322199 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.335165 2.062601 0.018787 2 6 0 -1.210762 1.492961 0.344319 3 1 0 -1.232761 1.500235 1.440872 4 1 0 -2.104823 1.998130 -0.033724 5 6 0 -1.153773 0.062509 -0.181101 6 1 0 -1.131156 0.061365 -1.280385 7 6 0 0.012142 -0.786361 0.352071 8 1 0 -0.219555 -1.836191 0.135352 9 1 0 0.080886 -0.695868 1.443926 10 6 0 1.377740 -0.486970 -0.264268 11 1 0 1.304394 -0.302391 -1.341157 12 6 0 2.424582 -1.554441 0.030129 13 1 0 2.147360 -2.493239 -0.462221 14 1 0 2.504665 -1.737573 1.107683 15 1 0 3.401181 -1.239798 -0.349373 16 8 0 -2.311093 -0.700831 0.221222 17 8 0 -3.465747 -0.160781 -0.484697 18 1 0 -4.020707 0.113740 0.267369 19 8 0 1.835121 0.792706 0.321854 20 8 0 2.804983 1.344257 -0.387632 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1619681 0.7713324 0.6555508 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 484.8630367913 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 484.8514079598 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.89D-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) = -497.862145288 A.U. after 19 cycles NFock= 19 Conv=0.56D-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 -- -19.37413 -19.32744 -19.31766 -19.31549 -10.36913 Alpha occ. eigenvalues -- -10.35519 -10.30943 -10.29739 -10.28133 -1.29485 Alpha occ. eigenvalues -- -1.22379 -1.02631 -0.99366 -0.88670 -0.85461 Alpha occ. eigenvalues -- -0.80329 -0.71741 -0.69016 -0.63360 -0.62256 Alpha occ. eigenvalues -- -0.59881 -0.57428 -0.56677 -0.55450 -0.53877 Alpha occ. eigenvalues -- -0.51450 -0.49600 -0.49086 -0.47823 -0.46719 Alpha occ. eigenvalues -- -0.45684 -0.44563 -0.42972 -0.40399 -0.37354 Alpha occ. eigenvalues -- -0.37009 -0.35682 Alpha virt. eigenvalues -- 0.03010 0.03258 0.03750 0.04463 0.05064 Alpha virt. eigenvalues -- 0.05503 0.05599 0.06597 0.07417 0.07584 Alpha virt. eigenvalues -- 0.08066 0.08424 0.10269 0.10673 0.11299 Alpha virt. eigenvalues -- 0.11506 0.11955 0.12410 0.12884 0.13092 Alpha virt. eigenvalues -- 0.13285 0.13825 0.14470 0.14880 0.15011 Alpha virt. eigenvalues -- 0.15249 0.15599 0.16204 0.17065 0.17215 Alpha virt. eigenvalues -- 0.18443 0.18779 0.18935 0.19516 0.20153 Alpha virt. eigenvalues -- 0.20487 0.21205 0.21728 0.22149 0.22434 Alpha virt. eigenvalues -- 0.23717 0.23861 0.24191 0.24450 0.24791 Alpha virt. eigenvalues -- 0.25736 0.25993 0.26618 0.27460 0.27896 Alpha virt. eigenvalues -- 0.28205 0.29050 0.29486 0.29883 0.30208 Alpha virt. eigenvalues -- 0.30864 0.31479 0.31923 0.32476 0.32712 Alpha virt. eigenvalues -- 0.33277 0.34064 0.34531 0.34786 0.35010 Alpha virt. eigenvalues -- 0.35507 0.36031 0.36809 0.37084 0.37193 Alpha virt. eigenvalues -- 0.37902 0.38621 0.38765 0.39064 0.39987 Alpha virt. eigenvalues -- 0.40333 0.40789 0.41355 0.41619 0.42045 Alpha virt. eigenvalues -- 0.42872 0.43013 0.43642 0.44076 0.44424 Alpha virt. eigenvalues -- 0.44750 0.45056 0.45856 0.46077 0.46239 Alpha virt. eigenvalues -- 0.47755 0.48079 0.48176 0.48853 0.49142 Alpha virt. eigenvalues -- 0.49721 0.50882 0.51071 0.51664 0.52330 Alpha virt. eigenvalues -- 0.52672 0.53125 0.54013 0.54548 0.55322 Alpha virt. eigenvalues -- 0.55987 0.56302 0.56911 0.57515 0.57841 Alpha virt. eigenvalues -- 0.58930 0.59309 0.60282 0.61134 0.61368 Alpha virt. eigenvalues -- 0.62351 0.62830 0.63429 0.64170 0.64853 Alpha virt. eigenvalues -- 0.65614 0.66045 0.66666 0.68315 0.69221 Alpha virt. eigenvalues -- 0.70482 0.71215 0.72038 0.72501 0.72617 Alpha virt. eigenvalues -- 0.73696 0.73864 0.74169 0.75736 0.75964 Alpha virt. eigenvalues -- 0.76188 0.77235 0.77860 0.78346 0.79094 Alpha virt. eigenvalues -- 0.80193 0.80876 0.81003 0.81352 0.81754 Alpha virt. eigenvalues -- 0.82959 0.83812 0.84014 0.84701 0.85010 Alpha virt. eigenvalues -- 0.85874 0.86303 0.87489 0.87967 0.88164 Alpha virt. eigenvalues -- 0.88666 0.89677 0.89945 0.91456 0.91746 Alpha virt. eigenvalues -- 0.91920 0.92866 0.93156 0.93607 0.94441 Alpha virt. eigenvalues -- 0.95063 0.95526 0.96410 0.96818 0.97509 Alpha virt. eigenvalues -- 0.97856 0.98569 0.99167 0.99948 1.00740 Alpha virt. eigenvalues -- 1.01200 1.01971 1.02208 1.02612 1.03374 Alpha virt. eigenvalues -- 1.03729 1.04740 1.04967 1.05967 1.06398 Alpha virt. eigenvalues -- 1.07009 1.07504 1.08053 1.08865 1.09385 Alpha virt. eigenvalues -- 1.10032 1.10202 1.11157 1.12380 1.12893 Alpha virt. eigenvalues -- 1.13973 1.15009 1.15920 1.16414 1.17111 Alpha virt. eigenvalues -- 1.18059 1.19373 1.19766 1.20685 1.21623 Alpha virt. eigenvalues -- 1.21951 1.22187 1.23200 1.24091 1.25008 Alpha virt. eigenvalues -- 1.25714 1.26109 1.27081 1.27894 1.28616 Alpha virt. eigenvalues -- 1.29302 1.29565 1.30810 1.32052 1.32905 Alpha virt. eigenvalues -- 1.33205 1.34528 1.35839 1.36644 1.37525 Alpha virt. eigenvalues -- 1.39582 1.39792 1.40417 1.40671 1.41285 Alpha virt. eigenvalues -- 1.41857 1.42359 1.43357 1.44086 1.44748 Alpha virt. eigenvalues -- 1.45849 1.46788 1.48281 1.48577 1.49142 Alpha virt. eigenvalues -- 1.50222 1.50497 1.51036 1.52269 1.53231 Alpha virt. eigenvalues -- 1.53847 1.54551 1.55065 1.56672 1.57069 Alpha virt. eigenvalues -- 1.57474 1.58221 1.59245 1.59911 1.60426 Alpha virt. eigenvalues -- 1.61501 1.62022 1.62455 1.63701 1.64051 Alpha virt. eigenvalues -- 1.64598 1.65076 1.65882 1.66333 1.66929 Alpha virt. eigenvalues -- 1.67772 1.69029 1.70046 1.70417 1.71873 Alpha virt. eigenvalues -- 1.72536 1.73486 1.74063 1.74549 1.75100 Alpha virt. eigenvalues -- 1.75912 1.76528 1.77590 1.77682 1.79286 Alpha virt. eigenvalues -- 1.80787 1.81704 1.82384 1.83340 1.83868 Alpha virt. eigenvalues -- 1.84694 1.85295 1.85719 1.86938 1.87511 Alpha virt. eigenvalues -- 1.89150 1.89598 1.90134 1.92014 1.93702 Alpha virt. eigenvalues -- 1.94942 1.95482 1.96473 1.97049 1.98060 Alpha virt. eigenvalues -- 1.99474 2.01626 2.02625 2.04272 2.05051 Alpha virt. eigenvalues -- 2.05431 2.06497 2.07297 2.07457 2.08209 Alpha virt. eigenvalues -- 2.10629 2.11630 2.12083 2.12553 2.13559 Alpha virt. eigenvalues -- 2.14186 2.14767 2.16454 2.17284 2.18199 Alpha virt. eigenvalues -- 2.19438 2.20188 2.21268 2.22602 2.22827 Alpha virt. eigenvalues -- 2.24375 2.24683 2.26975 2.27247 2.29843 Alpha virt. eigenvalues -- 2.30412 2.31675 2.33022 2.33401 2.34584 Alpha virt. eigenvalues -- 2.36097 2.36640 2.37459 2.39676 2.40767 Alpha virt. eigenvalues -- 2.41952 2.42991 2.44149 2.44637 2.45438 Alpha virt. eigenvalues -- 2.47088 2.47695 2.49891 2.51209 2.52080 Alpha virt. eigenvalues -- 2.53471 2.56253 2.57320 2.60765 2.61717 Alpha virt. eigenvalues -- 2.64244 2.65093 2.66670 2.69205 2.69602 Alpha virt. eigenvalues -- 2.71251 2.73871 2.74410 2.77281 2.77498 Alpha virt. eigenvalues -- 2.79970 2.80650 2.84229 2.85245 2.86678 Alpha virt. eigenvalues -- 2.88434 2.90664 2.92962 2.94851 2.95442 Alpha virt. eigenvalues -- 2.98529 3.00223 3.01968 3.04095 3.05808 Alpha virt. eigenvalues -- 3.09553 3.10700 3.15479 3.16149 3.19212 Alpha virt. eigenvalues -- 3.19569 3.22860 3.23305 3.24542 3.26499 Alpha virt. eigenvalues -- 3.28112 3.28862 3.29841 3.30868 3.33266 Alpha virt. eigenvalues -- 3.34366 3.35786 3.37495 3.39787 3.41888 Alpha virt. eigenvalues -- 3.42842 3.44349 3.45104 3.45581 3.47283 Alpha virt. eigenvalues -- 3.48934 3.49162 3.50990 3.51470 3.51961 Alpha virt. eigenvalues -- 3.54130 3.55854 3.57508 3.59093 3.60322 Alpha virt. eigenvalues -- 3.61001 3.61715 3.62417 3.64889 3.65589 Alpha virt. eigenvalues -- 3.66911 3.68219 3.68582 3.71660 3.73096 Alpha virt. eigenvalues -- 3.73982 3.75116 3.75593 3.76112 3.77653 Alpha virt. eigenvalues -- 3.79090 3.80055 3.80450 3.83511 3.85455 Alpha virt. eigenvalues -- 3.86878 3.89016 3.90029 3.91331 3.92131 Alpha virt. eigenvalues -- 3.92688 3.96261 3.96809 3.97303 3.97602 Alpha virt. eigenvalues -- 4.00271 4.01071 4.02725 4.03849 4.05659 Alpha virt. eigenvalues -- 4.06342 4.06436 4.08029 4.09687 4.09967 Alpha virt. eigenvalues -- 4.11287 4.11960 4.12656 4.15559 4.16752 Alpha virt. eigenvalues -- 4.18818 4.19675 4.21431 4.22219 4.24710 Alpha virt. eigenvalues -- 4.26207 4.29815 4.31407 4.31931 4.32543 Alpha virt. eigenvalues -- 4.34389 4.36284 4.37295 4.37718 4.39441 Alpha virt. eigenvalues -- 4.40832 4.42402 4.43766 4.45956 4.46868 Alpha virt. eigenvalues -- 4.47899 4.50654 4.51732 4.53987 4.55488 Alpha virt. eigenvalues -- 4.57605 4.58079 4.60021 4.60271 4.62037 Alpha virt. eigenvalues -- 4.63943 4.64590 4.65270 4.66561 4.68373 Alpha virt. eigenvalues -- 4.70134 4.70617 4.72881 4.73246 4.74710 Alpha virt. eigenvalues -- 4.76777 4.81974 4.84128 4.84615 4.86426 Alpha virt. eigenvalues -- 4.86975 4.89666 4.90917 4.92737 4.93862 Alpha virt. eigenvalues -- 4.95620 4.97914 4.98828 5.00695 5.01010 Alpha virt. eigenvalues -- 5.03418 5.04434 5.06653 5.07594 5.08457 Alpha virt. eigenvalues -- 5.10149 5.13684 5.14878 5.15528 5.16235 Alpha virt. eigenvalues -- 5.18261 5.20424 5.21106 5.23052 5.23888 Alpha virt. eigenvalues -- 5.25101 5.25893 5.29676 5.31047 5.32713 Alpha virt. eigenvalues -- 5.35699 5.37713 5.40079 5.42651 5.43250 Alpha virt. eigenvalues -- 5.48042 5.50048 5.51011 5.53650 5.57154 Alpha virt. eigenvalues -- 5.58643 5.59824 5.62167 5.63979 5.65369 Alpha virt. eigenvalues -- 5.75106 5.76624 5.79977 5.82946 5.86236 Alpha virt. eigenvalues -- 5.87306 5.90474 5.90637 5.92025 5.94637 Alpha virt. eigenvalues -- 5.96488 5.98237 6.00445 6.03730 6.09897 Alpha virt. eigenvalues -- 6.13539 6.20738 6.22273 6.24146 6.26234 Alpha virt. eigenvalues -- 6.27890 6.31410 6.35983 6.39028 6.41344 Alpha virt. eigenvalues -- 6.42465 6.45801 6.48726 6.49148 6.53680 Alpha virt. eigenvalues -- 6.54406 6.57210 6.60976 6.62201 6.63956 Alpha virt. eigenvalues -- 6.64723 6.66603 6.68770 6.71733 6.73815 Alpha virt. eigenvalues -- 6.76502 6.78531 6.81099 6.84607 6.87297 Alpha virt. eigenvalues -- 6.89744 6.91685 6.94432 6.96071 6.97179 Alpha virt. eigenvalues -- 7.02018 7.05401 7.07169 7.12130 7.14605 Alpha virt. eigenvalues -- 7.16984 7.20926 7.21543 7.26520 7.30809 Alpha virt. eigenvalues -- 7.35613 7.43496 7.47128 7.51264 7.69376 Alpha virt. eigenvalues -- 7.77353 7.85270 7.91435 8.11847 8.28575 Alpha virt. eigenvalues -- 8.32698 13.24789 14.50929 15.00176 15.29088 Alpha virt. eigenvalues -- 17.12750 17.35608 17.57369 17.95764 18.71596 Beta occ. eigenvalues -- -19.36535 -19.31766 -19.31549 -19.31047 -10.36946 Beta occ. eigenvalues -- -10.35519 -10.30942 -10.29714 -10.28131 -1.26618 Beta occ. eigenvalues -- -1.22379 -1.02587 -0.96819 -0.87314 -0.85028 Beta occ. eigenvalues -- -0.80284 -0.71170 -0.68938 -0.63147 -0.60910 Beta occ. eigenvalues -- -0.57862 -0.56942 -0.55170 -0.54692 -0.52549 Beta occ. eigenvalues -- -0.50943 -0.49051 -0.48627 -0.46950 -0.45666 Beta occ. eigenvalues -- -0.45362 -0.44092 -0.42345 -0.40350 -0.35720 Beta occ. eigenvalues -- -0.35355 Beta virt. eigenvalues -- -0.03809 0.03019 0.03293 0.03795 0.04502 Beta virt. eigenvalues -- 0.05129 0.05529 0.05605 0.06653 0.07446 Beta virt. eigenvalues -- 0.07666 0.08095 0.08449 0.10312 0.10717 Beta virt. eigenvalues -- 0.11334 0.11576 0.11997 0.12542 0.12925 Beta virt. eigenvalues -- 0.13287 0.13336 0.13885 0.14505 0.14933 Beta virt. eigenvalues -- 0.15074 0.15288 0.15704 0.16273 0.17214 Beta virt. eigenvalues -- 0.17304 0.18478 0.18855 0.18972 0.19732 Beta virt. eigenvalues -- 0.20269 0.20858 0.21250 0.22027 0.22229 Beta virt. eigenvalues -- 0.22652 0.23888 0.24061 0.24276 0.24569 Beta virt. eigenvalues -- 0.24887 0.25833 0.26049 0.26729 0.27754 Beta virt. eigenvalues -- 0.27942 0.28256 0.29075 0.29563 0.29924 Beta virt. eigenvalues -- 0.30352 0.30929 0.31508 0.31953 0.32584 Beta virt. eigenvalues -- 0.32724 0.33284 0.34088 0.34575 0.34786 Beta virt. eigenvalues -- 0.35067 0.35574 0.36062 0.36837 0.37119 Beta virt. eigenvalues -- 0.37252 0.37930 0.38658 0.38815 0.39094 Beta virt. eigenvalues -- 0.40034 0.40362 0.40874 0.41373 0.41634 Beta virt. eigenvalues -- 0.42113 0.42895 0.43066 0.43697 0.44089 Beta virt. eigenvalues -- 0.44445 0.44764 0.45129 0.45938 0.46102 Beta virt. eigenvalues -- 0.46319 0.47777 0.48095 0.48197 0.48872 Beta virt. eigenvalues -- 0.49160 0.49746 0.50910 0.51099 0.51685 Beta virt. eigenvalues -- 0.52364 0.52770 0.53181 0.54049 0.54579 Beta virt. eigenvalues -- 0.55370 0.56023 0.56332 0.56942 0.57572 Beta virt. eigenvalues -- 0.57936 0.58947 0.59327 0.60340 0.61183 Beta virt. eigenvalues -- 0.61402 0.62369 0.62899 0.63489 0.64191 Beta virt. eigenvalues -- 0.64941 0.65752 0.66092 0.66728 0.68384 Beta virt. eigenvalues -- 0.69251 0.70560 0.71240 0.72107 0.72581 Beta virt. eigenvalues -- 0.72633 0.73794 0.73948 0.74223 0.75842 Beta virt. eigenvalues -- 0.76075 0.76516 0.77256 0.77931 0.78429 Beta virt. eigenvalues -- 0.79117 0.80309 0.81049 0.81125 0.81398 Beta virt. eigenvalues -- 0.81860 0.83114 0.83962 0.84248 0.84767 Beta virt. eigenvalues -- 0.85233 0.86014 0.86332 0.87531 0.88026 Beta virt. eigenvalues -- 0.88222 0.88730 0.89741 0.89981 0.91515 Beta virt. eigenvalues -- 0.91810 0.92036 0.92969 0.93265 0.93669 Beta virt. eigenvalues -- 0.94485 0.95122 0.95594 0.96509 0.96897 Beta virt. eigenvalues -- 0.97741 0.97903 0.98701 0.99218 0.99976 Beta virt. eigenvalues -- 1.00786 1.01258 1.02051 1.02222 1.02741 Beta virt. eigenvalues -- 1.03418 1.03795 1.04804 1.04991 1.06118 Beta virt. eigenvalues -- 1.06490 1.07162 1.07623 1.08108 1.08893 Beta virt. eigenvalues -- 1.09490 1.10092 1.10265 1.11191 1.12455 Beta virt. eigenvalues -- 1.12930 1.14000 1.15067 1.15983 1.16480 Beta virt. eigenvalues -- 1.17211 1.18117 1.19390 1.19809 1.20713 Beta virt. eigenvalues -- 1.21694 1.22002 1.22227 1.23276 1.24128 Beta virt. eigenvalues -- 1.25068 1.25752 1.26158 1.27123 1.27915 Beta virt. eigenvalues -- 1.28661 1.29341 1.29655 1.30907 1.32126 Beta virt. eigenvalues -- 1.32920 1.33301 1.34571 1.35917 1.36780 Beta virt. eigenvalues -- 1.37619 1.39623 1.39860 1.40460 1.40754 Beta virt. eigenvalues -- 1.41390 1.41938 1.42471 1.43377 1.44250 Beta virt. eigenvalues -- 1.44990 1.45899 1.46852 1.48357 1.48851 Beta virt. eigenvalues -- 1.49216 1.50282 1.50646 1.51133 1.52290 Beta virt. eigenvalues -- 1.53335 1.53895 1.54571 1.55250 1.56760 Beta virt. eigenvalues -- 1.57199 1.57495 1.58279 1.59283 1.59994 Beta virt. eigenvalues -- 1.60462 1.61541 1.62110 1.62529 1.63754 Beta virt. eigenvalues -- 1.64101 1.64624 1.65159 1.66009 1.66384 Beta virt. eigenvalues -- 1.66998 1.67856 1.69127 1.70077 1.70453 Beta virt. eigenvalues -- 1.71928 1.72617 1.73530 1.74140 1.74691 Beta virt. eigenvalues -- 1.75200 1.75947 1.76549 1.77648 1.77784 Beta virt. eigenvalues -- 1.79391 1.80880 1.81738 1.82472 1.83393 Beta virt. eigenvalues -- 1.83924 1.84760 1.85342 1.85801 1.87096 Beta virt. eigenvalues -- 1.87579 1.89269 1.89700 1.90232 1.92090 Beta virt. eigenvalues -- 1.93770 1.95138 1.95571 1.96587 1.97248 Beta virt. eigenvalues -- 1.98159 1.99545 2.01748 2.02781 2.04597 Beta virt. eigenvalues -- 2.05307 2.05583 2.06730 2.07598 2.07724 Beta virt. eigenvalues -- 2.08689 2.11588 2.11839 2.12150 2.12650 Beta virt. eigenvalues -- 2.13954 2.14692 2.14992 2.17252 2.17531 Beta virt. eigenvalues -- 2.18363 2.19606 2.20345 2.21640 2.22835 Beta virt. eigenvalues -- 2.23379 2.24756 2.25078 2.27112 2.27928 Beta virt. eigenvalues -- 2.30232 2.30606 2.31999 2.33418 2.33578 Beta virt. eigenvalues -- 2.34775 2.36290 2.36823 2.37630 2.39833 Beta virt. eigenvalues -- 2.40942 2.42156 2.43586 2.44370 2.45001 Beta virt. eigenvalues -- 2.45682 2.47278 2.47881 2.50101 2.51306 Beta virt. eigenvalues -- 2.52196 2.53931 2.56698 2.57513 2.61011 Beta virt. eigenvalues -- 2.61864 2.64422 2.65387 2.66865 2.69420 Beta virt. eigenvalues -- 2.69746 2.71426 2.74163 2.74589 2.77494 Beta virt. eigenvalues -- 2.77723 2.80083 2.80887 2.84645 2.85561 Beta virt. eigenvalues -- 2.86889 2.88617 2.90781 2.93170 2.94925 Beta virt. eigenvalues -- 2.95674 2.98787 3.00446 3.02087 3.04276 Beta virt. eigenvalues -- 3.06251 3.09798 3.10766 3.15750 3.16366 Beta virt. eigenvalues -- 3.19560 3.19668 3.23057 3.23384 3.24729 Beta virt. eigenvalues -- 3.26829 3.28394 3.29072 3.29880 3.31163 Beta virt. eigenvalues -- 3.33422 3.34947 3.35852 3.38111 3.39899 Beta virt. eigenvalues -- 3.42017 3.42958 3.44455 3.45185 3.45712 Beta virt. eigenvalues -- 3.47299 3.48967 3.49188 3.51081 3.51579 Beta virt. eigenvalues -- 3.52048 3.54198 3.55891 3.57552 3.59192 Beta virt. eigenvalues -- 3.60356 3.61062 3.61757 3.62467 3.64936 Beta virt. eigenvalues -- 3.65672 3.66956 3.68267 3.68660 3.71701 Beta virt. eigenvalues -- 3.73147 3.74025 3.75177 3.75616 3.76142 Beta virt. eigenvalues -- 3.77681 3.79113 3.80114 3.80477 3.83579 Beta virt. eigenvalues -- 3.85534 3.86929 3.89048 3.90073 3.91434 Beta virt. eigenvalues -- 3.92187 3.92745 3.96290 3.96843 3.97432 Beta virt. eigenvalues -- 3.97652 4.00333 4.01167 4.02799 4.03930 Beta virt. eigenvalues -- 4.05742 4.06401 4.06534 4.08149 4.09765 Beta virt. eigenvalues -- 4.10000 4.11428 4.12001 4.12700 4.15622 Beta virt. eigenvalues -- 4.16880 4.18923 4.19778 4.21529 4.22403 Beta virt. eigenvalues -- 4.24749 4.26407 4.29857 4.31463 4.32256 Beta virt. eigenvalues -- 4.32894 4.35018 4.37022 4.37567 4.38053 Beta virt. eigenvalues -- 4.39593 4.41134 4.42496 4.44215 4.46083 Beta virt. eigenvalues -- 4.47371 4.48443 4.50818 4.52442 4.54172 Beta virt. eigenvalues -- 4.56016 4.57850 4.58203 4.60305 4.60410 Beta virt. eigenvalues -- 4.62442 4.63997 4.64809 4.65315 4.66746 Beta virt. eigenvalues -- 4.68660 4.70293 4.70694 4.72934 4.73414 Beta virt. eigenvalues -- 4.74887 4.77119 4.82118 4.84213 4.84948 Beta virt. eigenvalues -- 4.86755 4.87039 4.89765 4.91235 4.92795 Beta virt. eigenvalues -- 4.94065 4.95709 4.97966 4.98945 5.00750 Beta virt. eigenvalues -- 5.01112 5.03447 5.04460 5.06705 5.07691 Beta virt. eigenvalues -- 5.08529 5.10354 5.13749 5.14930 5.15558 Beta virt. eigenvalues -- 5.16310 5.18292 5.20449 5.21136 5.23108 Beta virt. eigenvalues -- 5.23951 5.25197 5.25941 5.29755 5.31063 Beta virt. eigenvalues -- 5.32773 5.35757 5.37733 5.40121 5.42693 Beta virt. eigenvalues -- 5.43309 5.48083 5.50104 5.51046 5.53675 Beta virt. eigenvalues -- 5.57172 5.58718 5.59916 5.62182 5.64043 Beta virt. eigenvalues -- 5.65441 5.75996 5.76703 5.80141 5.82997 Beta virt. eigenvalues -- 5.86433 5.87473 5.90577 5.91287 5.92433 Beta virt. eigenvalues -- 5.94798 5.97079 5.98673 6.02013 6.04059 Beta virt. eigenvalues -- 6.10314 6.13708 6.23189 6.24643 6.25484 Beta virt. eigenvalues -- 6.28036 6.30302 6.31811 6.36309 6.39899 Beta virt. eigenvalues -- 6.41411 6.44419 6.46105 6.49019 6.50782 Beta virt. eigenvalues -- 6.54541 6.55161 6.57404 6.61433 6.63318 Beta virt. eigenvalues -- 6.64038 6.65435 6.68373 6.69552 6.73217 Beta virt. eigenvalues -- 6.73872 6.81049 6.81929 6.83876 6.84796 Beta virt. eigenvalues -- 6.87471 6.91157 6.91694 6.94520 6.96198 Beta virt. eigenvalues -- 7.01693 7.03711 7.05912 7.07349 7.15104 Beta virt. eigenvalues -- 7.16762 7.17739 7.21554 7.22037 7.29104 Beta virt. eigenvalues -- 7.31091 7.37086 7.46494 7.47206 7.51283 Beta virt. eigenvalues -- 7.69398 7.78360 7.85317 7.92663 8.11852 Beta virt. eigenvalues -- 8.29406 8.32873 13.27740 14.51012 15.01430 Beta virt. eigenvalues -- 15.29105 17.12760 17.35617 17.57363 17.95776 Beta virt. eigenvalues -- 18.71601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.346607 0.330715 -0.009318 -0.012438 0.063760 0.004628 2 C 0.330715 6.054809 0.414718 0.445967 -0.126651 -0.089425 3 H -0.009318 0.414718 0.378392 0.013872 -0.042071 -0.012819 4 H -0.012438 0.445967 0.013872 0.354600 -0.052962 -0.029289 5 C 0.063760 -0.126651 -0.042071 -0.052962 5.750189 0.332363 6 H 0.004628 -0.089425 -0.012819 -0.029289 0.332363 0.551828 7 C -0.010620 0.066504 -0.000356 0.001672 -0.123115 -0.005203 8 H -0.001745 0.022451 0.005330 -0.000065 -0.110600 0.015181 9 H 0.008786 -0.086712 -0.036004 -0.004700 -0.024909 0.021830 10 C -0.007942 -0.015842 0.003048 -0.001402 0.036533 0.005057 11 H 0.006585 -0.016035 -0.002349 0.001589 0.027416 -0.023838 12 C -0.003145 0.014469 0.001814 0.000710 -0.040203 0.003105 13 H 0.000031 -0.000548 -0.000130 -0.000195 -0.002359 0.001156 14 H 0.000228 0.002132 0.000205 0.000114 0.003732 -0.000398 15 H -0.000522 0.000442 0.000139 0.000074 0.002008 0.000857 16 O -0.009207 0.076895 0.023680 0.008228 -0.131535 -0.014071 17 O 0.000268 -0.005270 -0.003753 0.001289 -0.051385 -0.009888 18 H -0.001321 0.025760 0.003475 0.008435 -0.026959 -0.004628 19 O -0.006862 -0.011001 0.001345 0.000100 0.002890 -0.003754 20 O 0.005026 -0.005350 -0.000203 0.000246 0.001268 -0.004404 7 8 9 10 11 12 1 H -0.010620 -0.001745 0.008786 -0.007942 0.006585 -0.003145 2 C 0.066504 0.022451 -0.086712 -0.015842 -0.016035 0.014469 3 H -0.000356 0.005330 -0.036004 0.003048 -0.002349 0.001814 4 H 0.001672 -0.000065 -0.004700 -0.001402 0.001589 0.000710 5 C -0.123115 -0.110600 -0.024909 0.036533 0.027416 -0.040203 6 H -0.005203 0.015181 0.021830 0.005057 -0.023838 0.003105 7 C 5.813630 0.434547 0.269372 -0.060064 -0.058013 0.058855 8 H 0.434547 0.467445 -0.069982 -0.005061 -0.028506 0.012364 9 H 0.269372 -0.069982 0.760382 -0.056371 0.058499 -0.079167 10 C -0.060064 -0.005061 -0.056371 5.642540 0.300502 -0.209175 11 H -0.058013 -0.028506 0.058499 0.300502 0.678698 -0.185586 12 C 0.058855 0.012364 -0.079167 -0.209175 -0.185586 6.209084 13 H 0.001007 -0.009362 -0.000808 -0.006662 0.001604 0.407240 14 H -0.018145 -0.002540 -0.027241 -0.011920 -0.021168 0.391052 15 H -0.005850 0.003836 -0.002983 -0.059521 -0.031826 0.470235 16 O -0.014174 0.020085 -0.027096 0.006680 -0.002998 -0.001245 17 O -0.029520 -0.005872 0.001289 -0.000273 0.000659 0.000156 18 H 0.005521 -0.000522 -0.000913 0.000486 0.000121 0.000262 19 O 0.025249 0.005947 -0.026028 -0.027533 -0.088067 0.090062 20 O -0.008547 -0.003039 -0.001249 -0.120909 0.071983 0.003446 13 14 15 16 17 18 1 H 0.000031 0.000228 -0.000522 -0.009207 0.000268 -0.001321 2 C -0.000548 0.002132 0.000442 0.076895 -0.005270 0.025760 3 H -0.000130 0.000205 0.000139 0.023680 -0.003753 0.003475 4 H -0.000195 0.000114 0.000074 0.008228 0.001289 0.008435 5 C -0.002359 0.003732 0.002008 -0.131535 -0.051385 -0.026959 6 H 0.001156 -0.000398 0.000857 -0.014071 -0.009888 -0.004628 7 C 0.001007 -0.018145 -0.005850 -0.014174 -0.029520 0.005521 8 H -0.009362 -0.002540 0.003836 0.020085 -0.005872 -0.000522 9 H -0.000808 -0.027241 -0.002983 -0.027096 0.001289 -0.000913 10 C -0.006662 -0.011920 -0.059521 0.006680 -0.000273 0.000486 11 H 0.001604 -0.021168 -0.031826 -0.002998 0.000659 0.000121 12 C 0.407240 0.391052 0.470235 -0.001245 0.000156 0.000262 13 H 0.362414 0.003205 -0.006378 0.000048 -0.000051 0.000010 14 H 0.003205 0.421183 -0.017588 0.000628 0.000044 0.000021 15 H -0.006378 -0.017588 0.383056 0.000010 -0.000002 0.000018 16 O 0.000048 0.000628 0.000010 8.675162 -0.140165 0.029554 17 O -0.000051 0.000044 -0.000002 -0.140165 8.392181 0.182764 18 H 0.000010 0.000021 0.000018 0.029554 0.182764 0.580502 19 O -0.001038 0.026515 0.000345 -0.000621 -0.000135 0.000025 20 O -0.001285 0.008272 -0.013111 0.000065 -0.000042 0.000002 19 20 1 H -0.006862 0.005026 2 C -0.011001 -0.005350 3 H 0.001345 -0.000203 4 H 0.000100 0.000246 5 C 0.002890 0.001268 6 H -0.003754 -0.004404 7 C 0.025249 -0.008547 8 H 0.005947 -0.003039 9 H -0.026028 -0.001249 10 C -0.027533 -0.120909 11 H -0.088067 0.071983 12 C 0.090062 0.003446 13 H -0.001038 -0.001285 14 H 0.026515 0.008272 15 H 0.000345 -0.013111 16 O -0.000621 0.000065 17 O -0.000135 -0.000042 18 H 0.000025 0.000002 19 O 8.482512 -0.250063 20 O -0.250063 8.717186 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000184 -0.002068 0.000241 0.001171 0.003183 -0.001143 2 C -0.002068 0.000921 -0.000946 -0.001316 -0.002265 0.001959 3 H 0.000241 -0.000946 -0.000482 0.000322 0.000346 -0.000500 4 H 0.001171 -0.001316 0.000322 0.000639 0.001301 -0.000961 5 C 0.003183 -0.002265 0.000346 0.001301 0.012556 -0.006390 6 H -0.001143 0.001959 -0.000500 -0.000961 -0.006390 0.008752 7 C -0.000877 0.004871 0.000501 -0.001599 -0.009539 0.004816 8 H -0.000154 0.000005 -0.000397 -0.000148 -0.001065 0.001571 9 H 0.000599 0.001102 0.001134 0.000047 0.002440 -0.000040 10 C 0.000094 -0.004338 -0.000187 0.001424 0.005511 -0.010056 11 H 0.000229 0.001313 0.000367 0.000040 -0.004766 0.000238 12 C 0.000176 -0.002329 -0.000334 -0.000019 0.002591 -0.001850 13 H -0.000041 0.000152 0.000002 -0.000004 -0.000580 0.000102 14 H -0.000033 -0.000467 -0.000025 0.000001 0.000479 -0.000103 15 H 0.000109 -0.000364 -0.000029 0.000006 0.000670 -0.000255 16 O -0.000175 -0.000341 0.000002 -0.000054 0.000196 -0.000213 17 O 0.000004 0.000006 0.000010 0.000002 0.000108 0.000000 18 H 0.000015 -0.000154 0.000014 0.000065 0.000114 -0.000151 19 O -0.003800 0.005197 0.000475 -0.001463 -0.006648 0.005548 20 O 0.001498 0.000459 0.000081 0.000299 -0.001984 -0.000715 7 8 9 10 11 12 1 H -0.000877 -0.000154 0.000599 0.000094 0.000229 0.000176 2 C 0.004871 0.000005 0.001102 -0.004338 0.001313 -0.002329 3 H 0.000501 -0.000397 0.001134 -0.000187 0.000367 -0.000334 4 H -0.001599 -0.000148 0.000047 0.001424 0.000040 -0.000019 5 C -0.009539 -0.001065 0.002440 0.005511 -0.004766 0.002591 6 H 0.004816 0.001571 -0.000040 -0.010056 0.000238 -0.001850 7 C 0.020118 0.001043 -0.004935 -0.013750 -0.000982 -0.002782 8 H 0.001043 -0.001940 0.005146 0.000022 0.003366 -0.007396 9 H -0.004935 0.005146 -0.011977 -0.002318 -0.003829 0.009937 10 C -0.013750 0.000022 -0.002318 -0.027330 -0.008163 0.025054 11 H -0.000982 0.003366 -0.003829 -0.008163 0.002239 0.015662 12 C -0.002782 -0.007396 0.009937 0.025054 0.015662 -0.007273 13 H 0.000362 0.000683 -0.000478 -0.006854 -0.000886 0.005199 14 H 0.001282 -0.001033 0.001904 0.004361 0.002005 -0.004994 15 H -0.001234 -0.000881 0.001009 0.010611 0.003966 -0.007648 16 O 0.000644 -0.000350 0.000299 -0.000091 0.000126 -0.000419 17 O -0.000026 -0.000004 0.000088 -0.000124 0.000006 -0.000016 18 H 0.000047 -0.000049 0.000033 0.000062 -0.000024 0.000019 19 O 0.006751 0.001730 -0.000658 0.028595 -0.010381 -0.024334 20 O 0.000799 -0.000041 -0.000296 -0.008471 0.002390 0.008053 13 14 15 16 17 18 1 H -0.000041 -0.000033 0.000109 -0.000175 0.000004 0.000015 2 C 0.000152 -0.000467 -0.000364 -0.000341 0.000006 -0.000154 3 H 0.000002 -0.000025 -0.000029 0.000002 0.000010 0.000014 4 H -0.000004 0.000001 0.000006 -0.000054 0.000002 0.000065 5 C -0.000580 0.000479 0.000670 0.000196 0.000108 0.000114 6 H 0.000102 -0.000103 -0.000255 -0.000213 0.000000 -0.000151 7 C 0.000362 0.001282 -0.001234 0.000644 -0.000026 0.000047 8 H 0.000683 -0.001033 -0.000881 -0.000350 -0.000004 -0.000049 9 H -0.000478 0.001904 0.001009 0.000299 0.000088 0.000033 10 C -0.006854 0.004361 0.010611 -0.000091 -0.000124 0.000062 11 H -0.000886 0.002005 0.003966 0.000126 0.000006 -0.000024 12 C 0.005199 -0.004994 -0.007648 -0.000419 -0.000016 0.000019 13 H 0.000703 0.000952 0.001126 0.000024 0.000004 -0.000003 14 H 0.000952 -0.001007 -0.001164 -0.000084 -0.000002 0.000002 15 H 0.001126 -0.001164 -0.005583 -0.000030 -0.000003 0.000004 16 O 0.000024 -0.000084 -0.000030 0.000470 -0.000120 -0.000115 17 O 0.000004 -0.000002 -0.000003 -0.000120 0.000083 -0.000004 18 H -0.000003 0.000002 0.000004 -0.000115 -0.000004 0.000118 19 O 0.001533 -0.000711 -0.006892 0.000226 0.000032 -0.000026 20 O -0.000322 -0.001403 0.003069 0.000008 -0.000007 -0.000001 19 20 1 H -0.003800 0.001498 2 C 0.005197 0.000459 3 H 0.000475 0.000081 4 H -0.001463 0.000299 5 C -0.006648 -0.001984 6 H 0.005548 -0.000715 7 C 0.006751 0.000799 8 H 0.001730 -0.000041 9 H -0.000658 -0.000296 10 C 0.028595 -0.008471 11 H -0.010381 0.002390 12 C -0.024334 0.008053 13 H 0.001533 -0.000322 14 H -0.000711 -0.001403 15 H -0.006892 0.003069 16 O 0.000226 0.000008 17 O 0.000032 -0.000007 18 H -0.000026 -0.000001 19 O 0.437746 -0.151066 20 O -0.151066 0.861110 Mulliken charges and spin densities: 1 2 1 H 0.296485 -0.001157 2 C -1.098028 0.001399 3 H 0.260984 0.000594 4 H 0.264154 -0.000247 5 C 0.512588 -0.003741 6 H 0.261712 0.000608 7 C -0.342751 0.005510 8 H 0.250107 0.000109 9 H 0.324004 -0.000792 10 C 0.587826 -0.005946 11 H 0.310731 0.002918 12 C -1.144333 0.007297 13 H 0.252100 0.001677 14 H 0.241670 -0.000042 15 H 0.276762 -0.003512 16 O -0.499923 0.000004 17 O -0.332294 0.000038 18 H 0.197388 -0.000034 19 O -0.219888 0.281856 20 O -0.399293 0.713460 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.276404 0.000589 5 C 0.774300 -0.003133 7 C 0.231360 0.004828 10 C 0.898557 -0.003028 12 C -0.373802 0.005420 16 O -0.499923 0.000004 17 O -0.134907 0.000003 19 O -0.219888 0.281856 20 O -0.399293 0.713460 Electronic spatial extent (au): = 1686.7487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8309 Y= -1.1875 Z= 0.5952 Tot= 1.5668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4369 YY= -56.1977 ZZ= -54.2818 XY= -10.4069 XZ= -3.7159 YZ= 0.3522 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4647 YY= -0.2256 ZZ= 1.6903 XY= -10.4069 XZ= -3.7159 YZ= 0.3522 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.6674 YYY= -0.8310 ZZZ= -0.0044 XYY= -3.4061 XXY= -0.0503 XXZ= 18.4303 XZZ= -0.4089 YZZ= 0.5985 YYZ= -1.4432 XYZ= -0.1016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1364.8808 YYYY= -431.6958 ZZZZ= -117.2365 XXXY= -63.2654 XXXZ= -63.3729 YYYX= 10.0207 YYYZ= 0.5419 ZZZX= 1.3852 ZZZY= -1.2225 XXYY= -345.2439 XXZZ= -278.2091 YYZZ= -92.9073 XXYZ= 1.5389 YYXZ= 0.0665 ZZXY= 4.7696 N-N= 4.848514079598D+02 E-N=-2.136414988900D+03 KE= 4.946841688439D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00014 0.62092 0.22156 0.20712 2 C(13) 0.00089 1.00502 0.35861 0.33524 3 H(1) -0.00002 -0.09927 -0.03542 -0.03311 4 H(1) 0.00013 0.58314 0.20808 0.19452 5 C(13) -0.00025 -0.28409 -0.10137 -0.09476 6 H(1) 0.00008 0.34862 0.12440 0.11629 7 C(13) 0.00028 0.31516 0.11246 0.10513 8 H(1) -0.00036 -1.61036 -0.57462 -0.53716 9 H(1) -0.00017 -0.76939 -0.27454 -0.25664 10 C(13) -0.00996 -11.20182 -3.99709 -3.73652 11 H(1) 0.00246 10.97782 3.91716 3.66181 12 C(13) 0.00541 6.08394 2.17090 2.02938 13 H(1) -0.00003 -0.13753 -0.04907 -0.04587 14 H(1) -0.00017 -0.77616 -0.27695 -0.25890 15 H(1) -0.00028 -1.25880 -0.44917 -0.41989 16 O(17) -0.00001 0.00438 0.00156 0.00146 17 O(17) -0.00002 0.01493 0.00533 0.00498 18 H(1) 0.00000 -0.00531 -0.00190 -0.00177 19 O(17) 0.04035 -24.46275 -8.72892 -8.15989 20 O(17) 0.03803 -23.05449 -8.22642 -7.69015 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.009253 -0.003190 -0.006063 2 Atom 0.006793 -0.003450 -0.003343 3 Atom 0.003526 -0.002320 -0.001206 4 Atom 0.002791 -0.001311 -0.001480 5 Atom 0.004840 -0.002197 -0.002643 6 Atom 0.003479 -0.001939 -0.001539 7 Atom 0.003396 0.000770 -0.004166 8 Atom 0.000729 0.001590 -0.002319 9 Atom 0.002233 -0.000315 -0.001918 10 Atom -0.001334 0.010823 -0.009489 11 Atom -0.002464 0.003279 -0.000815 12 Atom 0.003675 0.012149 -0.015824 13 Atom -0.002552 0.005763 -0.003211 14 Atom -0.004763 0.006555 -0.001791 15 Atom -0.004383 0.012316 -0.007933 16 Atom 0.001827 -0.000783 -0.001044 17 Atom 0.001041 -0.000361 -0.000680 18 Atom 0.001013 -0.000490 -0.000523 19 Atom 0.301894 -0.174093 -0.127801 20 Atom 0.605005 -0.362098 -0.242907 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005951 -0.000552 -0.000331 2 Atom -0.001200 -0.001540 0.000050 3 Atom -0.000856 -0.002591 0.000302 4 Atom -0.000943 -0.000019 -0.000080 5 Atom 0.002636 0.000424 0.000392 6 Atom 0.001848 0.002108 0.000641 7 Atom 0.007214 -0.002476 -0.001593 8 Atom 0.003493 -0.000096 -0.000169 9 Atom 0.005055 -0.003952 -0.003355 10 Atom 0.008738 0.000344 0.005052 11 Atom 0.009705 0.006519 0.011070 12 Atom -0.015294 -0.002072 0.001400 13 Atom 0.001030 0.000373 0.001839 14 Atom -0.001271 0.000826 -0.005069 15 Atom -0.005237 -0.001798 0.001337 16 Atom 0.001103 -0.000123 -0.000083 17 Atom 0.000402 0.000071 -0.000006 18 Atom 0.000244 -0.000088 -0.000020 19 Atom -0.813196 0.913418 -0.618643 20 Atom -1.575059 1.652142 -1.196081 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0064 -3.411 -1.217 -1.138 0.2150 0.4868 0.8466 1 H(1) Bbb -0.0053 -2.804 -1.001 -0.935 0.3040 0.7905 -0.5317 Bcc 0.0116 6.215 2.218 2.073 0.9281 -0.3717 -0.0220 Baa -0.0037 -0.497 -0.177 -0.166 0.1806 0.7206 0.6694 2 C(13) Bbb -0.0035 -0.463 -0.165 -0.154 0.0293 -0.6843 0.7286 Bcc 0.0072 0.960 0.343 0.320 0.9831 -0.1119 -0.1447 Baa -0.0025 -1.319 -0.471 -0.440 0.2953 0.8693 0.3965 3 H(1) Bbb -0.0023 -1.233 -0.440 -0.411 0.2969 -0.4779 0.8267 Bcc 0.0048 2.552 0.911 0.851 0.9081 -0.1264 -0.3992 Baa -0.0016 -0.845 -0.301 -0.282 0.1675 0.7644 0.6226 4 H(1) Bbb -0.0014 -0.755 -0.269 -0.252 -0.1329 -0.6082 0.7826 Bcc 0.0030 1.599 0.571 0.533 0.9769 -0.2138 -0.0002 Baa -0.0032 -0.428 -0.153 -0.143 -0.2628 0.8678 -0.4217 5 C(13) Bbb -0.0026 -0.344 -0.123 -0.115 -0.1880 0.3827 0.9046 Bcc 0.0058 0.772 0.275 0.257 0.9464 0.3170 0.0626 Baa -0.0025 -1.339 -0.478 -0.447 -0.3070 0.9509 0.0384 6 H(1) Bbb -0.0023 -1.229 -0.439 -0.410 -0.3010 -0.1353 0.9440 Bcc 0.0048 2.568 0.916 0.857 0.9029 0.2782 0.3277 Baa -0.0054 -0.730 -0.260 -0.243 0.6354 -0.6204 0.4597 7 C(13) Bbb -0.0046 -0.614 -0.219 -0.205 -0.1616 0.4754 0.8648 Bcc 0.0100 1.344 0.480 0.448 0.7551 0.6238 -0.2018 Baa -0.0024 -1.273 -0.454 -0.425 0.6189 -0.5669 -0.5437 8 H(1) Bbb -0.0023 -1.226 -0.438 -0.409 0.4225 -0.3432 0.8389 Bcc 0.0047 2.499 0.892 0.834 0.6621 0.7489 -0.0271 Baa -0.0046 -2.437 -0.869 -0.813 -0.0350 0.6443 0.7640 9 H(1) Bbb -0.0041 -2.205 -0.787 -0.735 0.7090 -0.5227 0.4734 Bcc 0.0087 4.641 1.656 1.548 0.7043 0.5582 -0.4385 Baa -0.0111 -1.489 -0.531 -0.497 0.2444 -0.3092 0.9191 10 C(13) Bbb -0.0051 -0.689 -0.246 -0.230 0.8636 -0.3617 -0.3513 Bcc 0.0162 2.178 0.777 0.727 0.4410 0.8795 0.1786 Baa -0.0106 -5.677 -2.026 -1.894 -0.4453 0.7266 -0.5232 11 H(1) Bbb -0.0082 -4.381 -1.563 -1.461 0.7560 -0.0080 -0.6545 Bcc 0.0188 10.057 3.589 3.355 0.4798 0.6870 0.5458 Baa -0.0160 -2.153 -0.768 -0.718 0.1141 0.0126 0.9934 12 C(13) Bbb -0.0079 -1.057 -0.377 -0.353 0.7876 0.6083 -0.0982 Bcc 0.0239 3.210 1.146 1.071 -0.6055 0.7936 0.0595 Baa -0.0036 -1.922 -0.686 -0.641 -0.1760 -0.1710 0.9694 13 H(1) Bbb -0.0027 -1.417 -0.505 -0.472 0.9768 -0.1524 0.1505 Bcc 0.0063 3.339 1.191 1.114 0.1220 0.9734 0.1939 Baa -0.0050 -2.656 -0.948 -0.886 0.9631 -0.0120 -0.2688 14 H(1) Bbb -0.0041 -2.205 -0.787 -0.735 0.2466 0.4391 0.8639 Bcc 0.0091 4.861 1.734 1.621 -0.1076 0.8983 -0.4259 Baa -0.0087 -4.655 -1.661 -1.553 0.4338 0.0508 0.8996 15 H(1) Bbb -0.0052 -2.797 -0.998 -0.933 0.8561 0.2880 -0.4291 Bcc 0.0140 7.453 2.659 2.486 -0.2809 0.9563 0.0814 Baa -0.0012 0.087 0.031 0.029 -0.3242 0.9149 0.2405 16 O(17) Bbb -0.0010 0.075 0.027 0.025 0.1229 -0.2113 0.9697 Bcc 0.0022 -0.162 -0.058 -0.054 0.9380 0.3439 -0.0439 Baa -0.0007 0.050 0.018 0.017 -0.0633 0.0972 0.9932 17 O(17) Bbb -0.0005 0.034 0.012 0.011 -0.2512 0.9616 -0.1101 Bcc 0.0012 -0.083 -0.030 -0.028 0.9659 0.2565 0.0365 Baa -0.0005 -0.285 -0.102 -0.095 -0.0763 0.7304 0.6787 18 H(1) Bbb -0.0005 -0.279 -0.099 -0.093 0.1476 -0.6649 0.7322 Bcc 0.0011 0.564 0.201 0.188 0.9861 0.1561 -0.0571 Baa -0.8545 61.830 22.062 20.624 -0.6777 -0.1569 0.7184 19 O(17) Bbb -0.7558 54.690 19.515 18.243 0.2729 0.8535 0.4439 Bcc 1.6103 -116.520 -41.577 -38.867 0.6828 -0.4969 0.5357 Baa -1.5373 111.236 39.692 37.104 0.7284 0.5040 -0.4641 20 O(17) Bbb -1.5000 108.538 38.729 36.204 -0.0327 0.7023 0.7112 Bcc 3.0373 -219.774 -78.421 -73.309 0.6843 -0.5029 0.5280 --------------------------------------------------------------------------------- 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 -0.002806861 -0.002511339 0.000802323 2 6 0.000150486 -0.000852319 0.000050340 3 1 0.000185321 -0.000674824 -0.003936408 4 1 0.002977728 -0.002218175 0.001142756 5 6 -0.003479872 -0.003086938 0.002162032 6 1 0.000480109 0.000281885 0.003375864 7 6 0.000338917 0.000684612 -0.001169368 8 1 0.000978064 0.003761560 0.000421771 9 1 -0.000084394 0.000138648 -0.003508627 10 6 0.002115324 0.004473764 0.002801966 11 1 -0.000181883 -0.000800754 0.003129928 12 6 -0.001069895 0.000376159 -0.000248995 13 1 0.000576366 0.003648340 0.001685919 14 1 -0.000806988 0.001057368 -0.003654607 15 1 -0.003626319 -0.000666080 0.001159812 16 8 -0.006271321 0.010565649 -0.009739835 17 8 0.007180380 -0.002824406 0.016767688 18 1 0.007309775 -0.002915878 -0.008857354 19 8 0.011558625 0.001514759 -0.012816594 20 8 -0.015523562 -0.009952033 0.010431389 ------------------------------------------------------------------- Cartesian Forces: Max 0.016767688 RMS 0.005292861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021135382 RMS 0.003897779 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 --- 0.00269 0.00397 0.00436 0.00451 0.00539 Eigenvalues --- 0.00634 0.01115 0.03248 0.03886 0.03954 Eigenvalues --- 0.04787 0.04815 0.04984 0.05636 0.05642 Eigenvalues --- 0.05676 0.05767 0.07722 0.07939 