Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8168351/Gau-80940.inp" -scrdir="/scratch/8168351/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 80952. 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 23-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-15-p061.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 0.18572 -2.25547 1.75794 6 -0.39264 -2.2077 0.82836 1 0.19016 -2.69533 0.04056 1 -1.32488 -2.76324 0.97028 6 -0.68879 -0.75038 0.47645 1 -1.37473 -0.3221 1.21474 6 0.58996 0.11198 0.42345 1 1.00432 0.14965 1.44349 6 1.61496 -0.36495 -0.55042 1 1.25424 -0.77524 -1.49076 6 3.05154 0.01298 -0.42569 1 3.36677 0.07757 0.62376 1 3.24536 1.00308 -0.874 1 3.70337 -0.70218 -0.94248 8 -1.37434 -0.80055 -0.78859 8 -2.14535 0.4311 -0.95236 1 -3.04304 0.05669 -1.0124 8 0.32443 1.47437 0.00603 8 -0.65425 2.07877 0.90806 1 -1.46135 1.94544 0.37097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0959 estimate D2E/DX2 ! ! R2 R(2,3) 1.0946 estimate D2E/DX2 ! ! R3 R(2,4) 1.0945 estimate D2E/DX2 ! ! R4 R(2,5) 1.5282 estimate D2E/DX2 ! ! R5 R(5,6) 1.095 estimate D2E/DX2 ! ! R6 R(5,7) 1.5433 estimate D2E/DX2 ! ! R7 R(5,15) 1.4397 estimate D2E/DX2 ! ! R8 R(7,8) 1.1016 estimate D2E/DX2 ! ! R9 R(7,9) 1.4921 estimate D2E/DX2 ! ! R10 R(7,18) 1.4494 estimate D2E/DX2 ! ! R11 R(9,10) 1.0875 estimate D2E/DX2 ! ! R12 R(9,11) 1.4907 estimate D2E/DX2 ! ! R13 R(11,12) 1.0977 estimate D2E/DX2 ! ! R14 R(11,13) 1.104 estimate D2E/DX2 ! ! R15 R(11,14) 1.097 estimate D2E/DX2 ! ! R16 R(15,16) 1.4623 estimate D2E/DX2 ! ! R17 R(16,17) 0.9745 estimate D2E/DX2 ! ! R18 R(18,19) 1.4618 estimate D2E/DX2 ! ! R19 R(19,20) 0.9786 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.0658 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.5067 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.8275 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.707 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.2409 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.4166 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.8237 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.3468 estimate D2E/DX2 ! ! A9 A(2,5,15) 105.1525 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.8839 estimate D2E/DX2 ! ! A11 A(6,5,15) 107.9252 estimate D2E/DX2 ! ! A12 A(7,5,15) 112.5723 estimate D2E/DX2 ! ! A13 A(5,7,8) 107.3961 estimate D2E/DX2 ! ! A14 A(5,7,9) 114.393 estimate D2E/DX2 ! ! A15 A(5,7,18) 112.5397 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.9087 estimate D2E/DX2 ! ! A17 A(8,7,18) 107.6634 estimate D2E/DX2 ! ! A18 A(9,7,18) 103.7871 estimate D2E/DX2 ! ! A19 A(7,9,10) 117.1987 estimate D2E/DX2 ! ! A20 A(7,9,11) 121.7588 estimate D2E/DX2 ! ! A21 A(10,9,11) 119.1864 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.8191 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.2582 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.5875 estimate D2E/DX2 ! ! A25 A(12,11,13) 106.5623 estimate D2E/DX2 ! ! A26 A(12,11,14) 108.5487 estimate D2E/DX2 ! ! A27 A(13,11,14) 106.8007 estimate D2E/DX2 ! ! A28 A(5,15,16) 108.6706 estimate D2E/DX2 ! ! A29 A(15,16,17) 99.7299 estimate D2E/DX2 ! ! A30 A(7,18,19) 109.4865 estimate D2E/DX2 ! ! A31 A(18,19,20) 99.0432 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -67.4546 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 53.8888 estimate D2E/DX2 ! ! D3 D(1,2,5,15) 176.6602 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 172.9529 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -65.7037 estimate D2E/DX2 ! ! D6 D(3,2,5,15) 57.0677 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 52.1656 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 173.509 estimate D2E/DX2 ! ! D9 D(4,2,5,15) -63.7197 estimate D2E/DX2 ! ! D10 D(2,5,7,8) -65.4161 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 58.1375 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 176.2704 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 56.4636 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -179.9827 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -61.8498 estimate D2E/DX2 ! ! D16 D(15,5,7,8) 176.0979 estimate D2E/DX2 ! ! D17 D(15,5,7,9) -60.3484 estimate D2E/DX2 ! ! D18 D(15,5,7,18) 57.7844 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 157.9454 estimate D2E/DX2 ! ! D20 D(6,5,15,16) 40.7603 estimate D2E/DX2 ! ! D21 D(7,5,15,16) -79.4285 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 37.2563 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -158.3895 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 158.902 estimate D2E/DX2 ! ! D25 D(8,7,9,11) -36.7438 estimate D2E/DX2 ! ! D26 D(18,7,9,10) -85.7448 estimate D2E/DX2 ! ! D27 D(18,7,9,11) 78.6094 estimate D2E/DX2 ! ! D28 D(5,7,18,19) 57.1135 estimate D2E/DX2 ! ! D29 D(8,7,18,19) -61.0427 estimate D2E/DX2 ! ! D30 D(9,7,18,19) -178.6746 estimate D2E/DX2 ! ! D31 D(7,9,11,12) 35.6841 estimate D2E/DX2 ! ! D32 D(7,9,11,13) -83.3435 estimate D2E/DX2 ! ! D33 D(7,9,11,14) 157.4815 estimate D2E/DX2 ! ! D34 D(10,9,11,12) -160.2632 estimate D2E/DX2 ! ! D35 D(10,9,11,13) 80.7092 estimate D2E/DX2 ! ! D36 D(10,9,11,14) -38.4658 estimate D2E/DX2 ! ! D37 D(5,15,16,17) -118.9555 estimate D2E/DX2 ! ! D38 D(7,18,19,20) -97.9436 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.185717 -2.255470 1.757942 2 6 0 -0.392637 -2.207699 0.828357 3 1 0 0.190159 -2.695332 0.040557 4 1 0 -1.324883 -2.763236 0.970280 5 6 0 -0.688788 -0.750383 0.476446 6 1 0 -1.374726 -0.322097 1.214737 7 6 0 0.589962 0.111982 0.423450 8 1 0 1.004322 0.149654 1.443485 9 6 0 1.614955 -0.364947 -0.550424 10 1 0 1.254236 -0.775238 -1.490760 11 6 0 3.051541 0.012984 -0.425687 12 1 0 3.366773 0.077565 0.623755 13 1 0 3.245358 1.003079 -0.874004 14 1 0 3.703369 -0.702182 -0.942476 15 8 0 -1.374339 -0.800550 -0.788592 16 8 0 -2.145350 0.431100 -0.952364 17 1 0 -3.043044 0.056694 -1.012397 18 8 0 0.324425 1.474367 0.006029 19 8 0 -0.654252 2.078769 0.908060 20 1 0 -1.461353 1.945444 0.370974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095858 0.000000 3 H 1.772825 1.094562 0.000000 4 H 1.777681 1.094462 1.778861 0.000000 5 C 2.161545 1.528174 2.178388 2.167964 0.000000 6 H 2.543223 2.160852 3.075680 2.453855 1.094995 7 C 2.747565 2.551543 2.861374 3.497504 1.543270 8 H 2.560004 2.808379 3.274907 3.759528 2.147522 9 C 3.308376 3.054046 2.794637 4.087417 2.551520 10 H 3.726511 3.184720 2.676556 4.081753 2.765115 11 C 4.257589 4.285606 3.967350 5.367421 3.922580 12 H 4.104698 4.404254 4.256754 5.495622 4.141832 13 H 5.187165 5.142192 4.883534 6.202710 4.513962 14 H 4.698812 4.709532 4.157120 5.761067 4.615919 15 O 3.321958 2.357611 2.593326 2.635946 1.439728 16 O 4.471833 3.634038 4.026794 3.817526 2.357747 17 H 4.842084 3.942145 4.374467 3.851635 2.900094 18 O 4.123121 3.840314 4.172003 4.648363 2.489459 19 O 4.495940 4.295184 4.925204 4.888622 2.862094 20 H 4.720614 4.312766 4.936949 4.748627 2.806326 6 7 8 9 10 6 H 0.000000 7 C 2.162073 0.000000 8 H 2.436133 1.101628 0.000000 9 C 3.472149 1.492147 2.147873 0.000000 10 H 3.799538 2.211927 3.086693 1.087515 0.000000 11 C 4.732347 2.605802 2.775534 1.490695 2.232931 12 H 4.794872 2.784239 2.501665 2.154850 3.108257 13 H 5.240621 3.086838 3.334866 2.152769 2.739957 14 H 5.530378 3.495986 3.701795 2.151489 2.510818 15 O 2.059671 2.481983 3.397511 3.030240 2.720861 16 O 2.420226 3.078414 3.967334 3.864601 3.647233 17 H 2.808361 3.906846 4.735100 4.699804 4.403130 18 O 2.752339 1.449429 2.069639 2.314775 2.857560 19 O 2.525330 2.377218 2.599814 3.639811 4.188319 20 H 2.420988 2.751768 3.233372 3.956078 4.271134 11 12 13 14 15 11 C 0.000000 12 H 1.097666 0.000000 13 H 1.104011 1.764823 0.000000 14 H 1.097002 1.781679 1.767025 0.000000 15 O 4.514637 5.024336 4.960038 5.080992 0.000000 16 O 5.240218 5.743922 5.421534 5.957511 1.462273 17 H 6.122916 6.615375 6.360723 6.789320 1.889321 18 O 3.123969 3.404192 3.086814 4.129684 2.948299 19 O 4.447387 4.500477 4.420387 5.490631 3.418718 20 H 4.973458 5.183018 4.958947 5.950582 2.982054 16 17 18 19 20 16 O 0.000000 17 H 0.974494 0.000000 18 O 2.847229 3.792998 0.000000 19 O 2.898166 3.671957 1.461770 0.000000 20 H 2.124221 2.825392 1.882578 0.978595 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 -0.185717 2.255470 1.757942 2 6 0 0.392637 2.207699 0.828357 3 1 0 -0.190159 2.695332 0.040557 4 1 0 1.324883 2.763236 0.970280 5 6 0 0.688788 0.750383 0.476446 6 1 0 1.374726 0.322097 1.214737 7 6 0 -0.589962 -0.111982 0.423450 8 1 0 -1.004322 -0.149654 1.443485 9 6 0 -1.614955 0.364947 -0.550424 10 1 0 -1.254236 0.775238 -1.490760 11 6 0 -3.051541 -0.012984 -0.425687 12 1 0 -3.366773 -0.077565 0.623755 13 1 0 -3.245358 -1.003079 -0.874004 14 1 0 -3.703369 0.702182 -0.942476 15 8 0 1.374339 0.800550 -0.788592 16 8 0 2.145350 -0.431100 -0.952364 17 1 0 3.043044 -0.056695 -1.012397 18 8 0 -0.324425 -1.474367 0.006029 19 8 0 0.654252 -2.078769 0.908060 20 1 0 1.461353 -1.945444 0.370974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8075114 1.2957677 0.9519505 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 504.5579332363 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 = 504.5465253576 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-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) = -497.833228391 A.U. after 17 cycles NFock= 17 Conv=0.44D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 ********************************************************************** 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 -- -19.32628 -19.32526 -19.30391 -19.29466 -10.35364 Alpha occ. eigenvalues -- -10.34636 -10.30649 -10.29370 -10.28584 -1.23171 Alpha occ. eigenvalues -- -1.20411 -1.03698 -1.00430 -0.88699 -0.85580 Alpha occ. eigenvalues -- -0.78284 -0.71919 -0.66461 -0.63103 -0.61718 Alpha occ. eigenvalues -- -0.59433 -0.56229 -0.55057 -0.52465 -0.51747 Alpha occ. eigenvalues -- -0.49732 -0.49565 -0.48958 -0.48368 -0.46032 Alpha occ. eigenvalues -- -0.45299 -0.42933 -0.40921 -0.38001 -0.37381 Alpha occ. eigenvalues -- -0.34592 -0.28968 Alpha virt. eigenvalues -- 0.02648 0.03148 0.03703 0.04024 0.05353 Alpha virt. eigenvalues -- 0.05390 0.05775 0.06154 0.06398 0.07541 Alpha virt. eigenvalues -- 0.07852 0.08004 0.09817 0.10058 0.11426 Alpha virt. eigenvalues -- 0.11659 0.11805 0.11907 0.12228 0.12585 Alpha virt. eigenvalues -- 0.12852 0.13602 0.13938 0.15074 0.15533 Alpha virt. eigenvalues -- 0.15749 0.16154 0.16531 0.16871 0.17354 Alpha virt. eigenvalues -- 0.18191 0.18671 0.19691 0.20294 0.20453 Alpha virt. eigenvalues -- 0.20941 0.21654 0.21956 0.22375 0.22777 Alpha virt. eigenvalues -- 0.23333 0.24035 0.24618 0.25013 0.25530 Alpha virt. eigenvalues -- 0.26140 0.26298 0.26740 0.27284 0.28535 Alpha virt. eigenvalues -- 0.28619 0.28916 0.29586 0.30108 0.30735 Alpha virt. eigenvalues -- 0.31222 0.31913 0.32171 0.32592 0.32932 Alpha virt. eigenvalues -- 0.34163 0.34585 0.34998 0.35408 0.35998 Alpha virt. eigenvalues -- 0.36377 0.36483 0.37373 0.37640 0.38320 Alpha virt. eigenvalues -- 0.38348 0.38735 0.39352 0.39470 0.40254 Alpha virt. eigenvalues -- 0.40276 0.40748 0.41331 0.41831 0.42502 Alpha virt. eigenvalues -- 0.42977 0.43303 0.43644 0.44014 0.44442 Alpha virt. eigenvalues -- 0.44888 0.45521 0.46276 0.46735 0.47008 Alpha virt. eigenvalues -- 0.47412 0.47668 0.48314 0.49259 0.49397 Alpha virt. eigenvalues -- 0.50257 0.51237 0.51656 0.52001 0.52175 Alpha virt. eigenvalues -- 0.53026 0.53489 0.53688 0.54460 0.54558 Alpha virt. eigenvalues -- 0.55448 0.55653 0.55964 0.56554 0.57271 Alpha virt. eigenvalues -- 0.58269 0.58608 0.59137 0.60321 0.61016 Alpha virt. eigenvalues -- 0.61833 0.62855 0.63233 0.64209 0.64582 Alpha virt. eigenvalues -- 0.65753 0.66725 0.66983 0.67272 0.68732 Alpha virt. eigenvalues -- 0.69872 0.71063 0.72244 0.73083 0.73651 Alpha virt. eigenvalues -- 0.74332 0.74656 0.74827 0.75381 0.76842 Alpha virt. eigenvalues -- 0.77248 0.77405 0.77882 0.79504 0.79904 Alpha virt. eigenvalues -- 0.80584 0.81020 0.81283 0.81728 0.82608 Alpha virt. eigenvalues -- 0.83702 0.84002 0.84864 0.85442 0.86395 Alpha virt. eigenvalues -- 0.86830 0.87432 0.87609 0.88184 0.88947 Alpha virt. eigenvalues -- 0.89508 0.89847 0.91227 0.91711 0.91872 Alpha virt. eigenvalues -- 0.92470 0.93274 0.93738 0.94742 0.94905 Alpha virt. eigenvalues -- 0.95509 0.96833 0.97482 0.98090 0.98175 Alpha virt. eigenvalues -- 0.98916 0.99893 1.00019 1.00174 1.01396 Alpha virt. eigenvalues -- 1.01665 1.02354 1.03322 1.03722 1.04530 Alpha virt. eigenvalues -- 1.05028 1.05380 1.05937 1.06962 1.07384 Alpha virt. eigenvalues -- 1.08397 1.09277 1.09969 1.10494 1.10902 Alpha virt. eigenvalues -- 1.11394 1.11974 1.12555 1.12971 1.13348 Alpha virt. eigenvalues -- 1.14461 1.15355 1.16246 1.16351 1.16975 Alpha virt. eigenvalues -- 1.17847 1.18298 1.18960 1.20402 1.20476 Alpha virt. eigenvalues -- 1.21720 1.21762 1.22423 1.23522 1.24512 Alpha virt. eigenvalues -- 1.25343 1.25926 1.26888 1.27497 1.27779 Alpha virt. eigenvalues -- 1.28983 1.29607 1.30940 1.31330 1.31697 Alpha virt. eigenvalues -- 1.33053 1.33766 1.34522 1.35571 1.37044 Alpha virt. eigenvalues -- 1.37711 1.39267 1.40023 1.40702 1.41469 Alpha virt. eigenvalues -- 1.41732 1.42455 1.42936 1.44248 1.45135 Alpha virt. eigenvalues -- 1.45540 1.46805 1.47100 1.47878 1.48740 Alpha virt. eigenvalues -- 1.50331 1.50598 1.50998 1.51527 1.52508 Alpha virt. eigenvalues -- 1.53071 1.53851 1.54895 1.55777 1.56287 Alpha virt. eigenvalues -- 1.57186 1.57857 1.57942 1.59068 1.59440 Alpha virt. eigenvalues -- 1.60065 1.60869 1.61608 1.61949 1.63507 Alpha virt. eigenvalues -- 1.65034 1.65543 1.65619 1.66569 1.67188 Alpha virt. eigenvalues -- 1.67513 1.68916 1.70329 1.70494 1.71597 Alpha virt. eigenvalues -- 1.72005 1.72019 1.73858 1.74292 1.74976 Alpha virt. eigenvalues -- 1.76079 1.77272 1.78481 1.78703 1.79777 Alpha virt. eigenvalues -- 1.80553 1.80695 1.81775 1.82861 1.83897 Alpha virt. eigenvalues -- 1.84931 1.85193 1.86291 1.87184 1.87482 Alpha virt. eigenvalues -- 1.89124 1.89864 1.90944 1.91242 1.92940 Alpha virt. eigenvalues -- 1.94096 1.95006 1.96073 1.96889 1.99608 Alpha virt. eigenvalues -- 1.99743 2.01263 2.01488 2.01900 2.02449 Alpha virt. eigenvalues -- 2.04565 2.05939 2.06894 2.08871 2.10502 Alpha virt. eigenvalues -- 2.11047 2.11469 2.12181 2.12794 2.14152 Alpha virt. eigenvalues -- 2.14509 2.15937 2.17126 2.17790 2.19286 Alpha virt. eigenvalues -- 2.20026 2.20996 2.22773 2.23075 2.24440 Alpha virt. eigenvalues -- 2.25264 2.26088 2.26908 2.29021 2.29845 Alpha virt. eigenvalues -- 2.31896 2.32269 2.32878 2.35040 2.35821 Alpha virt. eigenvalues -- 2.38614 2.39010 2.40441 2.41827 2.43169 Alpha virt. eigenvalues -- 2.44633 2.45858 2.46650 2.47932 2.50729 Alpha virt. eigenvalues -- 2.52852 2.53195 2.54561 2.56745 2.59218 Alpha virt. eigenvalues -- 2.60058 2.61046 2.61635 2.63684 2.65375 Alpha virt. eigenvalues -- 2.69234 2.70481 2.72531 2.73811 2.75564 Alpha virt. eigenvalues -- 2.76433 2.77457 2.78070 2.80715 2.83673 Alpha virt. eigenvalues -- 2.83881 2.85909 2.86652 2.88198 2.89435 Alpha virt. eigenvalues -- 2.92185 2.93619 2.95718 2.98805 3.00151 Alpha virt. eigenvalues -- 3.01332 3.02827 3.05185 3.07746 3.08431 Alpha virt. eigenvalues -- 3.10700 3.11242 3.13057 3.15173 3.17329 Alpha virt. eigenvalues -- 3.19318 3.20231 3.21454 3.22964 3.24223 Alpha virt. eigenvalues -- 3.26224 3.27023 3.29212 3.30454 3.31496 Alpha virt. eigenvalues -- 3.34463 3.37047 3.37298 3.39244 3.39801 Alpha virt. eigenvalues -- 3.41412 3.42819 3.45121 3.45687 3.46417 Alpha virt. eigenvalues -- 3.47328 3.48393 3.50124 3.51106 3.53128 Alpha virt. eigenvalues -- 3.53598 3.53994 3.55405 3.56475 3.57081 Alpha virt. eigenvalues -- 3.59063 3.60155 3.61288 3.64540 3.65775 Alpha virt. eigenvalues -- 3.67229 3.67319 3.68811 3.69394 3.72816 Alpha virt. eigenvalues -- 3.73120 3.74091 3.75478 3.76174 3.76882 Alpha virt. eigenvalues -- 3.78813 3.80642 3.81960 3.83451 3.85183 Alpha virt. eigenvalues -- 3.87082 3.87430 3.89422 3.90985 3.91757 Alpha virt. eigenvalues -- 3.93637 3.94192 3.95018 3.97137 3.97585 Alpha virt. eigenvalues -- 4.00450 4.01500 4.02957 4.03173 4.05531 Alpha virt. eigenvalues -- 4.06124 4.06409 4.08945 4.10598 4.11104 Alpha virt. eigenvalues -- 4.13185 4.13827 4.14308 4.16909 4.17328 Alpha virt. eigenvalues -- 4.18149 4.20121 4.20798 4.21961 4.23330 Alpha virt. eigenvalues -- 4.25148 4.25840 4.26482 4.28185 4.30118 Alpha virt. eigenvalues -- 4.31984 4.32768 4.34259 4.34624 4.39344 Alpha virt. eigenvalues -- 4.41602 4.42955 4.43368 4.44509 4.47342 Alpha virt. eigenvalues -- 4.47536 4.47990 4.49882 4.50481 4.51661 Alpha virt. eigenvalues -- 4.52991 4.55929 4.56521 4.59332 4.60759 Alpha virt. eigenvalues -- 4.60943 4.62131 4.62986 4.63667 4.65401 Alpha virt. eigenvalues -- 4.66776 4.67883 4.69062 4.72329 4.73443 Alpha virt. eigenvalues -- 4.75750 4.77093 4.78472 4.80735 4.82334 Alpha virt. eigenvalues -- 4.85006 4.86990 4.88586 4.90762 4.92121 Alpha virt. eigenvalues -- 4.92311 4.94697 4.97891 4.98696 4.99528 Alpha virt. eigenvalues -- 5.01085 5.02638 5.05694 5.06668 5.08475 Alpha virt. eigenvalues -- 5.09153 5.09781 5.10595 5.13395 5.14818 Alpha virt. eigenvalues -- 5.15556 5.17737 5.18574 5.19706 5.20498 Alpha virt. eigenvalues -- 5.23526 5.24118 5.25411 5.26266 5.27865 Alpha virt. eigenvalues -- 5.28453 5.30682 5.33309 5.36755 5.37913 Alpha virt. eigenvalues -- 5.39476 5.41082 5.46632 5.50643 5.51756 Alpha virt. eigenvalues -- 5.52589 5.56431 5.59529 5.60580 5.62627 Alpha virt. eigenvalues -- 5.67088 5.72297 5.75755 5.78529 5.83752 Alpha virt. eigenvalues -- 5.86630 5.90026 5.90898 5.93586 5.94787 Alpha virt. eigenvalues -- 5.99322 6.00192 6.04519 6.06120 6.14484 Alpha virt. eigenvalues -- 6.17249 6.28966 6.30507 6.32192 6.32912 Alpha virt. eigenvalues -- 6.39651 6.43942 6.47520 6.49439 6.50159 Alpha virt. eigenvalues -- 6.51924 6.52551 6.54085 6.58131 6.59339 Alpha virt. eigenvalues -- 6.59932 6.62788 6.65232 6.68747 6.71334 Alpha virt. eigenvalues -- 6.77213 6.77745 6.79237 6.82677 6.83993 Alpha virt. eigenvalues -- 6.85919 6.89129 6.91591 6.94393 6.96680 Alpha virt. eigenvalues -- 6.97541 7.00044 7.00814 7.02399 7.04369 Alpha virt. eigenvalues -- 7.07233 7.07930 7.10341 7.15471 7.19678 Alpha virt. eigenvalues -- 7.23526 7.26842 7.31631 7.40533 7.42256 Alpha virt. eigenvalues -- 7.49003 7.57615 7.60058 7.66096 7.71618 Alpha virt. eigenvalues -- 7.78098 7.84069 8.12881 8.18739 8.33326 Alpha virt. eigenvalues -- 8.35261 14.56821 14.90207 15.15212 15.57980 Alpha virt. eigenvalues -- 16.37762 16.92012 17.43799 18.23024 19.21161 Beta occ. eigenvalues -- -19.32628 -19.32522 -19.30262 -19.29388 -10.35349 Beta occ. eigenvalues -- -10.34711 -10.29546 -10.29358 -10.28651 -1.23152 Beta occ. eigenvalues -- -1.20127 -1.03626 -1.00020 -0.87620 -0.84688 Beta occ. eigenvalues -- -0.78061 -0.71019 -0.65575 -0.62969 -0.61063 Beta occ. eigenvalues -- -0.59104 -0.55959 -0.54768 -0.51809 -0.51596 Beta occ. eigenvalues -- -0.49396 -0.48905 -0.48397 -0.48071 -0.45617 Beta occ. eigenvalues -- -0.45011 -0.42519 -0.40826 -0.37835 -0.37210 Beta occ. eigenvalues -- -0.34409 Beta virt. eigenvalues -- -0.00214 0.02719 0.03262 0.03848 0.04132 Beta virt. eigenvalues -- 0.05487 0.05587 0.06041 0.06277 0.06497 Beta virt. eigenvalues -- 0.07641 0.08026 0.08112 0.10067 0.10185 Beta virt. eigenvalues -- 0.11673 0.11742 0.11876 0.12055 0.12320 Beta virt. eigenvalues -- 0.12737 0.13393 0.13739 0.14104 0.15201 Beta virt. eigenvalues -- 0.15634 0.15836 0.16307 0.16690 0.17112 Beta virt. eigenvalues -- 0.17490 0.18359 0.18918 0.19758 0.20371 Beta virt. eigenvalues -- 0.20554 0.21056 0.21821 0.22236 0.22438 Beta virt. eigenvalues -- 0.22883 0.23442 0.24198 0.24804 0.25122 Beta virt. eigenvalues -- 0.25657 0.26251 0.26407 0.26852 0.27460 Beta virt. eigenvalues -- 0.28598 0.28865 0.28953 0.29723 0.30358 Beta virt. eigenvalues -- 0.30802 0.31387 0.32030 0.32269 0.32690 Beta virt. eigenvalues -- 0.33051 0.34377 0.34761 0.35202 0.35827 Beta virt. eigenvalues -- 0.36080 0.36501 0.36577 0.37445 0.37810 Beta virt. eigenvalues -- 0.38410 0.38592 0.38826 0.39444 0.39614 Beta virt. eigenvalues -- 0.40276 0.40426 0.40808 0.41552 0.42044 Beta virt. eigenvalues -- 0.42627 0.42976 0.43613 0.43769 0.44038 Beta virt. eigenvalues -- 0.44510 0.44933 0.45757 0.46368 0.46815 Beta virt. eigenvalues -- 0.47109 0.47463 0.47824 0.48376 0.49274 Beta virt. eigenvalues -- 0.49464 0.50415 0.51427 0.51681 0.52105 Beta virt. eigenvalues -- 0.52311 0.53068 0.53458 0.53787 0.54530 Beta virt. eigenvalues -- 0.54758 0.55414 0.55838 0.56004 0.56711 Beta virt. eigenvalues -- 0.57318 0.58280 0.58874 0.59206 0.60335 Beta virt. eigenvalues -- 0.61127 0.61837 0.62904 0.63288 0.64316 Beta virt. eigenvalues -- 0.64698 0.65868 0.66672 0.67091 0.67528 Beta virt. eigenvalues -- 0.68790 0.69905 0.71059 0.72303 0.73131 Beta virt. eigenvalues -- 0.73666 0.74303 0.74734 0.74999 0.75387 Beta virt. eigenvalues -- 0.76901 0.77131 0.77633 0.78152 0.79554 Beta virt. eigenvalues -- 0.80008 0.80683 0.81064 0.81333 0.81721 Beta virt. eigenvalues -- 0.82702 0.83786 0.84200 0.84909 0.85488 Beta virt. eigenvalues -- 0.86423 0.86876 0.87604 0.87670 0.88213 Beta virt. eigenvalues -- 0.88970 0.89590 0.89983 0.91246 0.91821 Beta virt. eigenvalues -- 0.91974 0.92449 0.93553 0.93839 0.94764 Beta virt. eigenvalues -- 0.94994 0.95563 0.96966 0.97612 0.98066 Beta virt. eigenvalues -- 0.98346 0.98931 0.99892 1.00049 1.00307 Beta virt. eigenvalues -- 1.01415 1.01721 1.02389 1.03317 1.03815 Beta virt. eigenvalues -- 1.04552 1.05065 1.05439 1.06014 1.06917 