0.08766 Eigenvalues --- 0.12531 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16704 0.16782 Eigenvalues --- 0.19251 0.19555 0.21983 0.25000 0.25000 Eigenvalues --- 0.28733 0.29622 0.29894 0.30001 0.33736 Eigenvalues --- 0.33932 0.34039 0.34048 0.34136 0.34160 Eigenvalues --- 0.34235 0.34322 0.34339 0.34358 0.34573 Eigenvalues --- 0.37327 0.39098 0.52540 0.61387 RFO step: Lambda=-3.68845992D-03 EMin= 2.68585777D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04257567 RMS(Int)= 0.00168694 Iteration 2 RMS(Cart)= 0.00163811 RMS(Int)= 0.00000773 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06762 -0.00379 0.00000 -0.01092 -0.01092 2.05669 R2 2.07265 -0.00394 0.00000 -0.01146 -0.01146 2.06119 R3 2.06790 -0.00385 0.00000 -0.01110 -0.01110 2.05679 R4 2.88176 -0.00656 0.00000 -0.02166 -0.02166 2.86010 R5 2.07779 -0.00337 0.00000 -0.00987 -0.00987 2.06792 R6 2.90564 -0.00729 0.00000 -0.02506 -0.02506 2.88058 R7 2.72798 -0.00965 0.00000 -0.02445 -0.02445 2.70353 R8 2.07250 -0.00389 0.00000 -0.01131 -0.01131 2.06119 R9 2.07445 -0.00348 0.00000 -0.01016 -0.01016 2.06430 R10 2.88724 -0.00729 0.00000 -0.02432 -0.02432 2.86293 R11 2.06935 -0.00320 0.00000 -0.00925 -0.00925 2.06010 R12 2.87961 -0.00668 0.00000 -0.02200 -0.02200 2.85761 R13 2.79674 -0.00947 0.00000 -0.02709 -0.02709 2.76964 R14 2.07061 -0.00403 0.00000 -0.01167 -0.01167 2.05894 R15 2.07102 -0.00383 0.00000 -0.01110 -0.01110 2.05992 R16 2.06730 -0.00383 0.00000 -0.01103 -0.01103 2.05627 R17 2.75356 -0.01744 0.00000 -0.04627 -0.04627 2.70729 R18 1.84085 -0.01182 0.00000 -0.02235 -0.02235 1.81851 R19 2.49859 -0.02114 0.00000 -0.03422 -0.03422 2.46437 A1 1.88605 0.00067 0.00000 0.00353 0.00352 1.88957 A2 1.88673 0.00062 0.00000 0.00412 0.00411 1.89085 A3 1.93472 -0.00072 0.00000 -0.00450 -0.00451 1.93022 A4 1.90281 0.00060 0.00000 0.00386 0.00385 1.90666 A5 1.92991 -0.00069 0.00000 -0.00440 -0.00441 1.92549 A6 1.92254 -0.00040 0.00000 -0.00218 -0.00219 1.92035 A7 1.92433 0.00028 0.00000 -0.00020 -0.00021 1.92413 A8 2.01166 -0.00105 0.00000 -0.00753 -0.00754 2.00413 A9 1.94983 -0.00035 0.00000 -0.00307 -0.00306 1.94677 A10 1.90764 0.00019 0.00000 0.00068 0.00066 1.90830 A11 1.86981 0.00022 0.00000 0.00790 0.00790 1.87771 A12 1.79193 0.00082 0.00000 0.00354 0.00352 1.79545 A13 1.87523 0.00050 0.00000 0.00350 0.00351 1.87874 A14 1.92503 0.00048 0.00000 0.00030 0.00026 1.92529 A15 2.01493 -0.00161 0.00000 -0.00875 -0.00877 2.00616 A16 1.86365 -0.00002 0.00000 0.00527 0.00526 1.86891 A17 1.87202 0.00044 0.00000 0.00243 0.00244 1.87446 A18 1.90615 0.00032 0.00000 -0.00148 -0.00150 1.90465 A19 1.94967 0.00006 0.00000 -0.00084 -0.00084 1.94883 A20 1.98102 -0.00066 0.00000 -0.00516 -0.00516 1.97586 A21 1.86074 -0.00001 0.00000 -0.00158 -0.00159 1.85915 A22 1.93273 0.00030 0.00000 0.00267 0.00266 1.93539 A23 1.83840 0.00013 0.00000 0.00511 0.00510 1.84351 A24 1.89325 0.00023 0.00000 0.00047 0.00046 1.89370 A25 1.91726 -0.00046 0.00000 -0.00281 -0.00282 1.91444 A26 1.93608 -0.00078 0.00000 -0.00503 -0.00504 1.93104 A27 1.92280 -0.00045 0.00000 -0.00248 -0.00248 1.92032 A28 1.89349 0.00057 0.00000 0.00295 0.00294 1.89643 A29 1.89274 0.00053 0.00000 0.00378 0.00378 1.89652 A30 1.90066 0.00064 0.00000 0.00391 0.00391 1.90457 A31 1.87998 -0.00287 0.00000 -0.01131 -0.01131 1.86867 A32 1.75368 -0.00081 0.00000 -0.00494 -0.00494 1.74874 A33 1.95506 -0.00364 0.00000 -0.01434 -0.01434 1.94072 D1 -1.04949 0.00017 0.00000 0.00797 0.00797 -1.04152 D2 1.12014 -0.00014 0.00000 0.00293 0.00293 1.12307 D3 -3.12662 -0.00006 0.00000 0.00017 0.00018 -3.12644 D4 -3.14085 0.00026 0.00000 0.00936 0.00936 -3.13150 D5 -0.97123 -0.00006 0.00000 0.00432 0.00432 -0.96691 D6 1.06520 0.00003 0.00000 0.00156 0.00156 1.06676 D7 1.03794 0.00023 0.00000 0.00882 0.00882 1.04676 D8 -3.07562 -0.00009 0.00000 0.00378 0.00378 -3.07184 D9 -1.03919 -0.00001 0.00000 0.00102 0.00102 -1.03816 D10 2.86583 0.00024 0.00000 0.01829 0.01829 2.88412 D11 0.84074 -0.00027 0.00000 0.00988 0.00988 0.85062 D12 -1.32997 0.00014 0.00000 0.01840 0.01839 -1.31158 D13 -1.23901 -0.00002 0.00000 0.01290 0.01290 -1.22611 D14 3.01908 -0.00053 0.00000 0.00449 0.00449 3.02357 D15 0.84837 -0.00012 0.00000 0.01301 0.01300 0.86137 D16 0.74181 0.00069 0.00000 0.02381 0.02382 0.76563 D17 -1.28328 0.00018 0.00000 0.01540 0.01541 -1.26788 D18 2.82919 0.00059 0.00000 0.02392 0.02392 2.85311 D19 1.19725 0.00030 0.00000 -0.00291 -0.00291 1.19434 D20 -0.91194 0.00003 0.00000 -0.00595 -0.00594 -0.91787 D21 -2.92036 -0.00063 0.00000 -0.01139 -0.01141 -2.93176 D22 -0.69608 -0.00015 0.00000 -0.00205 -0.00204 -0.69812 D23 -2.89636 -0.00008 0.00000 -0.00080 -0.00079 -2.89716 D24 1.30351 0.00003 0.00000 0.00270 0.00270 1.30622 D25 1.39306 -0.00021 0.00000 -0.00133 -0.00133 1.39173 D26 -0.80722 -0.00014 0.00000 -0.00009 -0.00008 -0.80730 D27 -2.89053 -0.00002 0.00000 0.00342 0.00341 -2.88712 D28 -2.87660 0.00016 0.00000 0.00540 0.00540 -2.87120 D29 1.20631 0.00023 0.00000 0.00665 0.00664 1.21295 D30 -0.87700 0.00035 0.00000 0.01015 0.01014 -0.86686 D31 1.15526 -0.00003 0.00000 -0.00040 -0.00040 1.15486 D32 -0.93803 0.00005 0.00000 0.00095 0.00094 -0.93709 D33 -3.04392 0.00005 0.00000 0.00097 0.00096 -3.04296 D34 -1.05397 0.00016 0.00000 0.00263 0.00264 -1.05133 D35 3.13592 0.00024 0.00000 0.00398 0.00398 3.13991 D36 1.03004 0.00024 0.00000 0.00400 0.00400 1.03404 D37 -3.06329 -0.00030 0.00000 -0.00523 -0.00523 -3.06852 D38 1.12661 -0.00021 0.00000 -0.00388 -0.00388 1.12272 D39 -0.97928 -0.00021 0.00000 -0.00386 -0.00387 -0.98315 D40 -2.83386 -0.00030 0.00000 -0.00634 -0.00634 -2.84020 D41 -0.76009 -0.00017 0.00000 -0.00555 -0.00555 -0.76564 D42 1.30989 0.00036 0.00000 0.00050 0.00050 1.31039 D43 -2.09339 0.00112 0.00000 0.12360 0.12360 -1.96979 Item Value Threshold Converged? Maximum Force 0.021135 0.000450 NO RMS Force 0.003898 0.000300 NO Maximum Displacement 0.206514 0.001800 NO RMS Displacement 0.042472 0.001200 NO Predicted change in Energy=-1.895730D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.325639 2.018272 -0.002697 2 6 0 -1.197897 1.460101 0.332154 3 1 0 -1.209755 1.466395 1.422804 4 1 0 -2.089178 1.962455 -0.039184 5 6 0 -1.150825 0.038411 -0.184818 6 1 0 -1.128614 0.033879 -1.278878 7 6 0 0.007237 -0.798036 0.347019 8 1 0 -0.210697 -1.843452 0.124943 9 1 0 0.072520 -0.707726 1.433700 10 6 0 1.358029 -0.478076 -0.259775 11 1 0 1.283421 -0.289128 -1.330838 12 6 0 2.405793 -1.529047 0.030648 13 1 0 2.138383 -2.461122 -0.466180 14 1 0 2.478198 -1.713537 1.102541 15 1 0 3.374747 -1.201907 -0.341020 16 8 0 -2.299202 -0.708687 0.227278 17 8 0 -3.427821 -0.160428 -0.464152 18 1 0 -3.911424 0.221365 0.275042 19 8 0 1.792681 0.788852 0.335243 20 8 0 2.747553 1.335476 -0.364807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088354 0.000000 3 H 1.765865 1.090732 0.000000 4 H 1.764799 1.088408 1.776758 0.000000 5 C 2.152660 1.513499 2.151060 2.145614 0.000000 6 H 2.492232 2.152750 3.059048 2.485745 1.094295 7 C 2.857393 2.559639 2.786760 3.487752 1.524337 8 H 3.865541 3.454122 3.692918 4.247417 2.126312 9 H 3.106900 2.743508 2.524113 3.737939 2.161688 10 C 3.022016 3.261851 3.633945 4.229431 2.562563 11 H 3.110808 3.461544 4.108568 4.255869 2.710387 12 C 4.477198 4.691748 4.897240 5.692119 3.892671 13 H 5.133341 5.210000 5.495788 6.133729 4.140740 14 H 4.796817 4.917230 4.880116 5.973054 4.230417 15 H 4.916998 5.333715 5.590041 6.321294 4.695060 16 O 3.374039 2.434648 2.710564 2.692603 1.430646 17 O 3.818796 2.869282 3.335712 2.545426 2.302667 18 H 4.020431 2.983447 3.188491 2.539825 2.804612 19 O 2.472439 3.064987 3.264426 4.072637 3.081859 20 O 3.168887 4.008474 4.344304 4.888057 4.112436 6 7 8 9 10 6 H 0.000000 7 C 2.150763 0.000000 8 H 2.517470 1.090737 0.000000 9 H 3.057904 1.092379 1.755827 0.000000 10 C 2.735701 1.514996 2.114985 2.138487 0.000000 11 H 2.434121 2.168603 2.601463 3.046994 1.090158 12 C 4.080395 2.527358 2.636999 2.843815 1.512182 13 H 4.190320 2.822930 2.499824 3.309340 2.141035 14 H 4.661943 2.741278 2.864041 2.628423 2.153381 15 H 4.763087 3.460727 3.672071 3.781341 2.144220 16 O 2.046994 2.311273 2.379079 2.660925 3.696720 17 O 2.447016 3.586665 3.678245 4.019175 4.800732 18 H 3.192781 4.049724 4.240446 4.251766 5.342508 19 O 3.421891 2.388758 3.314630 2.530871 1.465632 20 O 4.189791 3.545123 4.369974 3.816425 2.287089 11 12 13 14 15 11 H 0.000000 12 C 2.156562 0.000000 13 H 2.489207 1.089546 0.000000 14 H 3.062314 1.090062 1.770662 0.000000 15 H 2.487277 1.088130 1.769147 1.774664 0.000000 16 O 3.929242 4.780024 4.821211 4.959774 5.723628 17 O 4.792026 6.012404 6.022942 6.304581 6.882933 18 H 5.461307 6.559795 6.659228 6.727249 7.449397 19 O 2.048710 2.416887 3.365134 2.705667 2.631232 20 O 2.390865 2.911816 3.846495 3.394428 2.613857 16 17 18 19 20 16 O 0.000000 17 O 1.432635 0.000000 18 H 1.861865 0.962313 0.000000 19 O 4.358645 5.365986 5.732581 0.000000 20 O 5.477125 6.354750 6.781787 1.304089 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.316502 2.022937 -0.008174 2 6 0 -1.189169 1.465958 0.327594 3 1 0 -1.200147 1.472696 1.418251 4 1 0 -2.080136 1.969246 -0.043231 5 6 0 -1.144235 0.044008 -0.188854 6 1 0 -1.122903 0.039018 -1.282929 7 6 0 0.013237 -0.793634 0.342389 8 1 0 -0.206143 -1.838872 0.120899 9 1 0 0.079498 -0.702975 1.428981 10 6 0 1.363931 -0.475553 -0.265610 11 1 0 1.288696 -0.286936 -1.336688 12 6 0 2.410651 -1.527679 0.024390 13 1 0 2.141714 -2.459626 -0.471855 14 1 0 2.483688 -1.711835 1.096299 15 1 0 3.379703 -1.201862 -0.348179 16 8 0 -2.293187 -0.701534 0.224454 17 8 0 -3.421692 -0.152178 -0.466292 18 1 0 -3.904241 0.230493 0.273138 19 8 0 1.800595 0.791082 0.328560 20 8 0 2.755569 1.336270 -0.372468 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2373973 0.7917034 0.6723203 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 490.4623614208 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 490.4505785690 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r036.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000901 -0.000154 -0.000799 Ang= -0.14 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) = -497.863974052 A.U. after 17 cycles NFock= 17 Conv=0.34D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000632210 0.000349644 0.000125407 2 6 0.000263215 0.000982424 -0.000224925 3 1 0.000155406 0.000074545 0.000057103 4 1 0.000267375 0.000511820 -0.000015672 5 6 -0.000321336 -0.003611093 0.002804075 6 1 0.000010393 -0.000092981 -0.000247316 7 6 0.000155848 -0.000318104 -0.001110341 8 1 -0.000115888 0.000043774 0.000185260 9 1 -0.000079005 -0.000179724 0.000112669 10 6 -0.000129275 0.001918689 0.002946229 11 1 -0.000123364 -0.000007928 -0.000148388 12 6 0.000476856 -0.000490579 -0.000555260 13 1 0.000176100 -0.000004646 0.000109541 14 1 -0.000002902 -0.000059335 0.000036347 15 1 0.000155474 -0.000286835 0.000072997 16 8 -0.002090522 0.003865597 -0.006049540 17 8 0.001729951 -0.002893709 0.005775565 18 1 -0.001685297 0.000653520 -0.001848493 19 8 0.004179774 -0.000449987 -0.005088684 20 8 -0.002390593 -0.000005090 0.003063427 ------------------------------------------------------------------- Cartesian Forces: Max 0.006049540 RMS 0.001843282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006927794 RMS 0.001190264 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= -1.83D-03 DEPred=-1.90D-03 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 5.0454D-01 5.0143D-01 Trust test= 9.65D-01 RLast= 1.67D-01 DXMaxT set to 5.01D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.00397 0.00436 0.00451 0.00556 Eigenvalues --- 0.00634 0.01116 0.03311 0.03928 0.03980 Eigenvalues --- 0.04809 0.04887 0.05041 0.05682 0.05684 Eigenvalues --- 0.05708 0.05795 0.07679 0.07856 0.08674 Eigenvalues --- 0.12460 0.15651 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16178 0.16608 0.16707 Eigenvalues --- 0.19183 0.19488 0.22030 0.23759 0.25051 Eigenvalues --- 0.28956 0.29731 0.29933 0.31215 0.33749 Eigenvalues --- 0.33945 0.34042 0.34080 0.34144 0.34199 Eigenvalues --- 0.34244 0.34319 0.34347 0.34424 0.35698 Eigenvalues --- 0.37320 0.40530 0.52575 0.58540 RFO step: Lambda=-6.06366959D-04 EMin= 2.68744576D-03 Quartic linear search produced a step of -0.02601. Iteration 1 RMS(Cart)= 0.02765347 RMS(Int)= 0.00029265 Iteration 2 RMS(Cart)= 0.00038743 RMS(Int)= 0.00000706 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05669 -0.00036 0.00028 -0.00310 -0.00282 2.05387 R2 2.06119 0.00006 0.00030 -0.00201 -0.00171 2.05947 R3 2.05679 0.00002 0.00029 -0.00204 -0.00175 2.05504 R4 2.86010 0.00178 0.00056 0.00169 0.00225 2.86235 R5 2.06792 0.00025 0.00026 -0.00115 -0.00090 2.06702 R6 2.88058 0.00153 0.00065 0.00043 0.00108 2.88166 R7 2.70353 0.00018 0.00064 -0.00418 -0.00354 2.69999 R8 2.06119 -0.00006 0.00029 -0.00230 -0.00201 2.05919 R9 2.06430 0.00009 0.00026 -0.00166 -0.00139 2.06290 R10 2.86293 0.00204 0.00063 0.00208 0.00272 2.86564 R11 2.06010 0.00015 0.00024 -0.00132 -0.00108 2.05902 R12 2.85761 0.00108 0.00057 -0.00067 -0.00010 2.85751 R13 2.76964 -0.00069 0.00070 -0.00706 -0.00635 2.76329 R14 2.05894 -0.00009 0.00030 -0.00246 -0.00216 2.05679 R15 2.05992 0.00005 0.00029 -0.00197 -0.00168 2.05824 R16 2.05627 0.00003 0.00029 -0.00201 -0.00173 2.05454 R17 2.70729 -0.00279 0.00120 -0.01601 -0.01481 2.69248 R18 1.81851 -0.00031 0.00058 -0.00480 -0.00422 1.81429 R19 2.46437 -0.00340 0.00089 -0.01185 -0.01096 2.45341 A1 1.88957 -0.00028 -0.00009 -0.00094 -0.00103 1.88853 A2 1.89085 -0.00071 -0.00011 -0.00444 -0.00455 1.88630 A3 1.93022 0.00063 0.00012 0.00256 0.00268 1.93290 A4 1.90666 -0.00015 -0.00010 0.00060 0.00050 1.90716 A5 1.92549 -0.00008 0.00011 -0.00085 -0.00074 1.92475 A6 1.92035 0.00056 0.00006 0.00293 0.00298 1.92334 A7 1.92413 -0.00001 0.00001 -0.00374 -0.00374 1.92039 A8 2.00413 0.00001 0.00020 0.00065 0.00082 2.00495 A9 1.94677 -0.00009 0.00008 0.00219 0.00225 1.94902 A10 1.90830 -0.00026 -0.00002 -0.00411 -0.00413 1.90417 A11 1.87771 -0.00025 -0.00021 -0.00242 -0.00262 1.87509 A12 1.79545 0.00061 -0.00009 0.00784 0.00774 1.80319 A13 1.87874 -0.00076 -0.00009 -0.00444 -0.00453 1.87420 A14 1.92529 -0.00041 -0.00001 0.00033 0.00031 1.92560 A15 2.00616 0.00188 0.00023 0.00790 0.00812 2.01428 A16 1.86891 0.00018 -0.00014 -0.00256 -0.00270 1.86621 A17 1.87446 -0.00037 -0.00006 -0.00105 -0.00111 1.87336 A18 1.90465 -0.00062 0.00004 -0.00097 -0.00094 1.90371 A19 1.94883 -0.00026 0.00002 -0.00419 -0.00418 1.94465 A20 1.97586 -0.00036 0.00013 -0.00172 -0.00161 1.97425 A21 1.85915 0.00118 0.00004 0.01008 0.01013 1.86928 A22 1.93539 0.00013 -0.00007 -0.00355 -0.00364 1.93175 A23 1.84351 -0.00021 -0.00013 -0.00002 -0.00015 1.84336 A24 1.89370 -0.00045 -0.00001 0.00029 0.00027 1.89397 A25 1.91444 0.00018 0.00007 0.00046 0.00053 1.91497 A26 1.93104 -0.00008 0.00013 -0.00164 -0.00151 1.92953 A27 1.92032 0.00046 0.00006 0.00258 0.00265 1.92296 A28 1.89643 -0.00012 -0.00008 -0.00075 -0.00083 1.89561 A29 1.89652 -0.00028 -0.00010 -0.00060 -0.00070 1.89582 A30 1.90457 -0.00017 -0.00010 -0.00008 -0.00018 1.90439 A31 1.86867 0.00693 0.00029 0.02476 0.02505 1.89373 A32 1.74874 0.00467 0.00013 0.02733 0.02746 1.77620 A33 1.94072 0.00464 0.00037 0.01532 0.01569 1.95641 D1 -1.04152 0.00007 -0.00021 0.00967 0.00946 -1.03205 D2 1.12307 -0.00028 -0.00008 0.00165 0.00157 1.12464 D3 -3.12644 0.00045 0.00000 0.01377 0.01376 -3.11268 D4 -3.13150 0.00006 -0.00024 0.00975 0.00951 -3.12199 D5 -0.96691 -0.00029 -0.00011 0.00173 0.00161 -0.96530 D6 1.06676 0.00044 -0.00004 0.01385 0.01381 1.08057 D7 1.04676 -0.00006 -0.00023 0.00766 0.00743 1.05419 D8 -3.07184 -0.00041 -0.00010 -0.00037 -0.00046 -3.07230 D9 -1.03816 0.00032 -0.00003 0.01176 0.01173 -1.02643 D10 2.88412 0.00001 -0.00048 0.02015 0.01969 2.90381 D11 0.85062 0.00046 -0.00026 0.02557 0.02532 0.87594 D12 -1.31158 0.00019 -0.00048 0.02061 0.02013 -1.29145 D13 -1.22611 -0.00020 -0.00034 0.01237 0.01204 -1.21407 D14 3.02357 0.00024 -0.00012 0.01779 0.01768 3.04124 D15 0.86137 -0.00003 -0.00034 0.01283 0.01249 0.87385 D16 0.76563 -0.00030 -0.00062 0.01176 0.01113 0.77676 D17 -1.26788 0.00014 -0.00040 0.01718 0.01677 -1.25111 D18 2.85311 -0.00012 -0.00062 0.01222 0.01158 2.86469 D19 1.19434 -0.00013 0.00008 -0.00005 0.00001 1.19435 D20 -0.91787 0.00010 0.00015 0.00481 0.00496 -0.91291 D21 -2.93176 0.00022 0.00030 0.00681 0.00712 -2.92464 D22 -0.69812 0.00006 0.00005 0.02625 0.02631 -0.67181 D23 -2.89716 0.00037 0.00002 0.03586 0.03588 -2.86128 D24 1.30622 0.00036 -0.00007 0.02988 0.02981 1.33602 D25 1.39173 0.00001 0.00003 0.02481 0.02485 1.41659 D26 -0.80730 0.00033 0.00000 0.03442 0.03442 -0.77288 D27 -2.88712 0.00031 -0.00009 0.02844 0.02835 -2.85877 D28 -2.87120 -0.00029 -0.00014 0.02074 0.02060 -2.85059 D29 1.21295 0.00002 -0.00017 0.03035 0.03017 1.24312 D30 -0.86686 0.00001 -0.00026 0.02437 0.02410 -0.84276 D31 1.15486 -0.00053 0.00001 -0.00777 -0.00775 1.14710 D32 -0.93709 -0.00045 -0.00002 -0.00610 -0.00612 -0.94321 D33 -3.04296 -0.00048 -0.00003 -0.00663 -0.00665 -3.04961 D34 -1.05133 -0.00002 -0.00007 0.00211 0.00204 -1.04929 D35 3.13991 0.00007 -0.00010 0.00378 0.00367 -3.13960 D36 1.03404 0.00004 -0.00010 0.00325 0.00315 1.03719 D37 -3.06852 0.00042 0.00014 0.00394 0.00407 -3.06444 D38 1.12272 0.00051 0.00010 0.00561 0.00571 1.12843 D39 -0.98315 0.00047 0.00010 0.00508 0.00518 -0.97797 D40 -2.84020 -0.00009 0.00016 -0.00465 -0.00448 -2.84469 D41 -0.76564 0.00008 0.00014 -0.00461 -0.00446 -0.77010 D42 1.31039 -0.00010 -0.00001 -0.00863 -0.00865 1.30174 D43 -1.96979 -0.00007 -0.00322 0.01523 0.01202 -1.95777 Item Value Threshold Converged? Maximum Force 0.006928 0.000450 NO RMS Force 0.001190 0.000300 NO Maximum Displacement 0.104836 0.001800 NO RMS Displacement 0.027637 0.001200 NO Predicted change in Energy=-3.077339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.337309 2.024466 -0.043789 2 6 0 -1.201201 1.467911 0.310059 3 1 0 -1.200207 1.494153 1.399568 4 1 0 -2.096090 1.962675 -0.060077 5 6 0 -1.154536 0.035671 -0.180651 6 1 0 -1.135559 0.014707 -1.274105 7 6 0 0.011819 -0.788061 0.354544 8 1 0 -0.200108 -1.833976 0.134227 9 1 0 0.072756 -0.698099 1.440765 10 6 0 1.366225 -0.465200 -0.246218 11 1 0 1.288860 -0.256272 -1.312785 12 6 0 2.401765 -1.535813 0.014510 13 1 0 2.119774 -2.452562 -0.499958 14 1 0 2.475964 -1.744433 1.080938 15 1 0 3.373205 -1.215621 -0.354029 16 8 0 -2.301322 -0.704426 0.241871 17 8 0 -3.444104 -0.196221 -0.440648 18 1 0 -3.937111 0.208133 0.277121 19 8 0 1.822524 0.781384 0.367013 20 8 0 2.782166 1.335644 -0.309330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086863 0.000000 3 H 1.763265 1.089826 0.000000 4 H 1.759942 1.087483 1.775579 0.000000 5 C 2.154506 1.514690 2.150895 2.148118 0.000000 6 H 2.487973 2.150740 3.056381 2.488186 1.093819 7 C 2.861968 2.561797 2.787397 3.490235 1.524910 8 H 3.864982 3.454788 3.698341 4.248183 2.122653 9 H 3.128005 2.755551 2.535370 3.746484 2.161863 10 C 3.023481 3.261600 3.624120 4.232830 2.570876 11 H 3.075149 3.436107 4.076310 4.236850 2.708716 12 C 4.492383 4.700114 4.906453 5.698744 3.892932 13 H 5.127292 5.201452 5.496092 6.120566 4.124847 14 H 4.835711 4.943172 4.909602 5.995685 4.235670 15 H 4.935820 5.344862 5.597685 6.332548 4.700662 16 O 3.374285 2.435973 2.717806 2.691974 1.428772 17 O 3.839416 2.891972 3.358397 2.573481 2.315922 18 H 4.044826 3.012196 3.225581 2.565439 2.825247 19 O 2.525646 3.101206 3.272784 4.115021 3.117517 20 O 3.205637 4.033404 4.336445 4.924701 4.147783 6 7 8 9 10 6 H 0.000000 7 C 2.147885 0.000000 8 H 2.505213 1.089675 0.000000 9 H 3.055918 1.091642 1.752630 0.000000 10 C 2.746959 1.516433 2.114636 2.138508 0.000000 11 H 2.439822 2.166476 2.607684 3.042394 1.089588 12 C 4.071523 2.527172 2.621637 2.856616 1.512129 13 H 4.157392 2.818548 2.483283 3.321872 2.140521 14 H 4.656597 2.741223 2.840007 2.645694 2.151581 15 H 4.763318 3.461763 3.659143 3.792372 2.145396 16 O 2.043120 2.317394 2.388006 2.659631 3.707609 17 O 2.463437 3.595276 3.679162 4.019938 4.821765 18 H 3.208179 4.073382 4.260964 4.272511 5.371464 19 O 3.468619 2.396240 3.314413 2.530514 1.462269 20 O 4.245495 3.553262 4.374607 3.813115 2.291704 11 12 13 14 15 11 H 0.000000 12 C 2.153484 0.000000 13 H 2.484913 1.088405 0.000000 14 H 3.058390 1.089172 1.768488 0.000000 15 H 2.486777 1.087216 1.767034 1.773081 0.000000 16 O 3.937919 4.781415 4.811692 4.960656 5.728585 17 O 4.813021 6.014637 6.004276 6.305504 6.893648 18 H 5.482175 6.579640 6.661006 6.751752 7.474366 19 O 2.045300 2.414369 3.361309 2.704888 2.629171 20 O 2.402307 2.914590 3.850403 3.393151 2.619213 16 17 18 19 20 16 O 0.000000 17 O 1.424800 0.000000 18 H 1.873449 0.960079 0.000000 19 O 4.385134 5.417139 5.788790 0.000000 20 O 5.505230 6.413290 6.838412 1.298290 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.322485 2.032399 -0.079542 2 6 0 -1.188750 1.484984 0.282664 3 1 0 -1.184121 1.522321 1.371840 4 1 0 -2.081665 1.981633 -0.089710 5 6 0 -1.152711 0.047550 -0.193539 6 1 0 -1.137350 0.015324 -1.286775 7 6 0 0.010106 -0.778086 0.346399 8 1 0 -0.209136 -1.824823 0.137435 9 1 0 0.075070 -0.677449 1.431449 10 6 0 1.364608 -0.469984 -0.261852 11 1 0 1.285170 -0.271449 -1.330250 12 6 0 2.394178 -1.544449 0.006563 13 1 0 2.104754 -2.464581 -0.497636 14 1 0 2.470450 -1.742658 1.074829 15 1 0 3.366446 -1.234214 -0.368256 16 8 0 -2.302807 -0.680894 0.240094 17 8 0 -3.444517 -0.172413 -0.444010 18 1 0 -3.932667 0.242362 0.271128 19 8 0 1.830737 0.779857 0.337192 20 8 0 2.791707 1.321081 -0.347766 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2541592 0.7836674 0.6657764 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 489.7591341960 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 489.7473615265 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.62D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r036.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002927 -0.000238 0.002333 Ang= 0.43 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) = -497.864229232 A.U. after 15 cycles NFock= 15 Conv=0.84D-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 0.000683547 0.000580949 -0.000318170 2 6 0.000182515 -0.000302741 0.000277275 3 1 0.000009648 0.000200274 0.000648476 4 1 -0.000579556 0.000434959 -0.000286419 5 6 -0.000795732 -0.000012288 -0.000190834 6 1 0.000177065 0.000050084 -0.000870479 7 6 -0.000582247 -0.000061819 -0.000059828 8 1 -0.000015243 -0.000674708 0.000052937 9 1 -0.000116592 0.000035065 0.000685489 10 6 0.000013276 0.000921624 -0.000184289 11 1 -0.000057032 0.000179590 -0.000853019 12 6 0.000143672 -0.000449915 -0.000084799 13 1 -0.000056254 -0.000578197 -0.000263649 14 1 0.000140361 -0.000233637 0.000681657 15 1 0.000574689 0.000142833 -0.000146819 16 8 -0.000825035 -0.000314248 0.000325792 17 8 0.002212196 -0.001145068 -0.001546850 18 1 -0.000543049 0.000936991 0.001762234 19 8 -0.001278333 -0.000084642 0.000980257 20 8 0.000712104 0.000374894 -0.000608963 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212196 RMS 0.000651969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001991499 RMS 0.000500039 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= -2.55D-04 DEPred=-3.08D-04 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 8.4331D-01 3.5220D-01 Trust test= 8.29D-01 RLast= 1.17D-01 DXMaxT set to 5.01D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00394 0.00435 0.00451 0.00539 Eigenvalues --- 0.00635 0.01117 0.03277 0.03916 0.04036 Eigenvalues --- 0.04791 0.04887 0.05026 0.05671 0.05677 Eigenvalues --- 0.05684 0.05785 0.07654 0.07838 0.08754 Eigenvalues --- 0.12526 0.15866 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16083 0.16776 0.17369 Eigenvalues --- 0.19311 0.19544 0.22162 0.24597 0.25854 Eigenvalues --- 0.29234 0.29886 0.29920 0.30551 0.33780 Eigenvalues --- 0.33952 0.34042 0.34080 0.34146 0.34197 Eigenvalues --- 0.34262 0.34317 0.34351 0.34803 0.36558 Eigenvalues --- 0.37757 0.40826 0.54126 0.59721 RFO step: Lambda=-1.13263677D-04 EMin= 2.52760079D-03 Quartic linear search produced a step of -0.13362. Iteration 1 RMS(Cart)= 0.03061276 RMS(Int)= 0.00083435 Iteration 2 RMS(Cart)= 0.00079034 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05387 0.00095 0.00038 0.00151 0.00189 2.05576 R2 2.05947 0.00065 0.00023 0.00115 0.00138 2.06085 R3 2.05504 0.00077 0.00023 0.00142 0.00165 2.05670 R4 2.86235 0.00096 -0.00030 0.00355 0.00325 2.86560 R5 2.06702 0.00087 0.00012 0.00197 0.00209 2.06911 R6 2.88166 -0.00010 -0.00014 0.00017 0.00002 2.88169 R7 2.69999 -0.00025 0.00047 -0.00155 -0.00108 2.69891 R8 2.05919 0.00064 0.00027 0.00102 0.00129 2.06048 R9 2.06290 0.00068 0.00019 0.00132 0.00150 2.06441 R10 2.86564 0.00042 -0.00036 0.00218 0.00181 2.86746 R11 2.05902 0.00087 0.00014 0.00188 0.00203 2.06105 R12 2.85751 0.00137 0.00001 0.00399 0.00400 2.86151 R13 2.76329 0.00023 0.00085 -0.00133 -0.00048 2.76281 R14 2.05679 0.00063 0.00029 0.00094 0.00123 2.05801 R15 2.05824 0.00072 0.00022 0.00133 0.00155 2.05979 R16 2.05454 0.00060 0.00023 0.00101 0.00124 2.05578 R17 2.69248 -0.00152 0.00198 -0.00795 -0.00598 2.68651 R18 1.81429 0.00199 0.00056 0.00201 0.00257 1.81686 R19 2.45341 0.00100 0.00146 -0.00192 -0.00045 2.45296 A1 1.88853 -0.00013 0.00014 -0.00079 -0.00065 1.88788 A2 1.88630 -0.00012 0.00061 -0.00267 -0.00206 1.88424 A3 1.93290 0.00007 -0.00036 0.00108 0.00072 1.93361 A4 1.90716 -0.00011 -0.00007 -0.00016 -0.00023 1.90693 A5 1.92475 0.00025 0.00010 0.00143 0.00153 1.92628 A6 1.92334 0.00003 -0.00040 0.00099 0.00059 1.92393 A7 1.92039 -0.00012 0.00050 -0.00163 -0.00113 1.91925 A8 2.00495 -0.00013 -0.00011 -0.00130 -0.00141 2.00354 A9 1.94902 0.00030 -0.00030 0.00191 0.00161 1.95063 A10 1.90417 0.00013 0.00055 -0.00109 -0.00054 1.90362 A11 1.87509 0.00016 0.00035 0.00232 0.00267 1.87776 A12 1.80319 -0.00034 -0.00103 0.00013 -0.00090 1.80229 A13 1.87420 0.00043 0.00061 0.00235 0.00296 1.87717 A14 1.92560 0.00017 -0.00004 -0.00152 -0.00156 1.92403 A15 2.01428 -0.00100 -0.00109 -0.00150 -0.00259 2.01169 A16 1.86621 -0.00021 0.00036 -0.00109 -0.00073 1.86548 A17 1.87336 0.00036 0.00015 0.00301 0.00315 1.87651 A18 1.90371 0.00031 0.00013 -0.00104 -0.00092 1.90279 A19 1.94465 0.00014 0.00056 -0.00060 -0.00004 1.94461 A20 1.97425 0.00016 0.00022 -0.00004 0.00018 1.97443 A21 1.86928 -0.00071 -0.00135 -0.00128 -0.00263 1.86665 A22 1.93175 -0.00016 0.00049 -0.00049 0.00000 1.93175 A23 1.84336 0.00008 0.00002 0.00029 0.00031 1.84367 A24 1.89397 0.00049 -0.00004 0.00221 0.00218 1.89615 A25 1.91497 0.00014 -0.00007 0.00100 0.00093 1.91590 A26 1.92953 0.00015 0.00020 0.00035 0.00055 1.93008 A27 1.92296 0.00003 -0.00035 0.00093 0.00057 1.92354 A28 1.89561 -0.00013 0.00011 -0.00084 -0.00073 1.89488 A29 1.89582 -0.00008 0.00009 -0.00068 -0.00059 1.89523 A30 1.90439 -0.00011 0.00002 -0.00081 -0.00079 1.90360 A31 1.89373 -0.00171 -0.00335 0.00213 -0.00122 1.89251 A32 1.77620 -0.00089 -0.00367 0.00395 0.00028 1.77648 A33 1.95641 -0.00024 -0.00210 0.00419 0.00210 1.95851 D1 -1.03205 0.00015 -0.00126 0.00581 0.00455 -1.02750 D2 1.12464 0.00014 -0.00021 0.00209 0.00188 1.12652 D3 -3.11268 -0.00016 -0.00184 0.00276 0.00092 -3.11176 D4 -3.12199 0.00011 -0.00127 0.00518 0.00391 -3.11808 D5 -0.96530 0.00010 -0.00022 0.00146 0.00125 -0.96405 D6 1.08057 -0.00020 -0.00184 0.00213 0.00028 1.08085 D7 1.05419 0.00006 -0.00099 0.00382 0.00282 1.05701 D8 -3.07230 0.00005 0.00006 0.00009 0.00016 -3.07215 D9 -1.02643 -0.00025 -0.00157 0.00076 -0.00081 -1.02724 D10 2.90381 0.00016 -0.00263 0.03764 0.03501 2.93882 D11 0.87594 0.00008 -0.00338 0.03842 0.03504 0.91098 D12 -1.29145 0.00029 -0.00269 0.04223 0.03954 -1.25191 D13 -1.21407 0.00002 -0.00161 0.03367 0.03206 -1.18202 D14 3.04124 -0.00006 -0.00236 0.03444 0.03208 3.07332 D15 0.87385 0.00015 -0.00167 0.03826 0.03659 0.91044 D16 0.77676 0.00009 -0.00149 0.03592 0.03443 0.81120 D17 -1.25111 0.00001 -0.00224 0.03670 0.03446 -1.21665 D18 2.86469 0.00022 -0.00155 0.04051 0.03896 2.90365 D19 1.19435 0.00008 0.00000 -0.00055 -0.00055 1.19380 D20 -0.91291 -0.00006 -0.00066 -0.00119 -0.00186 -0.91477 D21 -2.92464 -0.00011 -0.00095 -0.00098 -0.00193 -2.92658 D22 -0.67181 -0.00006 -0.00352 0.00538 0.00187 -0.66994 D23 -2.86128 -0.00007 -0.00479 0.00655 0.00176 -2.85952 D24 1.33602 -0.00031 -0.00398 0.00468 0.00070 1.33672 D25 1.41659 0.00011 -0.00332 0.00961 0.00629 1.42288 D26 -0.77288 0.00010 -0.00460 0.01078 0.00618 -0.76670 D27 -2.85877 -0.00014 -0.00379 0.00891 0.00512 -2.85364 D28 -2.85059 0.00021 -0.00275 0.00940 0.00664 -2.84395 D29 1.24312 0.00019 -0.00403 0.01057 0.00653 1.24966 D30 -0.84276 -0.00004 -0.00322 0.00869 0.00547 -0.83729 D31 1.14710 0.00023 0.00104 0.00198 0.00301 1.15012 D32 -0.94321 0.00021 0.00082 0.00216 0.00297 -0.94024 D33 -3.04961 0.00023 0.00089 0.00234 0.00323 -3.04638 D34 -1.04929 0.00006 -0.00027 0.00320 0.00293 -1.04636 D35 -3.13960 0.00004 -0.00049 0.00338 0.00289 -3.13671 D36 1.03719 0.00006 -0.00042 0.00356 0.00314 1.04033 D37 -3.06444 -0.00023 -0.00054 0.00184 0.00130 -3.06315 D38 1.12843 -0.00025 -0.00076 0.00202 0.00126 1.12969 D39 -0.97797 -0.00023 -0.00069 0.00220 0.00151 -0.97646 D40 -2.84469 0.00010 0.00060 0.00271 0.00331 -2.84138 D41 -0.77010 -0.00006 0.00060 0.00154 0.00214 -0.76797 D42 1.30174 0.00005 0.00116 0.00224 0.00340 1.30513 D43 -1.95777 0.00048 -0.00161 0.07808 0.07648 -1.88129 Item Value Threshold Converged? Maximum Force 0.001991 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.130622 0.001800 NO RMS Displacement 0.030606 0.001200 NO Predicted change in Energy=-6.517127D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.328354 2.005444 -0.089371 2 6 0 -1.191208 1.459601 0.286106 3 1 0 -1.173790 1.503849 1.375624 4 1 0 -2.087798 1.956883 -0.079081 5 6 0 -1.162533 0.018218 -0.184101 6 1 0 -1.156030 -0.017991 -1.278409 7 6 0 0.005276 -0.805106 0.348580 8 1 0 -0.197090 -1.851158 0.116841 9 1 0 0.058322 -0.725731 1.436837 10 6 0 1.361335 -0.461221 -0.239064 11 1 0 1.288366 -0.235085 -1.303526 12 6 0 2.405720 -1.528898 0.010469 13 1 0 2.136619 -2.439354 -0.523098 14 1 0 2.473871 -1.757192 1.074105 15 1 0 3.378032 -1.193688 -0.344087 16 8 0 -2.307324 -0.708128 0.264933 17 8 0 -3.453059 -0.201830 -0.407382 18 1 0 -3.898452 0.277255 0.297222 19 8 0 1.799826 0.779414 0.398144 20 8 0 2.755783 1.358779 -0.261717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087862 0.000000 3 H 1.764247 1.090555 0.000000 4 H 1.760143 1.088358 1.776743 0.000000 5 C 2.157289 1.516411 2.154059 2.150713 0.000000 6 H 2.488604 2.152260 3.059445 2.491325 1.094926 7 C 2.863966 2.562104 2.788600 3.491766 1.524922 8 H 3.864341 3.460932 3.714101 4.256094 2.125373 9 H 3.152483 2.767885 2.548112 3.755031 2.161340 10 C 2.993642 3.237412 3.591041 4.215369 2.569590 11 H 3.017934 3.398114 4.032859 4.207430 2.706322 12 C 4.469530 4.684548 4.886112 5.687740 3.894079 13 H 5.101024 5.189518 5.487513 6.113080 4.127830 14 H 4.833588 4.939788 4.902115 5.994415 4.237758 15 H 4.902716 5.321188 5.563560 6.314398 4.702238 16 O 3.377177 2.438281 2.722384 2.696075 1.428200 17 O 3.838876 2.890890 3.359094 2.575220 2.311879 18 H 3.985183 2.954189 3.176675 2.498244 2.789987 19 O 2.503991 3.069445 3.212890 4.089963 3.113519 20 O 3.155912 3.986102 4.259515 4.883785 4.142019 6 7 8 9 10 6 H 0.000000 7 C 2.148319 0.000000 8 H 2.495354 1.090358 0.000000 9 H 3.057468 1.092437 1.753343 0.000000 10 C 2.759315 1.517393 2.118321 2.139265 0.000000 11 H 2.454146 2.168110 2.614520 3.043572 1.090660 12 C 4.078003 2.529887 2.624841 2.861797 1.514246 13 H 4.156325 2.823688 2.490320 3.331241 2.143537 14 H 4.662116 2.743504 2.838876 2.651483 2.154459 15 H 4.776290 3.465006 3.664181 3.796202 2.148163 16 O 2.045402 2.316143 2.404482 2.640066 3.711338 17 O 2.463499 3.591030 3.687333 4.000677 4.824314 18 H 3.176580 4.051325 4.273495 4.238015 5.338381 19 O 3.490526 2.394487 3.314621 2.525308 1.462014 20 O 4.269829 3.552485 4.377952 3.808748 2.292901 11 12 13 14 15 11 H 0.000000 12 C 2.156157 0.000000 13 H 2.487449 1.089054 0.000000 14 H 3.061921 1.089994 1.769221 0.000000 15 H 2.491214 1.087872 1.767720 1.773785 0.000000 16 O 3.951306 4.790740 4.833918 4.961362 5.738462 17 O 4.825484 6.021711 6.021994 6.304162 6.903013 18 H 5.452336 6.564069 6.668956 6.734169 7.451320 19 O 2.046089 2.417789 3.364905 2.710282 2.633396 20 O 2.403972 2.921524 3.857136 3.401936 2.628510 16 17 18 19 20 16 O 0.000000 17 O 1.421638 0.000000 18 H 1.871821 0.961439 0.000000 19 O 4.370264 5.404120 5.721252 0.000000 20 O 5.494043 6.403626 6.764684 1.298050 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.302178 2.014190 -0.140812 2 6 0 -1.168159 1.481011 0.245504 3 1 0 -1.145368 1.539088 1.334273 4 1 0 -2.061920 1.981620 -0.122063 5 6 0 -1.154537 0.033508 -0.206219 6 1 0 -1.153358 -0.016808 -1.299987 7 6 0 0.008276 -0.793396 0.331819 8 1 0 -0.204503 -1.840472 0.114479 9 1 0 0.067002 -0.700533 1.418717 10 6 0 1.364660 -0.469318 -0.266240 11 1 0 1.288856 -0.256223 -1.333191 12 6 0 2.400574 -1.543069 -0.007627 13 1 0 2.120899 -2.457841 -0.528216 14 1 0 2.471538 -1.758290 1.058549 15 1 0 3.374218 -1.221215 -0.370798 16 8 0 -2.303721 -0.676667 0.257229 17 8 0 -3.447937 -0.168741 -0.416443 18 1 0 -3.885800 0.323347 0.283907 19 8 0 1.817147 0.775396 0.352974 20 8 0 2.775227 1.337602 -0.318546 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2560145 0.7874094 0.6672840 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 490.1329134473 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 490.1210817391 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.61D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r036.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000775 -0.000297 -0.000049 Ang= -0.10 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) = -497.864296163 A.U. after 15 cycles NFock= 15 Conv=0.53D-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 0.000007083 0.000151605 -0.000131142 2 6 0.000004875 -0.000318111 0.000200712 3 1 0.000063812 0.000099948 0.000145354 4 1 -0.000166068 0.000221119 -0.000186199 5 6 0.000286939 -0.000001008 -0.000223027 6 1 -0.000067120 0.000003327 -0.000135642 7 6 -0.000055958 -0.000023322 0.000146711 8 1 0.000050112 -0.000139469 0.000024080 9 1 -0.000098557 0.000033675 0.000209784 10 6 0.000080438 0.000061400 -0.000535298 11 1 0.000069848 0.000032193 -0.000211772 12 6 -0.000057705 0.000063629 0.000015095 13 1 -0.000090441 -0.000117361 -0.000117527 14 1 0.000010257 -0.000034196 0.000170610 15 1 0.000156875 0.000117722 -0.000055515 16 8 0.000328639 -0.000039143 0.000261526 17 8 0.000117992 -0.000299057 -0.000690217 18 1 -0.000504689 0.000344207 0.000579847 19 8 -0.000976772 -0.000424412 0.001358417 20 8 0.000840439 0.000267253 -0.000825798 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358417 RMS 0.000340461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001158178 RMS 0.000207500 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= -6.69D-05 DEPred=-6.52D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 8.4331D-01 3.9911D-01 Trust test= 1.03D+00 RLast= 1.33D-01 DXMaxT set to 5.01D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00170 0.00378 0.00435 0.00451 0.00634 Eigenvalues --- 0.00757 0.01124 0.03339 0.03983 0.04044 Eigenvalues --- 0.04779 0.04901 0.05040 0.05646 0.05657 Eigenvalues --- 0.05678 0.05778 0.07719 0.07819 0.08730 Eigenvalues --- 0.12508 0.15679 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16071 0.16077 0.16756 0.17302 Eigenvalues --- 0.19316 0.19704 0.22244 0.25499 0.26651 Eigenvalues --- 0.29253 0.29858 0.30128 0.31515 0.33791 Eigenvalues --- 0.33931 0.34040 0.34088 0.34148 0.34189 Eigenvalues --- 0.34234 0.34301 0.34351 0.34585 0.35644 Eigenvalues --- 0.38440 0.40985 0.52455 0.60065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.70123841D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05045 -0.05045 Iteration 1 RMS(Cart)= 0.03225067 RMS(Int)= 0.00031533 Iteration 2 RMS(Cart)= 0.00047607 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05576 0.00013 0.00010 0.00072 0.00081 2.05658 R2 2.06085 0.00015 0.00007 0.00066 0.00073 2.06158 R3 2.05670 0.00030 0.00008 0.00120 0.00128 2.05798 R4 2.86560 0.00016 0.00016 0.00140 0.00157 2.86717 R5 2.06911 0.00014 0.00011 0.00093 0.00103 2.07014 R6 2.88169 0.00010 0.00000 -0.00002 -0.00002 2.88166 R7 2.69891 0.00009 -0.00005 -0.00071 -0.00077 2.69814 R8 2.06048 0.00012 0.00007 0.00052 0.00059 2.06106 R9 2.06441 0.00021 0.00008 0.00091 0.00098 2.06539 R10 2.86746 0.00010 0.00009 0.00068 0.00077 2.86823 R11 2.06105 0.00021 0.00010 0.00112 0.00122 2.06227 R12 2.86151 -0.00001 0.00020 0.00099 0.00119 2.86270 R13 2.76281 0.00006 -0.00002 -0.00075 -0.00077 2.76203 R14 2.05801 0.00018 0.00006 0.00066 0.00072 2.05874 R15 2.05979 0.00017 0.00008 0.00080 0.00087 2.06066 R16 2.05578 0.00019 0.00006 0.00074 0.00080 2.05659 R17 2.68651 0.00038 -0.00030 -0.00249 -0.00279 2.68372 R18 1.81686 0.00083 0.00013 0.00194 0.00207 1.81892 R19 2.45296 0.00116 -0.00002 0.00070 0.00067 2.45363 A1 1.88788 -0.00006 -0.00003 -0.00031 -0.00034 1.88754 A2 1.88424 -0.00013 -0.00010 -0.00266 -0.00276 1.88148 A3 1.93361 0.00003 0.00004 0.00014 0.00017 1.93379 A4 1.90693 -0.00002 -0.00001 0.00051 0.00050 1.90743 A5 1.92628 0.00015 0.00008 0.00185 0.00193 1.92822 A6 1.92393 0.00003 0.00003 0.00036 0.00039 1.92431 A7 1.91925 -0.00014 -0.00006 -0.00081 -0.00086 1.91839 A8 2.00354 0.00029 -0.00007 0.00081 0.00074 2.00428 A9 1.95063 0.00004 0.00008 0.00045 0.00053 1.95116 A10 1.90362 0.00001 -0.00003 0.00039 0.00037 1.90399 A11 1.87776 0.00008 0.00013 0.00119 0.00132 1.87909 A12 1.80229 -0.00030 -0.00005 -0.00201 -0.00206 1.80024 A13 1.87717 -0.00003 0.00015 0.00034 0.00049 1.87766 A14 1.92403 0.00001 -0.00008 -0.00022 -0.00030 1.92373 A15 2.01169 0.00001 -0.00013 -0.00056 -0.00069 2.01100 A16 1.86548 -0.00001 -0.00004 -0.00059 -0.00063 1.86485 A17 1.87651 0.00001 0.00016 0.00094 0.00110 1.87761 A18 1.90279 0.00002 -0.00005 0.00011 0.00007 1.90286 A19 1.94461 0.00009 0.00000 0.00148 0.00148 1.94609 A20 1.97443 0.00007 0.00001 -0.00041 -0.00040 1.97403 A21 1.86665 -0.00012 -0.00013 -0.00188 -0.00201 1.86464 A22 1.93175 -0.00009 0.00000 -0.00054 -0.00054 1.93121 A23 1.84367 0.00013 0.00002 0.00210 0.00212 1.84578 A24 1.89615 -0.00008 0.00011 -0.00069 -0.00058 1.89557 A25 1.91590 -0.00008 0.00005 -0.00019 -0.00015 1.91576 A26 1.93008 0.00002 0.00003 0.00023 0.00025 1.93034 A27 1.92354 -0.00007 0.00003 -0.00019 -0.00016 1.92337 A28 1.89488 0.00004 -0.00004 0.00007 0.00004 1.89492 A29 1.89523 0.00007 -0.00003 0.00018 0.00015 1.89538 A30 1.90360 0.00002 -0.00004 -0.00009 -0.00013 1.90347 A31 1.89251 0.00036 -0.00006 0.00204 0.00198 1.89448 A32 1.77648 0.00016 0.00001 0.00230 0.00231 1.77879 A33 1.95851 -0.00085 0.00011 -0.00226 -0.00216 1.95635 D1 -1.02750 0.00004 0.00023 0.00627 0.00650 -1.02101 D2 1.12652 0.00017 0.00009 0.00675 0.00685 1.13337 D3 -3.11176 0.00000 0.00005 0.00502 0.00507 -3.10669 D4 -3.11808 0.00001 0.00020 0.00536 0.00555 -3.11253 D5 -0.96405 0.00013 0.00006 0.00584 0.00590 -0.95815 D6 1.08085 -0.00004 0.00001 0.00411 0.00413 1.08498 D7 1.05701 -0.00008 0.00014 0.00328 0.00342 1.06043 D8 -3.07215 0.00004 0.00001 0.00377 0.00377 -3.06837 D9 -1.02724 -0.00013 -0.00004 0.00204 0.00200 -1.02525 D10 2.93882 0.00003 0.00177 0.03272 0.03449 2.97331 D11 0.91098 0.00006 0.00177 0.03335 0.03512 0.94609 D12 -1.25191 0.00003 0.00199 0.03381 0.03580 -1.21610 D13 -1.18202 0.00007 0.00162 0.03256 0.03418 -1.14784 D14 3.07332 0.00010 0.00162 0.03319 0.03481 3.10813 D15 0.91044 0.00006 0.00185 0.03365 0.03549 0.94594 D16 0.81120 0.00003 0.00174 0.03310 0.03483 0.84603 D17 -1.21665 0.00006 0.00174 0.03373 0.03546 -1.18119 D18 2.90365 0.00002 0.00197 0.03418 0.03615 2.93980 D19 1.19380 -0.00006 -0.00003 0.00220 0.00217 1.19597 D20 -0.91477 0.00003 -0.00009 0.00214 0.00205 -0.91272 D21 -2.92658 0.00012 -0.00010 0.00214 0.00204 -2.92453 D22 -0.66994 0.00007 0.00009 0.02509 0.02519 -0.64475 D23 -2.85952 0.00006 0.00009 0.02494 0.02503 -2.83448 D24 1.33672 0.00020 0.00004 0.02729 0.02732 1.36404 D25 1.42288 0.00004 0.00032 0.02585 0.02617 1.44905 D26 -0.76670 0.00004 0.00031 0.02571 0.02602 -0.74068 D27 -2.85364 0.00017 0.00026 0.02805 0.02831 -2.82534 D28 -2.84395 0.00004 0.00034 0.02571 0.02605 -2.81790 D29 1.24966 0.00003 0.00033 0.02557 0.02590 1.27555 D30 -0.83729 0.00017 0.00028 0.02791 0.02818 -0.80911 D31 1.15012 0.00010 0.00015 0.00405 0.00420 1.15432 D32 -0.94024 0.00009 0.00015 0.00394 0.00409 -0.93614 D33 -3.04638 0.00009 0.00016 0.00404 0.00420 -3.04218 D34 -1.04636 0.00000 0.00015 0.00283 0.00297 -1.04339 D35 -3.13671 -0.00001 0.00015 0.00272 0.00286 -3.13385 D36 1.04033 -0.00001 0.00016 0.00281 0.00297 1.04330 D37 -3.06315 -0.00006 0.00007 0.00099 0.00106 -3.06209 D38 1.12969 -0.00007 0.00006 0.00088 0.00095 1.13063 D39 -0.97646 -0.00007 0.00008 0.00098 0.00105 -0.97540 D40 -2.84138 -0.00004 0.00017 0.00013 0.00030 -2.84108 D41 -0.76797 0.00007 0.00011 0.00197 0.00208 -0.76589 D42 1.30513 -0.00001 0.00017 0.00213 0.00230 1.30744 D43 -1.88129 -0.00020 0.00386 -0.00572 -0.00187 -1.88316 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.130212 0.001800 NO RMS Displacement 0.032280 0.001200 NO Predicted change in Energy=-2.513625D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.325951 1.996076 -0.152005 2 6 0 -1.183359 1.460958 0.251581 3 1 0 -1.147009 1.532227 1.339583 4 1 0 -2.084241 1.953650 -0.111283 5 6 0 -1.166552 0.008308 -0.186077 6 1 0 -1.173387 -0.051983 -1.279867 7 6 0 0.003358 -0.809021 0.351174 8 1 0 -0.189753 -1.855951 0.114098 9 1 0 0.047929 -0.733936 1.440638 10 6 0 1.361055 -0.451331 -0.225402 11 1 0 1.291256 -0.195352 -1.283964 12 6 0 2.403377 -1.528026 -0.003722 13 1 0 2.135176 -2.421768 -0.566010 14 1 0 2.466912 -1.788722 1.053205 15 1 0 3.377967 -1.183353 -0.343969 16 8 0 -2.307459 -0.703228 0.294176 17 8 0 -3.460296 -0.212280 -0.374252 18 1 0 -3.898563 0.284373 0.324124 19 8 0 1.799676 0.768501 0.449808 20 8 0 2.757375 1.364919 -0.192811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088293 0.000000 3 H 1.764689 1.090939 0.000000 4 H 1.759273 1.089038 1.777924 0.000000 5 C 2.158470 1.517241 2.156466 2.152232 0.000000 6 H 2.486919 2.152772 3.061361 2.493553 1.095472 7 C 2.868834 2.563401 2.789577 3.493463 1.524911 8 H 3.863609 3.465262 3.727988 4.260626 2.125959 9 H 3.182651 2.783431 2.563900 3.765332 2.161502 10 C 2.973412 3.218448 3.560065 4.203215 2.569360 11 H 2.949415 3.350371 3.976514 4.169817 2.699566 12 C 4.459878 4.675883 4.875946 5.680875 3.890754 13 H 5.074041 5.172687 5.480702 6.095452 4.117162 14 H 4.855647 4.952524 4.916415 6.006194 4.238772 15 H 4.885144 5.305917 5.539325 6.303225 4.700813 16 O 3.378121 2.439082 2.727046 2.696892 1.427795 17 O 3.840618 2.894103 3.366278 2.579522 2.311997 18 H 3.990011 2.960059 3.187373 2.503564 2.792920 19 O 2.527332 3.068760 3.171423 4.099294 3.127419 20 O 3.147526 3.966874 4.197670 4.877959 4.151823 6 7 8 9 10 6 H 0.000000 7 C 2.148983 0.000000 8 H 2.482936 1.090668 0.000000 9 H 3.059055 1.092958 1.753601 0.000000 10 C 2.773945 1.517802 2.119722 2.140059 0.000000 11 H 2.468814 2.170012 2.627842 3.042925 1.091307 12 C 4.074370 2.530417 2.616437 2.874872 1.514875 13 H 4.131835 2.826097 2.487568 3.351419 2.144271 14 H 4.659535 2.742583 2.818565 2.667237 2.155544 15 H 4.782335 3.465738 3.659350 3.804727 2.148918 16 O 2.046424 2.313939 2.417824 2.619766 3.713679 17 O 2.464911 3.588765 3.692775 3.984167 4.829567 18 H 3.180017 4.052311 4.287233 4.225915 5.339178 19 O 3.536110 2.392711 3.310328 2.511509 1.461604 20 O 4.317429 3.550570 4.376500 3.796635 2.291186 11 12 13 14 15 11 H 0.000000 12 C 2.156815 0.000000 13 H 2.486883 1.089438 0.000000 14 H 3.063226 1.090456 1.769930 0.000000 15 H 2.492810 1.088298 1.768475 1.774426 0.000000 16 O 3.962224 4.791765 4.840486 4.954699 5.741239 17 O 4.837883 6.020892 6.018963 6.297189 6.906934 18 H 5.454385 6.565571 6.672447 6.734133 7.453084 19 O 2.047796 2.417473 3.364856 2.710845 2.632645 20 O 2.403032 2.920650 3.855568 3.403289 2.627104 16 17 18 19 20 16 O 0.000000 17 O 1.420161 0.000000 18 H 1.872929 0.962534 0.000000 19 O 4.365635 5.413714 5.720149 0.000000 20 O 5.492443 6.417157 6.762862 1.298407 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.295731 2.003922 -0.232355 2 6 0 -1.155970 1.486786 0.188289 3 1 0 -1.110569 1.579566 1.274326 4 1 0 -2.054025 1.982219 -0.177835 5 6 0 -1.158701 0.025507 -0.219973 6 1 0 -1.174511 -0.056749 -1.312238 7 6 0 0.006058 -0.794004 0.325090 8 1 0 -0.200521 -1.843250 0.110693 9 1 0 0.059733 -0.697471 1.412452 10 6 0 1.363247 -0.463397 -0.268594 11 1 0 1.288277 -0.228045 -1.331580 12 6 0 2.395139 -1.547124 -0.032836 13 1 0 2.112719 -2.448933 -0.574919 14 1 0 2.463781 -1.787154 1.028657 15 1 0 3.370905 -1.220431 -0.387160 16 8 0 -2.303801 -0.663247 0.282979 17 8 0 -3.456126 -0.172868 -0.386747 18 1 0 -3.883509 0.342695 0.304636 19 8 0 1.820569 0.764764 0.378526 20 8 0 2.779959 1.337229 -0.283074 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2691900 0.7871372 0.6666968 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 490.1582405664 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 490.1463862904 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.61D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r036.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000667 -0.000300 0.000909 Ang= 0.13 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) = -497.864334870 A.U. after 14 cycles NFock= 14 Conv=0.89D-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 0.000003439 -0.000016997 -0.000049981 2 6 -0.000032481 -0.000227222 0.000106407 3 1 0.000037225 -0.000002830 -0.000181631 4 1 0.000086511 -0.000124449 -0.000015397 5 6 0.000209311 0.000341049 -0.000057674 6 1 -0.000058367 -0.000029254 0.000216564 7 6 -0.000001587 -0.000372537 -0.000088197 8 1 -0.000044130 0.000103040 0.000137250 9 1 -0.000053356 0.000127137 -0.000167479 10 6 -0.000076938 -0.000400958 -0.000260819 11 1 0.000094617 0.000104793 0.000251872 12 6 -0.000002271 0.000095643 -0.000029823 13 1 -0.000026993 0.000087552 0.000013038 14 1 -0.000053249 0.000057137 -0.000118841 15 1 -0.000084835 0.000016330 0.000016385 16 8 0.000758623 -0.000327936 0.000719741 17 8 -0.001021812 0.000580257 -0.000574755 18 1 0.000172963 -0.000227255 -0.000089995 19 8 -0.000610790 -0.000237249 0.000669072 20 8 0.000704120 0.000453748 -0.000495735 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021812 RMS 0.000309704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001124165 RMS 0.000186666 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= -3.87D-05 DEPred=-2.51D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 8.4331D-01 4.0075D-01 Trust test= 1.54D+00 RLast= 1.34D-01 DXMaxT set to 5.01D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00058 0.00373 0.00435 0.00451 0.00634 Eigenvalues --- 0.00722 0.01120 0.03392 0.03988 0.04032 Eigenvalues --- 0.04810 0.04913 0.05273 0.05640 0.05661 Eigenvalues --- 0.05680 0.05780 0.07703 0.07823 0.08733 Eigenvalues --- 0.12527 0.15951 0.15994 0.16000 0.16000 Eigenvalues --- 0.16027 0.16082 0.16405 0.16829 0.17258 Eigenvalues --- 0.19240 0.19940 0.22183 0.25672 0.28169 Eigenvalues --- 0.29491 0.29923 0.30947 0.31929 0.33791 Eigenvalues --- 0.33965 0.34048 0.34082 0.34147 0.34202 Eigenvalues --- 0.34272 0.34350 0.34474 0.35178 0.37538 Eigenvalues --- 0.41273 0.44046 0.58015 0.64421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.02205695D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.98819 -0.80044 -0.18776 Iteration 1 RMS(Cart)= 0.08244386 RMS(Int)= 0.00204497 Iteration 2 RMS(Cart)= 0.00304937 RMS(Int)= 0.00000520 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000495 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05658 0.00001 0.00116 0.00054 0.00170 2.05828 R2 2.06158 -0.00018 0.00098 -0.00056 0.00041 2.06199 R3 2.05798 -0.00012 0.00158 -0.00008 0.00150 2.05948 R4 2.86717 -0.00040 0.00216 -0.00092 0.00124 2.86841 R5 2.07014 -0.00021 0.00141 -0.00036 0.00105 2.07119 R6 2.88166 -0.00016 -0.00002 -0.00112 -0.00114 2.88052 R7 2.69814 0.00008 -0.00096 -0.00066 -0.00162 2.69652 R8 2.06106 -0.00012 0.00082 -0.00033 0.00049 2.06156 R9 2.06539 -0.00016 0.00125 -0.00034 0.00091 2.06630 R10 2.86823 -0.00003 0.00111 0.00062 0.00172 2.86995 R11 2.06227 -0.00023 0.00159 -0.00041 0.00118 2.06345 R12 2.86270 -0.00031 0.00193 -0.00041 0.00151 2.86421 R13 2.76203 0.00029 -0.00086 0.00041 -0.00045 2.76158 R14 2.05874 -0.00007 0.00095 -0.00010 0.00085 2.05959 R15 2.06066 -0.00013 0.00115 -0.00022 0.00094 2.06160 R16 2.05659 -0.00008 0.00103 -0.00006 0.00097 2.05755 R17 2.68372 0.00112 -0.00388 0.00106 -0.00282 2.68090 R18 1.81892 -0.00026 0.00253 -0.00018 0.00235 1.82127 R19 2.45363 0.00097 0.00058 0.00150 0.00208 2.45572 A1 1.88754 0.00001 -0.00046 0.00000 -0.00046 1.88707 A2 1.88148 0.00005 -0.00311 -0.00150 -0.00462 1.87687 A3 1.93379 -0.00005 0.00031 -0.00022 0.00008 1.93387 A4 1.90743 0.00006 0.00045 0.00105 0.00149 1.90892 A5 1.92822 0.00005 0.00219 0.00161 0.00380 1.93201 A6 1.92431 -0.00012 0.00049 -0.00097 -0.00048 1.92383 A7 1.91839 -0.00001 -0.00107 -0.00171 -0.00278 1.91561 A8 2.00428 -0.00004 0.00047 -0.00037 0.00010 2.00438 A9 1.95116 0.00002 0.00083 0.00156 0.00238 1.95354 A10 1.90399 0.00001 0.00026 -0.00080 -0.00054 1.90345 A11 1.87909 -0.00004 0.00181 0.00011 0.00192 1.88101 A12 1.80024 0.00007 -0.00220 0.00141 -0.00079 1.79944 A13 1.87766 0.00002 0.00104 0.00214 0.00319 1.88085 A14 1.92373 0.00006 -0.00059 -0.00247 -0.00309 1.92065 A15 2.01100 -0.00027 -0.00117 -0.00293 -0.00412 2.00688 A16 1.86485 -0.00004 -0.00076 0.00013 -0.00062 1.86423 A17 1.87761 0.00023 0.00168 0.00611 0.00779 1.88540 A18 1.90286 0.00002 -0.00011 -0.00245 -0.00258 1.90028 A19 1.94609 0.00004 0.00145 0.00131 0.00277 1.94886 A20 1.97403 0.00011 -0.00036 0.00116 0.00079 1.97482 A21 1.86464 -0.00008 -0.00248 -0.00150 -0.00398 1.86066 A22 1.93121 -0.00006 -0.00053 -0.00045 -0.00098 1.93024 A23 1.84578 -0.00001 0.00215 -0.00103 0.00112 1.84691 A24 1.89557 -0.00001 -0.00016 0.00029 0.00012 1.89569 A25 1.91576 -0.00006 0.00003 -0.00041 -0.00038 1.91538 A26 1.93034 -0.00005 0.00035 -0.00050 -0.00015 1.93019 A27 1.92337 -0.00004 -0.00005 0.00001 -0.00004 1.92333 A28 1.89492 0.00005 -0.00010 0.00021 0.00011 1.89503 A29 1.89538 0.00005 0.00004 0.00036 0.00040 1.89578 A30 1.90347 0.00005 -0.00028 0.00035 0.00007 1.90354 A31 1.89448 -0.00013 0.00172 0.00090 0.00262 1.89711 A32 1.77879 -0.00023 0.00234 0.00015 0.00248 1.78127 A33 1.95635 -0.00001 -0.00174 0.00150 -0.00024 1.95612 D1 -1.02101 0.00003 0.00727 0.00895 0.01623 -1.00478 D2 1.13337 0.00000 0.00712 0.00626 0.01338 1.14675 D3 -3.10669 0.00007 0.00518 0.00896 0.01414 -3.09255 D4 -3.11253 0.00001 0.00622 0.00805 0.01427 -3.09825 D5 -0.95815 -0.00002 0.00607 0.00535 0.01142 -0.94672 D6 1.08498 0.00005 0.00413 0.00805 0.01219 1.09717 D7 1.06043 -0.00002 0.00391 0.00632 0.01023 1.07066 D8 -3.06837 -0.00005 0.00376 0.00363 0.00738 -3.06099 D9 -1.02525 0.00003 0.00182 0.00632 0.00814 -1.01710 D10 2.97331 0.00003 0.04065 0.05280 0.09345 3.06676 D11 0.94609 0.00003 0.04128 0.05275 0.09404 1.04013 D12 -1.21610 0.00017 0.04280 0.06028 0.10308 -1.11303 D13 -1.14784 0.00000 0.03979 0.04964 0.08943 -1.05841 D14 3.10813 0.00000 0.04042 0.04959 0.09002 -3.08504 D15 0.94594 0.00013 0.04194 0.05711 0.09905 1.04499 D16 0.84603 -0.00001 0.04089 0.05011 0.09100 0.93703 D17 -1.18119 -0.00001 0.04152 0.05006 0.09159 -1.08960 D18 2.93980 0.00012 0.04304 0.05759 0.10062 3.04042 D19 1.19597 0.00002 0.00204 0.00393 0.00597 1.20195 D20 -0.91272 0.00004 0.00167 0.00503 0.00670 -0.90602 D21 -2.92453 0.00002 0.00166 0.00524 0.00689 -2.91764 D22 -0.64475 0.00004 0.02524 0.03011 0.05535 -0.58940 D23 -2.83448 0.00000 0.02507 0.02874 0.05381 -2.78067 D24 1.36404 0.00000 0.02713 0.02869 0.05582 1.41987 D25 1.44905 0.00006 0.02704 0.03540 0.06245 1.51150 D26 -0.74068 0.00002 0.02687 0.03403 0.06091 -0.67977 D27 -2.82534 0.00002 0.02893 0.03399 0.06292 -2.76242 D28 -2.81790 0.00015 0.02699 0.03755 0.06454 -2.75337 D29 1.27555 0.00011 0.02682 0.03618 0.06300 1.33855 D30 -0.80911 0.00011 0.02888 0.03614 0.06501 -0.74410 D31 1.15432 0.00005 0.00472 0.00415 0.00887 1.16319 D32 -0.93614 0.00005 0.00460 0.00446 0.00906 -0.92708 D33 -3.04218 0.00005 0.00476 0.00434 0.00910 -3.03308 D34 -1.04339 -0.00004 0.00349 0.00185 0.00534 -1.03804 D35 -3.13385 -0.00004 0.00337 0.00216 0.00554 -3.12831 D36 1.04330 -0.00004 0.00353 0.00204 0.00557 1.04887 D37 -3.06209 0.00001 0.00129 0.00317 0.00446 -3.05763 D38 1.13063 0.00001 0.00117 0.00349 0.00466 1.13529 D39 -0.97540 0.00001 0.00132 0.00337 0.00469 -0.97071 D40 -2.84108 0.00004 0.00091 0.00502 0.00593 -2.83515 D41 -0.76589 0.00004 0.00246 0.00528 0.00774 -0.75815 D42 1.30744 -0.00004 0.00291 0.00435 0.00726 1.31469 D43 -1.88316 -0.00013 0.01252 -0.01157 0.00094 -1.88222 Item Value Threshold Converged? Maximum Force 0.001124 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.326510 0.001800 NO RMS Displacement 0.082852 0.001200 NO Predicted change in Energy=-4.299035D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.310195 1.951778 -0.311015 2 6 0 -1.154935 1.454260 0.163569 3 1 0 -1.067726 1.592327 1.242438 4 1 0 -2.063716 1.940337 -0.190806 5 6 0 -1.178083 -0.022138 -0.188172 6 1 0 -1.221298 -0.143033 -1.276655 7 6 0 -0.004625 -0.828588 0.356025 8 1 0 -0.175250 -1.876165 0.103849 9 1 0 0.019215 -0.765830 1.447403 10 6 0 1.355625 -0.429562 -0.188944 11 1 0 1.292471 -0.098905 -1.227689 12 6 0 2.400327 -1.517298 -0.038275 13 1 0 2.140804 -2.367006 -0.669541 14 1 0 2.453949 -1.857037 0.997040 15 1 0 3.377459 -1.144656 -0.341358 16 8 0 -2.312197 -0.685010 0.369081 17 8 0 -3.479399 -0.221956 -0.291104 18 1 0 -3.890996 0.324871 0.387448 19 8 0 1.785480 0.739218 0.575761 20 8 0 2.740600 1.388452 -0.020030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089192 0.000000 3 H 1.765297 1.091158 0.000000 4 H 1.757673 1.089832 1.779690 0.000000 5 C 2.159783 1.517896 2.159935 2.153058 0.000000 6 H 2.480080 2.151742 3.062823 2.495829 1.096028 7 C 2.875543 2.563522 2.788680 3.493683 1.524308 8 H 3.852722 3.472043 3.758102 4.268350 2.127996 9 H 3.253603 2.820577 2.604679 3.787567 2.159098 10 C 2.908717 3.158475 3.465474 4.160326 2.566256 11 H 2.759371 3.215232 3.812128 4.061726 2.681440 12 C 4.410874 4.637973 4.830878 5.648556 3.881107 13 H 4.978738 5.114494 5.443036 6.038243 4.092082 14 H 4.884524 4.968240 4.935638 6.019993 4.238306 15 H 4.815352 5.248992 5.455195 6.256695 4.694302 16 O 3.379821 2.440894 2.738197 2.695860 1.426936 17 O 3.843093 2.901648 3.385194 2.586451 2.312267 18 H 3.994598 2.968446 3.210655 2.506603 2.794934 19 O 2.578474 3.054051 3.051726 4.104463 3.153722 20 O 3.115984 3.900414 4.017304 4.838924 4.168226 6 7 8 9 10 6 H 0.000000 7 C 2.148469 0.000000 8 H 2.450256 1.090928 0.000000 9 H 3.057325 1.093441 1.753795 0.000000 10 C 2.811716 1.518713 2.126492 2.139321 0.000000 11 H 2.514633 2.173256 2.661926 3.036788 1.091931 12 C 4.066738 2.532506 2.604340 2.905450 1.515676 13 H 4.076564 2.832204 2.490616 3.397993 2.145034 14 H 4.649187 2.741021 2.776841 2.705826 2.156515 15 H 4.798604 3.467670 3.654458 3.823739 2.149978 16 O 2.047497 2.312072 2.460841 2.569979 3.718812 17 O 2.465068 3.586200 3.716153 3.944427 4.840557 18 H 3.180482 4.054052 4.328020 4.195579 5.331832 19 O 3.640127 2.389722 3.302634 2.478834 1.461367 20 O 4.429581 3.548653 4.378956 3.768318 2.291694 11 12 13 14 15 11 H 0.000000 12 C 2.157288 0.000000 13 H 2.485051 1.089886 0.000000 14 H 3.064225 1.090951 1.770768 0.000000 15 H 2.495266 1.088811 1.769508 1.775293 0.000000 16 O 3.985828 4.802763 4.872070 4.948144 5.752233 17 O 4.864471 6.026028 6.027532 6.287879 6.918844 18 H 5.445786 6.569291 6.689249 6.737259 7.451249 19 O 2.048887 2.418045 3.365362 2.713828 2.631441 20 O 2.401614 2.925663 3.858119 3.413180 2.631630 16 17 18 19 20 16 O 0.000000 17 O 1.418670 0.000000 18 H 1.874247 0.963777 0.000000 19 O 4.343052 5.421647 5.694693 0.000000 20 O 5.475528 6.430807 6.728693 1.299510 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.270978 1.950790 -0.458761 2 6 0 -1.116145 1.484582 0.045900 3 1 0 -1.010648 1.660529 1.117599 4 1 0 -2.022467 1.971948 -0.312974 5 6 0 -1.167505 -0.003111 -0.250985 6 1 0 -1.228894 -0.162958 -1.333554 7 6 0 0.001297 -0.807920 0.305523 8 1 0 -0.189350 -1.861127 0.094494 9 1 0 0.042455 -0.705747 1.393402 10 6 0 1.359268 -0.450986 -0.273270 11 1 0 1.285709 -0.157503 -1.322447 12 6 0 2.389077 -1.549155 -0.097794 13 1 0 2.106951 -2.417062 -0.693609 14 1 0 2.452914 -1.851684 0.948425 15 1 0 3.367233 -1.203590 -0.428405 16 8 0 -2.303311 -0.626869 0.346523 17 8 0 -3.472932 -0.169519 -0.313355 18 1 0 -3.865770 0.408268 0.350503 19 8 0 1.818645 0.737872 0.441702 20 8 0 2.774709 1.349475 -0.191235 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2903151 0.7883425 0.6677069 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 490.4533709635 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 490.4414373729 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.44D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r036.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000486 -0.000714 0.001723 Ang= 0.22 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) = -497.864357445 A.U. after 15 cycles NFock= 15 Conv=0.91D-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 -0.000131620 -0.000219074 0.000143452 2 6 -0.000170542 0.000067423 0.000101246 3 1 -0.000066798 -0.000117048 -0.000483177 4 1 0.000375350 -0.000484772 0.000219225 5 6 0.000042935 0.000778666 -0.000319642 6 1 -0.000072257 -0.000018903 0.000565110 7 6 0.000139264 -0.000601874 -0.000108613 8 1 0.000037059 0.000414305 0.000265453 9 1 0.000015155 0.000189919 -0.000472757 10 6 -0.000033584 -0.001098936 -0.000425770 11 1 0.000096394 0.000046709 0.000633305 12 6 -0.000003844 0.000315905 0.000026961 13 1 0.000020883 0.000300207 0.000201322 14 1 -0.000080457 0.000170348 -0.000419798 15 1 -0.000358962 -0.000121735 0.000062475 16 8 0.001361262 -0.000561833 0.001267555 17 8 -0.002161826 0.001571777 -0.000517004 18 1 0.000882786 -0.000971303 -0.000788290 19 8 0.000256601 0.000394492 -0.000021155 20 8 -0.000147799 -0.000054273 0.000070103 ------------------------------------------------------------------- Cartesian Forces: Max 0.002161826 RMS 0.000561446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001856952 RMS 0.000342351 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 3 4 5 6 DE= -2.26D-05 DEPred=-4.30D-05 R= 5.25D-01 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 8.4331D-01 1.0225D+00 Trust test= 5.25D-01 RLast= 3.41D-01 DXMaxT set to 8.43D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00373 0.00435 0.00451 0.00635 Eigenvalues --- 0.00700 0.01124 0.03409 0.04009 0.04020 Eigenvalues --- 0.04808 0.04908 0.05305 0.05613 0.05671 Eigenvalues --- 0.05694 0.05783 0.07711 0.07816 0.08698 Eigenvalues --- 0.12511 0.15934 0.15990 0.16000 0.16002 Eigenvalues --- 0.16025 0.16067 0.16447 0.16902 0.17116 Eigenvalues --- 0.19177 0.19954 0.22181 0.25228 0.28265 Eigenvalues --- 0.29438 0.29899 0.30792 0.31838 0.33786 Eigenvalues --- 0.33967 0.34051 0.34076 0.34147 0.34200 Eigenvalues --- 0.34280 0.34350 0.34437 0.35198 0.37610 Eigenvalues --- 0.40904 0.44035 0.58974 0.67788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.54048613D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74457 -0.31757 0.37069 0.20231 Iteration 1 RMS(Cart)= 0.04231919 RMS(Int)= 0.00053628 Iteration 2 RMS(Cart)= 0.00077356 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05828 -0.00026 -0.00128 0.00041 -0.00087 2.05741 R2 2.06199 -0.00050 -0.00080 0.00002 -0.00078 2.06121 R3 2.05948 -0.00060 -0.00145 0.00006 -0.00140 2.05809 R4 2.86841 -0.00074 -0.00187 0.00022 -0.00165 2.86676 R5 2.07119 -0.00056 -0.00128 0.00007 -0.00121 2.06998 R6 2.88052 -0.00009 0.00030 0.00046 0.00076 2.88129 R7 2.69652 -0.00010 0.00107 -0.00005 0.00102 2.69754 R8 2.06156 -0.00046 -0.00072 -0.00005 -0.00077 2.06078 R9 2.06630 -0.00046 -0.00110 0.00017 -0.00093 2.06538 R10 2.86995 -0.00029 -0.00125 0.00025 -0.00100 2.86895 R11 2.06345 -0.00059 -0.00141 0.00012 -0.00130 2.06216 R12 2.86421 -0.00078 -0.00188 0.00002 -0.00186 2.86235 R13 2.76158 0.00033 0.00066 0.00080 0.00146 2.76304 R14 2.05959 -0.00036 -0.00088 0.00020 -0.00068 2.05891 R15 2.06160 -0.00045 -0.00105 0.00014 -0.00092 2.06068 R16 2.05755 -0.00038 -0.00096 0.00016 -0.00080 2.05676 R17 2.68090 0.00186 0.00353 0.00210 0.00563 2.68652 R18 1.82127 -0.00148 -0.00231 0.00022 -0.00208 1.81919 R19 2.45572 -0.00017 -0.00083 0.00080 -0.00003 2.45569 A1 1.88707 0.00006 0.00045 0.00003 0.00048 1.88755 A2 1.87687 0.00022 0.00318 -0.00018 0.00300 1.87986 A3 1.93387 -0.00005 -0.00027 0.00022 -0.00004 1.93382 A4 1.90892 0.00010 -0.00062 -0.00003 -0.00065 1.90827 A5 1.93201 -0.00003 -0.00239 0.00080 -0.00158 1.93043 A6 1.92383 -0.00029 -0.00022 -0.00084 -0.00106 1.92278 A7 1.91561 0.00015 0.00143 0.00046 0.00190 1.91751 A8 2.00438 -0.00010 -0.00017 0.00047 0.00031 2.00469 A9 1.95354 -0.00014 -0.00124 -0.00023 -0.00147 1.95207 A10 1.90345 -0.00006 0.00004 0.00020 0.00024 1.90369 A11 1.88101 -0.00013 -0.00179 -0.00039 -0.00218 1.87883 A12 1.79944 0.00028 0.00156 -0.00062 0.00094 1.80038 A13 1.88085 0.00013 -0.00170 0.00160 -0.00010 1.88074 A14 1.92065 0.00000 0.00128 -0.00086 0.00043 1.92107 A15 2.00688 -0.00027 0.00197 -0.00130 0.00068 2.00756 A16 1.86423 -0.00003 0.00067 -0.00011 0.00055 1.86479 A17 1.88540 0.00012 -0.00326 0.00088 -0.00238 1.88302 A18 1.90028 0.00007 0.00081 -0.00008 0.00075 1.90102 A19 1.94886 -0.00004 -0.00155 0.00069 -0.00086 1.94800 A20 1.97482 0.00017 -0.00001 0.00083 0.00083 1.97565 A21 1.86066 -0.00003 0.00270 -0.00156 0.00114 1.86180 A22 1.93024 -0.00001 0.00056 0.00016 0.00072 1.93095 A23 1.84691 -0.00008 -0.00156 -0.00033 -0.00189 1.84501 A24 1.89569 -0.00002 -0.00014 0.00004 -0.00010 1.89559 A25 1.91538 -0.00008 -0.00001 -0.00025 -0.00026 1.91512 A26 1.93019 -0.00007 -0.00022 0.00020 -0.00002 1.93017 A27 1.92333 0.00000 -0.00001 0.00004 0.00003 1.92336 A28 1.89503 0.00006 0.00010 -0.00008 0.00002 1.89504 A29 1.89578 0.00004 -0.00007 0.00002 -0.00005 1.89573 A30 1.90354 0.00006 0.00022 0.00007 0.00029 1.90382 A31 1.89711 -0.00081 -0.00156 -0.00240 -0.00396 1.89315 A32 1.78127 -0.00068 -0.00201 -0.00269 -0.00471 1.77656 A33 1.95612 0.00003 0.00087 -0.00149 -0.00061 1.95550 D1 -1.00478 -0.00005 -0.00879 0.00137 -0.00742 -1.01220 D2 1.14675 -0.00009 -0.00772 0.00234 -0.00538 1.14137 D3 -3.09255 0.00011 -0.00670 0.00169 -0.00501 -3.09756 D4 -3.09825 -0.00007 -0.00762 0.00067 -0.00695 -3.10520 D5 -0.94672 -0.00011 -0.00655 0.00164 -0.00491 -0.95164 D6 1.09717 0.00009 -0.00554 0.00099 -0.00455 1.09262 D7 1.07066 0.00001 -0.00514 0.00074 -0.00440 1.06627 D8 -3.06099 -0.00003 -0.00408 0.00172 -0.00236 -3.06335 D9 -1.01710 0.00017 -0.00306 0.00107 -0.00199 -1.01909 D10 3.06676 -0.00010 -0.05071 -0.00154 -0.05225 3.01451 D11 1.04013 -0.00014 -0.05123 -0.00184 -0.05308 0.98705 D12 -1.11303 -0.00003 -0.05484 -0.00008 -0.05492 -1.16795 D13 -1.05841 -0.00002 -0.04891 -0.00043 -0.04934 -1.10775 D14 -3.08504 -0.00006 -0.04943 -0.00074 -0.05017 -3.13521 D15 1.04499 0.00005 -0.05304 0.00103 -0.05201 0.99297 D16 0.93703 -0.00006 -0.05017 -0.00109 -0.05126 0.88577 D17 -1.08960 -0.00010 -0.05069 -0.00140 -0.05209 -1.14169 D18 3.04042 0.00001 -0.05430 0.00037 -0.05393 2.98650 D19 1.20195 0.00007 -0.00266 0.00373 0.00107 1.20301 D20 -0.90602 0.00006 -0.00251 0.00355 0.00104 -0.90498 D21 -2.91764 0.00005 -0.00254 0.00377 0.00123 -2.91641 D22 -0.58940 0.00001 -0.02895 0.00769 -0.02127 -0.61067 D23 -2.78067 -0.00008 -0.02845 0.00626 -0.02219 -2.80286 D24 1.41987 -0.00013 -0.03006 0.00675 -0.02331 1.39656 D25 1.51150 0.00008 -0.03222 0.00953 -0.02269 1.48881 D26 -0.67977 0.00000 -0.03172 0.00810 -0.02361 -0.70339 D27 -2.76242 -0.00005 -0.03333 0.00860 -0.02473 -2.78715 D28 -2.75337 0.00015 -0.03275 0.00984 -0.02292 -2.77629 D29 1.33855 0.00007 -0.03225 0.00841 -0.02384 1.31470 D30 -0.74410 0.00001 -0.03386 0.00890 -0.02496 -0.76906 D31 1.16319 -0.00001 -0.00528 0.00073 -0.00455 1.15864 D32 -0.92708 0.00002 -0.00526 0.00086 -0.00440 -0.93148 D33 -3.03308 -0.00002 -0.00538 0.00062 -0.00476 -3.03785 D34 -1.03804 -0.00008 -0.00366 -0.00096 -0.00462 -1.04267 D35 -3.12831 -0.00005 -0.00364 -0.00083 -0.00447 -3.13278 D36 1.04887 -0.00008 -0.00376 -0.00107 -0.00484 1.04403 D37 -3.05763 0.00004 -0.00201 -0.00068 -0.00268 -3.06031 D38 1.13529 0.00007 -0.00199 -0.00054 -0.00253 1.13276 D39 -0.97071 0.00004 -0.00211 -0.00079 -0.00290 -0.97361 D40 -2.83515 0.00012 -0.00235 0.00352 0.00116 -2.83399 D41 -0.75815 0.00002 -0.00360 0.00339 -0.00021 -0.75836 D42 1.31469 -0.00006 -0.00386 0.00341 -0.00045 1.31425 D43 -1.88222 -0.00011 -0.01464 -0.00253 -0.01717 -1.89939 Item Value Threshold Converged? Maximum Force 0.001857 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.166539 0.001800 NO RMS Displacement 0.042306 0.001200 NO Predicted change in Energy=-1.587042D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.317204 1.976382 -0.230847 2 6 0 -1.168443 1.459309 0.208887 3 1 0 -1.107502 1.565364 1.292752 4 1 0 -2.073756 1.946329 -0.150757 5 6 0 -1.170957 -0.005714 -0.184894 6 1 0 -1.194972 -0.097792 -1.276141 7 6 0 0.000051 -0.817380 0.357952 8 1 0 -0.182890 -1.865654 0.119441 9 1 0 0.035428 -0.742036 1.447727 10 6 0 1.358478 -0.441019 -0.205880 11 1 0 1.290545 -0.144534 -1.253877 12 6 0 2.400917 -1.524816 -0.024230 13 1 0 2.133982 -2.395752 -0.621966 14 1 0 2.461913 -1.826808 1.021808 15 1 0 3.376101 -1.166452 -0.348546 16 8 0 -2.310126 -0.692878 0.332590 17 8 0 -3.467748 -0.217194 -0.341737 18 1 0 -3.901725 0.293839 0.349096 19 8 0 1.796073 0.752934 0.515808 20 8 0 2.749346 1.377932 -0.108158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088733 0.000000 3 H 1.764897 1.090746 0.000000 4 H 1.758634 1.089093 1.778342 0.000000 5 C 2.158636 1.517024 2.157719 2.150973 0.000000 6 H 2.483005 2.151877 3.061528 2.493428 1.095388 7 C 2.872706 2.563379 2.788906 3.492499 1.524711 8 H 3.860308 3.469105 3.742118 4.263754 2.127974 9 H 3.214305 2.798205 2.579612 3.772415 2.159395 10 C 2.941490 3.188826 3.514616 4.181232 2.566705 11 H 2.851269 3.280033 3.893546 4.111825 2.687190 12 C 4.437259 4.658292 4.857227 5.664588 3.884813 13 H 5.027608 5.143717 5.464778 6.064715 4.101943 14 H 4.874104 4.963758 4.931629 6.015294 4.239134 15 H 4.850955 5.278090 5.500852 6.279289 4.695725 16 O 3.378483 2.439396 2.732742 2.693494 1.427477 17 O 3.840572 2.898387 3.379324 2.580798 2.311833 18 H 4.002009 2.974694 3.211689 2.514368 2.798566 19 O 2.553480 3.062927 3.113588 4.104154 3.141624 20 O 3.126808 3.931439 4.107670 4.856666 4.158021 6 7 8 9 10 6 H 0.000000 7 C 2.148522 0.000000 8 H 2.469270 1.090519 0.000000 9 H 3.057514 1.092949 1.753432 0.000000 10 C 2.789869 1.518182 2.123966 2.139039 0.000000 11 H 2.486056 2.171656 2.649390 3.038255 1.091246 12 C 4.066214 2.531933 2.610147 2.893949 1.514692 13 H 4.097621 2.829338 2.489695 3.379694 2.143715 14 H 4.652190 2.742337 2.794773 2.691833 2.155272 15 H 4.785099 3.466800 3.657090 3.816651 2.148815 16 O 2.045901 2.313669 2.438436 2.597609 3.716455 17 O 2.460260 3.588233 3.704105 3.968612 4.833323 18 H 3.181397 4.056938 4.306494 4.216776 5.340202 19 O 3.589034 2.390920 3.306116 2.490639 1.462138 20 O 4.370308 3.548982 4.378431 3.778941 2.291866 11 12 13 14 15 11 H 0.000000 12 C 2.156418 0.000000 13 H 2.485695 1.089528 0.000000 14 H 3.062824 1.090465 1.770093 0.000000 15 H 2.492686 1.088388 1.768840 1.774734 0.000000 16 O 3.972706 4.797225 4.853973 4.953098 5.746425 17 O 4.845475 6.020956 6.016978 6.293726 6.909370 18 H 5.451731 6.570402 6.678819 6.741334 7.455595 19 O 2.047631 2.417773 3.364957 2.711909 2.632041 20 O 2.399724 2.924790 3.857896 3.410249 2.631444 16 17 18 19 20 16 O 0.000000 17 O 1.421647 0.000000 18 H 1.872718 0.962674 0.000000 19 O 4.357157 5.420732 5.718694 0.000000 20 O 5.484594 6.422713 6.754338 1.299494 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.282884 1.980329 -0.345536 2 6 0 -1.135673 1.487815 0.118707 3 1 0 -1.060463 1.624153 1.198281 4 1 0 -2.038607 1.976637 -0.244455 5 6 0 -1.162418 0.012246 -0.232492 6 1 0 -1.200608 -0.110839 -1.320273 7 6 0 0.004009 -0.799425 0.320121 8 1 0 -0.195728 -1.851522 0.114137 9 1 0 0.053318 -0.693264 1.406785 10 6 0 1.360553 -0.458063 -0.269911 11 1 0 1.284153 -0.190937 -1.325194 12 6 0 2.390512 -1.550355 -0.068973 13 1 0 2.104899 -2.434385 -0.638172 14 1 0 2.459880 -1.822946 0.984591 15 1 0 3.366476 -1.214847 -0.414688 16 8 0 -2.304439 -0.644096 0.317685 17 8 0 -3.463527 -0.172200 -0.356784 18 1 0 -3.882414 0.364381 0.323918 19 8 0 1.822582 0.750049 0.411881 20 8 0 2.776643 1.343738 -0.240796 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2773338 0.7878320 0.6671582 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 490.2616600312 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 490.2497717320 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.53D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r036.