Beta virt. eigenvalues -- 1.07386 1.08401 1.09256 1.10188 1.10514 Beta virt. eigenvalues -- 1.10918 1.11484 1.12051 1.12679 1.13000 Beta virt. eigenvalues -- 1.13376 1.14445 1.15362 1.16265 1.16391 Beta virt. eigenvalues -- 1.17075 1.17918 1.18263 1.18982 1.20399 Beta virt. eigenvalues -- 1.20534 1.21815 1.21863 1.22452 1.23726 Beta virt. eigenvalues -- 1.24613 1.25432 1.25925 1.26898 1.27530 Beta virt. eigenvalues -- 1.27789 1.29053 1.29648 1.30950 1.31394 Beta virt. eigenvalues -- 1.31780 1.33090 1.33769 1.34548 1.35617 Beta virt. eigenvalues -- 1.37093 1.37779 1.39298 1.39949 1.40723 Beta virt. eigenvalues -- 1.41481 1.41773 1.42577 1.42965 1.44321 Beta virt. eigenvalues -- 1.45195 1.45701 1.46820 1.47067 1.47965 Beta virt. eigenvalues -- 1.48886 1.50488 1.50758 1.51031 1.51625 Beta virt. eigenvalues -- 1.52604 1.53206 1.53926 1.54986 1.55898 Beta virt. eigenvalues -- 1.56394 1.57273 1.57977 1.58017 1.59286 Beta virt. eigenvalues -- 1.59528 1.60238 1.60901 1.61679 1.62107 Beta virt. eigenvalues -- 1.63642 1.65212 1.65655 1.65804 1.66886 Beta virt. eigenvalues -- 1.67378 1.67757 1.69072 1.70525 1.70717 Beta virt. eigenvalues -- 1.71649 1.72120 1.72221 1.73983 1.74410 Beta virt. eigenvalues -- 1.75092 1.76271 1.77373 1.78584 1.78981 Beta virt. eigenvalues -- 1.79855 1.80752 1.80846 1.81936 1.82964 Beta virt. eigenvalues -- 1.84098 1.85053 1.85408 1.86500 1.87272 Beta virt. eigenvalues -- 1.87809 1.89249 1.90000 1.90929 1.91311 Beta virt. eigenvalues -- 1.93051 1.94354 1.95076 1.96256 1.96923 Beta virt. eigenvalues -- 1.99689 1.99962 2.01512 2.01586 2.02133 Beta virt. eigenvalues -- 2.02590 2.04745 2.06294 2.07124 2.09073 Beta virt. eigenvalues -- 2.10591 2.11145 2.11604 2.12246 2.12894 Beta virt. eigenvalues -- 2.14275 2.14791 2.16125 2.17203 2.17916 Beta virt. eigenvalues -- 2.19429 2.20211 2.21204 2.22923 2.23198 Beta virt. eigenvalues -- 2.24818 2.25373 2.26160 2.27041 2.29213 Beta virt. eigenvalues -- 2.29900 2.32070 2.32380 2.33020 2.35155 Beta virt. eigenvalues -- 2.35972 2.38843 2.39246 2.40621 2.42011 Beta virt. eigenvalues -- 2.43419 2.44869 2.45926 2.46857 2.48178 Beta virt. eigenvalues -- 2.50799 2.52994 2.53454 2.54651 2.56918 Beta virt. eigenvalues -- 2.59363 2.60110 2.61140 2.61851 2.63856 Beta virt. eigenvalues -- 2.65472 2.69324 2.70631 2.72689 2.74060 Beta virt. eigenvalues -- 2.75798 2.76554 2.77502 2.78132 2.80891 Beta virt. eigenvalues -- 2.83794 2.84008 2.86300 2.86863 2.88372 Beta virt. eigenvalues -- 2.89605 2.92572 2.93714 2.95948 2.99096 Beta virt. eigenvalues -- 3.00389 3.01591 3.03662 3.05399 3.08265 Beta virt. eigenvalues -- 3.08650 3.11286 3.11780 3.13397 3.15413 Beta virt. eigenvalues -- 3.17661 3.19564 3.20541 3.21979 3.23479 Beta virt. eigenvalues -- 3.24924 3.26417 3.27521 3.29620 3.31157 Beta virt. eigenvalues -- 3.31891 3.34648 3.37241 3.37819 3.40128 Beta virt. eigenvalues -- 3.40568 3.41668 3.43170 3.45454 3.46061 Beta virt. eigenvalues -- 3.46759 3.47493 3.48984 3.50261 3.51337 Beta virt. eigenvalues -- 3.53378 3.53803 3.54271 3.55925 3.57094 Beta virt. eigenvalues -- 3.57634 3.59703 3.60937 3.62052 3.64857 Beta virt. eigenvalues -- 3.66736 3.67725 3.68019 3.69200 3.69763 Beta virt. eigenvalues -- 3.73123 3.73544 3.74353 3.76062 3.76665 Beta virt. eigenvalues -- 3.77218 3.79267 3.81034 3.82582 3.83955 Beta virt. eigenvalues -- 3.86043 3.87581 3.88190 3.89805 3.91156 Beta virt. eigenvalues -- 3.92301 3.94083 3.94715 3.95438 3.97761 Beta virt. eigenvalues -- 3.98071 4.00851 4.01804 4.03296 4.03530 Beta virt. eigenvalues -- 4.05719 4.06401 4.06747 4.09308 4.10805 Beta virt. eigenvalues -- 4.11432 4.13720 4.14214 4.14540 4.17097 Beta virt. eigenvalues -- 4.17892 4.18393 4.20550 4.21321 4.22299 Beta virt. eigenvalues -- 4.23633 4.25437 4.25924 4.26667 4.28569 Beta virt. eigenvalues -- 4.30315 4.32201 4.33049 4.34661 4.34740 Beta virt. eigenvalues -- 4.39556 4.42027 4.43268 4.43672 4.45031 Beta virt. eigenvalues -- 4.47440 4.47763 4.48315 4.50136 4.50867 Beta virt. eigenvalues -- 4.52106 4.53321 4.56077 4.56730 4.59541 Beta virt. eigenvalues -- 4.60943 4.61360 4.62588 4.63206 4.63928 Beta virt. eigenvalues -- 4.65653 4.67051 4.68141 4.69455 4.72586 Beta virt. eigenvalues -- 4.73790 4.75904 4.77222 4.78694 4.80892 Beta virt. eigenvalues -- 4.82575 4.85249 4.87306 4.88809 4.90957 Beta virt. eigenvalues -- 4.92299 4.92566 4.94879 4.98432 4.98938 Beta virt. eigenvalues -- 4.99957 5.01238 5.02845 5.05962 5.06809 Beta virt. eigenvalues -- 5.08839 5.09580 5.10133 5.10780 5.13859 Beta virt. eigenvalues -- 5.15073 5.15725 5.17859 5.18764 5.19949 Beta virt. eigenvalues -- 5.20778 5.23595 5.24391 5.25607 5.26462 Beta virt. eigenvalues -- 5.28006 5.28755 5.30784 5.33485 5.36956 Beta virt. eigenvalues -- 5.37997 5.39743 5.41352 5.46985 5.50802 Beta virt. eigenvalues -- 5.51958 5.52778 5.56627 5.59820 5.60679 Beta virt. eigenvalues -- 5.62686 5.67301 5.72357 5.76154 5.79011 Beta virt. eigenvalues -- 5.83938 5.86868 5.90102 5.91017 5.93846 Beta virt. eigenvalues -- 5.95103 5.99541 6.00421 6.04604 6.06544 Beta virt. eigenvalues -- 6.14573 6.17271 6.29006 6.31020 6.32278 Beta virt. eigenvalues -- 6.33019 6.39718 6.43990 6.47641 6.49558 Beta virt. eigenvalues -- 6.50361 6.52012 6.52631 6.54176 6.58220 Beta virt. eigenvalues -- 6.59373 6.60054 6.62921 6.65292 6.68799 Beta virt. eigenvalues -- 6.71460 6.77254 6.77823 6.79355 6.82707 Beta virt. eigenvalues -- 6.84067 6.85953 6.89183 6.91632 6.94551 Beta virt. eigenvalues -- 6.96695 6.97657 7.00164 7.00903 7.02472 Beta virt. eigenvalues -- 7.04545 7.07381 7.08091 7.10385 7.15590 Beta virt. eigenvalues -- 7.19759 7.23539 7.27026 7.31654 7.40791 Beta virt. eigenvalues -- 7.42505 7.49047 7.57659 7.60197 7.66124 Beta virt. eigenvalues -- 7.71793 7.78317 7.84080 8.12947 8.18904 Beta virt. eigenvalues -- 8.33331 8.35441 14.56955 14.90240 15.15432 Beta virt. eigenvalues -- 15.58046 16.39131 16.92012 17.43820 18.23133 Beta virt. eigenvalues -- 19.21578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.351570 0.387378 0.002760 -0.019667 -0.001429 0.008538 2 C 0.387378 6.489427 0.375634 0.538452 -0.303735 -0.333113 3 H 0.002760 0.375634 0.392926 -0.015084 -0.029826 -0.008680 4 H -0.019667 0.538452 -0.015084 0.491816 -0.135962 -0.079329 5 C -0.001429 -0.303735 -0.029826 -0.135962 5.851009 0.355906 6 H 0.008538 -0.333113 -0.008680 -0.079329 0.355906 0.819524 7 C 0.011964 0.019133 -0.049800 0.004428 -0.125385 -0.119090 8 H 0.007480 -0.001615 0.004739 -0.006341 -0.096515 -0.011566 9 C -0.023903 -0.036741 -0.025674 0.015571 0.134610 0.052019 10 H 0.003136 -0.022202 0.008886 -0.006204 -0.057487 0.014337 11 C -0.001134 -0.002309 0.008444 -0.001625 -0.011745 -0.000046 12 H 0.000168 0.000799 0.000906 0.000013 0.008517 0.000278 13 H 0.000056 -0.001801 -0.000326 -0.000012 0.000009 0.000188 14 H -0.000067 -0.000585 -0.000535 -0.000217 -0.001812 0.000086 15 O -0.003871 0.082675 0.020220 0.038616 -0.253818 -0.138440 16 O 0.000536 0.007929 -0.001006 0.000903 -0.062034 -0.030854 17 H -0.000141 -0.010678 -0.001362 -0.001710 -0.001891 0.029513 18 O -0.000410 -0.001925 0.004959 -0.001790 0.059543 0.022295 19 O -0.001980 -0.003772 -0.000480 0.000945 0.001539 -0.022154 20 H 0.000231 0.003490 -0.000284 0.000481 0.028357 -0.013937 7 8 9 10 11 12 1 H 0.011964 0.007480 -0.023903 0.003136 -0.001134 0.000168 2 C 0.019133 -0.001615 -0.036741 -0.022202 -0.002309 0.000799 3 H -0.049800 0.004739 -0.025674 0.008886 0.008444 0.000906 4 H 0.004428 -0.006341 0.015571 -0.006204 -0.001625 0.000013 5 C -0.125385 -0.096515 0.134610 -0.057487 -0.011745 0.008517 6 H -0.119090 -0.011566 0.052019 0.014337 -0.000046 0.000278 7 C 5.781557 0.430072 -0.432991 -0.028240 -0.004054 -0.020125 8 H 0.430072 0.615535 -0.241453 0.030449 0.009845 -0.001861 9 C -0.432991 -0.241453 7.137869 0.150516 -0.139305 0.010342 10 H -0.028240 0.030449 0.150516 0.579485 -0.047325 0.009191 11 C -0.004054 0.009845 -0.139305 -0.047325 5.973228 0.381326 12 H -0.020125 -0.001861 0.010342 0.009191 0.381326 0.368759 13 H -0.007130 -0.006671 -0.005059 -0.009067 0.380737 0.008668 14 H -0.004695 -0.003090 -0.026820 -0.017895 0.418392 -0.016904 15 O 0.105337 0.015845 0.014606 0.037675 -0.008998 -0.001115 16 O -0.018359 -0.001948 -0.000449 -0.009132 0.001379 0.000152 17 H 0.007392 -0.000574 -0.001897 0.000628 0.000161 0.000010 18 O -0.187612 -0.032083 0.009962 -0.013397 0.028491 -0.008578 19 O -0.016850 0.021091 -0.010554 -0.000677 -0.009463 -0.001015 20 H -0.041887 0.005693 0.007989 0.000439 0.000475 -0.000076 13 14 15 16 17 18 1 H 0.000056 -0.000067 -0.003871 0.000536 -0.000141 -0.000410 2 C -0.001801 -0.000585 0.082675 0.007929 -0.010678 -0.001925 3 H -0.000326 -0.000535 0.020220 -0.001006 -0.001362 0.004959 4 H -0.000012 -0.000217 0.038616 0.000903 -0.001710 -0.001790 5 C 0.000009 -0.001812 -0.253818 -0.062034 -0.001891 0.059543 6 H 0.000188 0.000086 -0.138440 -0.030854 0.029513 0.022295 7 C -0.007130 -0.004695 0.105337 -0.018359 0.007392 -0.187612 8 H -0.006671 -0.003090 0.015845 -0.001948 -0.000574 -0.032083 9 C -0.005059 -0.026820 0.014606 -0.000449 -0.001897 0.009962 10 H -0.009067 -0.017895 0.037675 -0.009132 0.000628 -0.013397 11 C 0.380737 0.418392 -0.008998 0.001379 0.000161 0.028491 12 H 0.008668 -0.016904 -0.001115 0.000152 0.000010 -0.008578 13 H 0.335757 0.006755 0.000336 -0.000080 -0.000010 0.004767 14 H 0.006755 0.373847 0.000220 0.000034 -0.000045 0.004347 15 O 0.000336 0.000220 8.761175 -0.112211 -0.004622 -0.014030 16 O -0.000080 0.000034 -0.112211 8.305784 0.185436 -0.005419 17 H -0.000010 -0.000045 -0.004622 0.185436 0.667099 0.003862 18 O 0.004767 0.004347 -0.014030 -0.005419 0.003862 8.740645 19 O -0.001754 -0.000140 0.006904 -0.013528 0.002085 -0.198702 20 H -0.000211 0.000188 -0.005646 0.008588 -0.009385 0.029813 19 20 1 H -0.001980 0.000231 2 C -0.003772 0.003490 3 H -0.000480 -0.000284 4 H 0.000945 0.000481 5 C 0.001539 0.028357 6 H -0.022154 -0.013937 7 C -0.016850 -0.041887 8 H 0.021091 0.005693 9 C -0.010554 0.007989 10 H -0.000677 0.000439 11 C -0.009463 0.000475 12 H -0.001015 -0.000076 13 H -0.001754 -0.000211 14 H -0.000140 0.000188 15 O 0.006904 -0.005646 16 O -0.013528 0.008588 17 H 0.002085 -0.009385 18 O -0.198702 0.029813 19 O 8.526716 0.171039 20 H 0.171039 0.534922 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002590 0.001849 0.001179 -0.005436 0.001968 -0.001478 2 C 0.001849 0.037381 0.001866 -0.003504 -0.010851 -0.005215 3 H 0.001179 0.001866 -0.001341 -0.004220 0.002654 -0.000644 4 H -0.005436 -0.003504 -0.004220 0.017906 -0.008075 0.001945 5 C 0.001968 -0.010851 0.002654 -0.008075 0.008648 0.007263 6 H -0.001478 -0.005215 -0.000644 0.001945 0.007263 0.005266 7 C 0.002203 0.002180 0.003952 -0.005616 0.002004 -0.002608 8 H 0.002280 0.004000 0.000973 -0.001802 -0.002929 -0.006014 9 C -0.008194 0.000886 -0.007275 0.012985 -0.028105 -0.002037 10 H -0.000513 -0.005282 -0.001509 0.000291 0.005353 -0.000248 11 C 0.000313 -0.000360 0.000324 -0.001006 -0.001598 0.000389 12 H -0.000096 -0.000729 -0.000174 0.000006 -0.000121 -0.000041 13 H -0.000038 -0.000057 -0.000273 0.000062 -0.000269 0.000024 14 H 0.000069 0.000437 0.000389 -0.000128 0.000126 0.000026 15 O -0.000422 -0.000640 -0.001146 0.000924 0.002937 -0.000560 16 O 0.000026 0.000277 0.000026 0.000095 -0.000070 -0.000086 17 H -0.000020 -0.000079 -0.000004 -0.000020 0.000074 0.000162 18 O -0.000364 -0.002467 -0.000532 0.000199 0.012384 0.006458 19 O 0.000346 0.001798 0.000384 -0.000229 -0.005365 -0.004253 20 H 0.000013 0.000194 0.000025 -0.000035 0.000533 -0.000190 7 8 9 10 11 12 1 H 0.002203 0.002280 -0.008194 -0.000513 0.000313 -0.000096 2 C 0.002180 0.004000 0.000886 -0.005282 -0.000360 -0.000729 3 H 0.003952 0.000973 -0.007275 -0.001509 0.000324 -0.000174 4 H -0.005616 -0.001802 0.012985 0.000291 -0.001006 0.000006 5 C 0.002004 -0.002929 -0.028105 0.005353 -0.001598 -0.000121 6 H -0.002608 -0.006014 -0.002037 -0.000248 0.000389 -0.000041 7 C -0.061344 0.025978 0.009121 0.016824 0.020368 0.003300 8 H 0.025978 0.030857 -0.044226 0.001317 0.005295 0.000636 9 C 0.009121 -0.044226 1.285490 -0.079753 -0.083338 -0.010960 10 H 0.016824 0.001317 -0.079753 -0.066849 0.010303 -0.000013 11 C 0.020368 0.005295 -0.083338 0.010303 -0.044145 0.001816 12 H 0.003300 0.000636 -0.010960 -0.000013 0.001816 -0.002948 13 H -0.000914 -0.000355 -0.007091 0.000746 0.020945 0.002586 14 H 0.000255 -0.000018 0.006025 -0.000334 0.005238 0.002563 15 O -0.004512 -0.000076 0.002570 0.000967 -0.000187 0.000061 16 O -0.000432 0.000036 0.000589 -0.000299 -0.000100 -0.000006 17 H -0.000003 -0.000031 -0.000011 0.000018 -0.000016 0.000001 18 O -0.023884 -0.015660 -0.002471 0.000580 0.002878 0.000597 19 O 0.008035 0.005122 0.001485 -0.000825 -0.000440 -0.000349 20 H -0.000936 0.000210 0.001042 0.000012 -0.000121 0.000005 13 14 15 16 17 18 1 H -0.000038 0.000069 -0.000422 0.000026 -0.000020 -0.000364 2 C -0.000057 0.000437 -0.000640 0.000277 -0.000079 -0.002467 3 H -0.000273 0.000389 -0.001146 0.000026 -0.000004 -0.000532 4 H 0.000062 -0.000128 0.000924 0.000095 -0.000020 0.000199 5 C -0.000269 0.000126 0.002937 -0.000070 0.000074 0.012384 6 H 0.000024 0.000026 -0.000560 -0.000086 0.000162 0.006458 7 C -0.000914 0.000255 -0.004512 -0.000432 -0.000003 -0.023884 8 H -0.000355 -0.000018 -0.000076 0.000036 -0.000031 -0.015660 9 C -0.007091 0.006025 0.002570 0.000589 -0.000011 -0.002471 10 H 0.000746 -0.000334 0.000967 -0.000299 0.000018 0.000580 11 C 0.020945 0.005238 -0.000187 -0.000100 -0.000016 0.002878 12 H 0.002586 0.002563 0.000061 -0.000006 0.000001 0.000597 13 H 0.038609 -0.003793 0.000004 -0.000002 0.000003 -0.000537 14 H -0.003793 0.009814 -0.000072 0.000004 -0.000004 -0.000093 15 O 0.000004 -0.000072 0.002026 -0.000009 0.000087 0.000455 16 O -0.000002 0.000004 -0.000009 -0.000230 0.000156 -0.000524 17 H 0.000003 -0.000004 0.000087 0.000156 -0.000322 0.000089 18 O -0.000537 -0.000093 0.000455 -0.000524 0.000089 0.070025 19 O -0.000387 0.000186 -0.000718 0.000397 -0.000061 -0.013595 20 H -0.000034 0.000008 -0.000074 0.000147 -0.000072 -0.002597 19 20 1 H 0.000346 0.000013 2 C 0.001798 0.000194 3 H 0.000384 0.000025 4 H -0.000229 -0.000035 5 C -0.005365 0.000533 6 H -0.004253 -0.000190 7 C 0.008035 -0.000936 8 H 0.005122 0.000210 9 C 0.001485 0.001042 10 H -0.000825 0.000012 11 C -0.000440 -0.000121 12 H -0.000349 0.000005 13 H -0.000387 -0.000034 14 H 0.000186 0.000008 15 O -0.000718 -0.000074 16 O 0.000397 0.000147 17 H -0.000061 -0.000072 18 O -0.013595 -0.002597 19 O 0.042520 0.002898 20 H 0.002898 -0.001852 Mulliken charges and spin densities: 1 2 1 H 0.278784 -0.003725 2 C -1.186442 0.021683 3 H 0.313585 -0.005345 4 H 0.176716 0.004342 5 C 0.642147 -0.013439 6 H 0.454526 -0.001841 7 C 0.696336 -0.006029 8 H 0.262969 0.005592 9 C -0.588640 1.046734 10 H 0.376884 -0.119214 11 C -0.976475 -0.063443 12 H 0.260543 -0.003866 13 H 0.294846 0.049227 14 H 0.268934 0.020699 15 O -0.540857 0.001618 16 O -0.255721 -0.000006 17 H 0.136129 -0.000054 18 O -0.444738 0.030943 19 O -0.449249 0.036949 20 H 0.279721 -0.000823 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.417356 0.016955 5 C 1.096674 -0.015280 7 C 0.959304 -0.000437 9 C -0.211755 0.927520 11 C -0.152152 0.002617 15 O -0.540857 0.001618 16 O -0.119592 -0.000060 18 O -0.444738 0.030943 19 O -0.169528 0.036126 Electronic spatial extent (au): = 1354.0346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1184 Y= 2.6519 Z= 0.6082 Tot= 2.9416 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7327 YY= -59.5801 ZZ= -55.8555 XY= -1.3022 XZ= 0.0230 YZ= 2.4836 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.9901 YY= -6.8574 ZZ= -3.1327 XY= -1.3022 XZ= 0.0230 YZ= 2.4836 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.8071 YYY= 0.7386 ZZZ= -2.1928 XYY= 9.7106 XXY= -8.4474 XXZ= -8.8143 XZZ= 2.8300 YZZ= 1.0129 YYZ= -4.4252 XYZ= 1.9877 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -761.5703 YYYY= -604.1603 ZZZZ= -237.8770 XXXY= -7.9403 XXXZ= -35.8738 YYYX= -8.2086 YYYZ= 7.2740 ZZZX= -13.2377 ZZZY= -3.9583 XXYY= -238.0344 XXZZ= -177.8016 YYZZ= -142.6549 XXYZ= -4.6826 YYXZ= 0.8612 ZZXY= -0.1504 N-N= 5.045465253576D+02 E-N=-2.176469496343D+03 KE= 4.946540559807D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.02142 0.00764 0.00714 2 C(13) 0.00583 6.55689 2.33966 2.18714 3 H(1) 0.00068 3.03254 1.08208 1.01155 4 H(1) 0.00073 3.26189 1.16392 1.08805 5 C(13) 0.00614 6.89811 2.46142 2.30096 6 H(1) 0.00044 1.95365 0.69711 0.65167 7 C(13) -0.01492 -16.77105 -5.98433 -5.59422 8 H(1) 0.00383 17.13197 6.11311 5.71461 9 C(13) 0.04258 47.87020 17.08128 15.96778 10 H(1) -0.01256 -56.15859 -20.03878 -18.73249 11 C(13) -0.02620 -29.44933 -10.50825 -9.82324 12 H(1) 0.00624 27.88049 9.94845 9.29993 13 H(1) 0.03050 136.31850 48.64183 45.47096 14 H(1) 0.00808 36.10894 12.88457 12.04465 15 O(17) 0.00018 -0.10855 -0.03873 -0.03621 16 O(17) -0.00009 0.05347 0.01908 0.01783 17 H(1) -0.00001 -0.05521 -0.01970 -0.01841 18 O(17) 0.13890 -84.20214 -30.04542 -28.08681 19 O(17) -0.00029 0.17733 0.06327 0.05915 20 H(1) -0.00049 -2.19806 -0.78432 -0.73319 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001580 -0.001133 0.002713 2 Atom 0.004608 -0.003982 -0.000625 3 Atom 0.000580 0.005762 -0.006342 4 Atom 0.001583 0.000088 -0.001671 5 Atom 0.017865 -0.008889 -0.008976 6 Atom 0.003188 -0.002147 -0.001042 7 Atom 0.003501 -0.008855 0.005354 8 Atom -0.007659 -0.004919 0.012578 9 Atom -0.530205 0.759689 -0.229484 10 Atom -0.056431 0.009684 0.046747 11 Atom 0.004358 0.009766 -0.014124 12 Atom 0.008104 -0.006017 -0.002087 13 Atom 0.005867 0.002537 -0.008404 14 Atom 0.015534 -0.009231 -0.006303 15 Atom 0.012035 -0.003251 -0.008784 16 Atom 0.004311 -0.002358 -0.001954 17 Atom 0.002474 -0.001214 -0.001260 18 Atom -0.067992 0.107612 -0.039621 19 Atom -0.016984 0.044565 -0.027581 20 Atom 0.005536 -0.002960 -0.002576 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003062 0.004043 0.004553 2 Atom 0.004859 0.009688 0.002653 3 Atom 0.009400 0.003818 0.002042 4 Atom 0.002951 0.001742 0.001098 5 Atom 0.003540 0.008308 0.001470 6 Atom -0.000153 0.004138 -0.000379 7 Atom -0.000868 0.012068 -0.002627 8 Atom -0.003550 0.009130 -0.006788 9 Atom -0.167958 -0.084193 0.644061 10 Atom 0.011493 -0.042324 -0.022680 11 Atom 0.008044 -0.001107 0.009302 12 Atom 0.004946 -0.010723 -0.004253 13 Atom 0.010806 0.001983 0.004435 14 Atom -0.002885 0.005760 -0.000431 15 Atom 0.006981 0.002300 0.002800 16 Atom -0.000842 -0.001231 0.000050 17 Atom -0.000262 -0.000535 0.000012 18 Atom 0.020082 -0.017286 0.104994 19 Atom -0.095150 0.049985 -0.086353 20 Atom -0.003377 -0.002577 -0.002908 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0044 -2.371 -0.846 -0.791 -0.6409 0.7581 -0.1202 1 H(1) Bbb -0.0039 -2.070 -0.738 -0.690 -0.6179 -0.4166 0.6668 Bcc 0.0083 4.440 1.584 1.481 0.4554 0.5017 0.7355 Baa -0.0083 -1.113 -0.397 -0.371 -0.6418 0.2850 0.7120 2 C(13) Bbb -0.0054 -0.728 -0.260 -0.243 -0.0477 0.9118 -0.4079 Bcc 0.0137 1.841 0.657 0.614 0.7654 0.2958 0.5716 Baa -0.0086 -4.608 -1.644 -1.537 -0.6015 0.2870 0.7455 3 H(1) Bbb -0.0051 -2.702 -0.964 -0.901 0.5182 -0.5701 0.6375 Bcc 0.0137 7.310 2.608 2.438 0.6080 0.7698 0.1942 Baa -0.0025 -1.325 -0.473 -0.442 -0.5524 0.3026 0.7767 4 H(1) Bbb -0.0021 -1.106 -0.395 -0.369 -0.3526 0.7595 -0.5467 Bcc 0.0046 2.430 0.867 0.811 0.7553 0.5759 0.3129 Baa -0.0114 -1.534 -0.547 -0.512 -0.2434 -0.2085 0.9473 5 C(13) Bbb -0.0093 -1.246 -0.445 -0.416 -0.1778 0.9697 0.1677 Bcc 0.0207 2.780 0.992 0.927 0.9535 0.1276 0.2731 Baa -0.0036 -1.928 -0.688 -0.643 -0.5098 0.1649 0.8443 6 H(1) Bbb -0.0021 -1.131 -0.404 -0.377 0.1213 0.9854 -0.1192 Bcc 0.0057 3.059 1.092 1.020 0.8517 -0.0416 0.5224 Baa -0.0097 -1.306 -0.466 -0.436 -0.2993 0.8704 0.3909 7 C(13) Bbb -0.0070 -0.945 -0.337 -0.315 0.6765 0.4825 -0.5563 Bcc 0.0168 2.252 0.803 0.751 0.6729 -0.0979 0.7333 Baa -0.0113 -6.055 -2.160 -2.020 0.9331 0.1989 -0.2996 8 H(1) Bbb -0.0072 -3.847 -1.373 -1.283 -0.0834 0.9302 0.3576 Bcc 0.0186 9.902 3.533 3.303 0.3498 -0.3086 0.8845 Baa -0.5522 -74.096 -26.439 -24.716 0.9661 -0.0031 0.2582 9 C(13) Bbb -0.5467 -73.355 -26.175 -24.469 -0.2315 -0.4540 0.8604 Bcc 1.0988 147.452 52.614 49.185 -0.1146 0.8910 0.4393 Baa -0.0717 -38.257 -13.651 -12.761 0.9434 -0.0415 0.3291 10 H(1) Bbb -0.0004 -0.209 -0.074 -0.070 -0.0874 0.9261 0.3671 Bcc 0.0721 38.466 13.726 12.831 -0.3200 -0.3751 0.8700 Baa -0.0180 -2.411 -0.860 -0.804 0.1745 -0.3582 0.9172 11 C(13) Bbb 0.0008 0.105 0.038 0.035 0.8466 -0.4210 -0.3256 Bcc 0.0172 2.306 0.823 0.769 0.5028 0.8333 0.2298 Baa -0.0094 -5.018 -1.791 -1.674 0.3502 0.4904 0.7980 12 H(1) Bbb -0.0073 -3.900 -1.392 -1.301 -0.4744 0.8275 -0.3003 Bcc 0.0167 8.918 3.182 2.975 0.8076 0.2735 -0.5224 Baa -0.0104 -5.523 -1.971 -1.842 0.2080 -0.4697 0.8580 13 H(1) Bbb -0.0056 -2.979 -1.063 -0.994 0.6442 -0.5943 -0.4815 Bcc 0.0159 8.502 3.034 2.836 0.7360 0.6529 0.1789 Baa -0.0096 -5.117 -1.826 -1.707 0.1394 0.9835 -0.1153 14 H(1) Bbb -0.0077 -4.103 -1.464 -1.368 -0.2213 0.1444 0.9645 Bcc 0.0173 9.219 3.290 3.075 0.9652 -0.1089 0.2378 Baa -0.0100 0.722 0.258 0.241 0.0373 -0.4170 0.9082 15 O(17) Bbb -0.0052 0.375 0.134 0.125 -0.3898 0.8307 0.3974 Bcc 0.0152 -1.097 -0.391 -0.366 0.9201 0.3688 0.1315 Baa -0.0025 0.181 0.064 0.060 0.1706 0.9382 0.3012 16 O(17) Bbb -0.0021 0.156 0.056 0.052 0.1359 -0.3252 0.9358 Bcc 0.0046 -0.336 -0.120 -0.112 0.9759 -0.1187 -0.1830 Baa -0.0013 -0.715 -0.255 -0.239 0.1502 0.2204 0.9638 17 H(1) Bbb -0.0012 -0.654 -0.233 -0.218 0.0358 0.9730 -0.2281 Bcc 0.0026 1.370 0.489 0.457 0.9880 -0.0688 -0.1382 