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000129 0.000286 -0.000765 Ang= -0.09 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) = -497.864377553 A.U. after 14 cycles NFock= 14 Conv=0.93D-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 -0.000072214 -0.000075042 0.000045282 2 6 0.000047982 -0.000027678 -0.000045866 3 1 0.000016786 -0.000050601 -0.000154621 4 1 0.000095561 -0.000132550 0.000050211 5 6 0.000048400 0.000041332 -0.000023119 6 1 0.000010574 -0.000016850 0.000179371 7 6 0.000017630 -0.000162625 -0.000065891 8 1 -0.000061749 0.000156003 0.000056375 9 1 0.000034298 0.000047503 -0.000128502 10 6 -0.000090902 -0.000271927 -0.000082758 11 1 0.000031984 0.000053658 0.000205769 12 6 -0.000021108 0.000121118 -0.000008444 13 1 0.000009314 0.000097944 0.000057144 14 1 -0.000029342 0.000044947 -0.000128345 15 1 -0.000114644 -0.000029192 0.000025266 16 8 0.000312030 -0.000069929 0.000273559 17 8 -0.000576330 0.000433346 0.000011680 18 1 0.000208403 -0.000275288 -0.000289052 19 8 0.000222009 0.000122969 -0.000080834 20 8 -0.000088683 -0.000007137 0.000102774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576330 RMS 0.000151676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485020 RMS 0.000108842 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.01D-05 DEPred=-1.59D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 1.4183D+00 5.2110D-01 Trust test= 1.27D+00 RLast= 1.74D-01 DXMaxT set to 8.43D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00111 0.00349 0.00434 0.00449 0.00604 Eigenvalues --- 0.00656 0.01104 0.03401 0.03954 0.04052 Eigenvalues --- 0.04791 0.04905 0.05319 0.05621 0.05675 Eigenvalues --- 0.05688 0.05787 0.07728 0.07828 0.08703 Eigenvalues --- 0.12638 0.15645 0.15971 0.16000 0.16004 Eigenvalues --- 0.16040 0.16073 0.16105 0.16735 0.17354 Eigenvalues --- 0.19072 0.20071 0.22038 0.24243 0.28447 Eigenvalues --- 0.29320 0.30004 0.30619 0.31149 0.33790 Eigenvalues --- 0.33953 0.34034 0.34065 0.34148 0.34189 Eigenvalues --- 0.34279 0.34351 0.34506 0.35413 0.36280 Eigenvalues --- 0.38134 0.41341 0.54185 0.59650 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.70570847D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32128 0.31741 -1.19299 0.42199 0.13231 Iteration 1 RMS(Cart)= 0.02117221 RMS(Int)= 0.00014033 Iteration 2 RMS(Cart)= 0.00020480 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05741 -0.00011 0.00011 -0.00018 -0.00008 2.05733 R2 2.06121 -0.00016 -0.00057 -0.00007 -0.00064 2.06057 R3 2.05809 -0.00016 -0.00042 -0.00011 -0.00053 2.05756 R4 2.86676 -0.00030 -0.00104 0.00010 -0.00094 2.86582 R5 2.06998 -0.00018 -0.00057 0.00000 -0.00056 2.06942 R6 2.88129 -0.00018 -0.00047 -0.00010 -0.00057 2.88072 R7 2.69754 0.00000 -0.00014 -0.00034 -0.00048 2.69706 R8 2.06078 -0.00015 -0.00043 -0.00027 -0.00070 2.06009 R9 2.06538 -0.00012 -0.00046 0.00014 -0.00032 2.06506 R10 2.86895 -0.00008 0.00011 -0.00010 0.00001 2.86896 R11 2.06216 -0.00019 -0.00061 0.00006 -0.00054 2.06161 R12 2.86235 -0.00028 -0.00082 -0.00026 -0.00108 2.86128 R13 2.76304 0.00015 0.00068 0.00010 0.00078 2.76382 R14 2.05891 -0.00011 -0.00024 -0.00007 -0.00031 2.05860 R15 2.06068 -0.00014 -0.00039 -0.00003 -0.00042 2.06026 R16 2.05676 -0.00012 -0.00025 -0.00010 -0.00035 2.05640 R17 2.68652 0.00049 0.00234 -0.00017 0.00217 2.68869 R18 1.81919 -0.00045 -0.00066 -0.00035 -0.00101 1.81818 R19 2.45569 -0.00012 0.00101 -0.00122 -0.00021 2.45548 A1 1.88755 0.00002 0.00013 -0.00009 0.00005 1.88760 A2 1.87986 0.00006 -0.00018 0.00017 -0.00001 1.87985 A3 1.93382 -0.00001 -0.00015 0.00046 0.00030 1.93413 A4 1.90827 0.00005 0.00050 -0.00010 0.00040 1.90867 A5 1.93043 -0.00004 0.00064 -0.00014 0.00050 1.93093 A6 1.92278 -0.00008 -0.00094 -0.00029 -0.00123 1.92155 A7 1.91751 0.00004 -0.00054 0.00028 -0.00026 1.91725 A8 2.00469 -0.00012 -0.00007 -0.00030 -0.00037 2.00432 A9 1.95207 -0.00003 0.00054 -0.00031 0.00023 1.95230 A10 1.90369 -0.00001 -0.00040 -0.00018 -0.00058 1.90310 A11 1.87883 -0.00003 -0.00056 0.00031 -0.00025 1.87858 A12 1.80038 0.00015 0.00105 0.00023 0.00128 1.80167 A13 1.88074 -0.00004 0.00134 -0.00007 0.00126 1.88201 A14 1.92107 0.00010 -0.00146 0.00066 -0.00081 1.92026 A15 2.00756 -0.00017 -0.00168 -0.00069 -0.00238 2.00518 A16 1.86479 -0.00001 0.00023 0.00004 0.00027 1.86505 A17 1.88302 0.00017 0.00319 0.00025 0.00344 1.88646 A18 1.90102 -0.00004 -0.00132 -0.00014 -0.00147 1.89955 A19 1.94800 -0.00001 0.00068 0.00015 0.00083 1.94883 A20 1.97565 0.00004 0.00097 0.00022 0.00119 1.97684 A21 1.86180 0.00002 -0.00071 -0.00043 -0.00114 1.86066 A22 1.93095 0.00000 -0.00010 0.00028 0.00018 1.93113 A23 1.84501 -0.00002 -0.00111 0.00009 -0.00102 1.84399 A24 1.89559 -0.00005 0.00008 -0.00038 -0.00029 1.89530 A25 1.91512 -0.00002 -0.00037 -0.00005 -0.00041 1.91471 A26 1.93017 -0.00002 -0.00031 0.00025 -0.00007 1.93011 A27 1.92336 -0.00001 0.00000 0.00013 0.00013 1.92349 A28 1.89504 0.00002 0.00015 -0.00022 -0.00006 1.89498 A29 1.89573 0.00002 0.00023 -0.00011 0.00012 1.89585 A30 1.90382 0.00002 0.00032 -0.00002 0.00030 1.90412 A31 1.89315 -0.00007 -0.00053 -0.00097 -0.00150 1.89165 A32 1.77656 -0.00006 -0.00124 -0.00037 -0.00161 1.77495 A33 1.95550 0.00017 0.00057 -0.00034 0.00023 1.95573 D1 -1.01220 0.00001 0.00378 0.00168 0.00546 -1.00674 D2 1.14137 -0.00005 0.00277 0.00144 0.00421 1.14558 D3 -3.09756 0.00004 0.00449 0.00131 0.00580 -3.09176 D4 -3.10520 0.00002 0.00329 0.00158 0.00487 -3.10033 D5 -0.95164 -0.00005 0.00228 0.00134 0.00362 -0.94801 D6 1.09262 0.00005 0.00400 0.00121 0.00521 1.09783 D7 1.06627 0.00003 0.00285 0.00200 0.00485 1.07112 D8 -3.06335 -0.00004 0.00185 0.00176 0.00360 -3.05975 D9 -1.01909 0.00006 0.00356 0.00162 0.00519 -1.01391 D10 3.01451 0.00002 0.01915 0.00100 0.02015 3.03466 D11 0.98705 0.00001 0.01891 0.00065 0.01956 1.00661 D12 -1.16795 0.00010 0.02311 0.00082 0.02393 -1.14402 D13 -1.10775 -0.00001 0.01808 0.00101 0.01909 -1.08867 D14 -3.13521 -0.00003 0.01783 0.00065 0.01849 -3.11672 D15 0.99297 0.00007 0.02204 0.00083 0.02287 1.01584 D16 0.88577 0.00002 0.01779 0.00140 0.01918 0.90495 D17 -1.14169 0.00000 0.01754 0.00104 0.01859 -1.12310 D18 2.98650 0.00010 0.02175 0.00122 0.02297 3.00946 D19 1.20301 0.00003 0.00303 0.00140 0.00442 1.20743 D20 -0.90498 0.00002 0.00372 0.00104 0.00477 -0.90021 D21 -2.91641 -0.00003 0.00392 0.00101 0.00493 -2.91148 D22 -0.61067 0.00005 0.01431 0.00535 0.01967 -0.59100 D23 -2.80286 0.00002 0.01313 0.00467 0.01780 -2.78506 D24 1.39656 0.00004 0.01293 0.00529 0.01822 1.41478 D25 1.48881 0.00001 0.01726 0.00499 0.02225 1.51106 D26 -0.70339 -0.00002 0.01607 0.00431 0.02038 -0.68301 D27 -2.78715 0.00000 0.01587 0.00493 0.02080 -2.76635 D28 -2.77629 0.00007 0.01854 0.00510 0.02363 -2.75265 D29 1.31470 0.00004 0.01735 0.00442 0.02177 1.33647 D30 -0.76906 0.00005 0.01715 0.00503 0.02219 -0.74687 D31 1.15864 0.00000 0.00147 -0.00048 0.00099 1.15963 D32 -0.93148 0.00001 0.00171 -0.00034 0.00138 -0.93010 D33 -3.03785 0.00000 0.00152 -0.00056 0.00096 -3.03688 D34 -1.04267 -0.00003 -0.00011 -0.00108 -0.00119 -1.04386 D35 -3.13278 -0.00002 0.00013 -0.00094 -0.00081 -3.13359 D36 1.04403 -0.00003 -0.00006 -0.00117 -0.00122 1.04281 D37 -3.06031 0.00002 0.00123 -0.00113 0.00010 -3.06021 D38 1.13276 0.00003 0.00147 -0.00098 0.00049 1.13325 D39 -0.97361 0.00002 0.00128 -0.00121 0.00007 -0.97353 D40 -2.83399 0.00002 0.00356 0.00072 0.00428 -2.82971 D41 -0.75836 0.00001 0.00344 0.00073 0.00417 -0.75419 D42 1.31425 -0.00002 0.00277 0.00092 0.00369 1.31793 D43 -1.89939 -0.00006 -0.01400 0.00114 -0.01286 -1.91225 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.081893 0.001800 NO RMS Displacement 0.021191 0.001200 NO Predicted change in Energy=-1.096204D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.312388 1.964302 -0.270647 2 6 0 -1.160080 1.457299 0.187192 3 1 0 -1.086330 1.580639 1.268088 4 1 0 -2.067726 1.941017 -0.170173 5 6 0 -1.172830 -0.013230 -0.183264 6 1 0 -1.204694 -0.122046 -1.272470 7 6 0 -0.001507 -0.821442 0.363199 8 1 0 -0.179806 -1.870285 0.125368 9 1 0 0.030206 -0.744488 1.452805 10 6 0 1.356590 -0.435821 -0.195156 11 1 0 1.288315 -0.117955 -1.236544 12 6 0 2.399110 -1.522255 -0.035848 13 1 0 2.131524 -2.381025 -0.650357 14 1 0 2.460842 -1.844855 1.003743 15 1 0 3.373771 -1.157504 -0.353929 16 8 0 -2.311934 -0.686204 0.352005 17 8 0 -3.470503 -0.217788 -0.328179 18 1 0 -3.904676 0.297798 0.358393 19 8 0 1.795082 0.744041 0.549624 20 8 0 2.744547 1.383861 -0.064822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088692 0.000000 3 H 1.764622 1.090408 0.000000 4 H 1.758365 1.088812 1.778090 0.000000 5 C 2.158385 1.516528 2.157388 2.149440 0.000000 6 H 2.480465 2.151031 3.060651 2.493214 1.095091 7 C 2.873808 2.562407 2.786693 3.490691 1.524410 8 H 3.857261 3.469522 3.746528 4.263521 2.128381 9 H 3.228808 2.804715 2.585921 3.774561 2.158416 10 C 2.924342 3.172337 3.489277 4.168443 2.564505 11 H 2.798392 3.240846 3.846731 4.079157 2.679104 12 C 4.423056 4.647077 4.845254 5.653752 3.880417 13 H 4.999875 5.125318 5.452504 6.045191 4.091869 14 H 4.881039 4.968103 4.938250 6.018208 4.238797 15 H 4.831188 5.261731 5.479130 6.264542 4.691489 16 O 3.378026 2.438963 2.734939 2.689721 1.427223 17 O 3.839078 2.899928 3.386251 2.579378 2.311309 18 H 4.009671 2.984387 3.227430 2.520702 2.802341 19 O 2.569690 3.061548 3.085226 4.107571 3.149458 20 O 3.118353 3.913440 4.060910 4.845564 4.160737 6 7 8 9 10 6 H 0.000000 7 C 2.147609 0.000000 8 H 2.461846 1.090150 0.000000 9 H 3.056065 1.092781 1.753173 0.000000 10 C 2.796289 1.518186 2.126249 2.137836 0.000000 11 H 2.493271 2.172029 2.660986 3.034465 1.090957 12 C 4.059213 2.532457 2.607283 2.903914 1.514122 13 H 4.076808 2.830092 2.490955 3.393683 2.142790 14 H 4.646005 2.742414 2.783022 2.705634 2.154555 15 H 4.783119 3.466946 3.655913 3.822865 2.148268 16 O 2.045281 2.314409 2.449364 2.588587 3.717545 17 O 2.456572 3.588361 3.710140 3.962864 4.833845 18 H 3.182120 4.060474 4.316195 4.215139 5.340930 19 O 3.615077 2.390235 3.303768 2.479161 1.462549 20 O 4.395756 3.547869 4.379210 3.768382 2.292303 11 12 13 14 15 11 H 0.000000 12 C 2.155827 0.000000 13 H 2.485177 1.089362 0.000000 14 H 3.062007 1.090244 1.769739 0.000000 15 H 2.491746 1.088202 1.768630 1.774589 0.000000 16 O 3.975951 4.800349 4.860193 4.954455 5.748714 17 O 4.845765 6.019921 6.013827 6.293029 6.908533 18 H 5.448287 6.573107 6.680523 6.747389 7.456615 19 O 2.047009 2.417380 3.364401 2.711428 2.631453 20 O 2.397706 2.926717 3.859147 3.412759 2.634016 16 17 18 19 20 16 O 0.000000 17 O 1.422795 0.000000 18 H 1.872198 0.962142 0.000000 19 O 4.353417 5.424208 5.720397 0.000000 20 O 5.479682 6.423510 6.750616 1.299383 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.276860 1.965318 -0.402847 2 6 0 -1.125089 1.486416 0.083374 3 1 0 -1.034162 1.644596 1.158409 4 1 0 -2.030739 1.971302 -0.277453 5 6 0 -1.164137 0.004709 -0.237371 6 1 0 -1.213097 -0.139852 -1.321774 7 6 0 0.003198 -0.802047 0.319673 8 1 0 -0.193447 -1.855486 0.119613 9 1 0 0.051558 -0.689311 1.405546 10 6 0 1.358558 -0.455328 -0.269968 11 1 0 1.279974 -0.171360 -1.320384 12 6 0 2.387615 -1.551119 -0.088724 13 1 0 2.099041 -2.425843 -0.670353 14 1 0 2.459564 -1.839781 0.960147 15 1 0 3.362749 -1.211592 -0.432261 16 8 0 -2.304985 -0.633174 0.335811 17 8 0 -3.466334 -0.170630 -0.343652 18 1 0 -3.883250 0.373894 0.331174 19 8 0 1.824451 0.742092 0.428728 20 8 0 2.774094 1.347003 -0.219853 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2816368 0.7882038 0.6677074 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 490.3779942863 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 490.3660870202 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r036.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000217 -0.000232 0.000507 Ang= 0.07 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) = -497.864388808 A.U. after 14 cycles NFock= 14 Conv=0.74D-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 0.000003740 -0.000002624 -0.000000535 2 6 0.000038198 0.000024698 -0.000029791 3 1 0.000007094 -0.000011134 0.000022050 4 1 -0.000011801 0.000018851 0.000000395 5 6 0.000011319 -0.000099189 0.000023437 6 1 0.000017180 -0.000018077 -0.000002368 7 6 -0.000028222 0.000021226 0.000003614 8 1 -0.000021741 -0.000019440 -0.000006166 9 1 0.000014282 -0.000001723 0.000002400 10 6 -0.000049650 -0.000064861 -0.000016579 11 1 0.000006626 0.000026289 -0.000002632 12 6 -0.000012547 0.000034644 -0.000016672 13 1 0.000003676 -0.000018487 -0.000003877 14 1 0.000000407 -0.000003048 0.000010632 15 1 0.000011963 0.000001114 -0.000003203 16 8 -0.000019256 0.000052903 -0.000050522 17 8 0.000031693 -0.000043228 0.000020133 18 1 -0.000046626 0.000023319 0.000020883 19 8 0.000125513 0.000113346 -0.000047395 20 8 -0.000081848 -0.000034578 0.000076196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125513 RMS 0.000037486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113145 RMS 0.000028228 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 2 3 4 5 6 7 8 DE= -1.13D-05 DEPred=-1.10D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 9.10D-02 DXNew= 1.4183D+00 2.7297D-01 Trust test= 1.03D+00 RLast= 9.10D-02 DXMaxT set to 8.43D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00109 0.00372 0.00434 0.00448 0.00610 Eigenvalues --- 0.00662 0.01108 0.03427 0.03935 0.04050 Eigenvalues --- 0.04788 0.04924 0.05305 0.05622 0.05671 Eigenvalues --- 0.05688 0.05787 0.07751 0.07821 0.08684 Eigenvalues --- 0.12606 0.15883 0.15986 0.16000 0.16015 Eigenvalues --- 0.16031 0.16082 0.16123 0.16705 0.17233 Eigenvalues --- 0.19021 0.19986 0.21830 0.24839 0.28077 Eigenvalues --- 0.29197 0.29942 0.30610 0.31400 0.33791 Eigenvalues --- 0.33942 0.34013 0.34069 0.34148 0.34183 Eigenvalues --- 0.34263 0.34351 0.34518 0.34923 0.36880 Eigenvalues --- 0.37991 0.41250 0.52367 0.59306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.10912798D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17240 -0.25755 0.12375 -0.10432 0.06573 Iteration 1 RMS(Cart)= 0.00824348 RMS(Int)= 0.00001982 Iteration 2 RMS(Cart)= 0.00002967 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05733 0.00000 0.00007 0.00001 0.00008 2.05741 R2 2.06057 0.00002 -0.00008 0.00007 0.00000 2.06057 R3 2.05756 0.00002 0.00000 0.00003 0.00004 2.05759 R4 2.86582 0.00003 -0.00008 0.00020 0.00013 2.86595 R5 2.06942 0.00000 -0.00002 0.00002 0.00000 2.06942 R6 2.88072 -0.00005 -0.00021 -0.00004 -0.00024 2.88048 R7 2.69706 0.00001 -0.00018 -0.00004 -0.00022 2.69684 R8 2.06009 0.00002 -0.00007 0.00007 -0.00001 2.06008 R9 2.06506 0.00000 -0.00001 0.00001 0.00000 2.06506 R10 2.86896 0.00002 0.00010 0.00002 0.00012 2.86908 R11 2.06161 0.00001 -0.00002 0.00005 0.00003 2.06164 R12 2.86128 -0.00001 -0.00005 -0.00004 -0.00008 2.86119 R13 2.76382 0.00009 0.00004 0.00025 0.00029 2.76411 R14 2.05860 0.00002 -0.00001 0.00005 0.00004 2.05864 R15 2.06026 0.00001 -0.00002 0.00004 0.00002 2.06028 R16 2.05640 0.00001 -0.00001 0.00004 0.00003 2.05643 R17 2.68869 -0.00001 -0.00003 0.00003 0.00000 2.68869 R18 1.81818 0.00005 -0.00004 0.00010 0.00005 1.81824 R19 2.45548 -0.00011 0.00000 -0.00026 -0.00026 2.45522 A1 1.88760 0.00001 -0.00003 -0.00001 -0.00004 1.88757 A2 1.87985 0.00000 -0.00025 0.00003 -0.00022 1.87963 A3 1.93413 -0.00001 0.00005 -0.00003 0.00002 1.93415 A4 1.90867 0.00000 0.00015 -0.00004 0.00011 1.90878 A5 1.93093 -0.00002 0.00024 -0.00013 0.00011 1.93104 A6 1.92155 0.00003 -0.00017 0.00018 0.00001 1.92156 A7 1.91725 0.00002 -0.00026 0.00021 -0.00005 1.91720 A8 2.00432 -0.00007 -0.00013 -0.00024 -0.00037 2.00395 A9 1.95230 0.00001 0.00022 0.00004 0.00026 1.95257 A10 1.90310 0.00000 -0.00017 -0.00012 -0.00029 1.90281 A11 1.87858 -0.00001 0.00013 0.00005 0.00018 1.87876 A12 1.80167 0.00004 0.00025 0.00007 0.00031 1.80198 A13 1.88201 0.00000 0.00032 0.00022 0.00054 1.88255 A14 1.92026 0.00004 -0.00028 0.00006 -0.00022 1.92004 A15 2.00518 -0.00008 -0.00058 -0.00034 -0.00092 2.00425 A16 1.86505 -0.00001 0.00002 0.00003 0.00005 1.86510 A17 1.88646 0.00006 0.00102 0.00010 0.00113 1.88759 A18 1.89955 0.00000 -0.00042 -0.00004 -0.00047 1.89908 A19 1.94883 0.00000 0.00023 0.00009 0.00031 1.94914 A20 1.97684 0.00002 0.00019 0.00018 0.00037 1.97721 A21 1.86066 -0.00001 -0.00032 -0.00020 -0.00052 1.86014 A22 1.93113 0.00000 -0.00003 0.00006 0.00003 1.93116 A23 1.84399 0.00000 -0.00011 -0.00013 -0.00024 1.84375 A24 1.89530 0.00000 0.00000 -0.00003 -0.00003 1.89527 A25 1.91471 0.00002 -0.00005 0.00009 0.00004 1.91475 A26 1.93011 -0.00001 -0.00003 -0.00003 -0.00006 1.93005 A27 1.92349 0.00000 0.00003 0.00005 0.00008 1.92357 A28 1.89498 -0.00001 -0.00001 -0.00006 -0.00007 1.89491 A29 1.89585 -0.00001 0.00003 -0.00003 0.00000 1.89585 A30 1.90412 0.00000 0.00004 -0.00003 0.00001 1.90413 A31 1.89165 0.00010 0.00005 0.00019 0.00024 1.89189 A32 1.77495 0.00005 0.00007 0.00005 0.00012 1.77507 A33 1.95573 0.00008 0.00022 -0.00002 0.00020 1.95593 D1 -1.00674 0.00001 0.00177 -0.00018 0.00160 -1.00514 D2 1.14558 -0.00002 0.00125 -0.00035 0.00090 1.14648 D3 -3.09176 0.00000 0.00164 -0.00040 0.00124 -3.09052 D4 -3.10033 0.00002 0.00162 -0.00006 0.00156 -3.09878 D5 -0.94801 -0.00001 0.00110 -0.00024 0.00086 -0.94715 D6 1.09783 0.00001 0.00148 -0.00028 0.00120 1.09903 D7 1.07112 0.00002 0.00138 -0.00004 0.00134 1.07246 D8 -3.05975 -0.00001 0.00086 -0.00022 0.00064 -3.05911 D9 -1.01391 0.00000 0.00125 -0.00027 0.00098 -1.01293 D10 3.03466 0.00002 0.00926 0.00012 0.00939 3.04405 D11 1.00661 0.00001 0.00921 -0.00007 0.00914 1.01575 D12 -1.14402 0.00004 0.01043 0.00020 0.01062 -1.13339 D13 -1.08867 0.00000 0.00870 0.00013 0.00882 -1.07984 D14 -3.11672 -0.00001 0.00865 -0.00007 0.00858 -3.10814 D15 1.01584 0.00002 0.00986 0.00020 0.01006 1.02590 D16 0.90495 0.00001 0.00889 0.00016 0.00906 0.91401 D17 -1.12310 0.00000 0.00884 -0.00003 0.00881 -1.11429 D18 3.00946 0.00003 0.01006 0.00023 0.01029 3.01975 D19 1.20743 0.00003 0.00076 0.00062 0.00138 1.20882 D20 -0.90021 0.00000 0.00086 0.00031 0.00117 -0.89905 D21 -2.91148 -0.00002 0.00088 0.00040 0.00128 -2.91020 D22 -0.59100 0.00001 0.00568 -0.00012 0.00557 -0.58543 D23 -2.78506 0.00000 0.00539 -0.00041 0.00498 -2.78009 D24 1.41478 0.00000 0.00548 -0.00035 0.00514 1.41992 D25 1.51106 0.00000 0.00646 0.00002 0.00648 1.51754 D26 -0.68301 -0.00001 0.00616 -0.00027 0.00589 -0.67712 D27 -2.76635 -0.00001 0.00626 -0.00021 0.00605 -2.76030 D28 -2.75265 0.00002 0.00680 0.00009 0.00689 -2.74576 D29 1.33647 0.00001 0.00651 -0.00021 0.00630 1.34278 D30 -0.74687 0.00001 0.00661 -0.00014 0.00647 -0.74041 D31 1.15963 0.00000 0.00062 -0.00027 0.00035 1.15998 D32 -0.93010 0.00001 0.00069 -0.00024 0.00046 -0.92964 D33 -3.03688 0.00001 0.00065 -0.00021 0.00043 -3.03645 D34 -1.04386 -0.00001 0.00020 -0.00058 -0.00038 -1.04424 D35 -3.13359 -0.00001 0.00027 -0.00054 -0.00027 -3.13387 D36 1.04281 -0.00001 0.00022 -0.00052 -0.00030 1.04251 D37 -3.06021 0.00000 0.00035 -0.00043 -0.00009 -3.06029 D38 1.13325 0.00000 0.00042 -0.00040 0.00002 1.13327 D39 -0.97353 0.00000 0.00037 -0.00038 -0.00001 -0.97354 D40 -2.82971 0.00001 0.00085 0.00023 0.00107 -2.82863 D41 -0.75419 0.00000 0.00090 0.00016 0.00106 -0.75313 D42 1.31793 -0.00001 0.00080 0.00015 0.00095 1.31889 D43 -1.91225 -0.00002 -0.00060 -0.00281 -0.00341 -1.91565 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.032058 0.001800 NO RMS Displacement 0.008247 0.001200 NO Predicted change in Energy=-1.083413D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.309203 1.958660 -0.286015 2 6 0 -1.156067 1.456298 0.178528 3 1 0 -1.077282 1.585881 1.258337 4 1 0 -2.064049 1.940139 -0.177872 5 6 0 -1.173891 -0.016397 -0.183290 6 1 0 -1.209191 -0.131437 -1.271749 7 6 0 -0.002586 -0.823878 0.363933 8 1 0 -0.178852 -1.872781 0.124870 9 1 0 0.027364 -0.747824 1.453654 10 6 0 1.355557 -0.433958 -0.191494 11 1 0 1.287674 -0.108551 -1.230591 12 6 0 2.398833 -1.520640 -0.039421 13 1 0 2.132181 -2.375322 -0.660045 14 1 0 2.460305 -1.850515 0.997911 15 1 0 3.373393 -1.152952 -0.354471 16 8 0 -2.312822 -0.683473 0.359368 17 8 0 -3.472411 -0.217695 -0.320888 18 1 0 -3.905543 0.300769 0.364213 19 8 0 1.792869 0.741052 0.561905 20 8 0 2.741234 1.386684 -0.047858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088736 0.000000 3 H 1.764634 1.090407 0.000000 4 H 1.758273 1.088831 1.778174 0.000000 5 C 2.158491 1.516594 2.157525 2.149521 0.000000 6 H 2.479951 2.151052 3.060705 2.493748 1.095090 7 C 2.873841 2.562049 2.786013 3.490412 1.524282 8 H 3.855614 3.469956 3.748903 4.264268 2.128668 9 H 3.234931 2.807954 2.589318 3.776377 2.158144 10 C 2.916330 3.165160 3.478573 4.162959 2.563695 11 H 2.777696 3.225870 3.828692 4.066865 2.676683 12 C 4.415857 4.641872 4.839218 5.649201 3.879150 13 H 4.988351 5.118309 5.447199 6.038546 4.089246 14 H 4.881439 4.968355 4.938741 6.018414 4.238704 15 H 4.821652 5.254359 5.469083 6.258129 4.690294 16 O 3.378147 2.439140 2.735813 2.689583 1.427107 17 O 3.839742 2.901226 3.388728 2.580733 2.311417 18 H 4.013111 2.988201 3.232650 2.524379 2.803975 19 O 2.572983 3.058559 3.071893 4.106202 3.151303 20 O 3.112722 3.904491 4.040655 4.838797 4.161151 6 7 8 9 10 6 H 0.000000 7 C 2.147283 0.000000 8 H 2.458540 1.090147 0.000000 9 H 3.055621 1.092783 1.753204 0.000000 10 C 2.799357 1.518251 2.127136 2.137550 0.000000 11 H 2.497309 2.172318 2.664673 3.033517 1.090972 12 C 4.057876 2.532782 2.606810 2.906955 1.514077 13 H 4.071114 2.830678 2.491890 3.398048 2.142797 14 H 4.644544 2.742580 2.779901 2.709767 2.154481 15 H 4.783824 3.467222 3.656005 3.824835 2.148296 16 O 2.045309 2.314504 2.454235 2.584197 3.717891 17 O 2.456367 3.588332 3.712888 3.959603 4.834541 18 H 3.183314 4.061762 4.320860 4.213571 5.341143 19 O 3.624347 2.389949 3.303152 2.475677 1.462704 20 O 4.405503 3.547492 4.379595 3.765070 2.292481 11 12 13 14 15 11 H 0.000000 12 C 2.155819 0.000000 13 H 2.485350 1.089385 0.000000 14 H 3.061981 1.090255 1.769719 0.000000 15 H 2.491703 1.088217 1.768663 1.774616 0.000000 16 O 3.977697 4.802039 4.864114 4.955045 5.750045 17 O 4.847461 6.020664 6.015134 6.293048 6.909477 18 H 5.447976 6.574619 6.683164 6.749342 7.457394 19 O 2.046971 2.417444 3.364533 2.711419 2.631550 20 O 2.397378 2.927429 3.859845 3.413504 2.635031 16 17 18 19 20 16 O 0.000000 17 O 1.422795 0.000000 18 H 1.872303 0.962171 0.000000 19 O 4.350517 5.424177 5.718814 0.000000 20 O 5.476757 6.423236 6.747493 1.299248 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.272813 1.958375 -0.424674 2 6 0 -1.119862 1.485452 0.069490 3 1 0 -1.022938 1.651448 1.142821 4 1 0 -2.025915 1.970283 -0.290456 5 6 0 -1.164722 0.001464 -0.240062 6 1 0 -1.218088 -0.150962 -1.323178 7 6 0 0.002724 -0.804106 0.318116 8 1 0 -0.192482 -1.857921 0.118641 9 1 0 0.050188 -0.690514 1.403941 10 6 0 1.357921 -0.454479 -0.270347 11 1 0 1.279180 -0.164558 -1.319140 12 6 0 2.387324 -1.550900 -0.095364 13 1 0 2.098856 -2.422584 -0.681633 14 1 0 2.459564 -1.845251 0.951916 15 1 0 3.362317 -1.209274 -0.437268 16 8 0 -2.305012 -0.628893 0.342194 17 8 0 -3.467757 -0.169601 -0.337084 18 1 0 -3.882878 0.378983 0.335600 19 8 0 1.823708 0.739346 0.434866 20 8 0 2.772149 1.348823 -0.210923 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2832367 0.7885178 0.6680126 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 490.4363702207 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 490.4244540818 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.44D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r036.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 -0.000070 0.000162 Ang= 0.02 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) = -497.864389710 A.U. after 13 cycles NFock= 13 Conv=0.87D-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 -0.000006407 -0.000000735 0.000003036 2 6 -0.000008930 0.000020921 -0.000019553 3 1 -0.000001776 -0.000005439 0.000006140 4 1 -0.000011350 -0.000003204 0.000005406 5 6 -0.000034100 -0.000016662 0.000000650 6 1 -0.000001801 -0.000000494 -0.000004227 7 6 -0.000003375 0.000008305 0.000013217 8 1 0.000001747 -0.000004644 -0.000003409 9 1 0.000004524 -0.000005039 0.000004775 10 6 -0.000021772 -0.000053605 -0.000023711 11 1 0.000001683 0.000005205 -0.000002859 12 6 -0.000006675 0.000021349 -0.000002224 13 1 0.000000085 -0.000005128 -0.000000893 14 1 0.000003263 -0.000001946 0.000005634 15 1 0.000004857 0.000001123 -0.000002347 16 8 0.000006986 0.000003628 0.000000518 17 8 0.000020780 -0.000004865 -0.000015675 18 1 0.000007519 0.000010354 0.000012771 19 8 0.000062072 0.000038186 0.000005144 20 8 -0.000017330 -0.000007309 0.000017606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062072 RMS 0.000015631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058977 RMS 0.000014276 Search for a local minimum. Step number 9 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 3 4 5 6 7 8 9 DE= -9.02D-07 DEPred=-1.08D-06 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 3.41D-02 DXNew= 1.4183D+00 1.0238D-01 Trust test= 8.33D-01 RLast= 3.41D-02 DXMaxT set to 8.43D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00107 0.00379 0.00434 0.00447 0.00629 Eigenvalues --- 0.00700 0.01115 0.03523 0.03930 0.04088 Eigenvalues --- 0.04789 0.04951 0.05298 0.05626 0.05663 Eigenvalues --- 0.05680 0.05785 0.07760 0.07830 0.08683 Eigenvalues --- 0.12568 0.15883 0.15983 0.15993 0.16004 Eigenvalues --- 0.16026 0.16110 0.16160 0.16672 0.17466 Eigenvalues --- 0.19149 0.20187 0.22814 0.25242 0.27712 Eigenvalues --- 0.29198 0.30048 0.30802 0.31478 0.33793 Eigenvalues --- 0.33956 0.34012 0.34067 0.34148 0.34177 Eigenvalues --- 0.34263 0.34349 0.34499 0.34748 0.37033 Eigenvalues --- 0.38181 0.42047 0.52341 0.58631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.29297914D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.57978 0.55537 -0.20567 0.04961 0.02090 Iteration 1 RMS(Cart)= 0.00084930 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05741 -0.00001 -0.00002 0.00001 -0.00001 2.05741 R2 2.06057 0.00001 -0.00004 0.00004 0.00000 2.06058 R3 2.05759 0.00001 -0.00002 0.00003 0.00001 2.05760 R4 2.86595 0.00001 -0.00009 0.00011 0.00002 2.86597 R5 2.06942 0.00000 -0.00001 0.00001 0.00000 2.06942 R6 2.88048 0.00003 -0.00001 0.00004 0.00004 2.88051 R7 2.69684 -0.00004 -0.00001 -0.00005 -0.00006 2.69678 R8 2.06008 0.00000 -0.00005 0.00005 0.00001 2.06008 R9 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R10 2.86908 0.00002 -0.00002 0.00006 0.00005 2.86913 R11 2.06164 0.00000 -0.00002 0.00002 0.00000 2.06164 R12 2.86119 -0.00001 -0.00001 -0.00002 -0.00003 2.86116 R13 2.76411 0.00005 -0.00011 0.00022 0.00011 2.76422 R14 2.05864 0.00000 -0.00003 0.00004 0.00001 2.05865 R15 2.06028 0.00001 -0.00002 0.00003 0.00001 2.06029 R16 2.05643 0.00000 -0.00002 0.00003 0.00001 2.05644 R17 2.68869 -0.00002 -0.00004 0.00003 -0.00002 2.68868 R18 1.81824 0.00001 -0.00006 0.00007 0.00001 1.81825 R19 2.45522 -0.00002 0.00004 -0.00007 -0.00004 2.45519 A1 1.88757 0.00000 0.00000 0.00002 0.00002 1.88758 A2 1.87963 0.00000 -0.00002 0.00005 0.00002 1.87965 A3 1.93415 0.00001 0.00003 0.00001 0.00004 1.93419 A4 1.90878 0.00000 0.00002 -0.00003 -0.00001 1.90877 A5 1.93104 -0.00001 0.00005 -0.00010 -0.00004 1.93100 A6 1.92156 -0.00001 -0.00009 0.00006 -0.00002 1.92154 A7 1.91720 -0.00001 -0.00009 0.00007 -0.00002 1.91718 A8 2.00395 0.00004 0.00008 0.00001 0.00010 2.00404 A9 1.95257 -0.00003 -0.00003 -0.00005 -0.00008 1.95249 A10 1.90281 -0.00001 0.00004 -0.00005 -0.00001 1.90280 A11 1.87876 0.00001 0.00001 -0.00003 -0.00002 1.87874 A12 1.80198 0.00000 -0.00001 0.00003 0.00003 1.80201 A13 1.88255 -0.00002 -0.00012 0.00004 -0.00007 1.88248 A14 1.92004 0.00000 0.00002 0.00005 0.00007 1.92011 A15 2.00425 0.00004 0.00010 -0.00006 0.00004 2.00429 A16 1.86510 0.00000 -0.00001 -0.00001 -0.00002 1.86508 A17 1.88759 -0.00001 0.00000 -0.00001 -0.00001 1.88757 A18 1.89908 -0.00001 0.00000 -0.00001 -0.00001 1.89907 A19 1.94914 0.00000 -0.00002 0.00005 0.00004 1.94918 A20 1.97721 0.00000 -0.00007 0.00009 0.00002 1.97723 A21 1.86014 0.00002 0.00007 -0.00001 0.00005 1.86020 A22 1.93116 0.00000 -0.00002 0.00001 -0.00001 1.93115 A23 1.84375 0.00000 0.00007 -0.00008 0.00000 1.84375 A24 1.89527 -0.00002 -0.00002 -0.00008 -0.00010 1.89517 A25 1.91475 0.00000 -0.00005 0.00006 0.00001 1.91476 A26 1.93005 0.00000 0.00002 -0.00002 0.00000 1.93004 A27 1.92357 0.00000 -0.00002 0.00002 0.00001 1.92358 A28 1.89491 0.00000 0.00002 -0.00003 -0.00001 1.89490 A29 1.89585 0.00000 0.00001 -0.00001 0.00000 1.89585 A30 1.90413 0.00000 0.00001 -0.00002 -0.00001 1.90412 A31 1.89189 -0.00006 -0.00008 -0.00003 -0.00011 1.89178 A32 1.77507 -0.00002 0.00001 -0.00007 -0.00006 1.77501 A33 1.95593 0.00002 -0.00001 0.00008 0.00007 1.95601 D1 -1.00514 -0.00001 0.00025 0.00001 0.00026 -1.00488 D2 1.14648 0.00000 0.00029 0.00002 0.00031 1.14679 D3 -3.09052 0.00001 0.00032 0.00003 0.00035 -3.09017 D4 -3.09878 -0.00001 0.00020 0.00005 0.00025 -3.09853 D5 -0.94715 0.00000 0.00024 0.00006 0.00029 -0.94686 D6 1.09903 0.00000 0.00027 0.00007 0.00034 1.09936 D7 1.07246 0.00000 0.00019 0.00012 0.00030 1.07276 D8 -3.05911 0.00001 0.00023 0.00012 0.00035 -3.05876 D9 -1.01293 0.00001 0.00026 0.00014 0.00039 -1.01253 D10 3.04405 -0.00001 0.00051 -0.00008 0.00042 3.04447 D11 1.01575 0.00000 0.00058 -0.00012 0.00045 1.01621 D12 -1.13339 -0.00001 0.00049 -0.00011 0.00038 -1.13301 D13 -1.07984 0.00000 0.00048 -0.00002 0.00047 -1.07938 D14 -3.10814 0.00001 0.00055 -0.00006 0.00049 -3.10765 D15 1.02590 0.00000 0.00046 -0.00004 0.00042 1.02632 D16 0.91401 0.00000 0.00050 -0.00005 0.00045 0.91446 D17 -1.11429 0.00001 0.00057 -0.00009 0.00048 -1.11381 D18 3.01975 0.00000 0.00048 -0.00007 0.00040 3.02016 D19 1.20882 -0.00002 -0.00018 0.00001 -0.00017 1.20865 D20 -0.89905 0.00000 -0.00006 -0.00003 -0.00009 -0.89914 D21 -2.91020 0.00001 -0.00010 0.00002 -0.00008 -2.91028 D22 -0.58543 0.00001 0.00066 0.00044 0.00110 -0.58434 D23 -2.78009 0.00001 0.00075 0.00031 0.00106 -2.77902 D24 1.41992 0.00002 0.00078 0.00036 0.00114 1.42106 D25 1.51754 0.00000 0.00058 0.00044 0.00102 1.51856 D26 -0.67712 0.00000 0.00067 0.00032 0.00099 -0.67613 D27 -2.76030 0.00001 0.00070 0.00037 0.00107 -2.75923 D28 -2.74576 -0.00001 0.00056 0.00042 0.00098 -2.74478 D29 1.34278 -0.00001 0.00066 0.00029 0.00095 1.34373 D30 -0.74041 0.00001 0.00068 0.00035 0.00103 -0.73938 D31 1.15998 -0.00001 0.00012 -0.00021 -0.00009 1.15989 D32 -0.92964 -0.00001 0.00012 -0.00020 -0.00008 -0.92973 D33 -3.03645 -0.00001 0.00009 -0.00017 -0.00008 -3.03653 D34 -1.04424 0.00000 0.00021 -0.00036 -0.00015 -1.04439 D35 -3.13387 0.00000 0.00020 -0.00035 -0.00014 -3.13401 D36 1.04251 0.00000 0.00018 -0.00032 -0.00014 1.04237 D37 -3.06029 0.00001 0.00015 -0.00023 -0.00008 -3.06037 D38 1.13327 0.00001 0.00014 -0.00021 -0.00007 1.13319 D39 -0.97354 0.00001 0.00012 -0.00019 -0.00007 -0.97361 D40 -2.82863 0.00000 -0.00008 0.00002 -0.00006 -2.82869 D41 -0.75313 0.00000 -0.00003 0.00004 0.00001 -0.75312 D42 1.31889 0.00000 -0.00002 -0.00003 -0.00005 1.31883 D43 -1.91565 0.00002 0.00088 0.00053 0.00141 -1.91424 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003158 0.001800 NO RMS Displacement 0.000849 0.001200 YES Predicted change in Energy=-7.914668D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.309855 1.958566 -0.287348 2 6 0 -1.156390 1.456214 0.177795 3 1 0 -1.077221 1.586372 1.257510 4 1 0 -2.064668 1.939600 -0.178484 5 6 0 -1.173988 -0.016695 -0.183198 6 1 0 -1.209424 -0.132335 -1.271589 7 6 0 -0.002521 -0.823791 0.364304 8 1 0 -0.178567 -1.872766 0.125380 9 1 0 0.027338 -0.747596 1.454020 10 6 0 1.355623 -0.433709 -0.191072 11 1 0 1.287664 -0.107495 -1.229912 12 6 0 2.398734 -1.520663 -0.039976 13 1 0 2.131795 -2.374893 -0.661106 14 1 0 2.460387 -1.851249 0.997124 15 1 0 3.373293 -1.152939 -0.354999 16 8 0 -2.312782 -0.683547 0.359935 17 8 0 -3.472398 -0.218035 -0.320442 18 1 0 -3.904752 0.301825 0.364100 19 8 0 1.793408 0.740656 0.563171 20 8 0 2.741836 1.386538 -0.046187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088733 0.000000 3 H 1.764643 1.090410 0.000000 4 H 1.758289 1.088836 1.778172 0.000000 5 C 2.158525 1.516604 2.157505 2.149517 0.000000 6 H 2.479884 2.151050 3.060682 2.493839 1.095091 7 C 2.874128 2.562152 2.785980 3.490472 1.524302 8 H 3.855735 3.470014 3.748992 4.264252 2.128634 9 H 3.235641 2.808334 2.589609 3.776583 2.158212 10 C 2.916516 3.165136 3.478196 4.163069 2.563766 11 H 2.776527 3.224938 3.827419 4.066230 2.676488 12 C 4.416184 4.641997 4.839360 5.649297 3.879017 13 H 4.988007 5.117939 5.447063 6.038052 4.088728 14 H 4.882499 4.969073 4.939607 6.019029 4.238800 15 H 4.821993 5.254482 5.469103 6.258304 4.690237 16 O 3.378085 2.439056 2.735834 2.689304 1.427073 17 O 3.839319 2.900903 3.388611 2.580164 2.311290 18 H 4.011541 2.986773 3.231589 2.522422 2.803223 19 O 2.574957 3.059714 3.072110 4.107587 3.152156 20 O 3.114192 3.905278 4.040391 4.840027 4.161912 6 7 8 9 10 6 H 0.000000 7 C 2.147294 0.000000 8 H 2.458311 1.090150 0.000000 9 H 3.055662 1.092784 1.753194 0.000000 10 C 2.799610 1.518276 2.127150 2.137567 0.000000 11 H 2.497560 2.172368 2.665114 3.033420 1.090973 12 C 4.057478 2.532805 2.606491 2.907434 1.514060 13 H 4.070074 2.830670 2.491679 3.398616 2.142795 14 H 4.644269 2.742635 2.779294 2.710448 2.154468 15 H 4.783625 3.467255 3.655765 3.825214 2.148291 16 O 2.045264 2.314518 2.454411 2.584045 3.717960 17 O 2.456232 3.588295 3.712979 3.959457 4.834567 18 H 3.182572 4.061332 4.320913 4.213139 5.340484 19 O 3.625667 2.390063 3.303077 2.475380 1.462761 20 O 4.406931 3.547612 4.379641 3.764790 2.292570 11 12 13 14 15 11 H 0.000000 12 C 2.155798 0.000000 13 H 2.485396 1.089389 0.000000 14 H 3.061967 1.090259 1.769718 0.000000 15 H 2.491640 1.088221 1.768669 1.774619 0.000000 16 O 3.977771 4.801987 4.863892 4.955066 5.750036 17 O 4.847427 6.020439 6.014571 6.292956 6.909321 18 H 5.446981 6.574091 6.682497 6.749180 7.456767 19 O 2.047017 2.417389 3.364521 2.711300 2.631496 20 O 2.397489 2.927384 3.859876 3.413353 2.634966 16 17 18 19 20 16 O 0.000000 17 O 1.422787 0.000000 18 H 1.872256 0.962176 0.000000 19 O 4.350915 5.424811 5.718499 0.000000 20 O 5.477167 6.423906 6.747004 1.299229 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.273540 1.958240 -0.426788 2 6 0 -1.120221 1.485497 0.068170 3 1 0 -1.022791 1.652310 1.141330 4 1 0 -2.026590 1.969832 -0.291661 5 6 0 -1.164938 0.001246 -0.240194 6 1 0 -1.218563 -0.152030 -1.323178 7 6 0 0.002702 -0.803846 0.318322 8 1 0 -0.192345 -1.857770 0.119257 9 1 0 0.050192 -0.689854 1.404106 10 6 0 1.357860 -0.454252 -0.270316 11 1 0 1.278966 -0.163762 -1.318940 12 6 0 2.387050 -1.550979 -0.096138 13 1 0 2.098199 -2.422353 -0.682688 14 1 0 2.459549 -1.845803 0.950995 15 1 0 3.362022 -1.209437 -0.438196 16 8 0 -2.305049 -0.628684 0.342792 17 8 0 -3.467875 -0.169776 -0.336590 18 1 0 -3.882115 0.380349 0.335384 19 8 0 1.824243 0.739099 0.435424 20 8 0 2.772717 1.348646 -0.210211 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2835136 0.7884027 0.6679510 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 490.4262585365 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 490.4143419013 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.44D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r036.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 -0.000011 0.000021 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) = -497.864389748 A.U. after 11 cycles NFock= 11 Conv=0.86D-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 0.000007794 -0.000000316 0.000001562 2 6 0.000004407 0.000007224 -0.000000169 3 1 -0.000001525 -0.000001668 0.000005143 4 1 -0.000000711 0.000001039 -0.000000181 5 6 -0.000009404 -0.000014113 0.000000095 6 1 0.000002771 0.000000501 -0.000004019 7 6 0.000001459 0.000011034 0.000003583 8 1 0.000001026 -0.000003084 0.000000478 9 1 0.000001278 0.000000047 0.000001984 10 6 -0.000008841 -0.000034554 -0.000020432 11 1 0.000000565 0.000006573 -0.000001746 12 6 -0.000001244 0.000008549 -0.000002433 13 1 0.000000730 -0.000003196 -0.000000349 14 1 0.000002307 -0.000001202 0.000003478 15 1 0.000002601 0.000000851 -0.000001305 16 8 -0.000003224 0.000004444 -0.000009721 17 8 0.000010904 -0.000010728 0.000005746 18 1 -0.000008718 0.000004937 0.000004583 19 8 0.000011544 0.000033909 0.000008617 20 8 -0.000013719 -0.000010248 0.000005086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034554 RMS 0.000008830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025149 RMS 0.000006137 Search for a local minimum. Step number 10 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 3 4 5 6 7 8 9 10 DE= -3.88D-08 DEPred=-7.91D-08 R= 4.91D-01 Trust test= 4.91D-01 RLast= 3.83D-03 DXMaxT set to 8.43D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00400 0.00444 0.00458 0.00640 Eigenvalues --- 0.00749 0.01125 0.03573 0.03917 0.04167 Eigenvalues --- 0.04789 0.05096 0.05298 0.05621 0.05666 Eigenvalues --- 0.05675 0.05784 0.07796 0.07917 0.08677 Eigenvalues --- 0.12595 0.15827 0.15959 0.15991 0.16001 Eigenvalues --- 0.16026 0.16107 0.16518 0.16650 0.17434 Eigenvalues --- 0.19286 0.20674 0.24695 0.26628 0.28582 Eigenvalues --- 0.29264 0.30594 0.31282 0.32996 0.33775 Eigenvalues --- 0.33919 0.34020 0.34070 0.34148 0.34170 Eigenvalues --- 0.34262 0.34333 0.34455 0.35262 0.36822 Eigenvalues --- 0.38856 0.43137 0.52602 0.57726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.74821294D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02281 0.13556 -0.21915 0.08332 -0.02254 Iteration 1 RMS(Cart)= 0.00092532 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05741 0.00001 0.00000 0.00000 0.00000 2.05741 R2 2.06058 0.00000 0.00002 0.00000 0.00002 2.06059 R3 2.05760 0.00000 0.00001 0.00000 0.00000 2.05760 R4 2.86597 0.00001 0.00004 -0.00001 0.00003 2.86599 R5 2.06942 0.00000 0.00001 0.00000 0.00001 2.06943 R6 2.88051 -0.00001 0.00001 0.00000 0.00001 2.88052 R7 2.69678 0.00000 0.00002 -0.00001 0.00000 2.69678 R8 2.06008 0.00000 0.00002 -0.00001 0.00001 2.06010 R9 2.06506 0.00000 0.00000 0.00001 0.00000 2.06507 R10 2.86913 0.00000 0.00000 -0.00001 -0.00001 2.86911 R11 2.06164 0.00000 0.00001 0.00000 0.00001 2.06165 R12 2.86116 0.00000 0.00001 -0.00002 -0.00001 2.86115 R13 2.76422 0.00003 0.00003 0.00006 0.00009 2.76431 R14 2.05865 0.00000 0.00001 0.00000 0.00001 2.05865 R15 2.06029 0.00000 0.00001 0.00000 0.00001 2.06030 R16 2.05644 0.00000 0.00001 0.00000 0.00001 2.05645 R17 2.68868 -0.00001 -0.00001 -0.00002 -0.00003 2.68865 R18 1.81825 0.00001 0.00002 -0.00001 0.00002 1.81827 R19 2.45519 -0.00002 -0.00003 -0.00001 -0.00004 2.45515 A1 1.88758 0.00000 0.00000 -0.00001 0.00000 1.88758 A2 1.87965 0.00000 0.00003 0.00003 0.00007 1.87972 A3 1.93419 0.00000 -0.00002 0.00001 -0.00001 1.93418 A4 1.90877 0.00000 -0.00002 0.00001 -0.00001 1.90875 A5 1.93100 0.00000 -0.00005 -0.00003 -0.00008 1.93092 A6 1.92154 0.00000 0.00005 -0.00001 0.00004 1.92157 A7 1.91718 0.00001 0.00005 -0.00002 0.00003 1.91721 A8 2.00404 -0.00002 -0.00003 -0.00005 -0.00008 2.00396 A9 1.95249 0.00001 -0.00001 0.00001 0.00000 1.95249 A10 1.90280 0.00000 -0.00001 0.00000 0.00000 1.90280 A11 1.87874 0.00000 -0.00001 0.00004 0.00004 1.87877 A12 1.80201 0.00001 -0.00001 0.00003 0.00002 1.80203 A13 1.88248 0.00001 0.00000 -0.00002 -0.00002 1.88246 A14 1.92011 0.00000 0.00003 0.00003 0.00006 1.92017 A15 2.00429 -0.00002 0.00001 -0.00002 0.00000 2.00429 A16 1.86508 0.00000 0.00000 0.00000 0.00001 1.86509 A17 1.88757 0.00000 -0.00008 0.00000 -0.00009 1.88749 A18 1.89907 0.00001 0.00003 0.00001 0.00004 1.89911 A19 1.94918 0.00000 -0.00002 0.00001 -0.00001 1.94917 A20 1.97723 0.00001 0.00001 0.00003 0.00003 1.97726 A21 1.86020 -0.00001 0.00001 -0.00001 0.00000 1.86020 A22 1.93115 0.00000 0.00001 0.00003 0.00004 1.93119 A23 1.84375 0.00000 -0.00002 -0.00003 -0.00004 1.84370 A24 1.89517 0.00000 0.00001 -0.00004 -0.00003 1.89513 A25 1.91476 0.00000 0.00003 0.00000 0.00003 1.91479 A26 1.93004 0.00000 -0.00001 0.00001 0.00001 1.93005 A27 1.92358 0.00000 0.00001 -0.00001 0.00000 1.92358 A28 1.89490 0.00000 -0.00001 0.00000 -0.00001 1.89488 A29 1.89585 0.00000 -0.00001 0.00000 -0.00001 1.89584 A30 1.90412 0.00000 -0.00001 -0.00001 -0.00002 1.90411 A31 1.89178 0.00001 0.00004 -0.00001 0.00003 1.89181 A32 1.77501 0.00001 0.00001 0.00005 0.00006 1.77507 A33 1.95601 -0.00001 0.00001 -0.00003 -0.00002 1.95599 D1 -1.00488 0.00000 -0.00024 -0.00022 -0.00046 -1.00533 D2 1.14679 -0.00001 -0.00023 -0.00027 -0.00050 1.14629 D3 -3.09017 -0.00001 -0.00026 -0.00026 -0.00052 -3.09069 D4 -3.09853 0.00000 -0.00020 -0.00020 -0.00040 -3.09893 D5 -0.94686 0.00000 -0.00019 -0.00025 -0.00044 -0.94730 D6 1.09936 0.00000 -0.00022 -0.00024 -0.00046 1.09890 D7 1.07276 0.00000 -0.00017 -0.00018 -0.00035 1.07241 D8 -3.05876 0.00000 -0.00016 -0.00023 -0.00039 -3.05915 D9 -1.01253 0.00000 -0.00020 -0.00022 -0.00042 -1.01295 D10 3.04447 0.00000 -0.00091 -0.00003 -0.00094 3.04354 D11 1.01621 0.00000 -0.00093 -0.00004 -0.00096 1.01525 D12 -1.13301 0.00000 -0.00100 -0.00006 -0.00106 -1.13407 D13 -1.07938 0.00000 -0.00086 -0.00010 -0.00096 -1.08034 D14 -3.10765 -0.00001 -0.00088 -0.00010 -0.00099 -3.10863 D15 1.02632 0.00000 -0.00096 -0.00013 -0.00109 