Baa -0.1091 7.894 2.817 2.633 0.5168 -0.4116 0.7507 18 O(17) Bbb -0.0536 3.876 1.383 1.293 0.8550 0.2041 -0.4768 Bcc 0.1627 -11.769 -4.200 -3.926 0.0431 0.8882 0.4574 Baa -0.0925 6.693 2.388 2.232 0.5293 0.6839 0.5021 19 O(17) Bbb -0.0725 5.249 1.873 1.751 -0.6800 -0.0119 0.7331 Bcc 0.1650 -11.942 -4.261 -3.983 -0.5073 0.7295 -0.4587 Baa -0.0071 -3.788 -1.352 -1.263 0.3178 0.7048 0.6342 20 H(1) Bbb 0.0001 0.067 0.024 0.022 -0.0502 -0.6555 0.7536 Bcc 0.0070 3.721 1.328 1.241 0.9468 -0.2713 -0.1729 --------------------------------------------------------------------------------- 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 -0.001982074 0.000680794 -0.003416787 2 6 0.000310630 0.001485034 0.000439115 3 1 -0.001665889 0.002261080 0.002089242 4 1 0.003293300 0.002461267 -0.000619714 5 6 -0.002082547 -0.001176066 -0.005055244 6 1 0.002436099 -0.000945781 -0.002003443 7 6 -0.001611829 0.005053228 -0.001950837 8 1 -0.001080502 -0.000659805 -0.002807760 9 6 0.000126870 0.001203321 0.000338606 10 1 0.000937746 0.001034985 0.003260361 11 6 -0.000371101 0.000023737 0.000312077 12 1 -0.001713010 -0.000396514 -0.003609776 13 1 -0.001516536 -0.003725112 0.001638045 14 1 -0.002908020 0.002540715 0.001897897 15 8 -0.004217240 0.014356335 0.004858117 16 8 -0.001647239 -0.018916586 0.001247242 17 1 0.011108471 0.004329283 0.001154330 18 8 -0.010266901 -0.001032241 0.012573822 19 8 0.003513601 -0.009306677 -0.016487257 20 1 0.009336171 0.000729004 0.006141965 ------------------------------------------------------------------- Cartesian Forces: Max 0.018916586 RMS 0.005343828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018534800 RMS 0.004073432 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00393 0.00471 0.00478 0.00870 Eigenvalues --- 0.00889 0.00986 0.01038 0.01166 0.04220 Eigenvalues --- 0.04639 0.04762 0.05189 0.05559 0.05707 Eigenvalues --- 0.07116 0.07278 0.07429 0.08484 0.15496 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16532 0.18064 Eigenvalues --- 0.19729 0.19754 0.22087 0.25000 0.25000 Eigenvalues --- 0.28231 0.29593 0.33215 0.33242 0.33374 Eigenvalues --- 0.33503 0.33942 0.34016 0.34144 0.34242 Eigenvalues --- 0.34291 0.34302 0.35101 0.36681 0.36744 Eigenvalues --- 0.38320 0.39623 0.51659 0.52469 RFO step: Lambda=-4.22566642D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04764868 RMS(Int)= 0.00230099 Iteration 2 RMS(Cart)= 0.00203827 RMS(Int)= 0.00001213 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00001210 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07087 -0.00397 0.00000 -0.01150 -0.01150 2.05937 R2 2.06842 -0.00340 0.00000 -0.00979 -0.00979 2.05863 R3 2.06823 -0.00413 0.00000 -0.01191 -0.01191 2.05632 R4 2.88783 -0.00692 0.00000 -0.02307 -0.02307 2.86476 R5 2.06924 -0.00325 0.00000 -0.00937 -0.00937 2.05987 R6 2.91636 -0.00718 0.00000 -0.02506 -0.02506 2.89130 R7 2.72069 -0.00886 0.00000 -0.02213 -0.02213 2.69856 R8 2.08178 -0.00303 0.00000 -0.00893 -0.00893 2.07285 R9 2.81975 -0.00647 0.00000 -0.01923 -0.01923 2.80052 R10 2.73902 -0.01015 0.00000 -0.02619 -0.02619 2.71283 R11 2.05511 -0.00352 0.00000 -0.00991 -0.00991 2.04519 R12 2.81700 -0.00664 0.00000 -0.01966 -0.01966 2.79734 R13 2.07429 -0.00396 0.00000 -0.01154 -0.01154 2.06275 R14 2.08628 -0.00427 0.00000 -0.01269 -0.01269 2.07359 R15 2.07303 -0.00428 0.00000 -0.01243 -0.01243 2.06061 R16 2.76329 -0.01755 0.00000 -0.04729 -0.04729 2.71600 R17 1.84153 -0.01197 0.00000 -0.02263 -0.02263 1.81890 R18 2.76234 -0.01853 0.00000 -0.04987 -0.04987 2.71247 R19 1.84928 -0.01117 0.00000 -0.02144 -0.02144 1.82783 A1 1.88610 0.00060 0.00000 0.00234 0.00232 1.88843 A2 1.89380 0.00051 0.00000 0.00418 0.00418 1.89798 A3 1.91685 -0.00047 0.00000 -0.00297 -0.00298 1.91387 A4 1.89729 0.00071 0.00000 0.00455 0.00455 1.90184 A5 1.94152 -0.00102 0.00000 -0.00676 -0.00677 1.93474 A6 1.92713 -0.00027 0.00000 -0.00094 -0.00095 1.92619 A7 1.91679 0.00079 0.00000 0.00569 0.00568 1.92246 A8 1.96082 -0.00222 0.00000 -0.01479 -0.01480 1.94602 A9 1.83526 0.00069 0.00000 0.00040 0.00034 1.83560 A10 1.90038 0.00045 0.00000 0.00205 0.00206 1.90244 A11 1.88365 -0.00004 0.00000 0.00833 0.00831 1.89196 A12 1.96476 0.00042 0.00000 -0.00070 -0.00075 1.96400 A13 1.87442 0.00057 0.00000 0.00185 0.00183 1.87624 A14 1.99653 -0.00185 0.00000 -0.01089 -0.01089 1.98564 A15 1.96419 0.00012 0.00000 0.00072 0.00073 1.96492 A16 1.93572 0.00023 0.00000 -0.00097 -0.00099 1.93473 A17 1.87908 -0.00012 0.00000 0.00471 0.00471 1.88379 A18 1.81143 0.00113 0.00000 0.00539 0.00539 1.81682 A19 2.04550 0.00050 0.00000 0.00231 0.00230 2.04780 A20 2.12509 -0.00157 0.00000 -0.00662 -0.00663 2.11846 A21 2.08020 0.00106 0.00000 0.00581 0.00581 2.08600 A22 1.95161 -0.00063 0.00000 -0.00397 -0.00398 1.94763 A23 1.94182 -0.00089 0.00000 -0.00561 -0.00562 1.93620 A24 1.94757 -0.00028 0.00000 -0.00133 -0.00134 1.94623 A25 1.85986 0.00068 0.00000 0.00349 0.00347 1.86334 A26 1.89453 0.00056 0.00000 0.00377 0.00377 1.89830 A27 1.86402 0.00067 0.00000 0.00441 0.00441 1.86843 A28 1.89666 -0.00123 0.00000 -0.00484 -0.00484 1.89182 A29 1.74062 -0.00060 0.00000 -0.00363 -0.00363 1.73698 A30 1.91090 -0.00377 0.00000 -0.01481 -0.01481 1.89609 A31 1.72863 -0.00076 0.00000 -0.00462 -0.00462 1.72401 D1 -1.17731 0.00024 0.00000 0.00394 0.00395 -1.17335 D2 0.94054 -0.00013 0.00000 0.00058 0.00057 0.94111 D3 3.08330 -0.00046 0.00000 -0.00869 -0.00868 3.07462 D4 3.01860 0.00044 0.00000 0.00725 0.00726 3.02585 D5 -1.14675 0.00007 0.00000 0.00390 0.00388 -1.14287 D6 0.99602 -0.00026 0.00000 -0.00537 -0.00537 0.99065 D7 0.91046 0.00040 0.00000 0.00664 0.00665 0.91711 D8 3.02830 0.00004 0.00000 0.00329 0.00327 3.03157 D9 -1.11212 -0.00029 0.00000 -0.00599 -0.00598 -1.11810 D10 -1.14173 0.00028 0.00000 0.01482 0.01483 -1.12690 D11 1.01469 -0.00025 0.00000 0.00760 0.00760 1.02229 D12 3.07650 0.00000 0.00000 0.00743 0.00744 3.08393 D13 0.98548 0.00014 0.00000 0.01371 0.01372 0.99919 D14 -3.14129 -0.00039 0.00000 0.00649 0.00649 -3.13480 D15 -1.07948 -0.00015 0.00000 0.00632 0.00632 -1.07316 D16 3.07349 0.00065 0.00000 0.02508 0.02507 3.09856 D17 -1.05328 0.00012 0.00000 0.01786 0.01784 -1.03544 D18 1.00853 0.00036 0.00000 0.01769 0.01768 1.02620 D19 2.75667 0.00103 0.00000 0.00593 0.00595 2.76261 D20 0.71140 -0.00021 0.00000 -0.00475 -0.00475 0.70666 D21 -1.38629 -0.00100 0.00000 -0.01243 -0.01245 -1.39874 D22 0.65025 0.00000 0.00000 -0.00406 -0.00407 0.64618 D23 -2.76442 0.00013 0.00000 0.00307 0.00306 -2.76136 D24 2.77336 -0.00042 0.00000 -0.01029 -0.01028 2.76308 D25 -0.64130 -0.00029 0.00000 -0.00316 -0.00315 -0.64445 D26 -1.49653 0.00015 0.00000 -0.00235 -0.00234 -1.49887 D27 1.37199 0.00028 0.00000 0.00479 0.00479 1.37678 D28 0.99682 0.00119 0.00000 0.03747 0.03747 1.03429 D29 -1.06540 0.00050 0.00000 0.03175 0.03176 -1.03364 D30 -3.11846 -0.00026 0.00000 0.02813 0.02812 -3.09034 D31 0.62281 -0.00006 0.00000 -0.00184 -0.00184 0.62097 D32 -1.45462 0.00009 0.00000 0.00018 0.00017 -1.45445 D33 2.74857 0.00002 0.00000 -0.00075 -0.00075 2.74782 D34 -2.79712 -0.00003 0.00000 0.00485 0.00486 -2.79226 D35 1.40864 0.00013 0.00000 0.00687 0.00686 1.41551 D36 -0.67135 0.00005 0.00000 0.00594 0.00594 -0.66541 D37 -2.07616 0.00070 0.00000 0.07789 0.07789 -1.99828 D38 -1.70944 0.00126 0.00000 0.14003 0.14003 -1.56941 Item Value Threshold Converged? Maximum Force 0.018535 0.000450 NO RMS Force 0.004073 0.000300 NO Maximum Displacement 0.230893 0.001800 NO RMS Displacement 0.047823 0.001200 NO Predicted change in Energy=-2.202427D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.185766 -2.195741 1.751400 2 6 0 -0.381986 -2.167471 0.821633 3 1 0 0.213742 -2.644978 0.044556 4 1 0 -1.303249 -2.730493 0.957175 5 6 0 -0.691704 -0.729027 0.456793 6 1 0 -1.383066 -0.298435 1.181219 7 6 0 0.577760 0.123830 0.411798 8 1 0 0.989045 0.157022 1.428135 9 6 0 1.591895 -0.364988 -0.551957 10 1 0 1.231887 -0.779339 -1.484702 11 6 0 3.020369 -0.000207 -0.419067 12 1 0 3.322521 0.065197 0.627801 13 1 0 3.217626 0.981747 -0.867302 14 1 0 3.665315 -0.718543 -0.926084 15 8 0 -1.349796 -0.797807 -0.808677 16 8 0 -2.114322 0.405906 -0.988272 17 1 0 -3.001654 0.032979 -0.984659 18 8 0 0.320824 1.473212 -0.005354 19 8 0 -0.607807 2.068379 0.913195 20 1 0 -1.431720 1.823261 0.469740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089774 0.000000 3 H 1.765194 1.089382 0.000000 4 H 1.770288 1.088160 1.772413 0.000000 5 C 2.144110 1.515966 2.158852 2.151798 0.000000 6 H 2.527075 2.150525 3.057459 2.443659 1.090038 7 C 2.707139 2.517764 2.816678 3.461617 1.530010 8 H 2.507040 2.766015 3.219719 3.716741 2.133894 9 C 3.261028 3.005312 2.730108 4.031743 2.522881 10 H 3.684144 3.138578 2.618369 4.024510 2.733521 11 C 4.191213 4.220472 3.884187 5.295486 3.883014 12 H 4.026604 4.329635 4.165300 5.414990 4.095612 13 H 5.113336 5.072206 4.796659 6.127622 4.467979 14 H 4.632310 4.640533 4.070215 5.681658 4.571223 15 O 3.296386 2.338920 2.566067 2.618335 1.428017 16 O 4.423208 3.591519 3.974230 3.778836 2.323817 17 H 4.755298 3.868764 4.309235 3.780487 2.827421 18 O 4.070090 3.799002 4.119884 4.608168 2.467519 19 O 4.417586 4.242853 4.862634 4.849201 2.835634 20 H 4.517885 4.141462 4.780531 4.581568 2.657435 6 7 8 9 10 6 H 0.000000 7 C 2.148291 0.000000 8 H 2.428028 1.096904 0.000000 9 C 3.443650 1.481971 2.134640 0.000000 10 H 3.765153 2.200070 3.069261 1.082269 0.000000 11 C 4.694688 2.583033 2.750119 1.480291 2.222901 12 H 4.751952 2.753871 2.468618 2.138212 3.089767 13 H 5.196313 3.056306 3.303903 2.134511 2.725026 14 H 5.486653 3.468792 3.670338 2.136361 2.497463 15 O 2.051869 2.460578 3.374196 2.984423 2.668789 16 O 2.395312 3.047469 3.941046 3.810603 3.584461 17 H 2.724095 3.843248 4.665045 4.631016 4.339674 18 O 2.729456 1.435570 2.057611 2.300734 2.844730 19 O 2.504930 2.332003 2.543302 3.592581 4.152576 20 H 2.238339 2.632381 3.091112 3.869696 4.205731 11 12 13 14 15 11 C 0.000000 12 H 1.091561 0.000000 13 H 1.097296 1.756815 0.000000 14 H 1.090426 1.773785 1.759223 0.000000 15 O 4.459405 4.963747 4.902202 5.017111 0.000000 16 O 5.182081 5.682167 5.364317 5.888332 1.437246 17 H 6.048616 6.526581 6.292327 6.709448 1.857367 18 O 3.103169 3.375436 3.062018 4.103309 2.931522 19 O 4.383792 4.420596 4.357164 5.423048 3.424969 20 H 4.892454 5.071349 4.910422 5.864201 2.917371 16 17 18 19 20 16 O 0.000000 17 H 0.962521 0.000000 18 O 2.834644 3.751289 0.000000 19 O 2.940915 3.670860 1.435380 0.000000 20 H 2.144910 2.790175 1.849233 0.967248 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 -0.172049 2.175188 1.786848 2 6 0 0.402094 2.153531 0.860836 3 1 0 -0.183431 2.646817 0.085864 4 1 0 1.327690 2.705838 1.010243 5 6 0 0.700688 0.717031 0.479439 6 1 0 1.382667 0.270418 1.203056 7 6 0 -0.576504 -0.122892 0.414316 8 1 0 -0.995402 -0.165322 1.427194 9 6 0 -1.578953 0.388163 -0.550130 10 1 0 -1.208292 0.811110 -1.474809 11 6 0 -3.011765 0.035473 -0.432138 12 1 0 -3.322065 -0.040613 0.611620 13 1 0 -3.215152 -0.938626 -0.894548 14 1 0 -3.646152 0.766521 -0.934282 15 8 0 1.368510 0.795903 -0.780332 16 8 0 2.122784 -0.412688 -0.970217 17 1 0 3.013587 -0.048411 -0.955448 18 8 0 -0.329462 -1.469152 -0.018598 19 8 0 0.586800 -2.085131 0.898652 20 1 0 1.416191 -1.842224 0.464283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8333994 1.3222336 0.9763720 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.7248424817 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.7133111834 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.75D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p061.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.007324 0.001963 0.005526 Ang= -1.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.834965543 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0057 = 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 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 -0.000008378 -0.000404761 -0.000066710 2 6 0.000027561 -0.000216443 0.001732917 3 1 -0.000089957 0.000133281 0.000028932 4 1 0.000156617 -0.000343106 0.000054684 5 6 0.000095260 -0.003345074 -0.003209851 6 1 -0.000652744 -0.000674666 0.000500104 7 6 0.001449980 0.003355774 -0.002261412 8 1 0.000045036 -0.000084275 0.000273137 9 6 0.000802593 -0.001335532 -0.000557342 10 1 0.000073309 -0.000200127 0.000107815 11 6 0.000196399 -0.000214545 -0.000056180 12 1 0.000056290 0.000009852 -0.000029702 13 1 0.000130707 0.000099865 0.000052559 14 1 0.000197372 0.000211860 -0.000000836 15 8 -0.001050032 0.005892962 0.001851959 16 8 0.001145470 -0.005519920 0.000720728 17 1 -0.000628041 0.001961234 -0.000396533 18 8 -0.002166083 0.000504901 0.006091872 19 8 0.001820328 -0.003398667 -0.005456343 20 1 -0.001601687 0.003567388 0.000620203 ------------------------------------------------------------------- Cartesian Forces: Max 0.006091872 RMS 0.001940426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008014025 RMS 0.001457170 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.74D-03 DEPred=-2.20D-03 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 5.0454D-01 6.1801D-01 Trust test= 7.89D-01 RLast= 2.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00393 0.00464 0.00652 0.00870 Eigenvalues --- 0.00889 0.00982 0.01116 0.01167 0.04310 Eigenvalues --- 0.04674 0.04923 0.05227 0.05604 0.05734 Eigenvalues --- 0.07147 0.07323 0.07327 0.08403 0.15156 Eigenvalues --- 0.15522 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16175 0.16328 0.17920 Eigenvalues --- 0.19418 0.19738 0.21984 0.23549 0.25021 Eigenvalues --- 0.28530 0.29993 0.31995 0.33271 0.33399 Eigenvalues --- 0.33499 0.33940 0.33998 0.34092 0.34184 Eigenvalues --- 0.34294 0.34313 0.34957 0.35356 0.36718 Eigenvalues --- 0.38859 0.39439 0.51574 0.52259 RFO step: Lambda=-3.11849584D-03 EMin= 2.33585193D-03 Quartic linear search produced a step of -0.15859. Iteration 1 RMS(Cart)= 0.08468049 RMS(Int)= 0.02708464 Iteration 2 RMS(Cart)= 0.03661974 RMS(Int)= 0.00655053 Iteration 3 RMS(Cart)= 0.00976656 RMS(Int)= 0.00025723 Iteration 4 RMS(Cart)= 0.00027818 RMS(Int)= 0.00002281 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00002281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05937 -0.00005 0.00182 -0.01159 -0.00977 2.04961 R2 2.05863 -0.00013 0.00155 -0.01009 -0.00853 2.05010 R3 2.05632 0.00005 0.00189 -0.01174 -0.00985 2.04647 R4 2.86476 0.00123 0.00366 -0.01938 -0.01573 2.84904 R5 2.05987 0.00048 0.00149 -0.00812 -0.00664 2.05324 R6 2.89130 0.00227 0.00397 -0.01798 -0.01401 2.87729 R7 2.69856 -0.00179 0.00351 -0.02602 -0.02251 2.67605 R8 2.07285 0.00027 0.00142 -0.00821 -0.00679 2.06606 R9 2.80052 0.00178 0.00305 -0.01451 -0.01146 2.78906 R10 2.71283 0.00062 0.00415 -0.02473 -0.02057 2.69226 R11 2.04519 -0.00004 0.00157 -0.00999 -0.00841 2.03678 R12 2.79734 0.00058 0.00312 -0.01808 -0.01496 2.78238 R13 2.06275 -0.00001 0.00183 -0.01153 -0.00970 2.05305 R14 2.07359 0.00009 0.00201 -0.01241 -0.01040 2.06319 R15 2.06061 -0.00002 0.00197 -0.01245 -0.01048 2.05013 R16 2.71600 -0.00330 0.00750 -0.05498 -0.04748 2.66852 R17 1.81890 -0.00018 0.00359 -0.02290 -0.01931 1.79959 R18 2.71247 -0.00317 0.00791 -0.05723 -0.04932 2.66315 R19 1.82783 0.00018 0.00340 -0.02112 -0.01772 1.81012 A1 1.88843 -0.00015 -0.00037 0.00119 0.00082 1.88925 A2 1.89798 -0.00040 -0.00066 0.00290 0.00223 1.90021 A3 1.91387 0.00055 0.00047 0.00034 0.00080 1.91467 A4 1.90184 -0.00015 -0.00072 0.00307 0.00235 1.90420 A5 1.93474 -0.00036 0.00107 -0.00912 -0.00804 1.92670 A6 1.92619 0.00049 0.00015 0.00183 0.00198 1.92817 A7 1.92246 -0.00070 -0.00090 -0.00192 -0.00284 1.91963 A8 1.94602 -0.00030 0.00235 -0.01179 -0.00946 1.93656 A9 1.83560 0.00172 -0.00005 0.01389 0.01386 1.84946 A10 1.90244 0.00057 -0.00033 0.00152 0.00116 1.90360 A11 1.89196 -0.00077 -0.00132 -0.00223 -0.00354 1.88842 A12 1.96400 -0.00053 0.00012 0.00088 0.00104 1.96505 A13 1.87624 -0.00072 -0.00029 -0.00641 -0.00679 1.86945 A14 1.98564 -0.00025 0.00173 -0.01047 -0.00883 1.97681 A15 1.96492 0.00154 -0.00012 0.01204 0.01194 1.97686 A16 1.93473 0.00004 0.00016 -0.00647 -0.00641 1.92832 A17 1.88379 -0.00021 -0.00075 0.00393 0.00322 1.88701 A18 1.81682 -0.00036 -0.00085 0.00835 0.00753 1.82434 A19 2.04780 0.00011 -0.00036 0.00285 0.00248 2.05029 A20 2.11846 -0.00014 0.00105 -0.00710 -0.00605 2.11241 A21 2.08600 0.00003 -0.00092 0.00584 0.00492 2.09092 A22 1.94763 -0.00001 0.00063 -0.00407 -0.00344 1.94419 A23 1.93620 0.00009 0.00089 -0.00522 -0.00433 1.93187 A24 1.94623 0.00037 0.00021 0.00083 0.00104 1.94728 A25 1.86334 -0.00012 -0.00055 0.00240 0.00184 1.86517 A26 1.89830 -0.00014 -0.00060 0.00323 0.00263 1.90094 A27 1.86843 -0.00022 -0.00070 0.00331 0.00261 1.87104 A28 1.89182 0.00043 0.00077 -0.00334 -0.00257 1.88925 A29 1.73698 0.00379 0.00058 0.01678 0.01735 1.75434 A30 1.89609 0.00801 0.00235 0.01301 0.01536 1.91145 A31 1.72401 0.00534 0.00073 0.02410 0.02483 1.74884 D1 -1.17335 -0.00019 -0.00063 0.00133 0.00069 -1.17266 D2 0.94111 -0.00015 -0.00009 -0.00592 -0.00599 0.93513 D3 3.07462 0.00012 0.00138 -0.00271 -0.00135 3.07328 D4 3.02585 -0.00013 -0.00115 0.00533 0.00417 3.03002 D5 -1.14287 -0.00009 -0.00062 -0.00191 -0.00251 -1.14538 D6 0.99065 0.00018 0.00085 0.00129 0.00213 0.99278 D7 0.91711 -0.00003 -0.00105 0.00626 0.00520 0.92231 D8 3.03157 0.00001 -0.00052 -0.00098 -0.00148 3.03010 D9 -1.11810 0.00028 0.00095 0.00222 0.00316 -1.11494 D10 -1.12690 0.00058 -0.00235 -0.05008 -0.05246 -1.17936 D11 1.02229 -0.00005 -0.00121 -0.07000 -0.07118 0.95111 D12 3.08393 0.00041 -0.00118 -0.05785 -0.05904 3.02490 D13 0.99919 -0.00011 -0.00218 -0.05912 -0.06133 0.93787 D14 -3.13480 -0.00075 -0.00103 -0.07904 -0.08004 3.06834 D15 -1.07316 -0.00029 -0.00100 -0.06689 -0.06790 -1.14106 D16 3.09856 -0.00104 -0.00398 -0.06032 -0.06432 3.03423 D17 -1.03544 -0.00167 -0.00283 -0.08024 -0.08304 -1.11847 D18 1.02620 -0.00121 -0.00280 -0.06809 -0.07090 0.95531 D19 2.76261 -0.00028 -0.00094 -0.00228 -0.00324 2.75937 D20 0.70666 0.00002 0.00075 -0.00618 -0.00543 0.70122 D21 -1.39874 0.00016 0.00197 -0.00714 -0.00514 -1.40388 D22 0.64618 0.00080 0.00065 0.00190 0.00252 0.64869 D23 -2.76136 0.00081 -0.00048 0.00959 0.00908 -2.75228 D24 2.76308 -0.00029 0.00163 -0.01877 -0.01711 2.74597 D25 -0.64445 -0.00027 0.00050 -0.01107 -0.01055 -0.65500 D26 -1.49887 -0.00071 0.00037 -0.01263 -0.01226 -1.51113 D27 1.37678 -0.00070 -0.00076 -0.00494 -0.00570 1.37109 D28 1.03429 -0.00113 -0.00594 -0.03437 -0.04034 0.99395 D29 -1.03364 -0.00101 -0.00504 -0.03616 -0.04121 -1.07485 D30 -3.09034 -0.00079 -0.00446 -0.03470 -0.03911 -3.12945 D31 0.62097 -0.00002 0.00029 0.00086 0.00116 0.62213 D32 -1.45445 0.00009 -0.00003 0.00397 0.00394 -1.45051 D33 2.74782 0.00005 0.00012 0.00273 0.00285 2.75067 D34 -2.79226 0.00001 -0.00077 0.00822 0.00746 -2.78481 D35 1.41551 0.00011 -0.00109 0.01133 0.01024 1.42574 D36 -0.66541 0.00008 -0.00094 0.01009 0.00915 -0.65627 D37 -1.99828 -0.00024 -0.01235 0.03387 0.02151 -1.97676 D38 -1.56941 -0.00482 -0.02221 -0.42644 -0.44864 -2.01805 Item Value Threshold Converged? Maximum Force 0.008014 0.000450 NO RMS Force 0.001457 0.000300 NO Maximum Displacement 0.653139 0.001800 NO RMS Displacement 0.113741 0.001200 NO Predicted change in Energy=-2.049962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.261893 -2.237549 1.669032 2 6 0 -0.336245 -2.189842 0.765525 3 1 0 0.241589 -2.616858 -0.047309 4 1 0 -1.234555 -2.777485 0.908651 5 6 0 -0.687169 -0.755064 0.463437 6 1 0 -1.358476 -0.368602 1.225364 7 6 0 0.562954 0.112797 0.415338 8 1 0 0.964767 0.154693 1.431269 9 6 0 1.584918 -0.388697 -0.524019 10 1 0 1.240145 -0.826883 -1.446413 11 6 0 3.000889 -0.012902 -0.376748 12 1 0 3.281724 0.071707 0.669338 13 1 0 3.191674 0.959249 -0.835590 14 1 0 3.656179 -0.729906 -0.859933 15 8 0 -1.382887 -0.775576 -0.769813 16 8 0 -2.159169 0.400645 -0.859137 17 1 0 -3.036826 0.032769 -0.823620 18 8 0 0.305951 1.446465 -0.014784 19 8 0 -0.655329 2.036655 0.830017 20 1 0 -1.370584 2.168887 0.206765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084606 0.000000 3 H 1.757872 1.084866 0.000000 4 H 1.763255 1.082946 1.765974 0.000000 5 C 2.133527 1.507644 2.142366 2.141970 0.000000 6 H 2.513046 2.138533 3.038842 2.432773 1.086525 7 C 2.680767 2.496665 2.787174 3.439205 1.522598 8 H 2.504672 2.762732 3.223457 3.702407 2.119729 9 C 3.158816 2.932220 2.645087 3.963368 2.504331 10 H 3.557099 3.038969 2.481657 3.933869 2.714264 11 C 4.078770 4.144914 3.808261 5.218636 3.854670 12 H 3.930830 4.267734 4.121212 5.345273 4.059317 13 H 5.007620 4.992650 4.702439 6.049551 4.435286 14 H 4.493309 4.551151 3.985019 5.589254 4.540552 15 O 3.284910 2.335139 2.559542 2.616656 1.416104 16 O 4.383292 3.559944 3.940562 3.752399 2.291648 17 H 4.716907 3.841682 4.286163 3.761180 2.792506 18 O 4.050819 3.774126 4.063963 4.589951 2.462055 19 O 4.451298 4.239015 4.819683 4.849498 2.815864 20 H 4.921370 4.514486 5.056383 4.997774 3.013706 6 7 8 9 10 6 H 0.000000 7 C 2.140041 0.000000 8 H 2.390333 1.093310 0.000000 9 C 3.424077 1.475906 2.122030 0.000000 10 H 3.755162 2.192648 3.052930 1.077816 0.000000 11 C 4.658040 2.566462 2.728151 1.472373 2.215167 12 H 4.694091 2.730919 2.440434 2.124905 3.074396 13 H 5.168615 3.031744 3.277969 2.120307 2.715112 14 H 5.442956 3.450291 3.643600 2.125885 2.488088 15 O 2.036407 2.445421 3.349872 3.002991 2.709376 16 O 2.361778 3.019452 3.881421 3.841035 3.661564 17 H 2.678861 3.807865 4.594795 4.650582 4.406740 18 O 2.757308 1.424684 2.047873 2.294100 2.844361 19 O 2.536922 2.314605 2.554994 3.568536 4.120049 20 H 2.734326 2.830119 3.318170 3.976213 