1.02523 D16 0.91446 0.00000 -0.00088 -0.00003 -0.00091 0.91355 D17 -1.11381 0.00000 -0.00090 -0.00004 -0.00093 -1.11474 D18 3.02016 0.00000 -0.00097 -0.00006 -0.00103 3.01913 D19 1.20865 0.00001 -0.00003 -0.00006 -0.00009 1.20856 D20 -0.89914 0.00000 -0.00008 -0.00006 -0.00015 -0.89928 D21 -2.91028 -0.00001 -0.00007 -0.00010 -0.00017 -2.91046 D22 -0.58434 0.00000 -0.00077 0.00015 -0.00062 -0.58496 D23 -2.77902 0.00000 -0.00077 0.00007 -0.00070 -2.77972 D24 1.42106 -0.00001 -0.00079 0.00012 -0.00068 1.42038 D25 1.51856 0.00000 -0.00081 0.00010 -0.00071 1.51785 D26 -0.67613 0.00000 -0.00082 0.00003 -0.00079 -0.67692 D27 -2.75923 0.00000 -0.00084 0.00007 -0.00077 -2.76000 D28 -2.74478 0.00000 -0.00084 0.00011 -0.00073 -2.74550 D29 1.34373 0.00000 -0.00084 0.00003 -0.00081 1.34292 D30 -0.73938 0.00000 -0.00086 0.00008 -0.00078 -0.74016 D31 1.15989 0.00000 -0.00011 -0.00004 -0.00015 1.15974 D32 -0.92973 0.00000 -0.00011 -0.00005 -0.00016 -0.92988 D33 -3.03653 0.00000 -0.00010 -0.00004 -0.00014 -3.03667 D34 -1.04439 0.00000 -0.00009 -0.00011 -0.00020 -1.04459 D35 -3.13401 0.00000 -0.00010 -0.00011 -0.00021 -3.13422 D36 1.04237 0.00000 -0.00008 -0.00011 -0.00020 1.04218 D37 -3.06037 0.00000 -0.00008 -0.00007 -0.00015 -3.06052 D38 1.13319 0.00000 -0.00009 -0.00007 -0.00016 1.13304 D39 -0.97361 0.00000 -0.00007 -0.00007 -0.00014 -0.97375 D40 -2.82869 0.00000 -0.00007 -0.00001 -0.00007 -2.82876 D41 -0.75312 0.00000 -0.00009 -0.00001 -0.00010 -0.75321 D42 1.31883 0.00000 -0.00008 -0.00001 -0.00009 1.31874 D43 -1.91424 0.00000 -0.00011 0.00032 0.00021 -1.91404 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003744 0.001800 NO RMS Displacement 0.000925 0.001200 YES Predicted change in Energy=-8.827912D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.309667 1.958883 -0.285367 2 6 0 -1.156593 1.456245 0.178754 3 1 0 -1.078248 1.585617 1.258633 4 1 0 -2.064607 1.939889 -0.177849 5 6 0 -1.173911 -0.016443 -0.183218 6 1 0 -1.208923 -0.131398 -1.271701 7 6 0 -0.002494 -0.823673 0.364207 8 1 0 -0.178760 -1.872646 0.125405 9 1 0 0.027595 -0.747384 1.453912 10 6 0 1.355610 -0.433983 -0.191524 11 1 0 1.287589 -0.108556 -1.230610 12 6 0 2.398810 -1.520726 -0.039581 13 1 0 2.131857 -2.375562 -0.659877 14 1 0 2.460649 -1.850355 0.997820 15 1 0 3.373302 -1.153224 -0.355080 16 8 0 -2.312803 -0.683781 0.359115 17 8 0 -3.472281 -0.217893 -0.321211 18 1 0 -3.904809 0.301601 0.363511 19 8 0 1.793387 0.741047 0.561783 20 8 0 2.741810 1.386401 -0.048096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088732 0.000000 3 H 1.764648 1.090419 0.000000 4 H 1.758334 1.088837 1.778172 0.000000 5 C 2.158533 1.516619 2.157471 2.149558 0.000000 6 H 2.480079 2.151086 3.060687 2.493780 1.095096 7 C 2.873833 2.562102 2.786022 3.490474 1.524307 8 H 3.855708 3.469945 3.748715 4.264247 2.128630 9 H 3.234612 2.807901 2.589192 3.776425 2.158260 10 C 2.916807 3.165633 3.479282 4.163333 2.563764 11 H 2.778312 3.226288 3.829326 4.067143 2.676658 12 C 4.416326 4.642297 4.839902 5.649519 3.879153 13 H 4.988859 5.118589 5.447604 6.038690 4.089101 14 H 4.881753 4.968794 4.939404 6.018811 4.238881 15 H 4.822274 5.254927 5.470065 6.258563 4.690304 16 O 3.378104 2.439070 2.735585 2.689530 1.427075 17 O 3.839502 2.900882 3.388207 2.580334 2.311305 18 H 4.011568 2.986642 3.231004 2.522578 2.803190 19 O 2.573639 3.059510 3.073302 4.107115 3.151773 20 O 3.113767 3.905623 4.042286 4.839921 4.161622 6 7 8 9 10 6 H 0.000000 7 C 2.147303 0.000000 8 H 2.458675 1.090157 0.000000 9 H 3.055713 1.092786 1.753205 0.000000 10 C 2.799137 1.518268 2.127083 2.137592 0.000000 11 H 2.496955 2.172360 2.664764 3.033536 1.090977 12 C 4.057596 2.532822 2.606709 2.907101 1.514055 13 H 4.070799 2.830647 2.491694 3.398086 2.142812 14 H 4.644491 2.742738 2.779943 2.710040 2.154474 15 H 4.783420 3.467272 3.655896 3.825037 2.148287 16 O 2.045297 2.314547 2.454010 2.584587 3.717910 17 O 2.456360 3.588341 3.712810 3.959868 4.834465 18 H 3.182642 4.061319 4.320589 4.213448 5.340520 19 O 3.624457 2.390098 3.303207 2.475750 1.462811 20 O 4.405589 3.547622 4.379637 3.765107 2.292580 11 12 13 14 15 11 H 0.000000 12 C 2.155826 0.000000 13 H 2.485526 1.089392 0.000000 14 H 3.061998 1.090266 1.769719 0.000000 15 H 2.491602 1.088224 1.768671 1.774617 0.000000 16 O 3.977554 4.801951 4.863689 4.955268 5.749978 17 O 4.847198 6.020498 6.014698 6.293205 6.909269 18 H 5.447059 6.574114 6.682504 6.749246 7.456795 19 O 2.047029 2.417394 3.364560 2.711224 2.631545 20 O 2.397498 2.927304 3.859881 3.413149 2.634903 16 17 18 19 20 16 O 0.000000 17 O 1.422773 0.000000 18 H 1.872293 0.962185 0.000000 19 O 4.351092 5.424620 5.718554 0.000000 20 O 5.477280 6.423651 6.747130 1.299208 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.273349 1.958688 -0.424060 2 6 0 -1.120469 1.485503 0.069724 3 1 0 -1.023977 1.651348 1.143129 4 1 0 -2.026561 1.970114 -0.290436 5 6 0 -1.164831 0.001492 -0.239917 6 1 0 -1.217917 -0.150907 -1.323057 7 6 0 0.002735 -0.803797 0.318483 8 1 0 -0.192472 -1.857682 0.119325 9 1 0 0.050351 -0.689920 1.404276 10 6 0 1.357882 -0.454444 -0.270302 11 1 0 1.278997 -0.164552 -1.319097 12 6 0 2.387204 -1.550924 -0.095400 13 1 0 2.098430 -2.422774 -0.681287 14 1 0 2.459822 -1.844980 0.951948 15 1 0 3.362117 -1.209517 -0.437769 16 8 0 -2.305089 -0.629106 0.342063 17 8 0 -3.467727 -0.169738 -0.337304 18 1 0 -3.882227 0.379887 0.334932 19 8 0 1.824141 0.739424 0.434748 20 8 0 2.772632 1.348584 -0.211185 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2833244 0.7884159 0.6679495 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 490.4253642230 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 490.4134482068 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.44D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r036.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000009 -0.000020 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) = -497.864389762 A.U. after 11 cycles NFock= 11 Conv=0.81D-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 -0.000003996 0.000000618 0.000000321 2 6 0.000000202 0.000001424 -0.000001667 3 1 -0.000000166 -0.000000305 0.000000998 4 1 0.000000058 0.000001074 0.000000003 5 6 -0.000001262 -0.000003233 0.000003252 6 1 -0.000001097 -0.000000927 -0.000000188 7 6 0.000001712 0.000001409 -0.000000912 8 1 0.000000438 -0.000001516 0.000000796 9 1 0.000000368 0.000000284 -0.000000554 10 6 -0.000004264 -0.000010997 -0.000006322 11 1 0.000000110 0.000002091 0.000000700 12 6 -0.000000118 0.000002046 -0.000001154 13 1 0.000000563 -0.000000238 -0.000000298 14 1 0.000000379 0.000000750 -0.000000538 15 1 0.000000047 0.000000879 -0.000000532 16 8 -0.000000479 0.000003128 -0.000004708 17 8 0.000004233 -0.000004051 0.000002461 18 1 -0.000000772 -0.000000193 0.000002204 19 8 0.000003479 0.000006786 0.000007872 20 8 0.000000563 0.000000974 -0.000001735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010997 RMS 0.000002745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010320 RMS 0.000001876 Search for a local minimum. Step number 11 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 3 4 5 6 7 8 9 10 11 DE= -1.34D-08 DEPred=-8.83D-09 R= 1.51D+00 Trust test= 1.51D+00 RLast= 3.97D-03 DXMaxT set to 8.43D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00144 0.00357 0.00443 0.00454 0.00640 Eigenvalues --- 0.00753 0.01124 0.03532 0.03805 0.04170 Eigenvalues --- 0.04783 0.05097 0.05294 0.05619 0.05666 Eigenvalues --- 0.05674 0.05783 0.07798 0.07917 0.08662 Eigenvalues --- 0.12603 0.15588 0.15968 0.15999 0.16013 Eigenvalues --- 0.16044 0.16120 0.16582 0.16741 0.17454 Eigenvalues --- 0.19234 0.20682 0.25038 0.26533 0.28401 Eigenvalues --- 0.28911 0.29414 0.30838 0.31554 0.33778 Eigenvalues --- 0.33914 0.34030 0.34061 0.34151 0.34176 Eigenvalues --- 0.34265 0.34334 0.34485 0.35366 0.36913 Eigenvalues --- 0.39175 0.43467 0.53323 0.57288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-7.22962543D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.98096 0.11453 -0.06682 -0.02882 0.00015 Iteration 1 RMS(Cart)= 0.00033020 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05741 0.00000 0.00000 0.00000 0.00000 2.05740 R2 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R3 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R4 2.86599 0.00000 0.00000 0.00001 0.00001 2.86601 R5 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 R6 2.88052 0.00000 0.00000 0.00000 0.00000 2.88052 R7 2.69678 0.00000 -0.00001 -0.00001 -0.00002 2.69676 R8 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R9 2.06507 0.00000 0.00000 0.00000 0.00000 2.06506 R10 2.86911 0.00000 0.00001 -0.00001 0.00000 2.86911 R11 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R12 2.86115 0.00000 -0.00001 0.00000 -0.00001 2.86114 R13 2.76431 0.00001 0.00002 0.00003 0.00005 2.76436 R14 2.05865 0.00000 0.00000 0.00000 0.00000 2.05866 R15 2.06030 0.00000 0.00000 0.00000 0.00000 2.06031 R16 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R17 2.68865 -0.00001 0.00000 -0.00001 -0.00001 2.68864 R18 1.81827 0.00000 0.00000 0.00000 0.00000 1.81827 R19 2.45515 0.00000 -0.00001 0.00000 -0.00001 2.45514 A1 1.88758 0.00000 0.00000 0.00000 0.00000 1.88758 A2 1.87972 0.00000 -0.00001 -0.00001 -0.00002 1.87970 A3 1.93418 0.00000 0.00000 0.00001 0.00001 1.93419 A4 1.90875 0.00000 0.00000 0.00000 0.00000 1.90875 A5 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A6 1.92157 0.00000 0.00000 0.00001 0.00000 1.92158 A7 1.91721 0.00000 0.00000 0.00000 0.00000 1.91721 A8 2.00396 0.00001 0.00000 0.00000 0.00000 2.00396 A9 1.95249 0.00000 0.00000 0.00001 0.00001 1.95250 A10 1.90280 0.00000 -0.00001 0.00000 -0.00001 1.90279 A11 1.87877 0.00000 0.00000 0.00000 0.00000 1.87877 A12 1.80203 0.00000 0.00001 -0.00002 0.00000 1.80203 A13 1.88246 0.00000 0.00001 0.00001 0.00002 1.88248 A14 1.92017 0.00000 0.00000 -0.00001 -0.00001 1.92016 A15 2.00429 0.00001 -0.00002 0.00001 -0.00002 2.00428 A16 1.86509 0.00000 0.00000 -0.00001 -0.00001 1.86508 A17 1.88749 0.00000 0.00003 0.00000 0.00004 1.88752 A18 1.89911 0.00000 -0.00001 0.00000 -0.00002 1.89909 A19 1.94917 0.00000 0.00001 0.00001 0.00002 1.94919 A20 1.97726 0.00000 0.00001 0.00001 0.00002 1.97728 A21 1.86020 0.00000 -0.00001 -0.00002 -0.00003 1.86017 A22 1.93119 0.00000 0.00000 0.00001 0.00001 1.93120 A23 1.84370 0.00000 -0.00001 -0.00001 -0.00002 1.84368 A24 1.89513 0.00000 -0.00001 0.00000 -0.00001 1.89512 A25 1.91479 0.00000 0.00000 0.00001 0.00001 1.91479 A26 1.93005 0.00000 0.00000 0.00000 -0.00001 1.93005 A27 1.92358 0.00000 0.00000 0.00000 0.00000 1.92358 A28 1.89488 0.00000 0.00000 0.00000 -0.00001 1.89488 A29 1.89584 0.00000 0.00000 0.00000 0.00000 1.89585 A30 1.90411 0.00000 0.00000 0.00000 0.00000 1.90411 A31 1.89181 0.00000 0.00000 0.00001 0.00001 1.89182 A32 1.77507 0.00000 0.00000 0.00000 -0.00001 1.77506 A33 1.95599 0.00000 0.00001 -0.00002 0.00000 1.95598 D1 -1.00533 0.00000 0.00008 -0.00005 0.00003 -1.00531 D2 1.14629 0.00000 0.00006 -0.00004 0.00002 1.14631 D3 -3.09069 0.00000 0.00008 -0.00005 0.00002 -3.09067 D4 -3.09893 0.00000 0.00007 -0.00005 0.00002 -3.09891 D5 -0.94730 0.00000 0.00006 -0.00005 0.00001 -0.94729 D6 1.09890 0.00000 0.00007 -0.00006 0.00002 1.09892 D7 1.07241 0.00000 0.00007 -0.00006 0.00001 1.07242 D8 -3.05915 0.00000 0.00006 -0.00005 0.00000 -3.05915 D9 -1.01295 0.00000 0.00007 -0.00006 0.00001 -1.01294 D10 3.04354 0.00000 0.00032 -0.00005 0.00027 3.04381 D11 1.01525 0.00000 0.00032 -0.00005 0.00028 1.01552 D12 -1.13407 0.00000 0.00036 -0.00004 0.00032 -1.13375 D13 -1.08034 0.00000 0.00031 -0.00005 0.00027 -1.08007 D14 -3.10863 0.00000 0.00031 -0.00004 0.00027 -3.10837 D15 1.02523 0.00000 0.00035 -0.00003 0.00031 1.02555 D16 0.91355 0.00000 0.00032 -0.00006 0.00026 0.91381 D17 -1.11474 0.00000 0.00031 -0.00005 0.00026 -1.11448 D18 3.01913 0.00000 0.00035 -0.00004 0.00031 3.01943 D19 1.20856 0.00000 0.00002 0.00001 0.00003 1.20859 D20 -0.89928 0.00000 0.00003 0.00000 0.00003 -0.89926 D21 -2.91046 0.00000 0.00003 0.00001 0.00004 -2.91042 D22 -0.58496 0.00000 0.00027 0.00010 0.00037 -0.58459 D23 -2.77972 0.00000 0.00025 0.00007 0.00032 -2.77940 D24 1.42038 0.00000 0.00027 0.00008 0.00035 1.42073 D25 1.51785 0.00000 0.00029 0.00012 0.00041 1.51826 D26 -0.67692 0.00000 0.00027 0.00009 0.00036 -0.67655 D27 -2.76000 0.00000 0.00029 0.00010 0.00038 -2.75961 D28 -2.74550 0.00000 0.00030 0.00011 0.00041 -2.74509 D29 1.34292 0.00000 0.00028 0.00008 0.00036 1.34328 D30 -0.74016 0.00000 0.00030 0.00009 0.00039 -0.73978 D31 1.15974 0.00000 0.00000 0.00000 0.00000 1.15974 D32 -0.92988 0.00000 0.00001 0.00000 0.00001 -0.92988 D33 -3.03667 0.00000 0.00001 0.00000 0.00001 -3.03666 D34 -1.04459 0.00000 -0.00002 -0.00003 -0.00005 -1.04464 D35 -3.13422 0.00000 -0.00002 -0.00003 -0.00004 -3.13426 D36 1.04218 0.00000 -0.00002 -0.00002 -0.00004 1.04214 D37 -3.06052 0.00000 -0.00001 -0.00002 -0.00003 -3.06055 D38 1.13304 0.00000 0.00000 -0.00002 -0.00002 1.13301 D39 -0.97375 0.00000 0.00000 -0.00001 -0.00002 -0.97377 D40 -2.82876 0.00000 0.00003 0.00004 0.00006 -2.82870 D41 -0.75321 0.00000 0.00003 0.00003 0.00006 -0.75315 D42 1.31874 0.00000 0.00002 0.00004 0.00006 1.31880 D43 -1.91404 0.00000 0.00004 -0.00007 -0.00004 -1.91407 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001335 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-2.188712D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5166 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0951 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5243 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4271 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0902 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0928 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5183 -DE/DX = 0.0 ! ! R11 R(10,11) 1.091 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5141 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4628 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0894 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0903 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0882 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4228 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9622 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2992 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.1502 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.7 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8203 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.3635 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6336 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0981 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.848 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.8184 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.8694 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.0226 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.6458 -DE/DX = 0.0 ! ! A12 A(7,5,16) 103.2488 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.8569 -DE/DX = 0.0 ! ! A14 A(5,7,9) 110.0175 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.8375 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.8616 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.145 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.8111 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.6792 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.2888 -DE/DX = 0.0 ! ! A21 A(7,10,19) 106.5814 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.6491 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.6363 -DE/DX = 0.0 ! ! A24 A(12,10,19) 108.5832 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.7091 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.5839 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2129 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.5689 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.6238 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.0973 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.3928 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.7038 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.0698 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -57.6014 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 65.6777 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -177.0836 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -177.5554 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -54.2763 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 62.9625 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.4444 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -175.2765 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -58.0377 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 174.382 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 58.1693 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -64.9776 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -61.8989 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -178.1115 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 58.7415 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 52.3427 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -63.87 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 172.9831 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 69.2452 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -51.5251 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -166.7569 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -33.5157 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -159.2663 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 81.382 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 86.9662 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -38.7844 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -158.1362 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -157.3058 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 76.9436 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -42.4081 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 66.4482 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -53.2785 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -173.9885 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -59.8508 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) -179.5775 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 59.7125 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -175.3551 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 64.9182 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -55.7919 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -162.0762 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -43.156 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 75.5581 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -109.6663 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.309667 1.958883 -0.285367 2 6 0 -1.156593 1.456245 0.178754 3 1 0 -1.078248 1.585617 1.258633 4 1 0 -2.064607 1.939889 -0.177849 5 6 0 -1.173911 -0.016443 -0.183218 6 1 0 -1.208923 -0.131398 -1.271701 7 6 0 -0.002494 -0.823673 0.364207 8 1 0 -0.178760 -1.872646 0.125405 9 1 0 0.027595 -0.747384 1.453912 10 6 0 1.355610 -0.433983 -0.191524 11 1 0 1.287589 -0.108556 -1.230610 12 6 0 2.398810 -1.520726 -0.039581 13 1 0 2.131857 -2.375562 -0.659877 14 1 0 2.460649 -1.850355 0.997820 15 1 0 3.373302 -1.153224 -0.355080 16 8 0 -2.312803 -0.683781 0.359115 17 8 0 -3.472281 -0.217893 -0.321211 18 1 0 -3.904809 0.301601 0.363511 19 8 0 1.793387 0.741047 0.561783 20 8 0 2.741810 1.386401 -0.048096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088732 0.000000 3 H 1.764648 1.090419 0.000000 4 H 1.758334 1.088837 1.778172 0.000000 5 C 2.158533 1.516619 2.157471 2.149558 0.000000 6 H 2.480079 2.151086 3.060687 2.493780 1.095096 7 C 2.873833 2.562102 2.786022 3.490474 1.524307 8 H 3.855708 3.469945 3.748715 4.264247 2.128630 9 H 3.234612 2.807901 2.589192 3.776425 2.158260 10 C 2.916807 3.165633 3.479282 4.163333 2.563764 11 H 2.778312 3.226288 3.829326 4.067143 2.676658 12 C 4.416326 4.642297 4.839902 5.649519 3.879153 13 H 4.988859 5.118589 5.447604 6.038690 4.089101 14 H 4.881753 4.968794 4.939404 6.018811 4.238881 15 H 4.822274 5.254927 5.470065 6.258563 4.690304 16 O 3.378104 2.439070 2.735585 2.689530 1.427075 17 O 3.839502 2.900882 3.388207 2.580334 2.311305 18 H 4.011568 2.986642 3.231004 2.522578 2.803190 19 O 2.573639 3.059510 3.073302 4.107115 3.151773 20 O 3.113767 3.905623 4.042286 4.839921 4.161622 6 7 8 9 10 6 H 0.000000 7 C 2.147303 0.000000 8 H 2.458675 1.090157 0.000000 9 H 3.055713 1.092786 1.753205 0.000000 10 C 2.799137 1.518268 2.127083 2.137592 0.000000 11 H 2.496955 2.172360 2.664764 3.033536 1.090977 12 C 4.057596 2.532822 2.606709 2.907101 1.514055 13 H 4.070799 2.830647 2.491694 3.398086 2.142812 14 H 4.644491 2.742738 2.779943 2.710040 2.154474 15 H 4.783420 3.467272 3.655896 3.825037 2.148287 16 O 2.045297 2.314547 2.454010 2.584587 3.717910 17 O 2.456360 3.588341 3.712810 3.959868 4.834465 18 H 3.182642 4.061319 4.320589 4.213448 5.340520 19 O 3.624457 2.390098 3.303207 2.475750 1.462811 20 O 4.405589 3.547622 4.379637 3.765107 2.292580 11 12 13 14 15 11 H 0.000000 12 C 2.155826 0.000000 13 H 2.485526 1.089392 0.000000 14 H 3.061998 1.090266 1.769719 0.000000 15 H 2.491602 1.088224 1.768671 1.774617 0.000000 16 O 3.977554 4.801951 4.863689 4.955268 5.749978 17 O 4.847198 6.020498 6.014698 6.293205 6.909269 18 H 5.447059 6.574114 6.682504 6.749246 7.456795 19 O 2.047029 2.417394 3.364560 2.711224 2.631545 20 O 2.397498 2.927304 3.859881 3.413149 2.634903 16 17 18 19 20 16 O 0.000000 17 O 1.422773 0.000000 18 H 1.872293 0.962185 0.000000 19 O 4.351092 5.424620 5.718554 0.000000 20 O 5.477280 6.423651 6.747130 1.299208 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.273349 1.958688 -0.424060 2 6 0 -1.120469 1.485503 0.069724 3 1 0 -1.023977 1.651348 1.143129 4 1 0 -2.026561 1.970114 -0.290436 5 6 0 -1.164831 0.001492 -0.239917 6 1 0 -1.217917 -0.150907 -1.323057 7 6 0 0.002735 -0.803797 0.318483 8 1 0 -0.192472 -1.857682 0.119325 9 1 0 0.050351 -0.689920 1.404276 10 6 0 1.357882 -0.454444 -0.270302 11 1 0 1.278997 -0.164552 -1.319097 12 6 0 2.387204 -1.550924 -0.095400 13 1 0 2.098430 -2.422774 -0.681287 14 1 0 2.459822 -1.844980 0.951948 15 1 0 3.362117 -1.209517 -0.437769 16 8 0 -2.305089 -0.629106 0.342063 17 8 0 -3.467727 -0.169738 -0.337304 18 1 0 -3.882227 0.379887 0.334932 19 8 0 1.824141 0.739424 0.434748 20 8 0 2.772632 1.348584 -0.211185 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2833244 0.7884159 0.6679495 ********************************************************************** 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 -- -19.37587 -19.32443 -19.31700 -19.31481 -10.36535 Alpha occ. eigenvalues -- -10.35153 -10.30508 -10.29440 -10.28081 -1.31155 Alpha occ. eigenvalues -- -1.24161 -1.02876 -0.99690 -0.88845 -0.85765 Alpha occ. eigenvalues -- -0.80589 -0.72168 -0.69260 -0.64513 -0.62739 Alpha occ. eigenvalues -- -0.60490 -0.58232 -0.57092 -0.55686 -0.54537 Alpha occ. eigenvalues -- -0.51812 -0.49736 -0.49118 -0.48361 -0.47340 Alpha occ. eigenvalues -- -0.45467 -0.44569 -0.43029 -0.39681 -0.37093 Alpha occ. eigenvalues -- -0.36651 -0.35988 Alpha virt. eigenvalues -- 0.03011 0.03239 0.03738 0.04436 0.05145 Alpha virt. eigenvalues -- 0.05548 0.05611 0.06457 0.07255 0.07623 Alpha virt. eigenvalues -- 0.08178 0.09449 0.10607 0.10709 0.11329 Alpha virt. eigenvalues -- 0.11590 0.12046 0.12544 0.12888 0.13199 Alpha virt. eigenvalues -- 0.13259 0.13932 0.14418 0.14747 0.15124 Alpha virt. eigenvalues -- 0.15140 0.15533 0.16476 0.17150 0.17328 Alpha virt. eigenvalues -- 0.18543 0.18816 0.18989 0.19935 0.20509 Alpha virt. eigenvalues -- 0.20979 0.21762 0.21898 0.22272 0.22714 Alpha virt. eigenvalues -- 0.23809 0.23847 0.24228 0.24530 0.25360 Alpha virt. eigenvalues -- 0.25971 0.26308 0.26487 0.27364 0.28179 Alpha virt. eigenvalues -- 0.28514 0.29000 0.29530 0.30067 0.30492 Alpha virt. eigenvalues -- 0.30945 0.31459 0.32138 0.32447 0.33098 Alpha virt. eigenvalues -- 0.33407 0.34218 0.34346 0.34763 0.35011 Alpha virt. eigenvalues -- 0.35480 0.35933 0.36980 0.37117 0.37468 Alpha virt. eigenvalues -- 0.38465 0.38596 0.38761 0.39486 0.40125 Alpha virt. eigenvalues -- 0.40913 0.41435 0.41481 0.41636 0.42394 Alpha virt. eigenvalues -- 0.42833 0.43291 0.43385 0.44315 0.44770 Alpha virt. eigenvalues -- 0.44955 0.45218 0.46256 0.46476 0.47082 Alpha virt. eigenvalues -- 0.47349 0.48149 0.48573 0.49174 0.49872 Alpha virt. eigenvalues -- 0.49980 0.51186 0.51364 0.51715 0.52385 Alpha virt. eigenvalues -- 0.52994 0.53677 0.54074 0.54665 0.55126 Alpha virt. eigenvalues -- 0.56108 0.56386 0.56856 0.57506 0.58143 Alpha virt. eigenvalues -- 0.58891 0.59666 0.60627 0.60796 0.61670 Alpha virt. eigenvalues -- 0.62540 0.62915 0.63435 0.64059 0.64798 Alpha virt. eigenvalues -- 0.65001 0.65912 0.67380 0.67910 0.68971 Alpha virt. eigenvalues -- 0.70515 0.70795 0.71051 0.72419 0.72983 Alpha virt. eigenvalues -- 0.73647 0.74176 0.74503 0.76296 0.76757 Alpha virt. eigenvalues -- 0.77334 0.77465 0.78076 0.78478 0.79458 Alpha virt. eigenvalues -- 0.80439 0.80817 0.81241 0.82437 0.82754 Alpha virt. eigenvalues -- 0.83464 0.84477 0.84718 0.84929 0.85807 Alpha virt. eigenvalues -- 0.86032 0.86822 0.87731 0.88256 0.88587 Alpha virt. eigenvalues -- 0.89329 0.89992 0.90449 0.91604 0.91981 Alpha virt. eigenvalues -- 0.92781 0.93241 0.93540 0.94191 0.94500 Alpha virt. eigenvalues -- 0.94883 0.95847 0.96619 0.97320 0.97880 Alpha virt. eigenvalues -- 0.98454 0.99544 0.99944 1.00366 1.01140 Alpha virt. eigenvalues -- 1.01717 1.02285 1.02989 1.03503 1.03904 Alpha virt. eigenvalues -- 1.04566 1.04857 1.05167 1.05616 1.06764 Alpha virt. eigenvalues -- 1.07078 1.08003 1.08202 1.08859 1.09485 Alpha virt. eigenvalues -- 1.10491 1.11808 1.12554 1.13163 1.13737 Alpha virt. eigenvalues -- 1.14767 1.15884 1.16015 1.16987 1.17545 Alpha virt. eigenvalues -- 1.18770 1.19424 1.19830 1.20958 1.21948 Alpha virt. eigenvalues -- 1.22472 1.22878 1.23542 1.24266 1.25921 Alpha virt. eigenvalues -- 1.26611 1.27632 1.27800 1.28475 1.28969 Alpha virt. eigenvalues -- 1.29758 1.30553 1.31252 1.32576 1.33579 Alpha virt. eigenvalues -- 1.34079 1.35270 1.35949 1.37536 1.37644 Alpha virt. eigenvalues -- 1.38687 1.40132 1.40260 1.40981 1.42260 Alpha virt. eigenvalues -- 1.43598 1.43833 1.44109 1.44785 1.46255 Alpha virt. eigenvalues -- 1.47180 1.47499 1.48620 1.48891 1.49340 Alpha virt. eigenvalues -- 1.50546 1.50887 1.52215 1.53025 1.53737 Alpha virt. eigenvalues -- 1.55079 1.55208 1.55884 1.57083 1.57304 Alpha virt. eigenvalues -- 1.57832 1.58368 1.58684 1.60596 1.61086 Alpha virt. eigenvalues -- 1.61817 1.62506 1.63535 1.64523 1.64883 Alpha virt. eigenvalues -- 1.64969 1.65490 1.66457 1.67328 1.67869 Alpha virt. eigenvalues -- 1.68694 1.69932 1.70142 1.70791 1.71992 Alpha virt. eigenvalues -- 1.73114 1.73373 1.74432 1.75208 1.76672 Alpha virt. eigenvalues -- 1.77241 1.78499 1.79360 1.80536 1.80585 Alpha virt. eigenvalues -- 1.81142 1.82030 1.83306 1.84258 1.84855 Alpha virt. eigenvalues -- 1.86115 1.86469 1.87129 1.88365 1.89167 Alpha virt. eigenvalues -- 1.90270 1.91003 1.92394 1.93342 1.94179 Alpha virt. eigenvalues -- 1.95056 1.96097 1.97686 1.98005 1.98112 Alpha virt. eigenvalues -- 2.00020 2.01017 2.03689 2.03880 2.05373 Alpha virt. eigenvalues -- 2.06301 2.06791 2.08607 2.08939 2.09885 Alpha virt. eigenvalues -- 2.11120 2.12348 2.12683 2.13796 2.13959 Alpha virt. eigenvalues -- 2.14893 2.16235 2.17563 2.18539 2.19221 Alpha virt. eigenvalues -- 2.20041 2.21229 2.22237 2.22754 2.24628 Alpha virt. eigenvalues -- 2.25243 2.26684 2.27367 2.27968 2.30172 Alpha virt. eigenvalues -- 2.31404 2.31974 2.33571 2.33995 2.36138 Alpha virt. eigenvalues -- 2.36294 2.37756 2.39830 2.40195 2.40906 Alpha virt. eigenvalues -- 2.43067 2.44122 2.45707 2.47232 2.48182 Alpha virt. eigenvalues -- 2.49152 2.49502 2.51405 2.52389 2.53840 Alpha virt. eigenvalues -- 2.56299 2.57624 2.58736 2.62233 2.62902 Alpha virt. eigenvalues -- 2.65556 2.66592 2.68179 2.70089 2.71072 Alpha virt. eigenvalues -- 2.71664 2.73787 2.76173 2.77150 2.79326 Alpha virt. eigenvalues -- 2.80888 2.82782 2.85066 2.87312 2.88524 Alpha virt. eigenvalues -- 2.91821 2.92522 2.95072 2.96560 2.98683 Alpha virt. eigenvalues -- 3.01326 3.02916 3.04787 3.05558 3.08219 Alpha virt. eigenvalues -- 3.10451 3.13531 3.15747 3.18429 3.18992 Alpha virt. eigenvalues -- 3.21854 3.22571 3.25044 3.25378 3.26168 Alpha virt. eigenvalues -- 3.28245 3.29174 3.29923 3.31579 3.34813 Alpha virt. eigenvalues -- 3.37094 3.37638 3.39334 3.40011 3.42072 Alpha virt. eigenvalues -- 3.42782 3.45427 3.46227 3.46814 3.47761 Alpha virt. eigenvalues -- 3.49089 3.49958 3.52252 3.52590 3.54606 Alpha virt. eigenvalues -- 3.56536 3.57769 3.58300 3.60046 3.61315 Alpha virt. eigenvalues -- 3.61500 3.61927 3.64727 3.65574 3.67388 Alpha virt. eigenvalues -- 3.67755 3.69225 3.71371 3.73290 3.73990 Alpha virt. eigenvalues -- 3.75168 3.76771 3.77435 3.78899 3.79686 Alpha virt. eigenvalues -- 3.80052 3.81724 3.83754 3.84562 3.86478 Alpha virt. eigenvalues -- 3.87545 3.89062 3.90485 3.93038 3.93683 Alpha virt. eigenvalues -- 3.95010 3.96510 3.97173 3.98416 3.98622 Alpha virt. eigenvalues -- 3.99857 4.02708 4.04626 4.06173 4.06626 Alpha virt. eigenvalues -- 4.08227 4.08739 4.10023 4.10490 4.11492 Alpha virt. eigenvalues -- 4.12772 4.14520 4.15780 4.16503 4.18394 Alpha virt. eigenvalues -- 4.20648 4.21117 4.24003 4.24418 4.28102 Alpha virt. eigenvalues -- 4.29023 4.30816 4.31625 4.34594 4.35343 Alpha virt. eigenvalues -- 4.35886 4.36592 4.39127 4.39496 4.40785 Alpha virt. eigenvalues -- 4.42508 4.43726 4.45511 4.46969 4.49991 Alpha virt. eigenvalues -- 4.51236 4.53583 4.53914 4.56723 4.57608 Alpha virt. eigenvalues -- 4.58475 4.59959 4.61548 4.63194 4.63643 Alpha virt. eigenvalues -- 4.64274 4.65320 4.67043 4.69573 4.70613 Alpha virt. eigenvalues -- 4.72697 4.73477 4.74386 4.76295 4.78332 Alpha virt. eigenvalues -- 4.79530 4.83561 4.85298 4.86699 4.89521 Alpha virt. eigenvalues -- 4.90977 4.92588 4.94516 4.95819 4.96360 Alpha virt. eigenvalues -- 4.97970 4.99397 5.01229 5.01955 5.02960 Alpha virt. eigenvalues -- 5.05498 5.07994 5.08426 5.10343 5.12304 Alpha virt. eigenvalues -- 5.13672 5.15065 5.16635 5.17911 5.18275 Alpha virt. eigenvalues -- 5.21240 5.21922 5.22998 5.24336 5.26083 Alpha virt. eigenvalues -- 5.26910 5.27340 5.29804 5.32736 5.36434 Alpha virt. eigenvalues -- 5.38857 5.40699 5.43007 5.44074 5.48273 Alpha virt. eigenvalues -- 5.50749 5.51987 5.55151 5.57852 5.58469 Alpha virt. eigenvalues -- 5.61149 5.64537 5.65937 5.68148 5.69838 Alpha virt. eigenvalues -- 5.78527 5.80388 5.83027 5.85929 5.88065 Alpha virt. eigenvalues -- 5.89839 5.92707 5.93999 5.95478 5.97454 Alpha virt. eigenvalues -- 5.99285 6.02240 6.03905 6.09416 6.10675 Alpha virt. eigenvalues -- 6.15890 6.21383 6.23708 6.25183 6.27062 Alpha virt. eigenvalues -- 6.29266 6.31767 6.37786 6.39378 6.41977 Alpha virt. eigenvalues -- 6.42680 6.44562 6.49257 6.50001 6.54419 Alpha virt. eigenvalues -- 6.54698 6.57514 6.62648 6.63840 6.65947 Alpha virt. eigenvalues -- 6.66705 6.68731 6.70428 6.73022 6.75529 Alpha virt. eigenvalues -- 6.78897 6.80827 6.82781 6.89836 6.91524 Alpha virt. eigenvalues -- 6.92579 6.93891 6.97987 6.99619 7.01900 Alpha virt. eigenvalues -- 7.04309 7.08381 7.09681 7.15866 7.18029 Alpha virt. eigenvalues -- 7.20464 7.25685 7.27567 7.29596 7.35026 Alpha virt. eigenvalues -- 7.39497 7.45985 7.48795 7.57565 7.74837 Alpha virt. eigenvalues -- 7.80615 7.85950 7.96241 8.22005 8.31413 Alpha virt. eigenvalues -- 8.37680 13.48633 14.80746 15.38783 15.49645 Alpha virt. eigenvalues -- 17.41141 17.52362 18.03449 18.24725 19.01333 Beta occ. eigenvalues -- -19.36688 -19.31699 -19.31481 -19.30770 -10.36569 Beta occ. eigenvalues -- -10.35153 -10.30506 -10.29413 -10.28081 -1.28310 Beta occ. eigenvalues -- -1.24160 -1.02822 -0.97316 -0.87572 -0.85207 Beta occ. eigenvalues -- -0.80542 -0.71540 -0.69164 -0.64294 -0.61223 Beta occ. eigenvalues -- -0.58389 -0.57640 -0.55407 -0.55233 -0.53221 Beta occ. eigenvalues -- -0.51335 -0.49160 -0.48978 -0.47493 -0.45854 Beta occ. eigenvalues -- -0.45311 -0.44282 -0.42395 -0.39630 -0.36032 Beta occ. eigenvalues -- -0.35138 Beta virt. eigenvalues -- -0.03455 0.03026 0.03276 0.03776 0.04491 Beta virt. eigenvalues -- 0.05206 0.05564 0.05624 0.06541 0.07301 Beta virt. eigenvalues -- 0.07724 0.08232 0.09462 0.10631 0.10728 Beta virt. eigenvalues -- 0.11365 0.11630 0.12096 0.12569 0.12923 Beta virt. eigenvalues -- 0.13290 0.13380 0.13995 0.14494 0.14787 Beta virt. eigenvalues -- 0.15169 0.15218 0.15590 0.16556 0.17178 Beta virt. eigenvalues -- 0.17501 0.18606 0.18846 0.19091 0.20117 Beta virt. eigenvalues -- 0.20569 0.21043 0.21936 0.22126 0.22308 Beta virt. eigenvalues -- 0.22930 0.23884 0.24143 0.24442 0.24657 Beta virt. eigenvalues -- 0.25406 0.26115 0.26337 0.26835 0.27537 Beta virt. eigenvalues -- 0.28272 0.28530 0.29063 0.29624 0.30098 Beta virt. eigenvalues -- 0.30679 0.30987 0.31496 0.32265 0.32483 Beta virt. eigenvalues -- 0.33123 0.33418 0.34228 0.34397 0.34769 Beta virt. eigenvalues -- 0.35124 0.35501 0.35973 0.37024 0.37134 Beta virt. eigenvalues -- 0.37534 0.38521 0.38647 0.38780 0.39526 Beta virt. eigenvalues -- 0.40182 0.40937 0.41441 0.41514 0.41678 Beta virt. eigenvalues -- 0.42462 0.42870 0.43305 0.43445 0.44345 Beta virt. eigenvalues -- 0.44786 0.44985 0.45289 0.46303 0.46516 Beta virt. eigenvalues -- 0.47139 0.47374 0.48181 0.48584 0.49203 Beta virt. eigenvalues -- 0.49896 0.50005 0.51214 0.51415 0.51755 Beta virt. eigenvalues -- 0.52451 0.53027 0.53691 0.54108 0.54695 Beta virt. eigenvalues -- 0.55190 0.56182 0.56409 0.56884 0.57542 Beta virt. eigenvalues -- 0.58251 0.58916 0.59683 0.60673 0.60810 Beta virt. eigenvalues -- 0.61723 0.62563 0.62954 0.63505 0.64065 Beta virt. eigenvalues -- 0.64871 0.65089 0.66026 0.67471 0.68037 Beta virt. eigenvalues -- 0.69012 0.70569 0.70859 0.71086 0.72430 Beta virt. eigenvalues -- 0.73048 0.73685 0.74268 0.74572 0.76403 Beta virt. eigenvalues -- 0.76839 0.77457 0.77624 0.78176 0.78680 Beta virt. eigenvalues -- 0.79518 0.80558 0.80924 0.81278 0.82535 Beta virt. eigenvalues -- 0.82809 0.83493 0.84602 0.84767 0.85100 Beta virt. eigenvalues -- 0.85863 0.86266 0.86941 0.87848 0.88294 Beta virt. eigenvalues -- 0.88724 0.89376 0.90052 0.90479 0.91671 Beta virt. eigenvalues -- 0.92029 0.92867 0.93276 0.93613 0.94278 Beta virt. eigenvalues -- 0.94564 0.95057 0.95891 0.96679 0.97479 Beta virt. eigenvalues -- 0.97965 0.98578 0.99617 1.00043 1.00397 Beta virt. eigenvalues -- 1.01158 1.01786 1.02301 1.03022 1.03574 Beta virt. eigenvalues -- 1.04003 1.04674 1.04885 1.05314 1.05657 Beta virt. eigenvalues -- 1.06813 1.07125 1.08053 1.08434 1.08932 Beta virt. eigenvalues -- 1.09515 1.10534 1.11857 1.12607 1.13189 Beta virt. eigenvalues -- 1.13892 1.14820 1.15890 1.16038 1.17053 Beta virt. eigenvalues -- 1.17605 1.18857 1.19466 1.19846 1.20971 Beta virt. eigenvalues -- 1.21999 1.22529 1.22946 1.23648 1.24321 Beta virt. eigenvalues -- 1.25952 1.26647 1.27705 1.27873 1.28505 Beta virt. eigenvalues -- 1.28985 1.29793 1.30618 1.31293 1.32622 Beta virt. eigenvalues -- 1.33630 1.34185 1.35319 1.36104 1.37667 Beta virt. eigenvalues -- 1.37730 1.38738 1.40166 1.40308 1.41040 Beta virt. eigenvalues -- 1.42342 1.43840 1.43852 1.44265 1.44924 Beta virt. eigenvalues -- 1.46414 1.47287 1.47679 1.48774 1.49138 Beta virt. eigenvalues -- 1.49468 1.50579 1.50932 1.52234 1.53086 Beta virt. eigenvalues -- 1.53885 1.55117 1.55312 1.55958 1.57112 Beta virt. eigenvalues -- 1.57391 1.57925 1.58405 1.58764 1.60641 Beta virt. eigenvalues -- 1.61143 1.61881 1.62543 1.63596 1.64590 Beta virt. eigenvalues -- 1.64993 1.65048 1.65588 1.66499 1.67377 Beta virt. eigenvalues -- 1.67934 1.68744 1.69978 1.70182 1.70841 Beta virt. eigenvalues -- 1.72053 1.73213 1.73497 1.74493 1.75346 Beta virt. eigenvalues -- 1.76730 1.77326 1.78606 1.79386 1.80598 Beta virt. eigenvalues -- 1.80650 1.81221 1.82059 1.83442 1.84315 Beta virt. eigenvalues -- 1.84893 1.86182 1.86517 1.87196 1.88409 Beta virt. eigenvalues -- 1.89199 1.90340 1.91162 1.92442 1.93401 Beta virt. eigenvalues -- 1.94309 1.95133 1.96158 1.97753 1.98145 Beta virt. eigenvalues -- 1.98282 2.00217 2.01151 2.03763 2.04184 Beta virt. eigenvalues -- 2.05618 2.06546 2.07029 2.08911 2.09146 Beta virt. eigenvalues -- 2.10071 2.11391 2.12530 2.12937 2.14114 Beta virt. eigenvalues -- 2.14983 2.15178 2.16547 2.17768 2.18854 Beta virt. eigenvalues -- 2.19658 2.20354 2.21512 2.22681 2.23082 Beta virt. eigenvalues -- 2.24733 2.25539 2.26816 2.27699 2.28575 Beta virt. eigenvalues -- 2.30499 2.31658 2.32241 2.33875 2.34331 Beta virt. eigenvalues -- 2.36341 2.36539 2.37863 2.40186 2.40328 Beta virt. eigenvalues -- 2.41183 2.43307 2.44419 2.46037 2.47649 Beta virt. eigenvalues -- 2.48317 2.49328 2.49836 2.51790 2.52522 Beta virt. eigenvalues -- 2.54079 2.56545 2.58259 2.58951 2.62391 Beta virt. eigenvalues -- 2.63055 2.65756 2.66796 2.68326 2.70273 Beta virt. eigenvalues -- 2.71331 2.71832 2.73944 2.76353 2.77428 Beta virt. eigenvalues -- 2.79535 2.81111 2.83263 2.85301 2.87441 Beta virt. eigenvalues -- 2.88807 2.92029 2.92674 2.95230 2.96701 Beta virt. eigenvalues -- 2.98932 3.01730 3.03125 3.04981 3.05803 Beta virt. eigenvalues -- 3.08560 3.10661 3.13628 3.15961 3.18492 Beta virt. eigenvalues -- 3.19170 3.22058 3.22666 3.25423 3.25576 Beta virt. eigenvalues -- 3.26214 3.28633 3.29243 3.30280 3.31999 Beta virt. eigenvalues -- 3.34917 3.37468 3.37776 3.39587 3.40373 Beta virt. eigenvalues -- 3.42147 3.42899 3.45494 3.46301 3.47015 Beta virt. eigenvalues -- 3.47855 3.49152 3.49999 3.52345 3.52683 Beta virt. eigenvalues -- 3.54735 3.56644 3.57878 3.58359 3.60099 Beta virt. eigenvalues -- 3.61369 3.61561 3.61987 3.64785 3.65651 Beta virt. eigenvalues -- 3.67418 3.67830 3.69290 3.71398 3.73340 Beta virt. eigenvalues -- 3.74060 3.75206 3.76837 3.77503 3.78967 Beta virt. eigenvalues -- 3.79735 3.80081 3.81771 3.83790 3.84583 Beta virt. eigenvalues -- 3.86501 3.87640 3.89122 3.90546 3.93081 Beta virt. eigenvalues -- 3.93780 3.95061 3.96542 3.97261 3.98471 Beta virt. eigenvalues -- 3.98874 3.99879 4.02782 4.04698 4.06229 Beta virt. eigenvalues -- 4.06751 4.08262 4.08785 4.10201 4.10616 Beta virt. eigenvalues -- 4.11556 4.12840 4.14550 4.15818 4.16531 Beta virt. eigenvalues -- 4.18561 4.20768 4.21212 4.24096 4.24505 Beta virt. eigenvalues -- 4.28184 4.29119 4.31016 4.31988 4.34663 Beta virt. eigenvalues -- 4.35764 4.36555 4.37491 4.39141 4.39780 Beta virt. eigenvalues -- 4.40944 4.42845 4.44140 4.45591 4.47227 Beta virt. eigenvalues -- 4.50291 4.51433 4.53648 4.54351 4.56775 Beta virt. eigenvalues -- 4.58259 4.58560 4.60052 4.62252 4.63417 Beta virt. eigenvalues -- 4.63744 4.64450 4.65544 4.67334 4.69894 Beta virt. eigenvalues -- 4.70704 4.73096 4.73642 4.74549 4.76347 Beta virt. eigenvalues -- 4.78725 4.79683 4.83652 4.85409 4.86789 Beta virt. eigenvalues -- 4.89902 4.91112 4.92876 4.94782 4.95860 Beta virt. eigenvalues -- 4.96449 4.98168 4.99525 5.01317 5.01997 Beta virt. eigenvalues -- 5.03075 5.05525 5.08017 5.08487 5.10453 Beta virt. eigenvalues -- 5.12384 5.13737 5.15162 5.16786 5.18030 Beta virt. eigenvalues -- 5.18319 5.21272 5.21939 5.23079 5.24375 Beta virt. eigenvalues -- 5.26125 5.26950 5.27399 5.29875 5.32769 Beta virt. eigenvalues -- 5.36461 5.38927 5.40739 5.43029 5.44145 Beta virt. eigenvalues -- 5.48362 5.50787 5.52039 5.55195 5.57863 Beta virt. eigenvalues -- 5.58515 5.61194 5.64578 5.65980 5.68181 Beta virt. eigenvalues -- 5.69985 5.78912 5.80793 5.83468 5.86141 Beta virt. eigenvalues -- 5.88341 5.89964 5.92879 5.94443 5.95739 Beta virt. eigenvalues -- 5.97967 6.00371 6.02825 6.04806 6.09558 Beta virt. eigenvalues -- 6.11055 6.15961 6.24960 6.25148 6.26020 Beta virt. eigenvalues -- 6.29622 6.30696 6.32327 6.38232 6.40103 Beta virt. eigenvalues -- 6.42164 6.43938 6.45292 6.49711 6.51591 Beta virt. eigenvalues -- 6.55033 6.55564 6.57829 6.62777 6.64756 Beta virt. eigenvalues -- 6.66685 6.67495 6.70761 6.71208 6.74338 Beta virt. eigenvalues -- 6.75655 6.82659 6.83922 6.86310 6.90084 Beta virt. eigenvalues -- 6.91542 6.93567 6.94404 6.98238 7.00247 Beta virt. eigenvalues -- 7.05456 7.06484 7.08518 7.09885 7.18294 Beta virt. eigenvalues -- 7.18662 7.23435 7.26562 7.28396 7.31409 Beta virt. eigenvalues -- 7.35342 7.41025 7.48797 7.49056 7.57570 Beta virt. eigenvalues -- 7.74848 7.81612 7.86003 7.97512 8.22008 Beta virt. eigenvalues -- 8.32318 8.37824 13.51481 14.80757 15.39883 Beta virt. eigenvalues -- 15.49910 17.41145 17.52376 18.03446 18.24738 Beta virt. eigenvalues -- 19.01340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.377405 0.319279 -0.013795 -0.026195 0.079347 0.010589 2 C 0.319279 6.101376 0.393162 0.501676 -0.194377 -0.109107 3 H -0.013795 0.393162 0.387412 0.011440 -0.040142 -0.010054 4 H -0.026195 0.501676 0.011440 0.396824 -0.094760 -0.036867 5 C 0.079347 -0.194377 -0.040142 -0.094760 5.738217 0.411847 6 H 0.010589 -0.109107 -0.010054 -0.036867 0.411847 0.584965 7 C -0.007861 0.094043 -0.007173 0.001366 -0.139842 -0.035433 8 H -0.002694 0.027193 0.006854 0.002614 -0.128511 -0.010036 9 H 0.015384 -0.084891 -0.039909 -0.009567 0.003074 0.024135 10 C -0.015702 -0.018052 0.008524 0.000472 0.056254 -0.000876 11 H 0.005692 -0.012661 -0.004195 0.001874 -0.005322 -0.014530 12 C -0.000435 0.010944 0.002136 0.000737 -0.038088 0.000242 13 H 0.000265 -0.000936 -0.000071 -0.000261 0.001080 0.000999 14 H -0.000132 0.001566 0.000452 0.000082 0.000684 0.000281 15 H -0.000035 0.001551 0.000028 0.000110 0.004110 0.000816 16 O -0.012900 0.067659 0.023950 0.019975 -0.128654 -0.034475 17 O 0.003079 -0.015657 -0.003354 -0.015314 -0.043927 0.006746 18 H -0.002120 0.027431 0.003705 0.013705 -0.026210 -0.004452 19 O -0.015597 -0.017602 -0.002154 0.001933 0.005304 -0.007681 20 O 0.012847 -0.003323 0.000182 -0.000259 -0.006677 -0.002556 7 8 9 10 11 12 1 H -0.007861 -0.002694 0.015384 -0.015702 0.005692 -0.000435 2 C 0.094043 0.027193 -0.084891 -0.018052 -0.012661 0.010944 3 H -0.007173 0.006854 -0.039909 0.008524 -0.004195 0.002136 4 H 0.001366 0.002614 -0.009567 0.000472 0.001874 0.000737 5 C -0.139842 -0.128511 0.003074 0.056254 -0.005322 -0.038088 6 H -0.035433 -0.010036 0.024135 -0.000876 -0.014530 0.000242 7 C 5.958862 0.461152 0.250821 -0.190106 -0.057145 0.078816 8 H 0.461152 0.482188 -0.070943 -0.029993 -0.006199 -0.008122 9 H 0.250821 -0.070943 0.678598 -0.030464 0.034010 -0.049524 10 C -0.190106 -0.029993 -0.030464 5.761450 0.297484 -0.262954 11 H -0.057145 -0.006199 0.034010 0.297484 0.587897 -0.136825 12 C 0.078816 -0.008122 -0.049524 -0.262954 -0.136825 6.271646 13 H 0.001723 -0.011186 0.003851 -0.022546 0.001014 0.421958 14 H -0.010283 -0.004624 -0.021432 -0.006288 -0.013366 0.380219 15 H -0.011290 0.000671 -0.002838 -0.056610 -0.038576 0.477360 16 O -0.012381 0.011118 -0.017618 0.012980 0.001142 -0.002440 17 O -0.030982 -0.008900 0.000871 -0.004117 0.000448 -0.000161 18 H 0.003505 -0.000720 -0.000639 0.001729 0.000150 0.000402 19 O 0.030941 0.006734 -0.011087 0.000895 -0.049876 0.012861 20 O -0.009052 -0.002007 -0.002951 -0.127155 0.084737 0.002772 13 14 15 16 17 18 1 H 0.000265 -0.000132 -0.000035 -0.012900 0.003079 -0.002120 2 C -0.000936 0.001566 0.001551 0.067659 -0.015657 0.027431 3 H -0.000071 0.000452 0.000028 0.023950 -0.003354 0.003705 4 H -0.000261 0.000082 0.000110 0.019975 -0.015314 0.013705 5 C 0.001080 0.000684 0.004110 -0.128654 -0.043927 -0.026210 6 H 0.000999 0.000281 0.000816 -0.034475 0.006746 -0.004452 7 C 0.001723 -0.010283 -0.011290 -0.012381 -0.030982 0.003505 8 H -0.011186 -0.004624 0.000671 0.011118 -0.008900 -0.000720 9 H 0.003851 -0.021432 -0.002838 -0.017618 0.000871 -0.000639 10 C -0.022546 -0.006288 -0.056610 0.012980 -0.004117 0.001729 11 H 0.001014 -0.013366 -0.038576 0.001142 0.000448 0.000150 12 C 0.421958 0.380219 0.477360 -0.002440 -0.000161 0.000402 13 H 0.360914 -0.001286 -0.001922 -0.000125 -0.000167 0.000030 14 H -0.001286 0.413884 -0.013451 0.000431 0.000114 0.000027 15 H -0.001922 -0.013451 0.390203 0.000013 -0.000011 0.000033 16 O -0.000125 0.000431 0.000013 8.715770 -0.181863 0.031331 17 O -0.000167 0.000114 -0.000011 -0.181863 8.460463 0.166237 18 H 0.000030 0.000027 0.000033 0.031331 0.166237 0.604204 19 O -0.004119 0.022626 -0.003581 -0.000892 -0.000499 -0.000035 20 O -0.002685 0.008428 -0.017501 0.000478 -0.000040 0.000009 19 20 1 H -0.015597 0.012847 2 C -0.017602 -0.003323 3 H -0.002154 0.000182 4 H 0.001933 -0.000259 5 C 0.005304 -0.006677 6 H -0.007681 -0.002556 7 C 0.030941 -0.009052 8 H 0.006734 -0.002007 9 H -0.011087 -0.002951 10 C 0.000895 -0.127155 11 H -0.049876 0.084737 12 C 0.012861 0.002772 13 H -0.004119 -0.002685 14 H 0.022626 0.008428 15 H -0.003581 -0.017501 16 O -0.000892 0.000478 17 O -0.000499 -0.000040 18 H -0.000035 0.000009 19 O 8.567205 -0.324384 20 O -0.324384 8.804211 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002512 -0.000011 0.000685 0.000475 0.000149 -0.001386 2 C -0.000011 -0.001494 -0.002449 -0.000870 0.000818 -0.000201 3 H 0.000685 -0.002449 0.001061 0.000390 0.001837 -0.001058 4 H 0.000475 -0.000870 0.000390 0.000484 0.000384 0.000302 5 C 0.000149 0.000818 0.001837 0.000384 0.009750 0.001324 6 H -0.001386 -0.000201 -0.001058 0.000302 0.001324 0.002036 7 C -0.001075 0.002248 -0.000358 -0.000829 -0.010742 0.002662 8 H -0.000152 -0.000579 -0.000560 -0.000125 0.002678 0.000664 9 H -0.000063 0.002339 0.001193 -0.000009 -0.003748 0.000964 10 C 0.001597 -0.004407 -0.000048 0.000607 0.008251 -0.005333 11 H 0.000071 0.002273 0.000366 0.000027 -0.003835 0.001699 12 C 0.000655 -0.001098 -0.000114 -0.000026 -0.002658 -0.002070 13 H -0.000058 0.000303 -0.000024 0.000022 -0.001249 -0.000003 14 H 0.000015 -0.000297 0.000010 -0.000014 0.000510 -0.000065 15 H 0.000164 -0.000367 0.000029 -0.000021 0.000290 -0.000205 16 O 0.000192 -0.000596 0.000227 -0.000176 0.000132 -0.000599 17 O 0.000064 -0.000195 0.000050 0.000006 -0.000573 -0.000591 18 H 0.000037 0.000042 0.000073 -0.000058 -0.000089 -0.000033 19 O -0.007110 0.002710 -0.001332 -0.000726 -0.003039 0.002910 20 O 0.003096 0.002232 0.000796 0.000296 -0.003320 -0.000284 7 8 9 10 11 12 1 H -0.001075 -0.000152 -0.000063 0.001597 0.000071 0.000655 2 C 0.002248 -0.000579 0.002339 -0.004407 0.002273 -0.001098 3 H -0.000358 -0.000560 0.001193 -0.000048 0.000366 -0.000114 4 H -0.000829 -0.000125 -0.000009 0.000607 0.000027 -0.000026 5 C -0.010742 0.002678 -0.003748 0.008251 -0.003835 -0.002658 6 H 0.002662 0.000664 0.000964 -0.005333 0.001699 -0.002070 7 C 0.021563 -0.002441 -0.001267 -0.020812 -0.001766 0.006136 8 H -0.002441 -0.001684 0.003714 0.000048 0.002519 -0.003373 9 H -0.001267 0.003714 -0.010974 0.002544 -0.003207 0.005982 10 C -0.020812 0.000048 0.002544 0.008617 0.000216 -0.008175 11 H -0.001766 0.002519 -0.003207 0.000216 -0.009602 0.010559 12 C 0.006136 -0.003373 0.005982 -0.008175 0.010559 0.016533 13 H 0.000929 0.000581 -0.000607 -0.009132 -0.002504 0.007992 14 H 0.001900 -0.000778 0.001292 0.002244 0.001395 -0.003110 15 H -0.000741 -0.000557 0.000750 0.007487 0.004112 -0.005197 16 O 0.000326 -0.000661 0.000742 0.000058 0.000052 0.000085 17 O 0.000556 -0.000274 0.000281 0.000055 0.000016 0.000041 18 H -0.000026 0.000005 -0.000036 0.000042 -0.000027 0.000022 19 O 0.005946 0.000688 -0.000553 0.014608 -0.006817 -0.012921 20 O 0.002463 0.000114 -0.000314 -0.001586 0.001292 0.001675 13 14 15 16 17 18 1 H -0.000058 0.000015 0.000164 0.000192 0.000064 0.000037 2 C 0.000303 -0.000297 -0.000367 -0.000596 -0.000195 0.000042 3 H -0.000024 0.000010 0.000029 0.000227 0.000050 0.000073 4 H 0.000022 -0.000014 -0.000021 -0.000176 0.000006 -0.000058 5 C -0.001249 0.000510 0.000290 0.000132 -0.000573 -0.000089 6 H -0.000003 -0.000065 -0.000205 -0.000599 -0.000591 -0.000033 7 C 0.000929 0.001900 -0.000741 0.000326 0.000556 -0.000026 8 H 0.000581 -0.000778 -0.000557 -0.000661 -0.000274 0.000005 9 H -0.000607 0.001292 0.000750 0.000742 0.000281 -0.000036 10 C -0.009132 0.002244 0.007487 0.000058 0.000055 0.000042 11 H -0.002504 0.001395 0.004112 0.000052 0.000016 -0.000027 12 C 0.007992 -0.003110 -0.005197 0.000085 0.000041 0.000022 13 H 0.000456 0.001451 0.002022 0.000044 0.000000 -0.000002 14 H 0.001451 -0.001094 -0.001139 -0.000069 0.000000 0.000003 15 H 0.002022 -0.001139 -0.005915 0.000000 0.000006 0.000004 16 O 0.000044 -0.000069 0.000000 0.000082 0.000293 -0.000011 17 O 0.000000 0.000000 0.000006 0.000293 0.000255 0.000047 18 H -0.000002 0.000003 0.000004 -0.000011 0.000047 0.000017 19 O 0.002091 -0.000793 -0.005320 -0.000182 -0.000070 -0.000040 20 O -0.000468 -0.001478 0.001320 0.000054 0.000024 -0.000001 19 20 1 H -0.007110 0.003096 2 C 0.002710 0.002232 3 H -0.001332 0.000796 4 H -0.000726 0.000296 5 C -0.003039 -0.003320 6 H 0.002910 -0.000284 7 C 0.005946 0.002463 8 H 0.000688 0.000114 9 H -0.000553 -0.000314 10 C 0.014608 -0.001586 11 H -0.006817 0.001292 12 C -0.012921 0.001675 13 H 0.002091 -0.000468 14 H -0.000793 -0.001478 15 H -0.005320 0.001320 16 O -0.000182 0.000054 17 O -0.000070 0.000024 18 H -0.000040 -0.000001 19 O 0.465141 -0.166549 20 O -0.166549 0.866539 Mulliken charges and spin densities: 1 2 1 H 0.273580 -0.000144 2 C -1.089272 0.000401 3 H 0.283002 0.000774 4 H 0.230415 0.000141 5 C 0.546592 -0.003131 6 H 0.225448 0.000734 7 C -0.369679 0.004672 8 H 0.285409 -0.000174 9 H 0.331119 -0.000977 10 C 0.625075 -0.003117 11 H 0.324247 -0.003162 12 C -1.161545 0.010939 13 H 0.253469 0.001843 14 H 0.242069 -0.000017 15 H 0.270919 -0.003279 16 O -0.493497 -0.000009 17 O -0.332965 -0.000008 18 H 0.181677 -0.000031 19 O -0.210991 0.288644 20 O -0.415072 0.705902 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.302274 0.001171 5 C 0.772040 -0.002398 7 C 0.246849 0.003521 10 C 0.949322 -0.006279 12 C -0.395089 0.009486 16 O -0.493497 -0.000009 17 O -0.151287 -0.000039 19 O -0.210991 0.288644 20 O -0.415072 0.705902 Electronic spatial extent (au): = 1651.5757 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6680 Y= -0.8385 Z= 0.0580 Tot= 1.0736 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.2831 YY= -55.5974 ZZ= -54.1356 XY= -11.6908 XZ= -3.3011 YZ= 0.5764 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9444 YY= 0.7413 ZZ= 2.2031 XY= -11.6908 XZ= -3.3011 YZ= 0.5764 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.2661 YYY= -0.6517 ZZZ= 1.5240 XYY= -5.3525 XXY= 6.4920 XXZ= 14.3447 XZZ= -1.0217 YZZ= 0.6712 YYZ= -1.1916 XYZ= -2.2147 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1400.6334 YYYY= -425.9550 ZZZZ= -110.6082 XXXY= -91.1088 XXXZ= -56.1646 YYYX= 9.1116 YYYZ= 1.4404 ZZZX= 1.3394 ZZZY= 0.4646 XXYY= -332.6862 XXZZ= -268.1536 YYZZ= -88.7432 XXYZ= 5.3135 YYXZ= -0.6876 ZZXY= 4.1526 N-N= 4.904134482068D+02 E-N=-2.147656044560D+03 KE= 4.950175165532D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00015 0.65081 0.23223 0.21709 2 C(13) 0.00064 0.72156 0.25747 0.24069 3 H(1) 0.00003 0.14570 0.05199 0.04860 4 H(1) 0.00019 0.86089 0.30719 0.28716 5 C(13) -0.00030 -0.33435 -0.11930 -0.11153 6 H(1) 0.00010 0.45670 0.16296 0.15234 7 C(13) 0.00038 0.42165 0.15046 0.14065 8 H(1) -0.00033 -1.46994 -0.52451 -0.49032 9 H(1) -0.00021 -0.95140 -0.33948 -0.31735 10 C(13) -0.01052 -11.82765 -4.22040 -3.94528 11 H(1) 0.00263 11.75513 4.19452 3.92109 12 C(13) 0.00615 6.91642 2.46795 2.30707 13 H(1) 0.00001 0.05395 0.01925 0.01800 14 H(1) -0.00017 -0.76359 -0.27247 -0.25471 15 H(1) -0.00030 -1.34644 -0.48044 -0.44912 16 O(17) 0.00011 -0.06629 -0.02365 -0.02211 17 O(17) -0.00003 0.01671 0.00596 0.00557 18 H(1) 0.00000 -0.00236 -0.00084 -0.00079 19 O(17) 0.04066 -24.65082 -8.79602 -8.22263 20 O(17) 0.03939 -23.87831 -8.52037 -7.96495 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.009349 -0.003928 -0.005420 2 Atom 0.006929 -0.003363 -0.003565 3 Atom 0.005020 -0.002790 -0.002230 4 Atom 0.002914 -0.001362 -0.001552 5 Atom 0.004609 -0.002009 -0.002600 6 Atom 0.002783 -0.001576 -0.001207 7 Atom 0.004089 0.000731 -0.004820 8 Atom 0.000737 0.001724 -0.002462 9 Atom 0.002965 -0.000280 -0.002685 10 Atom -0.001711 0.010399 -0.008688 11 Atom -0.002458 0.000827 0.001631 12 Atom 0.003825 0.012314 -0.016138 13 Atom -0.002601 0.005437 -0.002836 14 Atom -0.004972 0.007720 -0.002748 15 Atom -0.004382 0.012032 -0.007650 16 Atom 0.001860 -0.001031 -0.000829 17 Atom 0.001025 -0.000356 -0.000669 18 Atom 0.001138 -0.000562 -0.000575 19 Atom 0.323352 -0.032896 -0.290456 20 Atom 0.613447 -0.076292 -0.537155 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005497 0.003017 -0.001789 2 Atom -0.001659 0.000286 -0.000091 3 Atom -0.001730 -0.002745 0.000505 4 Atom -0.000965 0.000374 -0.000129 5 Atom 0.002702 0.000886 0.000610 6 Atom 0.001762 0.001975 0.000691 7 Atom 0.007589 -0.001966 -0.000988 8 Atom 0.003630 0.000080 0.000079 9 Atom 0.005789 -0.004100 -0.003407 10 Atom 0.009487 0.001510 0.008197 11 Atom 0.009186 0.007793 0.011446 12 Atom -0.016295 -0.003966 0.004610 13 Atom 0.001069 0.000548 0.002885 14 Atom -0.001378 0.000761 -0.004303 15 Atom -0.005084 -0.002446 0.003480 16 Atom 0.001045 -0.000285 0.000126 17 Atom 0.000357 0.000107 -0.000075 18 Atom 0.000192 -0.000081 -0.000016 19 Atom -0.936591 0.820490 -0.618330 20 Atom -1.749404 1.432779 -1.150241 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0067 -3.553 -1.268 -1.185 0.0875 0.6630 0.7435 1 H(1) Bbb -0.0054 -2.855 -1.019 -0.952 0.3809 0.6674 -0.6399 Bcc 0.0120 6.408 2.287 2.138 0.9205 -0.3392 0.1941 Baa -0.0037 -0.490 -0.175 -0.163 0.1203 0.8545 0.5053 2 C(13) Bbb -0.0035 -0.476 -0.170 -0.159 -0.1021 -0.4957 0.8625 Bcc 0.0072 0.966 0.345 0.322 0.9875 -0.1554 0.0276 Baa -0.0032 -1.718 -0.613 -0.573 0.3559 0.6825 0.6383 3 H(1) Bbb -0.0031 -1.642 -0.586 -0.548 -0.0882 0.7045 -0.7042 Bcc 0.0063 3.361 1.199 1.121 0.9304 -0.1943 -0.3109 Baa -0.0016 -0.867 -0.309 -0.289 0.0751 0.6474 0.7585 4 H(1) Bbb -0.0015 -0.816 -0.291 -0.272 0.2136 0.7325 -0.6464 Bcc 0.0032 1.683 0.601 0.561 0.9740 -0.2106 0.0833 Baa -0.0032 -0.423 -0.151 -0.141 -0.2203 0.8107 -0.5425 5 C(13) Bbb -0.0026 -0.342 -0.122 -0.114 -0.2836 0.4789 0.8308 Bcc 0.0057 0.765 0.273 0.255 0.9333 0.3368 0.1244 Baa -0.0022 -1.174 -0.419 -0.392 -0.3458 0.9376 0.0360 6 H(1) Bbb -0.0020 -1.075 -0.383 -0.358 -0.3265 -0.1562 0.9322 Bcc 0.0042 2.249 0.802 0.750 0.8797 0.3106 0.3601 Baa -0.0057 -0.767 -0.274 -0.256 0.5598 -0.5664 0.6049 7 C(13) Bbb -0.0048 -0.640 -0.228 -0.214 -0.2942 0.5466 0.7840 Bcc 0.0105 1.407 0.502 0.469 0.7747 0.6168 -0.1393 Baa -0.0025 -1.315 -0.469 -0.439 -0.2004 0.1555 0.9673 8 H(1) Bbb -0.0024 -1.297 -0.463 -0.433 0.7261 -0.6392 0.2532 Bcc 0.0049 2.612 0.932 0.871 0.6577 0.7531 0.0152 Baa -0.0051 -2.719 -0.970 -0.907 0.0036 0.5747 0.8183 9 H(1) Bbb -0.0046 -2.432 -0.868 -0.811 0.6860 -0.5968 0.4162 Bcc 0.0097 5.151 1.838 1.718 0.7276 0.5599 -0.3964 Baa -0.0122 -1.641 -0.585 -0.547 0.2564 -0.4225 0.8694 10 C(13) Bbb -0.0057 -0.771 -0.275 -0.257 0.8638 -0.3034 -0.4022 Bcc 0.0180 2.412 0.861 0.804 0.4337 0.8541 0.2872 Baa -0.0108 -5.789 -2.066 -1.931 -0.4512 0.7800 -0.4336 11 H(1) Bbb -0.0085 -4.509 -1.609 -1.504 0.7502 0.0685 -0.6576 Bcc 0.0193 10.298 3.674 3.435 0.4833 0.6220 0.6161 Baa -0.0170 -2.285 -0.815 -0.762 0.1177 -0.0900 0.9890 12 C(13) Bbb -0.0088 -1.175 -0.419 -0.392 0.7865 0.6164 -0.0375 Bcc 0.0258 3.460 1.235 1.154 -0.6063 0.7822 0.1434 Baa -0.0038 -2.018 -0.720 -0.673 -0.1900 -0.2730 0.9430 13 H(1) Bbb -0.0027 -1.449 -0.517 -0.483 0.9732 -0.1787 0.1444 Bcc 0.0065 3.467 1.237 1.156 0.1291 0.9452 0.2997 Baa -0.0052 -2.779 -0.991 -0.927 0.9594 0.0085 -0.2819 14 H(1) Bbb -0.0042 -2.253 -0.804 -0.751 0.2608 0.3538 0.8982 Bcc 0.0094 5.031 1.795 1.678 -0.1073 0.9353 -0.3372 Baa -0.0090 -4.796 -1.711 -1.600 0.4288 -0.0456 0.9023 15 H(1) Bbb -0.0052 -2.791 -0.996 -0.931 0.8585 0.3317 -0.3912 Bcc 0.0142 7.587 2.707 2.531 -0.2814 0.9423 0.1814 Baa -0.0014 0.104 0.037 0.035 -0.3107 0.8922 -0.3278 16 O(17) Bbb -0.0008 0.056 0.020 0.019 -0.0309 0.3352 0.9416 Bcc 0.0022 -0.160 -0.057 -0.053 0.9500 0.3027 -0.0765 Baa -0.0007 0.051 0.018 0.017 -0.1243 0.3233 0.9381 17 O(17) Bbb -0.0004 0.029 0.011 0.010 -0.2028 0.9172 -0.3429 Bcc 0.0011 -0.081 -0.029 -0.027 0.9713 0.2329 0.0484 Baa -0.0006 -0.314 -0.112 -0.105 -0.0625 0.8095 0.5837 18 H(1) Bbb -0.0006 -0.306 -0.109 -0.102 0.1028 -0.5765 0.8106 Bcc 0.0012 0.620 0.221 0.207 0.9927 0.1107 -0.0472 Baa -0.8653 62.610 22.341 20.884 -0.6636 -0.2142 0.7168 19 O(17) Bbb -0.7783 56.314 20.094 18.784 0.2983 0.8029 0.5161 Bcc 1.6435 -118.923 -42.435 -39.669 0.6861 -0.5563 0.4689 Baa -1.5249 110.340 39.372 36.805 0.7265 0.5387 -0.4266 20 O(17) Bbb -1.4798 107.078 38.208 35.717 -0.0083 0.6277 0.7784 Bcc 3.0047 -217.418 -77.580 -72.523 0.6871 -0.5620 0.4605 --------------------------------------------------------------------------------- 1\1\GINC-NODE359\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.309666 744,1.9588832154,-0.2853668929\C,-1.1565933943,1.4562452156,0.17875399 44\H,-1.0782481675,1.5856165891,1.2586330681\H,-2.0646072318,1.9398887 418,-0.1778491568\C,-1.1739107754,-0.0164425432,-0.1832180319\H,-1.208 9227421,-0.1313983192,-1.2717011483\C,-0.0024935487,-0.8236725143,0.36 42070398\H,-0.1787595477,-1.8726459119,0.1254045391\H,0.0275951053,-0. 7473836218,1.4539119075\C,1.3556098621,-0.4339834872,-0.1915235246\H,1 .2875891754,-0.108555927,-1.2306098046\C,2.3988097383,-1.5207257606,-0 .039581006\H,2.1318569633,-2.3755618599,-0.6598771563\H,2.4606487624,- 1.85035507,0.9978199889\H,3.3733018108,-1.1532238407,-0.3550796587\O,- 2.3128034206,-0.6837809673,0.3591146331\O,-3.4722813766,-0.2178933095, -0.321210693\H,-3.9048094008,0.3016010572,0.3635112764\O,1.7933865622, 0.7410472232,0.5617827195\O,2.7418103695,1.3864010902,-0.0480960936\\V ersion=EM64L-G09RevD.01\State=2-A\HF=-497.8643898\S2=0.754627\S2-1=0.\ S2A=0.750014\RMSD=8.062e-09\RMSF=2.745e-06\Dipole=-0.2580808,-0.334299 4,0.0073119\Quadrupole=-1.8522208,0.2695687,1.5826521,-8.6404021,-2.81 70458,0.2185882\PG=C01 [X(C5H11O4)]\\@ NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 2 days 19 hours 34 minutes 20.9 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 07:24:42 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-ss-r036.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.309666744,1.9588832154,-0.2853668929 C,0,-1.1565933943,1.4562452156,0.1787539944 H,0,-1.0782481675,1.5856165891,1.2586330681 H,0,-2.0646072318,1.9398887418,-0.1778491568 C,0,-1.1739107754,-0.0164425432,-0.1832180319 H,0,-1.2089227421,-0.1313983192,-1.2717011483 C,0,-0.0024935487,-0.8236725143,0.3642070398 H,0,-0.1787595477,-1.8726459119,0.1254045391 H,0,0.0275951053,-0.7473836218,1.4539119075 C,0,1.3556098621,-0.4339834872,-0.1915235246 H,0,1.2875891754,-0.108555927,-1.2306098046 C,0,2.3988097383,-1.5207257606,-0.039581006 H,0,2.1318569633,-2.3755618599,-0.6598771563 H,0,2.4606487624,-1.85035507,0.9978199889 H,0,3.3733018108,-1.1532238407,-0.3550796587 O,0,-2.3128034206,-0.6837809673,0.3591146331 O,0,-3.4722813766,-0.2178933095,-0.321210693 H,0,-3.9048094008,0.3016010572,0.3635112764 O,0,1.7933865622,0.7410472232,0.5617827195 O,0,2.7418103695,1.3864010902,-0.0480960936 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5166 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0951 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5243 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4271 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0902 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0928 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5183 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.091 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5141 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4628 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0894 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0882 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4228 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9622 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2992 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.1502 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 107.7 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.8203 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.3635 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.6336 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0981 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.848 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.8184 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.8694 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.0226 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.6458 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 103.2488 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.8569 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 110.0175 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.8375 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.8616 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.145 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.8111 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.6792 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 113.2888 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 106.5814 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.6491 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.6363 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 108.5832 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 109.7091 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.5839 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.2129 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.5689 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.6238 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 109.0973 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.3928 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.7038 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.0698 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -57.6014 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 65.6777 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -177.0836 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -177.5554 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -54.2763 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 62.9625 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 61.4444 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -175.2765 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -58.0377 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 174.382 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 58.1693 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -64.9776 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -61.8989 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -178.1115 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) 58.7415 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 52.3427 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -63.87 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 172.9831 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 69.2452 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -51.5251 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -166.7569 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -33.5157 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -159.2663 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 81.382 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 86.9662 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -38.7844 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -158.1362 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -157.3058 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 76.9436 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) -42.4081 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 66.4482 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -53.2785 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -173.9885 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -59.8508 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) -179.5775 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 59.7125 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -175.3551 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 64.9182 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) -55.7919 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -162.0762 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -43.156 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 75.5581 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -109.6663 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.309667 1.958883 -0.285367 2 6 0 -1.156593 1.456245 0.178754 3 1 0 -1.078248 1.585617 1.258633 4 1 0 -2.064607 1.939889 -0.177849 5 6 0 -1.173911 -0.016443 -0.183218 6 1 0 -1.208923 -0.131398 -1.271701 7 6 0 -0.002494 -0.823673 0.364207 8 1 0 -0.178760 -1.872646 0.125405 9 1 0 0.027595 -0.747384 1.453912 10 6 0 1.355610 -0.433983 -0.191524 11 1 0 1.287589 -0.108556 -1.230610 12 6 0 2.398810 -1.520726 -0.039581 13 1 0 2.131857 -2.375562 -0.659877 14 1 0 2.460649 -1.850355 0.997820 15 1 0 3.373302 -1.153224 -0.355080 16 8 0 -2.312803 -0.683781 0.359115 17 8 0 -3.472281 -0.217893 -0.321211 18 1 0 -3.904809 0.301601 0.363511 19 8 0 1.793387 0.741047 0.561783 20 8 0 2.741810 1.386401 -0.048096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088732 0.000000 3 H 1.764648 1.090419 0.000000 4 H 1.758334 1.088837 1.778172 0.000000 5 C 2.158533 1.516619 2.157471 2.149558 0.000000 6 H 2.480079 2.151086 3.060687 2.493780 1.095096 7 C 2.873833 2.562102 2.786022 3.490474 1.524307 8 H 3.855708 3.469945 3.748715 4.264247 2.128630 9 H 3.234612 2.807901 2.589192 3.776425 2.158260 10 C 2.916807 3.165633 3.479282 4.163333 2.563764 11 H 2.778312 3.226288 3.829326 4.067143 2.676658 12 C 4.416326 4.642297 4.839902 5.649519 3.879153 13 H 4.988859 5.118589 5.447604 6.038690 4.089101 14 H 4.881753 4.968794 4.939404 6.018811 4.238881 15 H 4.822274 5.254927 5.470065 6.258563 4.690304 16 O 3.378104 2.439070 2.735585 2.689530 1.427075 17 O 3.839502 2.900882 3.388207 2.580334 2.311305 18 H 4.011568 2.986642 3.231004 2.522578 2.803190 19 O 2.573639 3.059510 3.073302 4.107115 3.151773 20 O 3.113767 3.905623 4.042286 4.839921 4.161622 6 7 8 9 10 6 H 0.000000 7 C 2.147303 0.000000 8 H 2.458675 1.090157 0.000000 9 H 3.055713 1.092786 1.753205 0.000000 10 C 2.799137 1.518268 2.127083 2.137592 0.000000 11 H 2.496955 2.172360 2.664764 3.033536 1.090977 12 C 4.057596 2.532822 2.606709 2.907101 1.514055 13 H 4.070799 2.830647 2.491694 3.398086 2.142812 14 H 4.644491 2.742738 2.779943 2.710040 2.154474 15 H 4.783420 3.467272 3.655896 3.825037 2.148287 16 O 2.045297 2.314547 2.454010 2.584587 3.717910 17 O 2.456360 3.588341 3.712810 3.959868 4.834465 18 H 3.182642 4.061319 4.320589 4.213448 5.340520 19 O 3.624457 2.390098 3.303207 2.475750 1.462811 20 O 4.405589 3.547622 4.379637 3.765107 2.292580 11 12 13 14 15 11 H 0.000000 12 C 2.155826 0.000000 13 H 2.485526 1.089392 0.000000 14 H 3.061998 1.090266 1.769719 0.000000 15 H 2.491602 1.088224 1.768671 1.774617 0.000000 16 O 3.977554 4.801951 4.863689 4.955268 5.749978 17 O 4.847198 6.020498 6.014698 6.293205 6.909269 18 H 5.447059 6.574114 6.682504 6.749246 7.456795 19 O 2.047029 2.417394 3.364560 2.711224 2.631545 20 O 2.397498 2.927304 3.859881 3.413149 2.634903 16 17 18 19 20 16 O 0.000000 17 O 1.422773 0.000000 18 H 1.872293 0.962185 0.000000 19 O 4.351092 5.424620 5.718554 0.000000 20 O 5.477280 6.423651 6.747130 1.299208 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.273349 1.958688 -0.424060 2 6 0 -1.120469 1.485503 0.069724 3 1 0 -1.023977 1.651348 1.143129 4 1 0 -2.026561 1.970114 -0.290436 5 6 0 -1.164831 0.001492 -0.239917 6 1 0 -1.217917 -0.150907 -1.323057 7 6 0 0.002735 -0.803797 0.318483 8 1 0 -0.192472 -1.857682 0.119325 9 1 0 0.050351 -0.689920 1.404276 10 6 0 1.357882 -0.454444 -0.270302 11 1 0 1.278997 -0.164552 -1.319097 12 6 0 2.387204 -1.550924 -0.095400 13 1 0 2.098430 -2.422774 -0.681287 14 1 0 2.459822 -1.844980 0.951948 15 1 0 3.362117 -1.209517 -0.437769 16 8 0 -2.305089 -0.629106 0.342063 17 8 0 -3.467727 -0.169738 -0.337304 18 1 0 -3.882227 0.379887 0.334932 19 8 0 1.824141 0.739424 0.434748 20 8 0 2.772632 1.348584 -0.211185 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2833244 0.7884159 0.6679495 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 490.4253642230 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 490.4134482068 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.44D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r036.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) = -497.864389762 A.U. after 1 cycles NFock= 1 Conv=0.35D-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 0.92640271D+02 **** Warning!!: The largest beta MO coefficient is 0.92547164D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.53D+01 1.17D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.36D+00 3.48D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.93D-01 1.15D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.34D-02 1.03D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.82D-04 9.85D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.77D-06 9.74D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.64D-08 1.12D-05. 41 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.56D-10 8.52D-07. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.04D-12 7.63D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.75D-14 8.96D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 7.52D-15 8.93D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 3.37D-15 5.29D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 4.50D-15 6.13D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 8.56D-15 9.05D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 8.80D-15 7.74D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 3.53D-15 3.93D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 4.70D-15 4.61D-09. 3 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 1.00D-14 6.30D-09. 3 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 2.99D-15 2.88D-09. 3 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 7.91D-15 5.13D-09. 3 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 1.41D-15 2.21D-09. 3 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 1.01D-14 6.60D-09. 3 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 7.82D-15 5.28D-09. 3 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 9.66D-15 6.91D-09. 3 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 6.96D-15 4.26D-09. 3 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 6.27D-15 4.55D-09. 3 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 8.64D-15 5.99D-09. 3 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 8.43D-15 4.90D-09. 3 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 3.05D-15 3.11D-09. 3 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 4.80D-15 3.47D-09. 3 vectors produced by pass 30 Test12= 7.31D-14 1.59D-09 XBig12= 1.27D-14 6.04D-09. 3 vectors produced by pass 31 Test12= 7.31D-14 1.59D-09 XBig12= 2.80D-15 2.89D-09. 3 vectors produced by pass 32 Test12= 7.31D-14 1.59D-09 XBig12= 9.53D-15 5.54D-09. 3 vectors produced by pass 33 Test12= 7.31D-14 1.59D-09 XBig12= 4.64D-15 3.91D-09. 3 vectors produced by pass 34 Test12= 7.31D-14 1.59D-09 XBig12= 4.57D-15 5.94D-09. 3 vectors produced by pass 35 Test12= 7.31D-14 1.59D-09 XBig12= 8.30D-15 5.08D-09. 3 vectors produced by pass 36 Test12= 7.31D-14 1.59D-09 XBig12= 8.62D-15 5.79D-09. 3 vectors produced by pass 37 Test12= 7.31D-14 1.59D-09 XBig12= 1.23D-14 5.30D-09. 3 vectors produced by pass 38 Test12= 7.31D-14 1.59D-09 XBig12= 3.83D-15 3.16D-09. 3 vectors produced by pass 39 Test12= 7.31D-14 1.59D-09 XBig12= 7.40D-15 5.47D-09. 3 vectors produced by pass 40 Test12= 7.31D-14 1.59D-09 XBig12= 6.41D-15 4.43D-09. 3 vectors produced by pass 41 Test12= 7.31D-14 1.59D-09 XBig12= 5.11D-15 4.29D-09. 3 vectors produced by pass 42 Test12= 7.31D-14 1.59D-09 XBig12= 8.16D-15 4.86D-09. 3 vectors produced by pass 43 Test12= 7.31D-14 1.59D-09 XBig12= 4.45D-15 2.91D-09. 3 vectors produced by pass 44 Test12= 7.31D-14 1.59D-09 XBig12= 7.64D-15 4.90D-09. 3 vectors produced by pass 45 Test12= 7.31D-14 1.59D-09 XBig12= 1.10D-14 5.31D-09. 3 vectors produced by pass 46 Test12= 7.31D-14 1.59D-09 XBig12= 6.83D-15 4.68D-09. 3 vectors produced by pass 47 Test12= 7.31D-14 1.59D-09 XBig12= 7.77D-15 5.32D-09. 3 vectors produced by pass 48 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-14 5.39D-09. 3 vectors produced by pass 49 Test12= 7.31D-14 1.59D-09 XBig12= 3.41D-15 3.17D-09. 3 vectors produced by pass 50 Test12= 7.31D-14 1.59D-09 XBig12= 1.11D-14 5.35D-09. 3 vectors produced by pass 51 Test12= 7.31D-14 1.59D-09 XBig12= 5.59D-15 4.54D-09. 3 vectors produced by pass 52 Test12= 7.31D-14 1.59D-09 XBig12= 8.20D-15 4.33D-09. 3 vectors produced by pass 53 Test12= 7.31D-14 1.59D-09 XBig12= 9.91D-15 4.46D-09. 3 vectors produced by pass 54 Test12= 7.31D-14 1.59D-09 XBig12= 1.39D-14 6.32D-09. 3 vectors produced by pass 55 Test12= 7.31D-14 1.59D-09 XBig12= 9.19D-15 4.48D-09. 