4.303898 11 12 13 14 15 11 C 0.000000 12 H 1.086427 0.000000 13 H 1.091793 1.749471 0.000000 14 H 1.084881 1.766768 1.752027 0.000000 15 O 4.466952 4.954558 4.892909 5.040079 0.000000 16 O 5.199030 5.661073 5.379973 5.924223 1.412121 17 H 6.054402 6.492651 6.297041 6.736417 1.841692 18 O 3.086010 3.348613 3.039490 4.083491 2.891316 19 O 4.361753 4.403093 4.328335 5.394338 3.316238 20 H 4.920413 5.124072 4.833625 5.899932 3.102211 16 17 18 19 20 16 O 0.000000 17 H 0.952301 0.000000 18 O 2.807755 3.718455 0.000000 19 O 2.791291 3.524429 1.409280 0.000000 20 H 2.210134 2.898457 1.838953 0.957872 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 -0.350469 2.220222 1.663471 2 6 0 0.254931 2.190313 0.764046 3 1 0 -0.330576 2.597994 -0.053214 4 1 0 1.133329 2.806097 0.912364 5 6 0 0.652837 0.766939 0.466274 6 1 0 1.330835 0.402675 1.233195 7 6 0 -0.569014 -0.139885 0.411015 8 1 0 -0.976127 -0.193225 1.424297 9 6 0 -1.599914 0.328115 -0.535832 10 1 0 -1.262907 0.775863 -1.456503 11 6 0 -3.004320 -0.091878 -0.397507 12 1 0 -3.289377 -0.184069 0.646795 13 1 0 -3.161343 -1.070082 -0.856281 14 1 0 -3.678580 0.603591 -0.886040 15 8 0 1.355836 0.807902 -0.762329 16 8 0 2.169317 -0.343412 -0.844855 17 1 0 3.034709 0.051939 -0.803982 18 8 0 -0.267301 -1.465302 -0.015554 19 8 0 0.706372 -2.023973 0.836456 20 1 0 1.429604 -2.134355 0.218177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9024293 1.3481976 0.9732443 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 513.7071678186 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 = 513.6956672297 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.57D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p061.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999730 0.006297 0.003107 -0.022132 Ang= 2.66 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -497.832398933 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0052 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 0.001886620 -0.000778756 0.002789836 2 6 0.000052603 -0.001403630 0.000183611 3 1 0.001379375 -0.002325599 -0.001669481 4 1 -0.002727861 -0.002447291 0.000626535 5 6 -0.001563624 -0.001109539 0.002872927 6 1 -0.001781143 0.001741744 0.001644771 7 6 -0.000882707 0.001296334 0.000120270 8 1 0.001510284 0.000158171 0.003181159 9 6 0.000897407 -0.000886113 -0.000577361 10 1 -0.000811623 -0.001190421 -0.002739383 11 6 0.000692121 -0.000476930 -0.000637389 12 1 0.001367328 0.000369653 0.003173161 13 1 0.001453837 0.003414305 -0.001351308 14 1 0.002813739 -0.001989087 -0.001563423 15 8 0.003448829 -0.005241423 -0.002618430 16 8 0.000509452 0.008342048 -0.005845091 17 1 -0.009774505 -0.002231300 0.000196136 18 8 0.007239942 -0.000954667 -0.007557896 19 8 0.000017433 0.008663419 0.011782592 20 1 -0.005727506 -0.002950917 -0.002011235 ------------------------------------------------------------------- Cartesian Forces: Max 0.011782592 RMS 0.003532969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015879480 RMS 0.003825421 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.57D-03 DEPred=-2.05D-03 R=-1.25D+00 Trust test=-1.25D+00 RLast= 5.10D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74917. Iteration 1 RMS(Cart)= 0.06423024 RMS(Int)= 0.01579737 Iteration 2 RMS(Cart)= 0.02703692 RMS(Int)= 0.00203917 Iteration 3 RMS(Cart)= 0.00192497 RMS(Int)= 0.00000511 Iteration 4 RMS(Cart)= 0.00000482 RMS(Int)= 0.00000431 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04961 0.00340 0.00732 0.00000 0.00732 2.05693 R2 2.05010 0.00290 0.00639 0.00000 0.00639 2.05649 R3 2.04647 0.00367 0.00738 0.00000 0.00738 2.05385 R4 2.84904 0.00714 0.01178 0.00000 0.01178 2.86082 R5 2.05324 0.00287 0.00497 0.00000 0.00497 2.05821 R6 2.87729 0.01009 0.01049 0.00000 0.01049 2.88779 R7 2.67605 0.01004 0.01687 0.00000 0.01687 2.69291 R8 2.06606 0.00352 0.00509 0.00000 0.00509 2.07114 R9 2.78906 0.00705 0.00859 0.00000 0.00859 2.79764 R10 2.69226 0.00351 0.01541 0.00000 0.01541 2.70767 R11 2.03678 0.00309 0.00630 0.00000 0.00630 2.04308 R12 2.78238 0.00638 0.01121 0.00000 0.01121 2.79359 R13 2.05305 0.00344 0.00727 0.00000 0.00727 2.06032 R14 2.06319 0.00386 0.00779 0.00000 0.00779 2.07098 R15 2.05013 0.00371 0.00785 0.00000 0.00785 2.05798 R16 2.66852 0.01054 0.03557 0.00000 0.03557 2.70409 R17 1.79959 0.00988 0.01447 0.00000 0.01447 1.81406 R18 2.66315 0.01214 0.03695 0.00000 0.03695 2.70010 R19 1.81012 0.00518 0.01327 0.00000 0.01327 1.82339 A1 1.88925 -0.00089 -0.00061 0.00000 -0.00061 1.88863 A2 1.90021 -0.00062 -0.00167 0.00000 -0.00167 1.89854 A3 1.91467 0.00052 -0.00060 0.00000 -0.00060 1.91407 A4 1.90420 -0.00102 -0.00176 0.00000 -0.00176 1.90243 A5 1.92670 0.00162 0.00603 0.00000 0.00603 1.93273 A6 1.92817 0.00032 -0.00148 0.00000 -0.00148 1.92668 A7 1.91963 -0.00034 0.00213 0.00000 0.00213 1.92175 A8 1.93656 0.00101 0.00709 0.00000 0.00709 1.94365 A9 1.84946 -0.00268 -0.01038 0.00000 -0.01038 1.83907 A10 1.90360 -0.00070 -0.00087 0.00000 -0.00086 1.90274 A11 1.88842 0.00110 0.00265 0.00000 0.00265 1.89107 A12 1.96505 0.00157 -0.00078 0.00000 -0.00079 1.96426 A13 1.86945 0.00093 0.00509 0.00000 0.00510 1.87456 A14 1.97681 0.00005 0.00662 0.00000 0.00663 1.98344 A15 1.97686 0.00037 -0.00895 0.00000 -0.00895 1.96791 A16 1.92832 -0.00057 0.00480 0.00000 0.00482 1.93314 A17 1.88701 -0.00143 -0.00241 0.00000 -0.00242 1.88459 A18 1.82434 0.00051 -0.00564 0.00000 -0.00564 1.81870 A19 2.05029 -0.00061 -0.00186 0.00000 -0.00186 2.04843 A20 2.11241 0.00159 0.00453 0.00000 0.00453 2.11695 A21 2.09092 -0.00096 -0.00369 0.00000 -0.00369 2.08724 A22 1.94419 0.00035 0.00258 0.00000 0.00258 1.94677 A23 1.93187 0.00091 0.00324 0.00000 0.00325 1.93511 A24 1.94728 0.00074 -0.00078 0.00000 -0.00078 1.94650 A25 1.86517 -0.00069 -0.00138 0.00000 -0.00138 1.86380 A26 1.90094 -0.00061 -0.00197 0.00000 -0.00197 1.89896 A27 1.87104 -0.00081 -0.00196 0.00000 -0.00196 1.86908 A28 1.88925 0.01588 0.00192 0.00000 0.00192 1.89117 A29 1.75434 0.00311 -0.01300 0.00000 -0.01300 1.74134 A30 1.91145 -0.00346 -0.01151 0.00000 -0.01151 1.89994 A31 1.74884 0.00101 -0.01860 0.00000 -0.01860 1.73024 D1 -1.17266 0.00012 -0.00052 0.00000 -0.00052 -1.17318 D2 0.93513 -0.00032 0.00448 0.00000 0.00448 0.93961 D3 3.07328 0.00047 0.00101 0.00000 0.00101 3.07429 D4 3.03002 -0.00011 -0.00312 0.00000 -0.00312 3.02690 D5 -1.14538 -0.00056 0.00188 0.00000 0.00188 -1.14350 D6 0.99278 0.00024 -0.00160 0.00000 -0.00159 0.99118 D7 0.92231 -0.00011 -0.00390 0.00000 -0.00390 0.91841 D8 3.03010 -0.00055 0.00111 0.00000 0.00110 3.03120 D9 -1.11494 0.00024 -0.00237 0.00000 -0.00237 -1.11730 D10 -1.17936 0.00077 0.03931 0.00000 0.03931 -1.14005 D11 0.95111 0.00073 0.05333 0.00000 0.05332 1.00443 D12 3.02490 0.00171 0.04423 0.00000 0.04423 3.06913 D13 0.93787 0.00053 0.04594 0.00000 0.04595 0.98382 D14 3.06834 0.00049 0.05996 0.00000 0.05996 3.12830 D15 -1.14106 0.00147 0.05087 0.00000 0.05087 -1.09019 D16 3.03423 0.00244 0.04819 0.00000 0.04819 3.08243 D17 -1.11847 0.00241 0.06221 0.00000 0.06220 -1.05627 D18 0.95531 0.00338 0.05311 0.00000 0.05311 1.00842 D19 2.75937 -0.00111 0.00243 0.00000 0.00243 2.76180 D20 0.70122 0.00014 0.00407 0.00000 0.00407 0.70529 D21 -1.40388 -0.00071 0.00385 0.00000 0.00385 -1.40003 D22 0.64869 0.00005 -0.00189 0.00000 -0.00188 0.64681 D23 -2.75228 -0.00004 -0.00680 0.00000 -0.00680 -2.75908 D24 2.74597 0.00087 0.01282 0.00000 0.01281 2.75879 D25 -0.65500 0.00078 0.00790 0.00000 0.00790 -0.64710 D26 -1.51113 -0.00079 0.00918 0.00000 0.00918 -1.50194 D27 1.37109 -0.00088 0.00427 0.00000 0.00427 1.37535 D28 0.99395 0.00387 0.03022 0.00000 0.03023 1.02418 D29 -1.07485 0.00345 0.03087 0.00000 0.03087 -1.04397 D30 -3.12945 0.00450 0.02930 0.00000 0.02929 -3.10016 D31 0.62213 0.00008 -0.00087 0.00000 -0.00087 0.62126 D32 -1.45051 0.00012 -0.00295 0.00000 -0.00295 -1.45346 D33 2.75067 0.00006 -0.00213 0.00000 -0.00213 2.74853 D34 -2.78481 0.00004 -0.00559 0.00000 -0.00559 -2.79039 D35 1.42574 0.00009 -0.00767 0.00000 -0.00767 1.41807 D36 -0.65627 0.00003 -0.00685 0.00000 -0.00685 -0.66312 D37 -1.97676 -0.00009 -0.01612 0.00000 -0.01612 -1.99288 D38 -2.01805 0.00765 0.33611 0.00000 0.33611 -1.68194 Item Value Threshold Converged? Maximum Force 0.015879 0.000450 NO RMS Force 0.003825 0.000300 NO Maximum Displacement 0.490829 0.001800 NO RMS Displacement 0.084626 0.001200 NO Predicted change in Energy=-3.727788D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.205903 -2.206635 1.731678 2 6 0 -0.369855 -2.173135 0.808550 3 1 0 0.221196 -2.638236 0.022022 4 1 0 -1.285557 -2.742091 0.946490 5 6 0 -0.689807 -0.735214 0.459490 6 1 0 -1.375956 -0.315402 1.193806 7 6 0 0.575059 0.121067 0.413212 8 1 0 0.984398 0.156374 1.429290 9 6 0 1.590630 -0.371319 -0.544860 10 1 0 1.233930 -0.791626 -1.474911 11 6 0 3.016162 -0.004210 -0.408931 12 1 0 3.313431 0.065988 0.637682 13 1 0 3.211880 0.975233 -0.859949 14 1 0 3.663316 -0.722472 -0.910217 15 8 0 -1.357822 -0.791428 -0.798008 16 8 0 -2.125408 0.406043 -0.954454 17 1 0 -3.010617 0.034852 -0.942598 18 8 0 0.318318 1.466575 -0.007170 19 8 0 -0.618396 2.060989 0.893276 20 1 0 -1.429362 1.909151 0.392972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088478 0.000000 3 H 1.763359 1.088249 0.000000 4 H 1.768526 1.086852 1.770799 0.000000 5 C 2.141457 1.513879 2.154715 2.149335 0.000000 6 H 2.523558 2.147518 3.052790 2.440933 1.089157 7 C 2.700524 2.512473 2.809271 3.456002 1.528151 8 H 2.506253 2.765128 3.220672 3.713070 2.130353 9 C 3.235503 2.986932 2.708435 4.014615 2.518240 10 H 3.652575 3.113662 2.583874 4.001913 2.728709 11 C 4.162985 4.201382 3.864667 5.276167 3.875916 12 H 4.002296 4.313869 4.153767 5.397347 4.086513 13 H 5.086917 5.052221 4.772759 6.108082 4.459788 14 H 4.597397 4.617906 4.048137 5.658407 4.563545 15 O 3.293533 2.337996 2.564458 2.617934 1.425029 16 O 4.413208 3.583617 3.965815 3.772225 2.315741 17 H 4.745736 3.862040 4.303545 3.775698 2.818689 18 O 4.065551 3.792951 4.106064 4.603776 2.466164 19 O 4.426625 4.242259 4.852496 4.849486 2.830552 20 H 4.626654 4.237962 4.851873 4.686269 2.746640 6 7 8 9 10 6 H 0.000000 7 C 2.146227 0.000000 8 H 2.418532 1.096002 0.000000 9 C 3.439000 1.480450 2.131489 0.000000 10 H 3.763023 2.198210 3.065185 1.081152 0.000000 11 C 4.685756 2.578875 2.744615 1.478305 2.220966 12 H 4.737624 2.748109 2.461546 2.134874 3.085916 13 H 5.189594 3.050142 3.297397 2.130947 2.722546 14 H 5.476028 3.464153 3.663641 2.133734 2.495111 15 O 2.047988 2.456772 3.368261 2.988971 2.678689 16 O 2.386877 3.040434 3.926253 3.818508 3.604225 17 H 2.712750 3.834413 4.647662 4.636232 4.356903 18 O 2.736485 1.432839 2.055166 2.299075 2.844659 19 O 2.512260 2.327680 2.546335 3.586664 4.144495 20 H 2.364915 2.686142 3.157914 3.898772 4.228039 11 12 13 14 15 11 C 