3 vectors produced by pass 56 Test12= 7.31D-14 1.59D-09 XBig12= 1.52D-14 6.90D-09. 3 vectors produced by pass 57 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-14 4.69D-09. 3 vectors produced by pass 58 Test12= 7.31D-14 1.59D-09 XBig12= 1.35D-14 7.45D-09. 3 vectors produced by pass 59 Test12= 7.31D-14 1.59D-09 XBig12= 1.10D-14 4.38D-09. 2 vectors produced by pass 60 Test12= 7.31D-14 1.59D-09 XBig12= 5.03D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 619 with 63 vectors. Isotropic polarizability for W= 0.000000 83.98 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 -- -19.37587 -19.32443 -19.31700 -19.31481 -10.36535 Alpha occ. eigenvalues -- -10.35153 -10.30508 -10.29440 -10.28081 -1.31155 Alpha occ. eigenvalues -- -1.24161 -1.02876 -0.99690 -0.88845 -0.85765 Alpha occ. eigenvalues -- -0.80589 -0.72168 -0.69260 -0.64513 -0.62739 Alpha occ. eigenvalues -- -0.60490 -0.58232 -0.57092 -0.55686 -0.54537 Alpha occ. eigenvalues -- -0.51812 -0.49736 -0.49118 -0.48361 -0.47340 Alpha occ. eigenvalues -- -0.45467 -0.44569 -0.43029 -0.39681 -0.37093 Alpha occ. eigenvalues -- -0.36651 -0.35988 Alpha virt. eigenvalues -- 0.03011 0.03239 0.03738 0.04436 0.05145 Alpha virt. eigenvalues -- 0.05548 0.05611 0.06457 0.07255 0.07623 Alpha virt. eigenvalues -- 0.08178 0.09449 0.10607 0.10709 0.11329 Alpha virt. eigenvalues -- 0.11590 0.12046 0.12544 0.12888 0.13199 Alpha virt. eigenvalues -- 0.13259 0.13932 0.14418 0.14747 0.15124 Alpha virt. eigenvalues -- 0.15140 0.15533 0.16476 0.17150 0.17328 Alpha virt. eigenvalues -- 0.18543 0.18816 0.18989 0.19935 0.20509 Alpha virt. eigenvalues -- 0.20979 0.21762 0.21898 0.22272 0.22714 Alpha virt. eigenvalues -- 0.23809 0.23847 0.24228 0.24530 0.25360 Alpha virt. eigenvalues -- 0.25971 0.26308 0.26487 0.27364 0.28179 Alpha virt. eigenvalues -- 0.28514 0.29000 0.29530 0.30067 0.30492 Alpha virt. eigenvalues -- 0.30945 0.31459 0.32138 0.32447 0.33098 Alpha virt. eigenvalues -- 0.33407 0.34218 0.34346 0.34763 0.35011 Alpha virt. eigenvalues -- 0.35480 0.35933 0.36980 0.37117 0.37468 Alpha virt. eigenvalues -- 0.38465 0.38596 0.38761 0.39486 0.40125 Alpha virt. eigenvalues -- 0.40913 0.41435 0.41481 0.41636 0.42394 Alpha virt. eigenvalues -- 0.42833 0.43291 0.43385 0.44315 0.44770 Alpha virt. eigenvalues -- 0.44955 0.45218 0.46256 0.46476 0.47082 Alpha virt. eigenvalues -- 0.47349 0.48149 0.48573 0.49174 0.49872 Alpha virt. eigenvalues -- 0.49980 0.51186 0.51364 0.51715 0.52385 Alpha virt. eigenvalues -- 0.52994 0.53677 0.54074 0.54665 0.55126 Alpha virt. eigenvalues -- 0.56108 0.56386 0.56856 0.57506 0.58143 Alpha virt. eigenvalues -- 0.58891 0.59666 0.60627 0.60796 0.61670 Alpha virt. eigenvalues -- 0.62540 0.62915 0.63435 0.64059 0.64798 Alpha virt. eigenvalues -- 0.65001 0.65912 0.67380 0.67910 0.68971 Alpha virt. eigenvalues -- 0.70515 0.70795 0.71051 0.72419 0.72983 Alpha virt. eigenvalues -- 0.73647 0.74176 0.74503 0.76296 0.76757 Alpha virt. eigenvalues -- 0.77334 0.77465 0.78076 0.78478 0.79458 Alpha virt. eigenvalues -- 0.80439 0.80817 0.81241 0.82437 0.82754 Alpha virt. eigenvalues -- 0.83464 0.84477 0.84718 0.84929 0.85807 Alpha virt. eigenvalues -- 0.86032 0.86822 0.87731 0.88256 0.88587 Alpha virt. eigenvalues -- 0.89329 0.89992 0.90449 0.91604 0.91981 Alpha virt. eigenvalues -- 0.92781 0.93241 0.93540 0.94191 0.94500 Alpha virt. eigenvalues -- 0.94883 0.95847 0.96619 0.97320 0.97880 Alpha virt. eigenvalues -- 0.98454 0.99544 0.99944 1.00366 1.01140 Alpha virt. eigenvalues -- 1.01717 1.02285 1.02989 1.03503 1.03904 Alpha virt. eigenvalues -- 1.04566 1.04857 1.05167 1.05616 1.06764 Alpha virt. eigenvalues -- 1.07078 1.08003 1.08202 1.08859 1.09485 Alpha virt. eigenvalues -- 1.10491 1.11808 1.12554 1.13163 1.13737 Alpha virt. eigenvalues -- 1.14767 1.15884 1.16015 1.16987 1.17545 Alpha virt. eigenvalues -- 1.18770 1.19424 1.19830 1.20958 1.21948 Alpha virt. eigenvalues -- 1.22472 1.22878 1.23542 1.24266 1.25921 Alpha virt. eigenvalues -- 1.26611 1.27632 1.27800 1.28475 1.28969 Alpha virt. eigenvalues -- 1.29758 1.30553 1.31252 1.32576 1.33579 Alpha virt. eigenvalues -- 1.34079 1.35270 1.35949 1.37536 1.37644 Alpha virt. eigenvalues -- 1.38687 1.40132 1.40260 1.40981 1.42260 Alpha virt. eigenvalues -- 1.43598 1.43833 1.44109 1.44785 1.46255 Alpha virt. eigenvalues -- 1.47180 1.47499 1.48620 1.48891 1.49340 Alpha virt. eigenvalues -- 1.50546 1.50887 1.52215 1.53025 1.53737 Alpha virt. eigenvalues -- 1.55079 1.55208 1.55884 1.57083 1.57304 Alpha virt. eigenvalues -- 1.57832 1.58368 1.58684 1.60596 1.61086 Alpha virt. eigenvalues -- 1.61817 1.62506 1.63535 1.64523 1.64883 Alpha virt. eigenvalues -- 1.64969 1.65490 1.66457 1.67328 1.67869 Alpha virt. eigenvalues -- 1.68694 1.69932 1.70142 1.70791 1.71992 Alpha virt. eigenvalues -- 1.73114 1.73374 1.74432 1.75208 1.76672 Alpha virt. eigenvalues -- 1.77241 1.78499 1.79360 1.80536 1.80585 Alpha virt. eigenvalues -- 1.81142 1.82030 1.83306 1.84258 1.84855 Alpha virt. eigenvalues -- 1.86115 1.86469 1.87129 1.88365 1.89167 Alpha virt. eigenvalues -- 1.90270 1.91003 1.92394 1.93342 1.94179 Alpha virt. eigenvalues -- 1.95056 1.96097 1.97686 1.98005 1.98112 Alpha virt. eigenvalues -- 2.00020 2.01017 2.03689 2.03880 2.05373 Alpha virt. eigenvalues -- 2.06301 2.06791 2.08607 2.08939 2.09885 Alpha virt. eigenvalues -- 2.11120 2.12348 2.12683 2.13796 2.13959 Alpha virt. eigenvalues -- 2.14893 2.16235 2.17563 2.18539 2.19221 Alpha virt. eigenvalues -- 2.20041 2.21229 2.22237 2.22754 2.24628 Alpha virt. eigenvalues -- 2.25243 2.26684 2.27367 2.27968 2.30172 Alpha virt. eigenvalues -- 2.31404 2.31974 2.33571 2.33995 2.36138 Alpha virt. eigenvalues -- 2.36294 2.37756 2.39830 2.40195 2.40906 Alpha virt. eigenvalues -- 2.43067 2.44122 2.45707 2.47232 2.48182 Alpha virt. eigenvalues -- 2.49152 2.49502 2.51405 2.52389 2.53840 Alpha virt. eigenvalues -- 2.56299 2.57624 2.58736 2.62233 2.62902 Alpha virt. eigenvalues -- 2.65556 2.66592 2.68179 2.70089 2.71072 Alpha virt. eigenvalues -- 2.71664 2.73787 2.76173 2.77150 2.79326 Alpha virt. eigenvalues -- 2.80888 2.82782 2.85066 2.87312 2.88524 Alpha virt. eigenvalues -- 2.91821 2.92522 2.95072 2.96560 2.98683 Alpha virt. eigenvalues -- 3.01326 3.02916 3.04787 3.05558 3.08219 Alpha virt. eigenvalues -- 3.10451 3.13531 3.15747 3.18429 3.18992 Alpha virt. eigenvalues -- 3.21854 3.22571 3.25044 3.25378 3.26168 Alpha virt. eigenvalues -- 3.28245 3.29174 3.29923 3.31579 3.34813 Alpha virt. eigenvalues -- 3.37094 3.37638 3.39334 3.40011 3.42072 Alpha virt. eigenvalues -- 3.42782 3.45427 3.46227 3.46814 3.47761 Alpha virt. eigenvalues -- 3.49089 3.49958 3.52252 3.52590 3.54606 Alpha virt. eigenvalues -- 3.56536 3.57769 3.58300 3.60046 3.61315 Alpha virt. eigenvalues -- 3.61500 3.61927 3.64727 3.65574 3.67388 Alpha virt. eigenvalues -- 3.67755 3.69225 3.71371 3.73290 3.73990 Alpha virt. eigenvalues -- 3.75168 3.76771 3.77435 3.78899 3.79686 Alpha virt. eigenvalues -- 3.80052 3.81724 3.83754 3.84562 3.86478 Alpha virt. eigenvalues -- 3.87545 3.89062 3.90485 3.93038 3.93683 Alpha virt. eigenvalues -- 3.95010 3.96510 3.97173 3.98416 3.98622 Alpha virt. eigenvalues -- 3.99857 4.02708 4.04626 4.06173 4.06626 Alpha virt. eigenvalues -- 4.08227 4.08739 4.10023 4.10490 4.11492 Alpha virt. eigenvalues -- 4.12772 4.14520 4.15780 4.16503 4.18394 Alpha virt. eigenvalues -- 4.20648 4.21117 4.24003 4.24418 4.28102 Alpha virt. eigenvalues -- 4.29023 4.30816 4.31625 4.34594 4.35343 Alpha virt. eigenvalues -- 4.35886 4.36592 4.39127 4.39496 4.40785 Alpha virt. eigenvalues -- 4.42508 4.43726 4.45511 4.46969 4.49991 Alpha virt. eigenvalues -- 4.51236 4.53583 4.53914 4.56723 4.57608 Alpha virt. eigenvalues -- 4.58475 4.59959 4.61548 4.63194 4.63643 Alpha virt. eigenvalues -- 4.64274 4.65320 4.67043 4.69573 4.70613 Alpha virt. eigenvalues -- 4.72697 4.73477 4.74386 4.76295 4.78332 Alpha virt. eigenvalues -- 4.79530 4.83561 4.85298 4.86699 4.89521 Alpha virt. eigenvalues -- 4.90977 4.92588 4.94516 4.95819 4.96360 Alpha virt. eigenvalues -- 4.97970 4.99397 5.01229 5.01955 5.02960 Alpha virt. eigenvalues -- 5.05498 5.07994 5.08426 5.10343 5.12304 Alpha virt. eigenvalues -- 5.13672 5.15065 5.16635 5.17911 5.18275 Alpha virt. eigenvalues -- 5.21240 5.21922 5.22998 5.24336 5.26083 Alpha virt. eigenvalues -- 5.26910 5.27340 5.29804 5.32736 5.36434 Alpha virt. eigenvalues -- 5.38857 5.40699 5.43007 5.44074 5.48273 Alpha virt. eigenvalues -- 5.50749 5.51987 5.55151 5.57852 5.58469 Alpha virt. eigenvalues -- 5.61149 5.64537 5.65937 5.68148 5.69838 Alpha virt. eigenvalues -- 5.78527 5.80388 5.83027 5.85929 5.88065 Alpha virt. eigenvalues -- 5.89839 5.92707 5.93999 5.95478 5.97454 Alpha virt. eigenvalues -- 5.99285 6.02240 6.03905 6.09416 6.10675 Alpha virt. eigenvalues -- 6.15890 6.21383 6.23708 6.25183 6.27062 Alpha virt. eigenvalues -- 6.29266 6.31767 6.37786 6.39378 6.41977 Alpha virt. eigenvalues -- 6.42680 6.44562 6.49257 6.50001 6.54419 Alpha virt. eigenvalues -- 6.54698 6.57514 6.62648 6.63840 6.65947 Alpha virt. eigenvalues -- 6.66705 6.68731 6.70428 6.73022 6.75529 Alpha virt. eigenvalues -- 6.78897 6.80827 6.82781 6.89836 6.91524 Alpha virt. eigenvalues -- 6.92579 6.93891 6.97987 6.99619 7.01900 Alpha virt. eigenvalues -- 7.04309 7.08381 7.09681 7.15866 7.18029 Alpha virt. eigenvalues -- 7.20464 7.25685 7.27567 7.29596 7.35026 Alpha virt. eigenvalues -- 7.39497 7.45985 7.48795 7.57565 7.74837 Alpha virt. eigenvalues -- 7.80615 7.85950 7.96241 8.22005 8.31413 Alpha virt. eigenvalues -- 8.37680 13.48633 14.80746 15.38783 15.49645 Alpha virt. eigenvalues -- 17.41141 17.52362 18.03449 18.24725 19.01333 Beta occ. eigenvalues -- -19.36688 -19.31699 -19.31481 -19.30770 -10.36569 Beta occ. eigenvalues -- -10.35153 -10.30506 -10.29413 -10.28081 -1.28310 Beta occ. eigenvalues -- -1.24160 -1.02822 -0.97316 -0.87572 -0.85207 Beta occ. eigenvalues -- -0.80542 -0.71540 -0.69164 -0.64294 -0.61223 Beta occ. eigenvalues -- -0.58389 -0.57640 -0.55407 -0.55233 -0.53221 Beta occ. eigenvalues -- -0.51335 -0.49160 -0.48978 -0.47493 -0.45854 Beta occ. eigenvalues -- -0.45311 -0.44282 -0.42395 -0.39630 -0.36032 Beta occ. eigenvalues -- -0.35138 Beta virt. eigenvalues -- -0.03455 0.03026 0.03276 0.03776 0.04491 Beta virt. eigenvalues -- 0.05206 0.05564 0.05624 0.06541 0.07301 Beta virt. eigenvalues -- 0.07724 0.08232 0.09462 0.10631 0.10728 Beta virt. eigenvalues -- 0.11365 0.11630 0.12096 0.12569 0.12923 Beta virt. eigenvalues -- 0.13290 0.13380 0.13995 0.14494 0.14787 Beta virt. eigenvalues -- 0.15169 0.15218 0.15590 0.16556 0.17178 Beta virt. eigenvalues -- 0.17501 0.18606 0.18846 0.19091 0.20117 Beta virt. eigenvalues -- 0.20569 0.21043 0.21936 0.22126 0.22308 Beta virt. eigenvalues -- 0.22930 0.23884 0.24143 0.24442 0.24657 Beta virt. eigenvalues -- 0.25406 0.26115 0.26337 0.26835 0.27537 Beta virt. eigenvalues -- 0.28272 0.28530 0.29063 0.29624 0.30098 Beta virt. eigenvalues -- 0.30679 0.30987 0.31496 0.32265 0.32483 Beta virt. eigenvalues -- 0.33123 0.33418 0.34228 0.34397 0.34769 Beta virt. eigenvalues -- 0.35124 0.35501 0.35973 0.37024 0.37134 Beta virt. eigenvalues -- 0.37534 0.38521 0.38647 0.38780 0.39526 Beta virt. eigenvalues -- 0.40182 0.40937 0.41441 0.41514 0.41678 Beta virt. eigenvalues -- 0.42462 0.42870 0.43305 0.43445 0.44345 Beta virt. eigenvalues -- 0.44786 0.44985 0.45289 0.46303 0.46516 Beta virt. eigenvalues -- 0.47139 0.47374 0.48181 0.48584 0.49203 Beta virt. eigenvalues -- 0.49896 0.50005 0.51214 0.51415 0.51755 Beta virt. eigenvalues -- 0.52451 0.53027 0.53691 0.54108 0.54695 Beta virt. eigenvalues -- 0.55190 0.56182 0.56409 0.56884 0.57542 Beta virt. eigenvalues -- 0.58251 0.58916 0.59683 0.60673 0.60810 Beta virt. eigenvalues -- 0.61723 0.62563 0.62954 0.63505 0.64065 Beta virt. eigenvalues -- 0.64871 0.65089 0.66026 0.67471 0.68037 Beta virt. eigenvalues -- 0.69012 0.70569 0.70859 0.71086 0.72430 Beta virt. eigenvalues -- 0.73048 0.73685 0.74268 0.74572 0.76403 Beta virt. eigenvalues -- 0.76839 0.77457 0.77624 0.78176 0.78680 Beta virt. eigenvalues -- 0.79518 0.80558 0.80924 0.81278 0.82535 Beta virt. eigenvalues -- 0.82809 0.83493 0.84602 0.84767 0.85100 Beta virt. eigenvalues -- 0.85863 0.86266 0.86941 0.87848 0.88294 Beta virt. eigenvalues -- 0.88724 0.89376 0.90052 0.90479 0.91671 Beta virt. eigenvalues -- 0.92029 0.92867 0.93276 0.93613 0.94278 Beta virt. eigenvalues -- 0.94564 0.95057 0.95891 0.96679 0.97479 Beta virt. eigenvalues -- 0.97965 0.98578 0.99617 1.00043 1.00397 Beta virt. eigenvalues -- 1.01158 1.01786 1.02301 1.03022 1.03574 Beta virt. eigenvalues -- 1.04003 1.04674 1.04885 1.05314 1.05657 Beta virt. eigenvalues -- 1.06813 1.07125 1.08053 1.08434 1.08932 Beta virt. eigenvalues -- 1.09515 1.10534 1.11857 1.12607 1.13189 Beta virt. eigenvalues -- 1.13892 1.14820 1.15890 1.16038 1.17053 Beta virt. eigenvalues -- 1.17605 1.18857 1.19466 1.19846 1.20971 Beta virt. eigenvalues -- 1.21999 1.22529 1.22946 1.23648 1.24321 Beta virt. eigenvalues -- 1.25952 1.26647 1.27705 1.27873 1.28505 Beta virt. eigenvalues -- 1.28985 1.29793 1.30618 1.31293 1.32622 Beta virt. eigenvalues -- 1.33630 1.34185 1.35319 1.36104 1.37667 Beta virt. eigenvalues -- 1.37730 1.38738 1.40166 1.40308 1.41040 Beta virt. eigenvalues -- 1.42342 1.43840 1.43852 1.44265 1.44924 Beta virt. eigenvalues -- 1.46414 1.47287 1.47679 1.48774 1.49138 Beta virt. eigenvalues -- 1.49468 1.50579 1.50932 1.52234 1.53086 Beta virt. eigenvalues -- 1.53885 1.55117 1.55312 1.55958 1.57112 Beta virt. eigenvalues -- 1.57391 1.57925 1.58405 1.58764 1.60641 Beta virt. eigenvalues -- 1.61143 1.61881 1.62543 1.63596 1.64590 Beta virt. eigenvalues -- 1.64993 1.65048 1.65588 1.66499 1.67377 Beta virt. eigenvalues -- 1.67934 1.68744 1.69978 1.70182 1.70841 Beta virt. eigenvalues -- 1.72053 1.73213 1.73497 1.74493 1.75346 Beta virt. eigenvalues -- 1.76730 1.77326 1.78606 1.79386 1.80598 Beta virt. eigenvalues -- 1.80650 1.81221 1.82059 1.83442 1.84315 Beta virt. eigenvalues -- 1.84893 1.86182 1.86517 1.87196 1.88409 Beta virt. eigenvalues -- 1.89199 1.90340 1.91162 1.92442 1.93401 Beta virt. eigenvalues -- 1.94309 1.95133 1.96158 1.97753 1.98145 Beta virt. eigenvalues -- 1.98282 2.00217 2.01151 2.03763 2.04184 Beta virt. eigenvalues -- 2.05618 2.06546 2.07029 2.08911 2.09146 Beta virt. eigenvalues -- 2.10071 2.11391 2.12530 2.12937 2.14114 Beta virt. eigenvalues -- 2.14983 2.15178 2.16547 2.17768 2.18854 Beta virt. eigenvalues -- 2.19658 2.20354 2.21512 2.22681 2.23082 Beta virt. eigenvalues -- 2.24733 2.25539 2.26816 2.27699 2.28575 Beta virt. eigenvalues -- 2.30499 2.31658 2.32241 2.33875 2.34331 Beta virt. eigenvalues -- 2.36341 2.36539 2.37863 2.40186 2.40328 Beta virt. eigenvalues -- 2.41183 2.43307 2.44419 2.46037 2.47649 Beta virt. eigenvalues -- 2.48317 2.49328 2.49836 2.51790 2.52522 Beta virt. eigenvalues -- 2.54079 2.56545 2.58259 2.58951 2.62391 Beta virt. eigenvalues -- 2.63055 2.65756 2.66796 2.68326 2.70273 Beta virt. eigenvalues -- 2.71331 2.71832 2.73944 2.76353 2.77428 Beta virt. eigenvalues -- 2.79535 2.81111 2.83263 2.85301 2.87441 Beta virt. eigenvalues -- 2.88807 2.92029 2.92674 2.95230 2.96701 Beta virt. eigenvalues -- 2.98932 3.01730 3.03125 3.04981 3.05803 Beta virt. eigenvalues -- 3.08560 3.10661 3.13628 3.15961 3.18492 Beta virt. eigenvalues -- 3.19170 3.22058 3.22666 3.25423 3.25576 Beta virt. eigenvalues -- 3.26214 3.28633 3.29243 3.30280 3.31999 Beta virt. eigenvalues -- 3.34917 3.37468 3.37776 3.39587 3.40373 Beta virt. eigenvalues -- 3.42147 3.42899 3.45494 3.46301 3.47015 Beta virt. eigenvalues -- 3.47855 3.49152 3.49999 3.52345 3.52683 Beta virt. eigenvalues -- 3.54735 3.56644 3.57878 3.58359 3.60099 Beta virt. eigenvalues -- 3.61369 3.61561 3.61987 3.64785 3.65651 Beta virt. eigenvalues -- 3.67418 3.67830 3.69290 3.71398 3.73340 Beta virt. eigenvalues -- 3.74060 3.75206 3.76837 3.77503 3.78967 Beta virt. eigenvalues -- 3.79735 3.80081 3.81771 3.83790 3.84583 Beta virt. eigenvalues -- 3.86501 3.87640 3.89122 3.90546 3.93081 Beta virt. eigenvalues -- 3.93780 3.95061 3.96542 3.97261 3.98471 Beta virt. eigenvalues -- 3.98874 3.99879 4.02782 4.04698 4.06229 Beta virt. eigenvalues -- 4.06751 4.08262 4.08785 4.10201 4.10616 Beta virt. eigenvalues -- 4.11556 4.12840 4.14550 4.15818 4.16531 Beta virt. eigenvalues -- 4.18561 4.20768 4.21212 4.24096 4.24505 Beta virt. eigenvalues -- 4.28184 4.29119 4.31016 4.31988 4.34663 Beta virt. eigenvalues -- 4.35764 4.36555 4.37491 4.39141 4.39780 Beta virt. eigenvalues -- 4.40944 4.42845 4.44140 4.45591 4.47227 Beta virt. eigenvalues -- 4.50291 4.51433 4.53648 4.54351 4.56775 Beta virt. eigenvalues -- 4.58259 4.58560 4.60052 4.62252 4.63417 Beta virt. eigenvalues -- 4.63744 4.64450 4.65544 4.67334 4.69894 Beta virt. eigenvalues -- 4.70704 4.73096 4.73642 4.74549 4.76347 Beta virt. eigenvalues -- 4.78725 4.79683 4.83652 4.85409 4.86789 Beta virt. eigenvalues -- 4.89902 4.91112 4.92876 4.94782 4.95860 Beta virt. eigenvalues -- 4.96449 4.98168 4.99525 5.01317 5.01997 Beta virt. eigenvalues -- 5.03075 5.05525 5.08017 5.08487 5.10453 Beta virt. eigenvalues -- 5.12384 5.13737 5.15162 5.16786 5.18030 Beta virt. eigenvalues -- 5.18319 5.21272 5.21939 5.23079 5.24375 Beta virt. eigenvalues -- 5.26125 5.26950 5.27399 5.29875 5.32769 Beta virt. eigenvalues -- 5.36461 5.38927 5.40739 5.43029 5.44145 Beta virt. eigenvalues -- 5.48362 5.50787 5.52039 5.55195 5.57863 Beta virt. eigenvalues -- 5.58515 5.61194 5.64578 5.65980 5.68181 Beta virt. eigenvalues -- 5.69985 5.78912 5.80793 5.83468 5.86141 Beta virt. eigenvalues -- 5.88341 5.89964 5.92879 5.94443 5.95739 Beta virt. eigenvalues -- 5.97967 6.00371 6.02825 6.04806 6.09558 Beta virt. eigenvalues -- 6.11055 6.15961 6.24960 6.25148 6.26020 Beta virt. eigenvalues -- 6.29622 6.30696 6.32327 6.38232 6.40103 Beta virt. eigenvalues -- 6.42164 6.43938 6.45292 6.49711 6.51591 Beta virt. eigenvalues -- 6.55033 6.55564 6.57829 6.62777 6.64756 Beta virt. eigenvalues -- 6.66685 6.67495 6.70761 6.71208 6.74338 Beta virt. eigenvalues -- 6.75655 6.82659 6.83922 6.86310 6.90084 Beta virt. eigenvalues -- 6.91542 6.93567 6.94404 6.98238 7.00247 Beta virt. eigenvalues -- 7.05456 7.06484 7.08518 7.09885 7.18294 Beta virt. eigenvalues -- 7.18662 7.23435 7.26562 7.28396 7.31409 Beta virt. eigenvalues -- 7.35342 7.41025 7.48797 7.49056 7.57570 Beta virt. eigenvalues -- 7.74848 7.81612 7.86003 7.97512 8.22008 Beta virt. eigenvalues -- 8.32318 8.37824 13.51481 14.80757 15.39883 Beta virt. eigenvalues -- 15.49910 17.41145 17.52376 18.03446 18.24738 Beta virt. eigenvalues -- 19.01340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.377405 0.319278 -0.013795 -0.026195 0.079347 0.010589 2 C 0.319278 6.101376 0.393162 0.501676 -0.194377 -0.109107 3 H -0.013795 0.393162 0.387412 0.011440 -0.040142 -0.010054 4 H -0.026195 0.501676 0.011440 0.396824 -0.094760 -0.036867 5 C 0.079347 -0.194377 -0.040142 -0.094760 5.738217 0.411847 6 H 0.010589 -0.109107 -0.010054 -0.036867 0.411847 0.584965 7 C -0.007861 0.094043 -0.007173 0.001366 -0.139842 -0.035433 8 H -0.002694 0.027193 0.006854 0.002614 -0.128511 -0.010036 9 H 0.015384 -0.084891 -0.039909 -0.009567 0.003074 0.024135 10 C -0.015702 -0.018052 0.008524 0.000472 0.056255 -0.000876 11 H 0.005693 -0.012661 -0.004195 0.001874 -0.005322 -0.014530 12 C -0.000435 0.010944 0.002136 0.000737 -0.038088 0.000242 13 H 0.000265 -0.000936 -0.000071 -0.000261 0.001080 0.000999 14 H -0.000132 0.001566 0.000452 0.000082 0.000684 0.000281 15 H -0.000035 0.001551 0.000028 0.000110 0.004110 0.000816 16 O -0.012900 0.067659 0.023950 0.019975 -0.128654 -0.034475 17 O 0.003079 -0.015657 -0.003354 -0.015314 -0.043927 0.006746 18 H -0.002120 0.027431 0.003705 0.013705 -0.026210 -0.004452 19 O -0.015597 -0.017602 -0.002154 0.001933 0.005304 -0.007681 20 O 0.012847 -0.003323 0.000182 -0.000259 -0.006677 -0.002556 7 8 9 10 11 12 1 H -0.007861 -0.002694 0.015384 -0.015702 0.005693 -0.000435 2 C 0.094043 0.027193 -0.084891 -0.018052 -0.012661 0.010944 3 H -0.007173 0.006854 -0.039909 0.008524 -0.004195 0.002136 4 H 0.001366 0.002614 -0.009567 0.000472 0.001874 0.000737 5 C -0.139842 -0.128511 0.003074 0.056255 -0.005322 -0.038088 6 H -0.035433 -0.010036 0.024135 -0.000876 -0.014530 0.000242 7 C 5.958862 0.461152 0.250821 -0.190106 -0.057145 0.078816 8 H 0.461152 0.482188 -0.070943 -0.029993 -0.006199 -0.008122 9 H 0.250821 -0.070943 0.678598 -0.030464 0.034010 -0.049524 10 C -0.190106 -0.029993 -0.030464 5.761450 0.297484 -0.262954 11 H -0.057145 -0.006199 0.034010 0.297484 0.587897 -0.136825 12 C 0.078816 -0.008122 -0.049524 -0.262954 -0.136825 6.271646 13 H 0.001723 -0.011186 0.003851 -0.022546 0.001014 0.421958 14 H -0.010283 -0.004624 -0.021432 -0.006288 -0.013366 0.380219 15 H -0.011290 0.000671 -0.002838 -0.056610 -0.038576 0.477360 16 O -0.012381 0.011118 -0.017618 0.012980 0.001142 -0.002440 17 O -0.030982 -0.008900 0.000871 -0.004117 0.000448 -0.000161 18 H 0.003505 -0.000720 -0.000639 0.001729 0.000150 0.000402 19 O 0.030941 0.006734 -0.011087 0.000894 -0.049876 0.012861 20 O -0.009052 -0.002007 -0.002951 -0.127155 0.084737 0.002772 13 14 15 16 17 18 1 H 0.000265 -0.000132 -0.000035 -0.012900 0.003079 -0.002120 2 C -0.000936 0.001566 0.001551 0.067659 -0.015657 0.027431 3 H -0.000071 0.000452 0.000028 0.023950 -0.003354 0.003705 4 H -0.000261 0.000082 0.000110 0.019975 -0.015314 0.013705 5 C 0.001080 0.000684 0.004110 -0.128654 -0.043927 -0.026210 6 H 0.000999 0.000281 0.000816 -0.034475 0.006746 -0.004452 7 C 0.001723 -0.010283 -0.011290 -0.012381 -0.030982 0.003505 8 H -0.011186 -0.004624 0.000671 0.011118 -0.008900 -0.000720 9 H 0.003851 -0.021432 -0.002838 -0.017618 0.000871 -0.000639 10 C -0.022546 -0.006288 -0.056610 0.012980 -0.004117 0.001729 11 H 0.001014 -0.013366 -0.038576 0.001142 0.000448 0.000150 12 C 0.421958 0.380219 0.477360 -0.002440 -0.000161 0.000402 13 H 0.360914 -0.001286 -0.001922 -0.000125 -0.000167 0.000030 14 H -0.001286 0.413884 -0.013451 0.000431 0.000114 0.000027 15 H -0.001922 -0.013451 0.390203 0.000013 -0.000011 0.000033 16 O -0.000125 0.000431 0.000013 8.715770 -0.181863 0.031331 17 O -0.000167 0.000114 -0.000011 -0.181863 8.460463 0.166237 18 H 0.000030 0.000027 0.000033 0.031331 0.166237 0.604204 19 O -0.004119 0.022626 -0.003581 -0.000892 -0.000499 -0.000035 20 O -0.002685 0.008428 -0.017501 0.000478 -0.000040 0.000009 19 20 1 H -0.015597 0.012847 2 C -0.017602 -0.003323 3 H -0.002154 0.000182 4 H 0.001933 -0.000259 5 C 0.005304 -0.006677 6 H -0.007681 -0.002556 7 C 0.030941 -0.009052 8 H 0.006734 -0.002007 9 H -0.011087 -0.002951 10 C 0.000894 -0.127155 11 H -0.049876 0.084737 12 C 0.012861 0.002772 13 H -0.004119 -0.002685 14 H 0.022626 0.008428 15 H -0.003581 -0.017501 16 O -0.000892 0.000478 17 O -0.000499 -0.000040 18 H -0.000035 0.000009 19 O 8.567205 -0.324384 20 O -0.324384 8.804211 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002512 -0.000011 0.000685 0.000475 0.000149 -0.001386 2 C -0.000011 -0.001494 -0.002449 -0.000870 0.000818 -0.000201 3 H 0.000685 -0.002449 0.001061 0.000390 0.001837 -0.001058 4 H 0.000475 -0.000870 0.000390 0.000484 0.000384 0.000302 5 C 0.000149 0.000818 0.001837 0.000384 0.009750 0.001324 6 H -0.001386 -0.000201 -0.001058 0.000302 0.001324 0.002036 7 C -0.001075 0.002248 -0.000358 -0.000829 -0.010742 0.002662 8 H -0.000152 -0.000579 -0.000560 -0.000125 0.002678 0.000664 9 H -0.000063 0.002339 0.001193 -0.000009 -0.003748 0.000964 10 C 0.001597 -0.004407 -0.000048 0.000607 0.008251 -0.005333 11 H 0.000071 0.002273 0.000366 0.000027 -0.003835 0.001699 12 C 0.000655 -0.001098 -0.000114 -0.000026 -0.002658 -0.002070 13 H -0.000058 0.000303 -0.000024 0.000022 -0.001249 -0.000003 14 H 0.000015 -0.000297 0.000010 -0.000014 0.000510 -0.000065 15 H 0.000164 -0.000367 0.000029 -0.000021 0.000290 -0.000205 16 O 0.000192 -0.000596 0.000227 -0.000176 0.000132 -0.000599 17 O 0.000064 -0.000195 0.000050 0.000006 -0.000573 -0.000591 18 H 0.000037 0.000042 0.000073 -0.000058 -0.000089 -0.000033 19 O -0.007110 0.002710 -0.001332 -0.000726 -0.003039 0.002910 20 O 0.003096 0.002232 0.000796 0.000296 -0.003320 -0.000284 7 8 9 10 11 12 1 H -0.001075 -0.000152 -0.000063 0.001597 0.000071 0.000655 2 C 0.002248 -0.000579 0.002339 -0.004407 0.002273 -0.001098 3 H -0.000358 -0.000560 0.001193 -0.000048 0.000366 -0.000114 4 H -0.000829 -0.000125 -0.000009 0.000607 0.000027 -0.000026 5 C -0.010742 0.002678 -0.003748 0.008251 -0.003835 -0.002658 6 H 0.002662 0.000664 0.000964 -0.005333 0.001699 -0.002070 7 C 0.021563 -0.002441 -0.001267 -0.020812 -0.001766 0.006136 8 H -0.002441 -0.001684 0.003714 0.000048 0.002519 -0.003373 9 H -0.001267 0.003714 -0.010974 0.002544 -0.003207 0.005982 10 C -0.020812 0.000048 0.002544 0.008617 0.000216 -0.008175 11 H -0.001766 0.002519 -0.003207 0.000216 -0.009602 0.010559 12 C 0.006136 -0.003373 0.005982 -0.008175 0.010559 0.016533 13 H 0.000929 0.000581 -0.000607 -0.009132 -0.002504 0.007992 14 H 0.001900 -0.000778 0.001292 0.002244 0.001395 -0.003110 15 H -0.000741 -0.000557 0.000750 0.007487 0.004112 -0.005197 16 O 0.000326 -0.000661 0.000742 0.000058 0.000052 0.000085 17 O 0.000556 -0.000274 0.000281 0.000055 0.000016 0.000041 18 H -0.000026 0.000005 -0.000036 0.000042 -0.000027 0.000022 19 O 0.005946 0.000688 -0.000553 0.014608 -0.006817 -0.012921 20 O 0.002463 0.000114 -0.000314 -0.001586 0.001292 0.001675 13 14 15 16 17 18 1 H -0.000058 0.000015 0.000164 0.000192 0.000064 0.000037 2 C 0.000303 -0.000297 -0.000367 -0.000596 -0.000195 0.000042 3 H -0.000024 0.000010 0.000029 0.000227 0.000050 0.000073 4 H 0.000022 -0.000014 -0.000021 -0.000176 0.000006 -0.000058 5 C -0.001249 0.000510 0.000290 0.000132 -0.000573 -0.000089 6 H -0.000003 -0.000065 -0.000205 -0.000599 -0.000591 -0.000033 7 C 0.000929 0.001900 -0.000741 0.000326 0.000556 -0.000026 8 H 0.000581 -0.000778 -0.000557 -0.000661 -0.000274 0.000005 9 H -0.000607 0.001292 0.000750 0.000742 0.000281 -0.000036 10 C -0.009132 0.002244 0.007487 0.000058 0.000055 0.000042 11 H -0.002504 0.001395 0.004112 0.000052 0.000016 -0.000027 12 C 0.007992 -0.003110 -0.005197 0.000085 0.000041 0.000022 13 H 0.000456 0.001451 0.002022 0.000044 0.000000 -0.000002 14 H 0.001451 -0.001094 -0.001139 -0.000069 0.000000 0.000003 15 H 0.002022 -0.001139 -0.005915 0.000000 0.000006 0.000004 16 O 0.000044 -0.000069 0.000000 0.000082 0.000293 -0.000011 17 O 0.000000 0.000000 0.000006 0.000293 0.000255 0.000047 18 H -0.000002 0.000003 0.000004 -0.000011 0.000047 0.000017 19 O 0.002091 -0.000793 -0.005320 -0.000182 -0.000070 -0.000040 20 O -0.000468 -0.001478 0.001320 0.000054 0.000024 -0.000001 19 20 1 H -0.007110 0.003096 2 C 0.002710 0.002232 3 H -0.001332 0.000796 4 H -0.000726 0.000296 5 C -0.003039 -0.003320 6 H 0.002910 -0.000284 7 C 0.005946 0.002463 8 H 0.000688 0.000114 9 H -0.000553 -0.000314 10 C 0.014608 -0.001586 11 H -0.006817 0.001292 12 C -0.012921 0.001675 13 H 0.002091 -0.000468 14 H -0.000793 -0.001478 15 H -0.005320 0.001320 16 O -0.000182 0.000054 17 O -0.000070 0.000024 18 H -0.000040 -0.000001 19 O 0.465141 -0.166549 20 O -0.166549 0.866539 Mulliken charges and spin densities: 1 2 1 H 0.273581 -0.000144 2 C -1.089272 0.000401 3 H 0.283002 0.000774 4 H 0.230415 0.000141 5 C 0.546592 -0.003131 6 H 0.225448 0.000734 7 C -0.369679 0.004672 8 H 0.285409 -0.000174 9 H 0.331119 -0.000977 10 C 0.625075 -0.003117 11 H 0.324247 -0.003162 12 C -1.161545 0.010939 13 H 0.253469 0.001843 14 H 0.242069 -0.000017 15 H 0.270919 -0.003279 16 O -0.493497 -0.000009 17 O -0.332965 -0.000008 18 H 0.181678 -0.000031 19 O -0.210991 0.288644 20 O -0.415072 0.705902 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.302274 0.001171 5 C 0.772040 -0.002398 7 C 0.246849 0.003521 10 C 0.949323 -0.006279 12 C -0.395089 0.009486 16 O -0.493497 -0.000009 17 O -0.151287 -0.000039 19 O -0.210991 0.288644 20 O -0.415072 0.705902 APT charges: 1 1 H 0.016354 2 C -0.038504 3 H 0.001673 4 H 0.000518 5 C 0.482409 6 H -0.057591 7 C -0.003749 8 H 0.003103 9 H 0.007044 10 C 0.441621 11 H -0.030959 12 C -0.012633 13 H 0.012097 14 H 0.005094 15 H 0.009771 16 O -0.326605 17 O -0.320337 18 H 0.244683 19 O -0.331980 20 O -0.102009 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.019959 5 C 0.424818 7 C 0.006398 10 C 0.410662 12 C 0.014329 16 O -0.326605 17 O -0.075654 19 O -0.331980 20 O -0.102009 Electronic spatial extent (au): = 1651.5757 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6680 Y= -0.8385 Z= 0.0580 Tot= 1.0736 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.2832 YY= -55.5974 ZZ= -54.1356 XY= -11.6908 XZ= -3.3011 YZ= 0.5764 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9444 YY= 0.7413 ZZ= 2.2031 XY= -11.6908 XZ= -3.3011 YZ= 0.5764 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.2661 YYY= -0.6517 ZZZ= 1.5240 XYY= -5.3525 XXY= 6.4920 XXZ= 14.3447 XZZ= -1.0217 YZZ= 0.6712 YYZ= -1.1916 XYZ= -2.2147 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1400.6334 YYYY= -425.9550 ZZZZ= -110.6082 XXXY= -91.1088 XXXZ= -56.1646 YYYX= 9.1116 YYYZ= 1.4404 ZZZX= 1.3394 ZZZY= 0.4646 XXYY= -332.6863 XXZZ= -268.1536 YYZZ= -88.7432 XXYZ= 5.3135 YYXZ= -0.6876 ZZXY= 4.1526 N-N= 4.904134482068D+02 E-N=-2.147656044560D+03 KE= 4.950175171134D+02 Exact polarizability: 99.907 0.676 82.687 -1.263 -1.291 69.340 Approx polarizability: 93.702 3.096 85.787 -1.588 -2.210 83.029 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00015 0.65081 0.23223 0.21709 2 C(13) 0.00064 0.72156 0.25747 0.24069 3 H(1) 0.00003 0.14571 0.05199 0.04860 4 H(1) 0.00019 0.86089 0.30719 0.28716 5 C(13) -0.00030 -0.33435 -0.11930 -0.11153 6 H(1) 0.00010 0.45671 0.16296 0.15234 7 C(13) 0.00038 0.42166 0.15046 0.14065 8 H(1) -0.00033 -1.46994 -0.52451 -0.49032 9 H(1) -0.00021 -0.95141 -0.33949 -0.31736 10 C(13) -0.01052 -11.82764 -4.22040 -3.94528 11 H(1) 0.00263 11.75508 4.19450 3.92107 12 C(13) 0.00615 6.91642 2.46795 2.30707 13 H(1) 0.00001 0.05394 0.01925 0.01799 14 H(1) -0.00017 -0.76359 -0.27247 -0.25471 15 H(1) -0.00030 -1.34644 -0.48044 -0.44912 16 O(17) 0.00011 -0.06629 -0.02365 -0.02211 17 O(17) -0.00003 0.01671 0.00596 0.00557 18 H(1) 0.00000 -0.00236 -0.00084 -0.00079 19 O(17) 0.04066 -24.65076 -8.79600 -8.22261 20 O(17) 0.03939 -23.87832 -8.52038 -7.96495 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.009349 -0.003928 -0.005420 2 Atom 0.006929 -0.003363 -0.003565 3 Atom 0.005020 -0.002790 -0.002230 4 Atom 0.002914 -0.001362 -0.001552 5 Atom 0.004609 -0.002009 -0.002600 6 Atom 0.002783 -0.001576 -0.001207 7 Atom 0.004089 0.000731 -0.004820 8 Atom 0.000737 0.001724 -0.002462 9 Atom 0.002965 -0.000280 -0.002685 10 Atom -0.001711 0.010399 -0.008688 11 Atom -0.002458 0.000827 0.001631 12 Atom 0.003825 0.012314 -0.016138 13 Atom -0.002601 0.005437 -0.002836 14 Atom -0.004972 0.007720 -0.002748 15 Atom -0.004382 0.012032 -0.007650 16 Atom 0.001860 -0.001031 -0.000829 17 Atom 0.001025 -0.000356 -0.000669 18 Atom 0.001138 -0.000562 -0.000575 19 Atom 0.323352 -0.032896 -0.290457 20 Atom 0.613449 -0.076293 -0.537155 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005497 0.003017 -0.001789 2 Atom -0.001659 0.000286 -0.000091 3 Atom -0.001730 -0.002745 0.000505 4 Atom -0.000965 0.000374 -0.000129 5 Atom 0.002702 0.000886 0.000610 6 Atom 0.001762 0.001975 0.000691 7 Atom 0.007589 -0.001966 -0.000988 8 Atom 0.003630 0.000080 0.000079 9 Atom 0.005789 -0.004100 -0.003407 10 Atom 0.009487 0.001510 0.008197 11 Atom 0.009186 0.007793 0.011446 12 Atom -0.016295 -0.003966 0.004610 13 Atom 0.001069 0.000548 0.002885 14 Atom -0.001378 0.000761 -0.004303 15 Atom -0.005084 -0.002446 0.003480 16 Atom 0.001045 -0.000285 0.000126 17 Atom 0.000357 0.000107 -0.000075 18 Atom 0.000192 -0.000081 -0.000016 19 Atom -0.936591 0.820489 -0.618329 20 Atom -1.749404 1.432780 -1.150241 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0067 -3.553 -1.268 -1.185 0.0875 0.6630 0.7435 1 H(1) Bbb -0.0054 -2.855 -1.019 -0.952 0.3809 0.6674 -0.6399 Bcc 0.0120 6.408 2.287 2.138 0.9205 -0.3392 0.1941 Baa -0.0037 -0.490 -0.175 -0.163 0.1203 0.8545 0.5053 2 C(13) Bbb -0.0035 -0.476 -0.170 -0.159 -0.1021 -0.4957 0.8625 Bcc 0.0072 0.966 0.345 0.322 0.9875 -0.1554 0.0276 Baa -0.0032 -1.718 -0.613 -0.573 0.3559 0.6825 0.6383 3 H(1) Bbb -0.0031 -1.642 -0.586 -0.548 -0.0882 0.7045 -0.7042 Bcc 0.0063 3.361 1.199 1.121 0.9304 -0.1943 -0.3109 Baa -0.0016 -0.867 -0.309 -0.289 0.0751 0.6474 0.7585 4 H(1) Bbb -0.0015 -0.816 -0.291 -0.272 0.2136 0.7325 -0.6464 Bcc 0.0032 1.683 0.601 0.561 0.9740 -0.2106 0.0833 Baa -0.0032 -0.423 -0.151 -0.141 -0.2203 0.8107 -0.5425 5 C(13) Bbb -0.0026 -0.342 -0.122 -0.114 -0.2836 0.4789 0.8308 Bcc 0.0057 0.765 0.273 0.255 0.9333 0.3368 0.1244 Baa -0.0022 -1.174 -0.419 -0.392 -0.3458 0.9376 0.0360 6 H(1) Bbb -0.0020 -1.075 -0.383 -0.358 -0.3265 -0.1562 0.9322 Bcc 0.0042 2.249 0.802 0.750 0.8797 0.3106 0.3601 Baa -0.0057 -0.767 -0.274 -0.256 0.5598 -0.5664 0.6049 7 C(13) Bbb -0.0048 -0.640 -0.228 -0.214 -0.2942 0.5466 0.7840 Bcc 0.0105 1.407 0.502 0.469 0.7747 0.6168 -0.1393 Baa -0.0025 -1.315 -0.469 -0.439 -0.2004 0.1555 0.9673 8 H(1) Bbb -0.0024 -1.297 -0.463 -0.433 0.7261 -0.6392 0.2532 Bcc 0.0049 2.612 0.932 0.871 0.6577 0.7531 0.0152 Baa -0.0051 -2.719 -0.970 -0.907 0.0036 0.5747 0.8183 9 H(1) Bbb -0.0046 -2.432 -0.868 -0.811 0.6860 -0.5968 0.4162 Bcc 0.0097 5.151 1.838 1.718 0.7276 0.5599 -0.3964 Baa -0.0122 -1.641 -0.585 -0.547 0.2564 -0.4225 0.8694 10 C(13) Bbb -0.0057 -0.771 -0.275 -0.257 0.8638 -0.3034 -0.4022 Bcc 0.0180 2.412 0.861 0.804 0.4337 0.8541 0.2872 Baa -0.0108 -5.789 -2.066 -1.931 -0.4512 0.7800 -0.4336 11 H(1) Bbb -0.0085 -4.509 -1.609 -1.504 0.7502 0.0685 -0.6576 Bcc 0.0193 10.298 3.674 3.435 0.4833 0.6220 0.6161 Baa -0.0170 -2.285 -0.815 -0.762 0.1177 -0.0900 0.9890 12 C(13) Bbb -0.0088 -1.175 -0.419 -0.392 0.7865 0.6164 -0.0375 Bcc 0.0258 3.460 1.235 1.154 -0.6063 0.7822 0.1434 Baa -0.0038 -2.018 -0.720 -0.673 -0.1900 -0.2730 0.9430 13 H(1) Bbb -0.0027 -1.449 -0.517 -0.483 0.9732 -0.1787 0.1444 Bcc 0.0065 3.467 1.237 1.156 0.1291 0.9452 0.2997 Baa -0.0052 -2.779 -0.991 -0.927 0.9594 0.0085 -0.2819 14 H(1) Bbb -0.0042 -2.253 -0.804 -0.751 0.2608 0.3538 0.8982 Bcc 0.0094 5.031 1.795 1.678 -0.1073 0.9353 -0.3372 Baa -0.0090 -4.796 -1.711 -1.600 0.4288 -0.0456 0.9023 15 H(1) Bbb -0.0052 -2.791 -0.996 -0.931 0.8585 0.3317 -0.3912 Bcc 0.0142 7.587 2.707 2.531 -0.2814 0.9423 0.1814 Baa -0.0014 0.104 0.037 0.035 -0.3107 0.8922 -0.3278 16 O(17) Bbb -0.0008 0.056 0.020 0.019 -0.0309 0.3352 0.9417 Bcc 0.0022 -0.160 -0.057 -0.053 0.9500 0.3027 -0.0765 Baa -0.0007 0.051 0.018 0.017 -0.1242 0.3233 0.9381 17 O(17) Bbb -0.0004 0.029 0.011 0.010 -0.2028 0.9172 -0.3429 Bcc 0.0011 -0.081 -0.029 -0.027 0.9713 0.2329 0.0484 Baa -0.0006 -0.314 -0.112 -0.105 -0.0625 0.8095 0.5837 18 H(1) Bbb -0.0006 -0.306 -0.109 -0.102 0.1028 -0.5766 0.8106 Bcc 0.0012 0.620 0.221 0.207 0.9927 0.1107 -0.0472 Baa -0.8653 62.610 22.341 20.884 -0.6636 -0.2142 0.7168 19 O(17) Bbb -0.7783 56.314 20.094 18.784 0.2983 0.8029 0.5161 Bcc 1.6435 -118.923 -42.435 -39.669 0.6861 -0.5563 0.4689 Baa -1.5249 110.340 39.372 36.805 0.7265 0.5387 -0.4266 20 O(17) Bbb -1.4798 107.078 38.208 35.717 -0.0083 0.6277 0.7784 Bcc 3.0047 -217.418 -77.580 -72.523 0.6871 -0.5620 0.4605 --------------------------------------------------------------------------------- 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 --- -7.8668 -0.0003 0.0008 0.0015 4.9795 6.7041 Low frequencies --- 35.8974 70.5976 88.4482 Diagonal vibrational polarizability: 39.1438051 35.8977286 89.9134383 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 -- 35.8716 70.5896 88.4427 Red. masses -- 3.8984 7.2592 4.3763 Frc consts -- 0.0030 0.0213 0.0202 IR Inten -- 3.6583 3.6167 1.0180 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.14 0.47 0.15 -0.08 -0.06 0.07 -0.01 0.04 2 6 -0.07 0.02 0.32 0.19 -0.06 0.02 0.02 0.04 0.01 3 1 -0.16 -0.15 0.36 0.32 -0.10 0.02 -0.06 0.11 0.00 4 1 -0.06 0.05 0.33 0.18 0.00 0.14 0.06 0.03 -0.10 5 6 0.02 0.07 0.08 0.07 -0.04 -0.03 0.02 0.02 0.11 6 1 0.11 0.24 0.05 0.05 0.01 -0.04 0.07 -0.06 0.12 7 6 0.00 0.02 0.04 0.01 -0.16 -0.08 0.01 0.06 0.19 8 1 -0.04 0.04 0.01 -0.01 -0.13 -0.22 -0.01 0.04 0.32 9 1 0.03 -0.01 0.04 -0.05 -0.30 -0.06 0.06 0.19 0.17 10 6 0.00 -0.03 0.02 0.04 -0.12 0.04 -0.03 0.01 0.07 11 1 0.01 -0.15 -0.02 0.12 -0.11 0.03 -0.14 0.12 0.11 12 6 0.00 -0.02 0.14 0.09 -0.07 0.12 -0.08 -0.07 -0.19 13 1 0.00 -0.08 0.24 0.17 -0.09 0.12 -0.22 0.01 -0.24 14 1 0.00 0.10 0.18 0.05 -0.04 0.13 0.05 -0.19 -0.23 15 1 0.00 -0.06 0.11 0.09 -0.02 0.16 -0.10 -0.10 -0.29 16 8 -0.01 -0.06 -0.12 0.03 0.03 -0.04 -0.03 0.08 0.08 17 8 0.03 0.01 -0.13 0.05 0.20 0.03 0.06 -0.13 -0.21 18 1 -0.04 -0.11 -0.08 0.13 0.18 0.09 -0.09 -0.01 -0.40 19 8 0.01 0.04 -0.12 -0.04 -0.11 0.08 0.14 -0.09 0.12 20 8 0.01 -0.04 -0.19 -0.42 0.25 -0.13 -0.11 0.08 -0.10 4 5 6 A A A Frequencies -- 137.1843 170.4643 245.6023 Red. masses -- 3.5592 3.8750 1.1258 Frc consts -- 0.0395 0.0663 0.0400 IR Inten -- 4.3703 0.8129 52.1536 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.04 0.21 0.07 -0.17 -0.02 -0.16 0.01 -0.31 2 6 -0.14 -0.04 -0.07 0.05 -0.12 0.00 0.03 -0.01 -0.01 3 1 -0.49 -0.03 -0.04 0.04 -0.06 -0.01 0.39 0.02 -0.05 4 1 -0.03 -0.06 -0.37 0.07 -0.13 -0.05 -0.12 -0.07 0.30 5 6 0.01 -0.04 -0.06 0.02 -0.14 0.09 0.00 -0.01 0.01 6 1 0.16 -0.06 -0.07 0.11 -0.20 0.09 0.02 -0.02 0.01 7 6 0.02 0.08 0.11 0.01 -0.09 0.18 0.00 0.01 0.03 8 1 0.05 0.04 0.28 0.06 -0.12 0.27 0.02 0.00 0.06 9 1 0.00 0.27 0.09 0.06 0.02 0.16 0.00 0.05 0.03 10 6 0.02 0.03 0.06 -0.07 -0.01 0.03 -0.01 0.02 0.02 11 1 0.00 0.07 0.08 -0.24 -0.04 0.03 -0.02 0.02 0.02 12 6 -0.04 -0.04 -0.03 0.11 0.15 -0.11 -0.04 -0.01 0.00 13 1 -0.12 0.00 -0.06 0.11 0.07 0.01 0.05 0.10 -0.20 14 1 -0.01 -0.10 -0.05 0.39 0.23 -0.11 -0.20 -0.19 -0.04 15 1 -0.03 -0.09 -0.06 -0.01 0.27 -0.35 0.02 0.05 0.20 16 8 0.01 -0.16 -0.17 -0.08 -0.03 0.00 0.00 -0.03 -0.02 17 8 -0.03 0.16 0.12 0.05 0.20 -0.09 0.02 0.04 -0.02 18 1 0.11 -0.02 0.35 0.05 0.19 -0.08 -0.30 -0.52 0.24 19 8 0.14 -0.02 0.08 -0.13 0.07 -0.06 0.01 0.02 0.01 20 8 0.00 0.05 -0.06 0.02 -0.08 0.02 0.01 -0.01 -0.02 7 8 9 A A A Frequencies -- 246.8143 268.7246 287.5508 Red. masses -- 1.0733 2.6909 1.8556 Frc consts -- 0.0385 0.1145 0.0904 IR Inten -- 14.8405 13.4570 34.7003 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.05 -0.12 0.05 0.12 0.23 -0.09 0.04 -0.21 2 6 0.00 0.03 -0.01 -0.08 0.09 -0.03 0.06 0.01 0.02 3 1 0.14 0.03 -0.02 -0.45 0.15 -0.01 0.36 0.00 -0.01 4 1 -0.06 -0.01 0.11 0.00 -0.01 -0.36 -0.04 0.00 0.26 5 6 0.01 0.03 -0.01 0.08 0.07 0.03 0.05 0.01 -0.02 6 1 0.01 0.03 -0.01 0.12 0.04 0.03 0.11 0.03 -0.02 7 6 -0.01 0.01 0.00 0.03 0.02 0.05 0.01 0.05 0.07 8 1 -0.03 0.02 0.01 -0.09 0.03 0.13 -0.01 0.03 0.21 9 1 -0.01 0.03 0.00 0.12 0.10 0.03 0.04 0.20 0.05 10 6 0.00 -0.01 -0.01 -0.01 -0.09 -0.05 -0.04 0.01 -0.01 11 1 -0.01 -0.01 -0.01 -0.04 -0.14 -0.06 -0.07 -0.03 -0.02 12 6 0.00 -0.01 -0.01 0.01 -0.06 -0.03 -0.11 -0.05 -0.02 13 1 -0.25 -0.20 0.41 0.10 -0.01 -0.16 -0.22 -0.03 -0.01 14 1 0.36 0.37 0.07 -0.09 -0.18 -0.06 -0.13 -0.06 -0.02 15 1 -0.10 -0.17 -0.46 0.03 0.00 0.10 -0.08 -0.16 -0.04 16 8 0.02 0.00 -0.02 0.12 0.02 0.02 0.07 -0.06 -0.08 17 8 0.00 0.00 0.00 0.13 0.02 0.00 0.03 -0.04 0.04 18 1 -0.16 -0.30 0.15 -0.16 -0.45 0.20 0.43 0.51 -0.17 19 8 0.00 -0.03 0.01 -0.17 -0.03 -0.08 -0.09 0.04 -0.04 20 8 -0.01 0.00 0.03 -0.08 -0.01 0.08 -0.02 0.02 0.04 10 11 12 A A A Frequencies -- 318.7238 323.2913 369.9503 Red. masses -- 3.3369 2.0206 3.3182 Frc consts -- 0.1997 0.1244 0.2676 IR Inten -- 9.8691 5.4526 3.3073 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 -0.18 0.18 0.48 -0.19 0.31 -0.20 0.11 -0.09 2 6 0.01 -0.13 0.01 0.21 -0.01 0.01 -0.11 0.00 -0.03 3 1 -0.18 -0.15 0.03 -0.11 -0.07 0.05 -0.10 0.07 -0.04 4 1 0.11 -0.08 -0.15 0.44 0.21 -0.27 -0.19 -0.15 -0.03 5 6 -0.03 -0.12 0.04 0.02 0.01 -0.03 0.03 -0.01 0.01 6 1 -0.11 -0.16 0.05 0.05 0.03 -0.04 -0.01 0.00 0.01 7 6 0.05 -0.02 -0.06 -0.04 -0.01 0.01 -0.03 -0.08 -0.09 8 1 0.14 -0.04 -0.05 -0.01 -0.01 -0.03 0.02 -0.01 -0.48 9 1 0.13 -0.03 -0.06 -0.10 -0.04 0.01 -0.16 -0.46 -0.04 10 6 0.02 0.06 -0.10 -0.07 0.06 0.04 -0.07 0.11 0.09 11 1 0.07 0.04 -0.11 -0.09 0.08 0.05 -0.05 0.19 0.11 12 6 -0.18 -0.10 0.04 -0.09 0.06 0.00 -0.12 0.08 0.01 13 1 -0.41 -0.13 0.19 -0.13 0.07 0.00 -0.23 0.09 0.04 14 1 -0.28 0.05 0.09 -0.07 0.04 0.00 -0.07 0.08 0.00 15 1 -0.08 -0.42 0.00 -0.09 0.03 -0.02 -0.12 0.00 -0.07 16 8 -0.04 -0.01 0.11 0.04 -0.01 -0.05 0.11 -0.03 0.05 17 8 0.09 0.09 -0.07 -0.03 -0.06 0.03 0.20 0.04 -0.01 18 1 -0.13 -0.15 -0.01 -0.14 -0.32 0.17 0.22 0.13 -0.07 19 8 0.02 0.08 -0.08 -0.03 0.05 0.02 0.00 0.04 0.11 20 8 0.07 0.16 0.07 -0.01 -0.04 -0.04 -0.03 -0.13 -0.10 13 14 15 A A A Frequencies -- 442.5314 475.7271 565.7652 Red. masses -- 2.6269 2.5940 3.0332 Frc consts -- 0.3031 0.3459 0.5720 IR Inten -- 3.5084 3.0389 0.4177 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.06 0.06 0.10 -0.17 -0.25 -0.19 0.27 0.00 2 6 0.01 -0.06 0.02 0.04 0.14 -0.05 -0.02 -0.03 0.00 3 1 0.04 -0.17 0.04 0.10 0.56 -0.12 -0.13 0.00 0.00 4 1 0.04 0.04 0.09 0.12 0.15 -0.25 -0.20 -0.37 -0.01 5 6 -0.04 -0.03 -0.05 -0.03 0.05 0.21 0.18 -0.02 0.03 6 1 -0.10 -0.05 -0.04 0.03 0.13 0.19 0.39 -0.06 0.02 7 6 -0.01 0.11 -0.02 0.01 -0.04 0.01 0.07 -0.16 0.10 8 1 -0.01 0.05 0.35 -0.04 0.02 -0.24 0.08 -0.13 -0.07 9 1 0.13 0.47 -0.07 0.15 -0.31 0.03 0.16 -0.30 0.11 10 6 -0.08 0.03 -0.16 -0.03 0.00 -0.08 -0.07 0.02 -0.08 11 1 -0.04 0.11 -0.14 -0.06 0.01 -0.08 -0.21 0.04 -0.06 12 6 -0.04 0.15 0.05 -0.02 0.04 0.02 -0.11 0.09 0.01 13 1 0.23 0.00 0.15 0.09 -0.03 0.07 0.00 0.00 0.10 14 1 -0.22 0.37 0.13 -0.12 0.15 0.06 -0.27 0.23 0.07 15 1 -0.02 0.26 0.23 0.00 0.07 0.11 -0.05 0.07 0.14 16 8 0.03 -0.02 0.04 -0.06 -0.17 -0.03 0.04 0.15 -0.08 17 8 0.08 0.02 -0.01 0.00 0.01 -0.01 -0.12 -0.03 0.02 18 1 0.04 0.00 -0.03 0.09 0.06 0.00 -0.06 -0.01 0.05 19 8 0.04 -0.17 0.03 0.04 -0.06 -0.03 0.05 -0.06 -0.03 20 8 -0.05 -0.06 0.01 0.01 0.03 0.02 0.03 0.04 0.02 16 17 18 A A A Frequencies -- 585.2451 811.5076 866.7612 Red. masses -- 3.7847 2.6132 2.6546 Frc consts -- 0.7638 1.0139 1.1750 IR Inten -- 18.1336 4.4115 1.8448 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 -0.04 0.04 -0.17 0.00 0.02 0.51 0.24 2 6 0.02 0.00 0.00 -0.01 -0.10 -0.02 0.02 0.23 -0.03 3 1 -0.02 0.13 -0.01 0.05 -0.18 -0.01 -0.03 -0.18 0.05 4 1 0.00 -0.09 -0.07 0.04 0.02 0.03 -0.03 0.34 0.23 5 6 0.07 -0.02 0.08 0.01 0.02 0.01 0.00 -0.07 -0.13 6 1 0.08 0.00 0.08 0.10 -0.08 0.02 -0.16 -0.22 -0.10 7 6 0.24 0.07 -0.06 0.04 0.19 0.05 0.07 -0.13 0.04 8 1 0.30 0.04 0.06 0.16 0.28 -0.56 0.24 -0.18 0.16 9 1 0.45 0.14 -0.07 -0.18 -0.40 0.12 -0.06 0.04 0.03 10 6 0.17 0.15 -0.06 0.05 0.09 0.11 0.05 0.04 0.07 11 1 0.31 0.27 -0.04 -0.05 -0.20 0.03 -0.04 -0.07 0.04 12 6 0.01 -0.02 0.00 -0.02 0.05 0.03 -0.03 0.08 0.02 13 1 -0.26 0.04 0.06 -0.15 0.19 -0.11 -0.26 0.20 -0.06 14 1 -0.15 0.01 0.02 0.13 -0.14 -0.04 -0.05 -0.05 -0.02 15 1 0.14 -0.36 0.02 -0.07 0.07 -0.09 0.00 -0.08 -0.04 16 8 -0.07 0.00 0.00 0.00 0.01 0.00 -0.04 -0.09 0.07 17 8 -0.12 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 18 1 -0.08 0.01 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.02 19 8 -0.12 0.02 0.09 -0.02 -0.16 -0.14 0.00 -0.08 -0.07 20 8 -0.12 -0.18 -0.05 -0.03 0.00 0.04 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 899.4468 922.4504 961.3767 Red. masses -- 1.6253 2.1835 1.7909 Frc consts -- 0.7747 1.0947 0.9752 IR Inten -- 2.6269 7.6451 7.5284 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.10 0.08 0.00 -0.35 -0.18 0.11 -0.33 0.01 2 6 -0.05 0.02 -0.03 -0.05 -0.03 0.06 -0.10 0.01 -0.01 3 1 0.10 -0.24 0.00 0.05 0.32 -0.01 0.17 -0.13 -0.01 4 1 0.06 0.37 0.16 0.06 0.03 -0.14 0.11 0.49 0.12 5 6 -0.08 0.00 -0.02 -0.12 -0.01 0.03 -0.09 -0.01 0.01 6 1 0.06 -0.18 -0.01 -0.11 0.25 -0.01 0.03 -0.10 0.01 7 6 -0.01 -0.01 0.12 -0.05 -0.13 0.00 0.14 -0.03 0.00 8 1 0.00 0.04 -0.18 0.01 -0.20 0.32 0.15 -0.03 -0.01 9 1 -0.05 -0.29 0.15 -0.07 0.21 -0.02 0.41 -0.11 0.00 10 6 0.01 0.07 -0.07 0.09 0.08 0.03 -0.02 -0.10 0.00 11 1 -0.23 0.21 -0.01 0.12 0.01 0.01 0.12 -0.16 -0.02 12 6 0.09 -0.06 -0.05 0.03 0.08 0.02 -0.10 0.02 0.03 13 1 0.10 -0.21 0.17 -0.38 0.27 -0.06 0.06 0.05 -0.09 14 1 -0.27 0.19 0.05 -0.08 -0.12 -0.03 0.18 -0.06 -0.02 15 1 0.27 -0.31 0.21 0.14 -0.28 -0.03 -0.25 0.32 -0.13 16 8 0.01 0.03 -0.03 0.03 0.10 -0.09 0.04 0.06 -0.04 17 8 0.03 -0.01 0.02 0.06 -0.03 0.04 0.00 -0.01 0.01 18 1 0.02 -0.02 0.02 0.03 -0.03 0.02 0.02 -0.02 0.03 19 8 -0.01 0.01 0.02 0.00 -0.07 -0.06 0.01 0.04 0.03 20 8 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1023.1960 1034.0840 1081.3653 Red. masses -- 5.6702 1.5719 2.4341 Frc consts -- 3.4976 0.9903 1.6770 IR Inten -- 4.0560 1.6978 3.6686 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.47 -0.13 -0.05 -0.03 -0.10 -0.01 0.27 0.12 2 6 -0.09 -0.05 0.03 0.01 0.03 0.07 0.04 0.05 -0.03 3 1 0.15 0.11 -0.02 -0.03 0.35 0.02 -0.07 -0.13 0.01 4 1 0.11 0.23 -0.06 0.02 -0.08 -0.13 -0.06 -0.02 0.12 5 6 0.01 0.06 -0.03 -0.05 -0.07 -0.04 -0.07 -0.10 0.11 6 1 -0.11 0.16 -0.04 -0.18 0.14 -0.07 0.14 -0.34 0.13 7 6 -0.01 -0.05 0.01 0.07 0.00 -0.02 -0.12 -0.01 -0.01 8 1 -0.17 -0.03 0.09 0.53 -0.09 0.02 0.01 -0.04 0.04 9 1 -0.19 0.08 0.01 -0.16 0.08 -0.02 0.22 0.00 -0.03 10 6 0.01 -0.03 0.02 -0.05 0.08 0.07 -0.07 0.16 -0.08 11 1 -0.18 0.00 0.05 -0.23 0.10 0.09 0.29 0.14 -0.12 12 6 0.02 0.05 -0.03 -0.02 -0.11 -0.03 0.05 -0.09 0.10 13 1 -0.15 0.04 0.06 0.38 -0.30 0.08 0.06 0.07 -0.14 14 1 -0.23 0.09 0.00 0.08 0.14 0.04 0.45 -0.37 -0.01 15 1 0.15 -0.21 0.08 -0.09 0.22 0.09 -0.09 0.07 -0.17 16 8 0.35 -0.11 0.18 0.03 0.02 -0.01 0.12 0.02 -0.02 17 8 -0.28 0.11 -0.18 -0.01 0.00 -0.01 -0.05 0.01 -0.03 18 1 0.06 0.10 0.05 0.01 0.00 0.01 0.10 0.00 0.08 19 8 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.00 -0.02 -0.01 20 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1140.3245 1150.3959 1162.3696 Red. masses -- 1.7493 2.2022 2.3051 Frc consts -- 1.3402 1.7172 1.8350 IR Inten -- 35.1914 10.7847 16.4995 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.13 0.04 0.06 -0.41 -0.10 0.06 -0.02 0.08 2 6 -0.05 -0.01 -0.03 -0.11 0.02 0.07 -0.01 -0.07 -0.11 3 1 0.09 -0.14 -0.02 0.24 0.27 0.00 0.01 -0.49 -0.04 4 1 0.04 0.20 0.06 0.15 0.37 -0.09 -0.04 0.01 0.10 5 6 0.07 0.03 0.03 0.19 -0.04 -0.10 0.02 0.20 0.04 6 1 0.22 -0.05 0.04 0.44 -0.03 -0.12 -0.22 0.38 0.03 7 6 -0.07 -0.06 -0.01 -0.02 -0.01 -0.02 0.07 -0.10 -0.05 8 1 -0.29 -0.05 0.14 -0.05 0.00 -0.02 0.03 -0.12 0.19 9 1 -0.09 0.10 -0.02 -0.07 0.09 -0.04 0.37 0.14 -0.08 10 6 0.14 0.07 0.06 -0.11 0.08 -0.06 -0.12 0.10 0.07 11 1 0.44 0.28 0.10 -0.12 0.04 -0.07 -0.37 0.16 0.10 12 6 -0.09 -0.04 -0.06 0.06 -0.03 0.07 0.04 -0.05 0.03 13 1 0.31 -0.23 0.04 -0.04 0.08 -0.07 0.03 -0.03 0.01 14 1 0.02 0.28 0.03 0.21 -0.27 -0.01 0.13 -0.14 0.01 15 1 -0.16 0.33 0.09 0.02 -0.09 -0.09 0.04 -0.06 0.01 16 8 -0.02 -0.01 0.01 -0.08 -0.01 0.05 -0.03 -0.04 0.01 17 8 0.00 0.00 0.00 0.01 0.00 0.02 0.01 0.00 0.00 18 1 -0.02 0.00 -0.01 -0.11 0.00 -0.06 -0.04 0.03 -0.05 19 8 -0.03 -0.03 -0.04 0.01 -0.01 0.01 -0.01 -0.04 -0.02 20 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.02 0.00 28 29 30 A A A Frequencies -- 1195.8611 1267.4731 1281.6135 Red. masses -- 2.5099 1.7426 4.3492 Frc consts -- 2.1148 1.6494 4.2090 IR Inten -- 6.5642 2.4588 17.9046 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.01 -0.11 -0.09 0.02 -0.12 -0.06 0.01 -0.09 2 6 0.03 -0.04 0.02 0.04 0.00 0.06 0.02 0.00 0.04 3 1 -0.07 0.07 0.01 -0.06 0.21 0.03 -0.04 0.10 0.02 4 1 0.00 -0.21 -0.12 0.02 -0.15 -0.12 0.02 -0.08 -0.08 5 6 -0.04 0.12 -0.15 -0.06 0.00 -0.11 -0.04 0.01 -0.07 6 1 -0.27 0.40 -0.17 0.14 -0.15 -0.11 0.21 -0.09 -0.07 7 6 0.00 -0.07 0.20 -0.01 0.02 0.02 -0.03 -0.01 -0.02 8 1 0.06 -0.03 -0.08 -0.29 0.08 -0.04 -0.20 0.01 0.03 9 1 -0.04 -0.27 0.22 0.74 -0.19 0.01 0.62 -0.12 -0.03 10 6 0.07 0.06 -0.16 -0.03 -0.01 0.07 -0.06 -0.01 0.11 11 1 0.34 0.02 -0.19 0.13 0.22 0.13 0.19 0.36 0.19 12 6 -0.05 -0.03 0.06 0.02 0.01 -0.02 0.02 0.00 -0.03 13 1 0.13 0.04 -0.14 -0.05 -0.03 0.06 0.01 -0.08 0.10 14 1 0.27 -0.12 0.01 -0.05 0.02 -0.01 -0.06 0.02 -0.01 15 1 -0.19 0.19 -0.14 0.05 -0.02 0.07 0.07 -0.06 0.08 16 8 -0.01 -0.04 0.04 0.00 -0.01 0.02 0.00 -0.01 0.02 17 8 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.08 0.03 -0.08 -0.04 0.01 -0.03 -0.04 0.01 -0.03 19 8 0.01 0.03 0.02 -0.09 -0.07 0.02 0.23 0.13 -0.20 20 8 -0.02 -0.03 0.01 0.09 0.06 -0.05 -0.22 -0.13 0.16 31 32 33 A A A Frequencies -- 1315.6336 1360.9654 1368.0422 Red. masses -- 1.1833 1.2594 1.2807 Frc consts -- 1.2068 1.3744 1.4122 IR Inten -- 2.1608 12.2494 15.7755 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.04 -0.01 0.04 -0.01 0.07 -0.03 0.06 -0.04 2 6 0.00 0.00 -0.02 -0.02 0.00 -0.01 0.03 0.00 -0.01 3 1 -0.01 -0.12 0.00 0.06 -0.01 -0.02 -0.12 -0.02 0.01 4 1 -0.03 -0.02 0.03 -0.01 0.04 0.02 -0.02 -0.04 0.06 5 6 -0.02 0.04 0.00 0.04 -0.02 0.02 -0.10 0.01 0.00 6 1 0.42 0.19 -0.04 -0.20 0.11 0.02 0.68 0.15 -0.07 7 6 -0.08 0.01 0.00 0.00 0.03 0.02 0.02 0.00 -0.03 8 1 0.65 -0.13 0.00 0.25 -0.01 -0.04 0.02 -0.02 0.05 9 1 0.09 0.00 0.00 -0.16 -0.05 0.04 -0.15 0.04 -0.03 10 6 -0.05 -0.02 0.02 -0.05 -0.11 -0.02 0.08 -0.04 -0.03 11 1 0.42 -0.25 -0.08 0.29 0.80 0.21 -0.43 0.31 0.10 12 6 0.02 0.02 -0.04 0.03 0.02 0.03 -0.01 -0.01 0.05 13 1 -0.02 -0.05 0.08 -0.11 0.07 0.01 -0.03 0.11 -0.11 14 1 -0.12 0.05 -0.02 -0.09 -0.10 0.00 0.03 0.01 0.04 15 1 0.09 -0.10 0.06 -0.03 0.01 -0.11 -0.10 0.10 -0.11 16 8 0.00 -0.02 0.03 0.00 0.01 -0.01 0.01 -0.02 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 18 1 -0.10 0.03 -0.08 0.06 -0.02 0.05 -0.22 0.07 -0.17 19 8 -0.01 0.00 0.01 -0.02 -0.01 -0.03 -0.01 0.00 0.00 20 8 0.01 0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1395.0202 1405.1504 1417.3821 Red. masses -- 1.2244 1.1845 1.2663 Frc consts -- 1.4039 1.3779 1.4988 IR Inten -- 1.0261 48.9467 7.5284 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.30 0.19 0.00 -0.10 -0.09 0.02 -0.03 0.01 2 6 0.00 -0.05 -0.06 0.00 0.02 0.02 -0.01 0.01 0.00 3 1 -0.01 0.21 -0.08 0.02 -0.13 0.03 0.03 -0.03 0.00 4 1 0.07 0.28 0.19 -0.02 -0.11 -0.10 -0.01 -0.01 -0.02 5 6 -0.01 -0.10 0.00 0.00 0.04 -0.02 0.02 -0.01 0.00 6 1 0.11 0.71 -0.12 0.16 -0.06 -0.01 -0.10 0.05 -0.01 7 6 0.01 0.02 0.01 -0.04 0.00 -0.01 -0.03 0.00 0.00 8 1 -0.22 0.07 -0.02 0.18 -0.05 0.02 0.03 -0.01 0.01 9 1 0.09 -0.06 0.02 0.10 0.00 -0.01 0.11 -0.04 0.00 10 6 -0.01 0.01 0.01 0.05 -0.01 -0.01 -0.01 0.02 0.00 11 1 0.06 -0.08 -0.02 -0.20 0.04 0.02 -0.02 -0.10 -0.04 12 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.09 -0.11 0.01 13 1 -0.01 -0.02 0.03 0.01 0.04 -0.07 -0.49 0.23 -0.20 14 1 0.00 0.00 -0.01 0.02 0.04 0.02 -0.34 0.40 0.17 15 1 0.02 0.00 0.04 -0.03 0.02 -0.03 -0.16 0.51 -0.07 16 8 -0.01 0.02 0.02 -0.05 0.02 0.03 0.00 0.00 0.00 17 8 0.00 0.00 -0.02 0.00 -0.02 -0.05 0.00 0.00 0.00 18 1 0.22 -0.07 0.17 0.71 -0.19 0.51 -0.05 0.01 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1421.2328 1427.7341 1480.5239 Red. masses -- 1.7124 1.3744 1.0786 Frc consts -- 2.0379 1.6507 1.3930 IR Inten -- 12.8338 27.5825 3.0773 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.04 -0.12 0.18 -0.41 -0.20 0.00 0.12 0.16 2 6 0.03 -0.02 0.01 0.00 0.14 0.01 -0.02 -0.01 0.00 3 1 -0.17 0.04 0.02 -0.04 -0.51 0.10 0.27 0.02 -0.03 4 1 0.02 0.00 0.04 -0.21 -0.35 -0.10 0.04 -0.05 -0.18 5 6 -0.08 0.07 -0.01 0.00 -0.10 0.01 -0.01 0.02 0.00 6 1 0.32 -0.22 0.02 0.03 0.40 -0.07 0.03 -0.03 0.00 7 6 0.17 -0.04 0.00 0.04 0.02 0.00 0.02 0.05 -0.05 8 1 -0.29 0.04 0.03 -0.25 0.06 0.06 0.00 -0.09 0.62 9 1 -0.53 0.10 0.01 -0.06 -0.11 0.02 -0.14 -0.61 0.04 10 6 -0.12 0.03 0.01 -0.02 0.01 0.01 -0.01 0.00 0.00 11 1 0.45 -0.06 -0.06 0.09 -0.02 -0.01 0.02 -0.01 -0.01 12 6 0.05 -0.02 -0.02 0.00 0.01 -0.01 -0.01 -0.01 0.00 13 1 -0.14 -0.03 0.09 0.01 -0.04 0.05 0.00 0.05 -0.09 14 1 -0.15 -0.02 0.00 0.02 -0.05 -0.02 0.12 0.10 0.02 15 1 0.00 0.12 0.00 0.02 -0.02 0.04 0.05 -0.07 0.09 16 8 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.22 -0.05 0.15 -0.02 0.01 -0.02 -0.01 0.00 0.00 19 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1493.5896 1496.8978 1506.1986 Red. masses -- 1.0558 1.0754 1.0473 Frc consts -- 1.3877 1.4197 1.3998 IR Inten -- 1.2389 4.4136 7.8597 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.08 0.36 -0.19 -0.01 -0.35 0.04 -0.03 0.03 2 6 -0.03 0.01 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 3 1 0.46 0.05 -0.05 -0.38 -0.09 0.05 -0.01 0.04 -0.01 4 1 -0.07 -0.23 -0.21 0.12 0.25 0.10 -0.03 -0.03 0.05 5 6 -0.03 0.01 -0.01 0.03 0.00 0.01 0.00 0.01 0.00 6 1 0.08 -0.01 -0.01 -0.08 0.00 0.01 0.01 -0.02 0.00 7 6 0.00 -0.01 0.01 -0.03 0.02 -0.02 0.00 -0.01 0.01 8 1 -0.02 0.01 -0.08 0.07 -0.05 0.24 0.05 0.01 -0.09 9 1 0.01 0.08 0.00 0.01 -0.24 0.01 -0.03 0.08 0.00 10 6 0.03 0.01 -0.01 0.03 0.01 -0.02 0.00 -0.02 -0.02 11 1 -0.07 -0.03 -0.02 -0.10 0.00 -0.01 -0.03 0.08 0.01 12 6 0.02 0.02 -0.01 0.02 0.02 -0.01 -0.02 -0.01 -0.04 13 1 -0.13 -0.21 0.39 -0.16 -0.19 0.38 -0.41 0.04 0.10 14 1 -0.18 -0.38 -0.11 -0.12 -0.37 -0.11 0.54 0.05 -0.05 15 1 -0.09 0.29 -0.04 -0.07 0.28 0.01 0.16 0.17 0.65 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 -0.01 -0.01 0.00 0.01 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 43 44 45 A A A Frequencies -- 1515.5244 3031.6037 3058.0456 Red. masses -- 1.0455 1.0843 1.0370 Frc consts -- 1.4148 5.8715 5.7140 IR Inten -- 11.1190 22.1900 6.1156 Atom AN X Y Z X Y Z X Y Z 1 1 0.35 -0.34 0.24 0.02 0.01 -0.01 0.02 0.01 -0.01 2 6 0.01 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 3 1 -0.23 0.37 -0.06 -0.01 -0.01 -0.09 0.00 0.01 0.04 4 1 -0.32 -0.18 0.56 -0.02 0.01 -0.01 -0.02 0.01 -0.01 5 6 0.01 0.02 -0.03 -0.01 -0.01 -0.08 0.00 0.00 0.00 6 1 -0.01 -0.09 -0.01 0.06 0.14 0.97 0.00 0.00 -0.03 7 6 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 8 1 0.01 -0.03 0.14 -0.01 -0.01 0.00 0.02 0.14 0.03 9 1 0.01 -0.14 0.01 0.00 -0.02 -0.14 -0.01 -0.02 -0.20 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.01 0.00 -0.01 0.01 -0.02 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 -0.01 13 1 0.02 -0.02 0.03 0.00 0.00 0.00 -0.15 -0.43 -0.30 14 1 -0.05 -0.04 -0.01 0.00 0.00 0.00 0.04 -0.16 0.61 15 1 -0.02 0.02 -0.05 0.00 0.00 0.00 0.43 0.16 -0.16 16 8 -0.01 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 0.04 0.00 0.02 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 -- 3059.7387 3062.4843 3083.7637 Red. masses -- 1.0372 1.0615 1.0846 Frc consts -- 5.7212 5.8655 6.0772 IR Inten -- 14.5201 10.4995 12.5010 Atom AN X Y Z X Y Z X Y Z 1 1 0.37 0.20 -0.22 0.07 0.04 -0.04 0.01 0.00 -0.01 2 6 0.00 -0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.06 0.09 0.67 0.01 0.02 0.10 0.00 0.00 0.00 4 1 -0.44 0.23 -0.18 -0.08 0.04 -0.03 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.02 0.01 0.01 0.11 0.00 0.00 0.04 7 6 0.00 0.00 0.01 0.00 0.03 -0.06 0.00 0.02 -0.01 8 1 0.01 0.07 0.02 -0.09 -0.46 -0.10 -0.03 -0.20 -0.04 9 1 0.00 -0.02 -0.13 0.04 0.09 0.79 0.00 0.01 0.11 10 6 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 -0.08 11 1 0.00 -0.01 0.02 -0.02 0.05 -0.19 0.07 -0.26 0.92 12 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 13 1 0.01 0.04 0.03 -0.03 -0.09 -0.06 -0.03 -0.09 -0.06 14 1 0.00 0.02 -0.06 0.01 -0.05 0.17 0.00 0.02 -0.08 15 1 -0.04 -0.02 0.02 0.10 0.04 -0.04 0.08 0.03 -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 -- 3115.8650 3138.4025 3139.6806 Red. masses -- 1.1012 1.1023 1.1022 Frc consts -- 6.2989 6.3967 6.4017 IR Inten -- 8.7458 11.7046 26.1579 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.01 -0.01 0.06 0.03 -0.03 -0.23 -0.12 0.11 2 6 0.00 0.00 0.01 0.01 -0.01 0.02 -0.03 0.02 -0.08 3 1 0.00 0.00 -0.04 -0.01 -0.03 -0.16 0.06 0.10 0.66 4 1 -0.02 0.01 -0.01 -0.13 0.06 -0.05 0.53 -0.28 0.20 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.01 0.01 0.08 0.00 0.00 -0.01 0.01 0.02 0.09 7 6 -0.01 -0.07 -0.05 0.00 -0.01 -0.01 0.00 -0.01 0.00 8 1 0.15 0.80 0.15 0.02 0.09 0.01 0.01 0.06 0.01 9 1 0.02 0.05 0.51 0.00 0.01 0.06 0.00 0.00 0.05 10 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 -0.03 0.09 0.01 -0.04 0.15 0.00 -0.01 0.05 12 6 0.00 0.01 0.01 -0.01 -0.03 -0.08 0.00 -0.01 -0.02 13 1 -0.03 -0.08 -0.05 0.18 0.55 0.36 0.04 0.13 0.08 14 1 0.00 0.03 -0.09 0.04 -0.18 0.63 0.01 -0.04 0.15 15 1 -0.02 0.00 0.01 -0.10 -0.04 0.02 -0.02 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3146.5354 3150.9006 3833.9717 Red. masses -- 1.1009 1.1029 1.0684 Frc consts -- 6.4220 6.4515 9.2533 IR Inten -- 15.5011 9.1318 40.5491 Atom AN X Y Z X Y Z X Y Z 1 1 0.64 0.36 -0.37 0.02 0.01 -0.01 0.00 0.00 0.00 2 6 -0.09 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 -0.02 -0.14 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 0.44 -0.24 0.19 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.01 0.04 0.01 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.02 -0.04 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.07 -0.06 0.03 0.00 0.00 0.00 13 1 0.00 -0.01 -0.01 0.10 0.33 0.24 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.03 0.07 -0.28 0.00 0.00 0.00 15 1 -0.02 -0.01 0.01 0.76 0.27 -0.27 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.42 -0.57 -0.70 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 549.668872289.072622701.91255 X 0.99907 -0.04293 -0.00399 Y 0.04294 0.99907 0.00302 Z 0.00385 -0.00319 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15757 0.03784 0.03206 Rotational constants (GHZ): 3.28332 0.78842 0.66795 Zero-point vibrational energy 435773.2 (Joules/Mol) 104.15230 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 51.61 101.56 127.25 197.38 245.26 (Kelvin) 353.37 355.11 386.63 413.72 458.57 465.14 532.28 636.70 684.46 814.01 842.04 1167.58 1247.07 1294.10 1327.20 1383.20 1472.15 1487.81 1555.84 1640.67 1655.16 1672.39 1720.58 1823.61 1843.95 1892.90 1958.12 1968.31 2007.12 2021.70 2039.29 2044.83 2054.19 2130.14 2148.94 2153.70 2167.08 2180.50 4361.80 4399.84 4402.28 4406.23 4436.84 4483.03 4515.46 4517.29 4527.16 4533.44 5516.22 Zero-point correction= 0.165977 (Hartree/Particle) Thermal correction to Energy= 0.176935 Thermal correction to Enthalpy= 0.177879 Thermal correction to Gibbs Free Energy= 0.128256 Sum of electronic and zero-point Energies= -497.698413 Sum of electronic and thermal Energies= -497.687455 Sum of electronic and thermal Enthalpies= -497.686511 Sum of electronic and thermal Free Energies= -497.736134 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.028 38.353 104.441 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.609 Vibrational 109.251 32.391 32.840 Vibration 1 0.594 1.982 5.475 Vibration 2 0.598 1.968 4.137 Vibration 3 0.601 1.957 3.694 Vibration 4 0.614 1.916 2.843 Vibration 5 0.626 1.879 2.430 Vibration 6 0.660 1.770 1.762 Vibration 7 0.661 1.768 1.753 Vibration 8 0.673 1.731 1.604 Vibration 9 0.685 1.697 1.488 Vibration 10 0.705 1.638 1.317 Vibration 11 0.708 1.629 1.293 Vibration 12 0.742 1.534 1.080 Vibration 13 0.802 1.377 0.819 Vibration 14 0.832 1.304 0.722 Vibration 15 0.922 1.105 0.512 Vibration 16 0.942 1.063 0.476 Q Log10(Q) Ln(Q) Total Bot 0.101526D-58 -58.993422 -135.837374 Total V=0 0.224207D+18 17.350650 39.951348 Vib (Bot) 0.124656D-72 -72.904287 -167.868325 Vib (Bot) 1 0.576965D+01 0.761149 1.752611 Vib (Bot) 2 0.292148D+01 0.465603 1.072091 Vib (Bot) 3 0.232535D+01 0.366489 0.843872 Vib (Bot) 4 0.148332D+01 0.171236 0.394285 Vib (Bot) 5 0.118204D+01 0.072632 0.167241 Vib (Bot) 6 0.796309D+00 -0.098918 -0.227768 Vib (Bot) 7 0.791951D+00 -0.101302 -0.233256 Vib (Bot) 8 0.719647D+00 -0.142880 -0.328994 Vib (Bot) 9 0.665927D+00 -0.176573 -0.406575 Vib (Bot) 10 0.590247D+00 -0.228966 -0.527215 Vib (Bot) 11 0.580317D+00 -0.236335 -0.544181 Vib (Bot) 12 0.492134D+00 -0.307916 -0.709003 Vib (Bot) 13 0.389853D+00 -0.409099 -0.941985 Vib (Bot) 14 0.352846D+00 -0.452415 -1.041724 Vib (Bot) 15 0.273168D+00 -0.563571 -1.297670 Vib (Bot) 16 0.259004D+00 -0.586693 -1.350911 Vib (V=0) 0.275286D+04 3.439785 7.920397 Vib (V=0) 1 0.629127D+01 0.798738 1.839163 Vib (V=0) 2 0.346396D+01 0.539573 1.242413 Vib (V=0) 3 0.287850D+01 0.459166 1.057270 Vib (V=0) 4 0.206533D+01 0.314989 0.725289 Vib (V=0) 5 0.178344D+01 0.251258 0.578544 Vib (V=0) 6 0.144027D+01 0.158444 0.364831 Vib (V=0) 7 0.143658D+01 0.157330 0.362267 Vib (V=0) 8 0.137629D+01 0.138711 0.319395 Vib (V=0) 9 0.133274D+01 0.124746 0.287238 Vib (V=0) 10 0.127356D+01 0.105019 0.241814 Vib (V=0) 11 0.126601D+01 0.102436 0.235868 Vib (V=0) 12 0.120157D+01 0.079748 0.183627 Vib (V=0) 13 0.113402D+01 0.054622 0.125772 Vib (V=0) 14 0.111196D+01 0.046091 0.106128 Vib (V=0) 15 0.106975D+01 0.029284 0.067429 Vib (V=0) 16 0.106310D+01 0.026575 0.061190 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.660028D+06 5.819562 13.400038 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004005 0.000000614 0.000000325 2 6 0.000000209 0.000001427 -0.000001646 3 1 -0.000000171 -0.000000313 0.000000969 4 1 0.000000060 0.000001070 0.000000001 5 6 -0.000001248 -0.000003242 0.000003294 6 1 -0.000001108 -0.000000931 -0.000000223 7 6 0.000001734 0.000001404 -0.000000858 8 1 0.000000437 -0.000001504 0.000000797 9 1 0.000000362 0.000000285 -0.000000609 10 6 -0.000004222 -0.000010959 -0.000006303 11 1 0.000000093 0.000002086 0.000000687 12 6 -0.000000110 0.000002037 -0.000001118 13 1 0.000000564 -0.000000229 -0.000000293 14 1 0.000000371 0.000000772 -0.000000583 15 1 0.000000035 0.000000871 -0.000000531 16 8 -0.000000460 0.000003145 -0.000004729 17 8 0.000004231 -0.000004042 0.000002492 18 1 -0.000000776 -0.000000208 0.000002189 19 8 0.000003455 0.000006723 0.000007896 20 8 0.000000549 0.000000994 -0.000001758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010959 RMS 0.000002741 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010273 RMS 0.000001872 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 --- 0.00133 0.00225 0.00283 0.00357 0.00422 Eigenvalues --- 0.00793 0.00971 0.03444 0.03675 0.03781 Eigenvalues --- 0.04028 0.04436 0.04442 0.04511 0.04616 Eigenvalues --- 0.05491 0.05592 0.06877 0.07119 0.07478 Eigenvalues --- 0.10971 0.12330 0.12517 0.13024 0.13489 Eigenvalues --- 0.14088 0.14572 0.17467 0.17985 0.18603 Eigenvalues --- 0.19129 0.20542 0.23401 0.24574 0.27208 Eigenvalues --- 0.28460 0.29929 0.31182 0.32032 0.32873 Eigenvalues --- 0.33605 0.33980 0.34067 0.34191 0.34232 Eigenvalues --- 0.34278 0.34633 0.34831 0.35000 0.35035 Eigenvalues --- 0.36408 0.43955 0.52702 0.53818 Angle between quadratic step and forces= 79.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037469 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R2 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R3 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R4 2.86599 0.00000 0.00000 0.00001 0.00001 2.86600 R5 2.06943 0.00000 0.00000 0.00000 0.00000 2.06944 R6 2.88052 0.00000 0.00000 0.00000 0.00000 2.88052 R7 2.69678 0.00000 0.00000 -0.00002 -0.00002 2.69676 R8 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R9 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R10 2.86911 0.00000 0.00000 0.00000 0.00000 2.86911 R11 2.06165 0.00000 0.00000 0.00000 0.00000 2.06164 R12 2.86115 0.00000 0.00000 -0.00001 -0.00001 2.86114 R13 2.76431 0.00001 0.00000 0.00006 0.00006 2.76437 R14 2.05865 0.00000 0.00000 0.00000 0.00000 2.05866 R15 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 R16 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R17 2.68865 -0.00001 0.00000 -0.00002 -0.00002 2.68864 R18 1.81827 0.00000 0.00000 0.00000 0.00000 1.81827 R19 2.45515 0.00000 0.00000 0.00000 0.00000 2.45515 A1 1.88758 0.00000 0.00000 0.00000 0.00000 1.88758 A2 1.87972 0.00000 0.00000 -0.00002 -0.00002 1.87970 A3 1.93418 0.00000 0.00000 0.00001 0.00001 1.93419 A4 1.90875 0.00000 0.00000 0.00000 0.00000 1.90876 A5 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A6 1.92157 0.00000 0.00000 0.00001 0.00001 1.92158 A7 1.91721 0.00000 0.00000 -0.00001 -0.00001 1.91720 A8 2.00396 0.00001 0.00000 0.00000 0.00000 2.00396 A9 1.95249 0.00000 0.00000 0.00001 0.00001 1.95250 A10 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A11 1.87877 0.00000 0.00000 0.00000 0.00000 1.87878 A12 1.80203 0.00000 0.00000 0.00000 0.00000 1.80203 A13 1.88246 0.00000 0.00000 0.00002 0.00002 1.88248 A14 1.92017 0.00000 0.00000 -0.00002 -0.00002 1.92015 A15 2.00429 0.00001 0.00000 -0.00002 -0.00002 2.00427 A16 1.86509 0.00000 0.00000 -0.00001 -0.00001 1.86508 A17 1.88749 0.00000 0.00000 0.00005 0.00005 1.88754 A18 1.89911 0.00000 0.00000 -0.00002 -0.00002 1.89909 A19 1.94917 0.00000 0.00000 0.00003 0.00003 1.94920 A20 1.97726 0.00000 0.00000 0.00003 0.00003 1.97729 A21 1.86020 0.00000 0.00000 -0.00003 -0.00003 1.86016 A22 1.93119 0.00000 0.00000 0.00001 0.00001 1.93121 A23 1.84370 0.00000 0.00000 -0.00003 -0.00003 1.84367 A24 1.89513 0.00000 0.00000 -0.00002 -0.00002 1.89512 A25 1.91479 0.00000 0.00000 0.00000 0.00000 1.91479 A26 1.93005 0.00000 0.00000 -0.00001 -0.00001 1.93005 A27 1.92358 0.00000 0.00000 0.00000 0.00000 1.92358 A28 1.89488 0.00000 0.00000 -0.00001 -0.00001 1.89488 A29 1.89584 0.00000 0.00000 0.00000 0.00000 1.89585 A30 1.90411 0.00000 0.00000 0.00000 0.00000 1.90411 A31 1.89181 0.00000 0.00000 0.00001 0.00001 1.89183 A32 1.77507 0.00000 0.00000 0.00000 0.00000 1.77507 A33 1.95599 0.00000 0.00000 -0.00001 -0.00001 1.95598 D1 -1.00533 0.00000 0.00000 -0.00001 -0.00001 -1.00534 D2 1.14629 0.00000 0.00000 -0.00002 -0.00002 1.14628 D3 -3.09069 0.00000 0.00000 -0.00001 -0.00001 -3.09070 D4 -3.09893 0.00000 0.00000 -0.00002 -0.00002 -3.09894 D5 -0.94730 0.00000 0.00000 -0.00002 -0.00002 -0.94732 D6 1.09890 0.00000 0.00000 -0.00002 -0.00002 1.09888 D7 1.07241 0.00000 0.00000 -0.00003 -0.00003 1.07238 D8 -3.05915 0.00000 0.00000 -0.00004 -0.00004 -3.05919 D9 -1.01295 0.00000 0.00000 -0.00003 -0.00003 -1.01298 D10 3.04354 0.00000 0.00000 0.00029 0.00029 3.04383 D11 1.01525 0.00000 0.00000 0.00030 0.00030 1.01554 D12 -1.13407 0.00000 0.00000 0.00035 0.00035 -1.13372 D13 -1.08034 0.00000 0.00000 0.00028 0.00028 -1.08006 D14 -3.10863 0.00000 0.00000 0.00028 0.00028 -3.10835 D15 1.02523 0.00000 0.00000 0.00034 0.00034 1.02558 D16 0.91355 0.00000 0.00000 0.00027 0.00027 0.91383 D17 -1.11474 0.00000 0.00000 0.00028 0.00028 -1.11446 D18 3.01913 0.00000 0.00000 0.00034 0.00034 3.01947 D19 1.20856 0.00000 0.00000 0.00000 0.00000 1.20856 D20 -0.89928 0.00000 0.00000 0.00000 0.00000 -0.89928 D21 -2.91046 0.00000 0.00000 0.00000 0.00000 -2.91045 D22 -0.58496 0.00000 0.00000 0.00043 0.00043 -0.58453 D23 -2.77972 0.00000 0.00000 0.00037 0.00037 -2.77935 D24 1.42038 0.00000 0.00000 0.00039 0.00039 1.42078 D25 1.51785 0.00000 0.00000 0.00048 0.00048 1.51833 D26 -0.67692 0.00000 0.00000 0.00042 0.00042 -0.67650 D27 -2.76000 0.00000 0.00000 0.00045 0.00045 -2.75955 D28 -2.74550 0.00000 0.00000 0.00049 0.00049 -2.74502 D29 1.34292 0.00000 0.00000 0.00042 0.00042 1.34334 D30 -0.74016 0.00000 0.00000 0.00045 0.00045 -0.73971 D31 1.15974 0.00000 0.00000 0.00002 0.00002 1.15976 D32 -0.92988 0.00000 0.00000 0.00003 0.00003 -0.92986 D33 -3.03667 0.00000 0.00000 0.00003 0.00003 -3.03664 D34 -1.04459 0.00000 0.00000 -0.00005 -0.00005 -1.04464 D35 -3.13422 0.00000 0.00000 -0.00004 -0.00004 -3.13426 D36 1.04218 0.00000 0.00000 -0.00004 -0.00004 1.04214 D37 -3.06052 0.00000 0.00000 -0.00002 -0.00002 -3.06054 D38 1.13304 0.00000 0.00000 -0.00001 -0.00001 1.13303 D39 -0.97375 0.00000 0.00000 -0.00001 -0.00001 -0.97376 D40 -2.82876 0.00000 0.00000 0.00007 0.00007 -2.82869 D41 -0.75321 0.00000 0.00000 0.00007 0.00007 -0.75314 D42 1.31874 0.00000 0.00000 0.00007 0.00007 1.31880 D43 -1.91404 0.00000 0.00000 -0.00002 -0.00002 -1.91406 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001502 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-2.683116D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5166 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0951 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5243 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4271 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0902 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0928 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5183 -DE/DX = 0.0 ! ! R11 R(10,11) 1.091 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5141 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4628 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0894 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0903 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0882 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4228 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9622 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2992 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.1502 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.7 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8203 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.3635 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6336 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0981 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.848 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.8184 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.8694 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.0226 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.6458 -DE/DX = 0.0 ! ! A12 A(7,5,16) 103.2488 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.8569 -DE/DX = 0.0 ! ! A14 A(5,7,9) 110.0175 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.8375 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.8616 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.145 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.8111 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.6792 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.2888 -DE/DX = 0.0 ! ! A21 A(7,10,19) 106.5814 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.6491 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.6363 -DE/DX = 0.0 ! ! A24 A(12,10,19) 108.5832 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.7091 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.5839 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2129 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.5689 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.6238 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.0973 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.3928 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.7038 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.0698 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -57.6014 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 65.6777 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -177.0836 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -177.5554 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -54.2763 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 62.9625 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.4444 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -175.2765 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -58.0377 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 174.382 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 58.1693 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -64.9776 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -61.8989 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -178.1115 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 58.7415 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 52.3427 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -63.87 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 172.9831 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 69.2452 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -51.5251 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -166.7569 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -33.5157 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -159.2663 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 81.382 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 86.9662 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -38.7844 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -158.1362 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -157.3058 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 76.9436 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -42.4081 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 66.4482 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -53.2785 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -173.9885 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -59.8508 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) -179.5775 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 59.7125 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -175.3551 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 64.9182 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -55.7919 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -162.0762 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -43.156 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 75.5581 -DE/DX = 0.0 ! ! 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STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 3 days 5 hours 9 minutes 42.8 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 12 02:41:56 2017.