0.000000 12 H 1.090273 0.000000 13 H 1.095916 1.754975 0.000000 14 H 1.089035 1.772027 1.757420 0.000000 15 O 4.461259 4.961550 4.899705 5.022865 0.000000 16 O 5.186679 5.677280 5.368385 5.897867 1.430944 17 H 6.050486 6.518576 6.293696 6.716842 1.853477 18 O 3.098868 3.368706 3.056363 4.098346 2.921207 19 O 4.378447 4.416404 4.350136 5.416023 3.397570 20 H 4.905780 5.094234 4.897259 5.878700 2.952403 16 17 18 19 20 16 O 0.000000 17 H 0.959957 0.000000 18 O 2.827343 3.742548 0.000000 19 O 2.902419 3.632958 1.428833 0.000000 20 H 2.135268 2.792330 1.846719 0.964896 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 -0.219392 2.189039 1.755362 2 6 0 0.362733 2.164901 0.835943 3 1 0 -0.223835 2.635897 0.049568 4 1 0 1.276349 2.734343 0.985242 5 6 0 0.687894 0.730775 0.476246 6 1 0 1.369826 0.305714 1.211470 7 6 0 -0.574939 -0.127466 0.413640 8 1 0 -0.991151 -0.172648 1.426530 9 6 0 -1.584897 0.371541 -0.546937 10 1 0 -1.222668 0.800836 -1.470725 11 6 0 -3.010601 0.000514 -0.424078 12 1 0 -3.314886 -0.079617 0.619802 13 1 0 -3.201302 -0.975223 -0.885165 14 1 0 -3.655721 0.722001 -0.923350 15 8 0 1.364386 0.799517 -0.776087 16 8 0 2.135379 -0.395041 -0.937961 17 1 0 3.019754 -0.022285 -0.916715 18 8 0 -0.312682 -1.468666 -0.016982 19 8 0 0.619016 -2.069331 0.884520 20 1 0 1.433087 -1.911475 0.391168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8506498 1.3288953 0.9754865 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.7288637546 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.7173117276 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.70D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p061.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.001801 0.000822 -0.006051 Ang= 0.73 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 -0.004515 -0.002273 0.016074 Ang= -1.93 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.835381467 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0056 = 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 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 0.000435601 -0.000468105 0.000648786 2 6 0.000049270 -0.000523873 0.001254102 3 1 0.000284769 -0.000529453 -0.000362958 4 1 -0.000572294 -0.000857327 0.000198559 5 6 -0.000305649 -0.002667096 -0.001390230 6 1 -0.000847299 0.000121885 0.000675375 7 6 0.000797408 0.002683653 -0.001663768 8 1 0.000389816 -0.000036346 0.000969660 9 6 0.000838005 -0.001246864 -0.000531776 10 1 -0.000150658 -0.000444612 -0.000612804 11 6 0.000305346 -0.000280487 -0.000216753 12 1 0.000391118 0.000087059 0.000761593 13 1 0.000463364 0.000924480 -0.000288240 14 1 0.000843336 -0.000333247 -0.000402125 15 8 -0.000014154 0.003307495 0.000836154 16 8 0.001102983 -0.002041409 -0.001085124 17 1 -0.002846861 0.000999038 -0.000264110 18 8 -0.000232010 0.000289017 0.003071005 19 8 0.001701085 0.000222189 -0.001974983 20 1 -0.002633176 0.000794002 0.000377635 ------------------------------------------------------------------- Cartesian Forces: Max 0.003307495 RMS 0.001183395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004163451 RMS 0.001175805 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00393 0.00475 0.00869 0.00888 Eigenvalues --- 0.00947 0.00981 0.01167 0.03014 0.04311 Eigenvalues --- 0.04735 0.05065 0.05199 0.05613 0.05739 Eigenvalues --- 0.07150 0.07297 0.07335 0.08381 0.14433 Eigenvalues --- 0.15518 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16043 0.16101 0.16361 0.18254 Eigenvalues --- 0.19712 0.19787 0.22068 0.23720 0.28291 Eigenvalues --- 0.29077 0.29875 0.32126 0.33268 0.33396 Eigenvalues --- 0.33500 0.33951 0.34024 0.34138 0.34191 Eigenvalues --- 0.34294 0.34306 0.35033 0.35965 0.36811 Eigenvalues --- 0.38660 0.40195 0.51953 0.52928 RFO step: Lambda=-4.99999456D-04 EMin= 2.44655730D-03 Quartic linear search produced a step of 0.02291. Iteration 1 RMS(Cart)= 0.02135738 RMS(Int)= 0.00020401 Iteration 2 RMS(Cart)= 0.00024785 RMS(Int)= 0.00001086 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05693 0.00079 -0.00006 0.00123 0.00117 2.05810 R2 2.05649 0.00064 -0.00005 0.00093 0.00088 2.05738 R3 2.05385 0.00096 -0.00006 0.00165 0.00159 2.05544 R4 2.86082 0.00270 -0.00009 0.00692 0.00683 2.86765 R5 2.05821 0.00104 -0.00004 0.00214 0.00210 2.06031 R6 2.88779 0.00375 -0.00008 0.01111 0.01103 2.89881 R7 2.69291 0.00119 -0.00013 0.00090 0.00077 2.69368 R8 2.07114 0.00104 -0.00004 0.00228 0.00224 2.07338 R9 2.79764 0.00311 -0.00007 0.00753 0.00746 2.80511 R10 2.70767 0.00100 -0.00012 0.00014 0.00002 2.70769 R11 2.04308 0.00075 -0.00005 0.00118 0.00113 2.04421 R12 2.79359 0.00202 -0.00009 0.00417 0.00408 2.79767 R13 2.06032 0.00084 -0.00006 0.00138 0.00132 2.06164 R14 2.07098 0.00103 -0.00006 0.00188 0.00182 2.07280 R15 2.05798 0.00091 -0.00006 0.00147 0.00141 2.05939 R16 2.70409 0.00021 -0.00027 -0.00402 -0.00430 2.69980 R17 1.81406 0.00224 -0.00011 0.00211 0.00200 1.81606 R18 2.70010 0.00003 -0.00028 -0.00456 -0.00485 2.69526 R19 1.82339 0.00189 -0.00010 0.00147 0.00137 1.82476 A1 1.88863 -0.00034 0.00000 -0.00180 -0.00180 1.88684 A2 1.89854 -0.00045 0.00001 -0.00202 -0.00201 1.89653 A3 1.91407 0.00051 0.00000 0.00316 0.00316 1.91723 A4 1.90243 -0.00039 0.00001 -0.00245 -0.00244 1.89999 A5 1.93273 0.00018 -0.00005 0.00026 0.00021 1.93294 A6 1.92668 0.00046 0.00001 0.00269 0.00270 1.92938 A7 1.92175 -0.00057 -0.00002 -0.00651 -0.00651 1.91524 A8 1.94365 0.00034 -0.00005 0.00315 0.00306 1.94671 A9 1.83907 0.00078 0.00008 0.00882 0.00888 1.84795 A10 1.90274 0.00008 0.00001 -0.00250 -0.00249 1.90025 A11 1.89107 -0.00028 -0.00002 -0.00498 -0.00498 1.88609 A12 1.96426 -0.00038 0.00001 0.00186 0.00182 1.96608 A13 1.87456 -0.00021 -0.00004 -0.00447 -0.00451 1.87005 A14 1.98344 0.00028 -0.00005 0.00247 0.00238 1.98582 A15 1.96791 0.00011 0.00007 0.00457 0.00460 1.97251 A16 1.93314 -0.00030 -0.00004 -0.00523 -0.00527 1.92787 A17 1.88459 -0.00019 0.00002 -0.00373 -0.00369 1.88089 A18 1.81870 0.00029 0.00004 0.00618 0.00620 1.82489 A19 2.04843 -0.00006 0.00001 0.00009 0.00010 2.04853 A20 2.11695 0.00030 -0.00003 0.00073 0.00070 2.11765 A21 2.08724 -0.00023 0.00003 -0.00065 -0.00062 2.08662 A22 1.94677 0.00007 -0.00002 -0.00003 -0.00005 1.94672 A23 1.93511 0.00030 -0.00002 0.00119 0.00116 1.93627 A24 1.94650 0.00046 0.00001 0.00299 0.00299 1.94949 A25 1.86380 -0.00026 0.00001 -0.00173 -0.00172 1.86208 A26 1.89896 -0.00026 0.00002 -0.00103 -0.00102 1.89795 A27 1.86908 -0.00037 0.00001 -0.00168 -0.00167 1.86742 A28 1.89117 0.00415 -0.00001 0.01643 0.01641 1.90759 A29 1.74134 0.00371 0.00010 0.02272 0.02282 1.76416 A30 1.89994 0.00416 0.00009 0.01548 0.01557 1.91551 A31 1.73024 0.00368 0.00014 0.02285 0.02299 1.75323 D1 -1.17318 -0.00007 0.00000 -0.00351 -0.00351 -1.17669 D2 0.93961 -0.00013 -0.00003 -0.00898 -0.00902 0.93058 D3 3.07429 0.00011 -0.00001 0.00071 0.00071 3.07500 D4 3.02690 -0.00008 0.00002 -0.00345 -0.00343 3.02347 D5 -1.14350 -0.00014 -0.00001 -0.00892 -0.00894 -1.15244 D6 0.99118 0.00009 0.00001 0.00077 0.00079 0.99198 D7 0.91841 -0.00001 0.00003 -0.00232 -0.00229 0.91612 D8 3.03120 -0.00007 -0.00001 -0.00779 -0.00781 3.02339 D9 -1.11730 0.00016 0.00002 0.00189 0.00193 -1.11537 D10 -1.14005 0.00046 -0.00030 0.02346 0.02316 -1.11690 D11 1.00443 0.00012 -0.00041 0.01517 0.01476 1.01920 D12 3.06913 0.00077 -0.00034 0.02829 0.02795 3.09708 D13 0.98382 0.00002 -0.00035 0.01566 0.01530 0.99912 D14 3.12830 -0.00032 -0.00046 0.00737 0.00691 3.13521 D15 -1.09019 0.00033 -0.00039 0.02049 0.02010 -1.07009 D16 3.08243 -0.00052 -0.00037 0.00889 0.00851 3.09094 D17 -1.05627 -0.00086 -0.00048 0.00060 0.00012 -1.05615 D18 1.00842 -0.00021 -0.00041 0.01371 0.01331 1.02173 D19 2.76180 -0.00037 -0.00002 -0.00750 -0.00753 2.75427 D20 0.70529 0.00002 -0.00003 -0.00211 -0.00214 0.70315 D21 -1.40003 0.00035 -0.00003 0.00322 0.00320 -1.39683 D22 0.64681 0.00022 0.00001 0.00107 0.00110 0.64791 D23 -2.75908 0.00021 0.00005 0.00172 0.00178 -2.75730 D24 2.75879 -0.00007 -0.00010 -0.00687 -0.00696 2.75183 D25 -0.64710 -0.00008 -0.00006 -0.00622 -0.00628 -0.65338 D26 -1.50194 -0.00028 -0.00007 -0.01029 -0.01037 -1.51231 D27 1.37535 -0.00029 -0.00003 -0.00964 -0.00968 1.36567 D28 1.02418 -0.00029 -0.00023 0.00799 0.00774 1.03192 D29 -1.04397 0.00003 -0.00024 0.01324 0.01300 -1.03098 D30 -3.10016 0.00032 -0.00022 0.01785 0.01764 -3.08252 D31 0.62126 0.00001 0.00001 0.00538 0.00539 0.62665 D32 -1.45346 0.00010 0.00002 0.00680 0.00682 -1.44664 D33 2.74853 0.00005 0.00002 0.00616 0.00617 2.75471 D34 -2.79039 0.00002 0.00004 0.00616 0.00620 -2.78419 D35 1.41807 0.00011 0.00006 0.00757 0.00763 1.42571 D36 -0.66312 0.00007 0.00005 0.00693 0.00699 -0.65613 D37 -1.99288 -0.00011 0.00012 -0.00644 -0.00631 -1.99920 D38 -1.68194 -0.00039 -0.00258 -0.01478 -0.01736 -1.69930 Item Value Threshold Converged? Maximum Force 0.004163 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.096332 0.001800 NO RMS Displacement 0.021383 0.001200 NO Predicted change in Energy=-2.519995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.200485 -2.208265 1.745066 2 6 0 -0.375723 -2.181432 0.821269 3 1 0 0.214374 -2.658263 0.040424 4 1 0 -1.291997 -2.749401 0.965939 5 6 0 -0.692777 -0.743766 0.453322 6 1 0 -1.381303 -0.319828 1.184687 7 6 0 0.575096 0.118492 0.407292 8 1 0 0.986395 0.143440 1.424166 9 6 0 1.596067 -0.369244 -0.553527 10 1 0 1.241710 -0.788181 -1.485788 11 6 0 3.022730 0.001160 -0.414928 12 1 0 3.320443 0.063323 0.632796 13 1 0 3.216648 0.986332 -0.856485 14 1 0 3.674624 -0.709378 -0.922663 15 8 0 -1.363203 -0.801542 -0.803283 16 8 0 -2.136855 0.386350 -0.980690 17 1 0 -3.028628 0.028188 -0.977119 18 8 0 0.319252 1.469950 0.005848 19 8 0 -0.599381 2.076440 0.912780 20 1 0 -1.426510 1.960128 0.428264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089099 0.000000 3 H 1.763093 1.088716 0.000000 4 H 1.768437 1.087693 1.770322 0.000000 5 C 2.147388 1.517495 2.158405 2.155090 0.000000 6 H 2.526316 2.146819 3.053491 2.441034 1.090269 7 C 2.709939 2.522911 2.824019 3.467410 1.533985 8 H 2.500229 2.761137 3.218742 3.710737 2.132907 9 C 3.257787 3.010324 2.738880 4.039163 2.528403 10 H 3.679566 3.143207 2.623347 4.034479 2.739409 11 C 4.184758 4.223905 3.894450 5.299929 3.887643 12 H 4.016391 4.328520 4.172002 5.412670 4.097504 13 H 5.105953 5.074910 4.806367 6.132276 4.471290 14 H 4.629588 4.649038 4.086444 5.691734 4.579161 15 O 3.304250 2.349123 2.578372 2.632370 1.425435 16 O 4.430003 3.597519 3.980028 3.786302 2.327856 17 H 4.779036 3.892881 4.332376 3.808721 2.845746 18 O 4.070412 3.805324 4.129691 4.617448 2.474869 19 O 4.437474 4.264723 4.882685 4.875580 2.858913 20 H 4.664394 4.290818 4.916549 4.742029 2.801791 6 7 8 9 10 6 H 0.000000 7 C 2.150341 0.000000 8 H 2.424451 1.097188 0.000000 9 C 3.447980 1.484400 2.132092 0.000000 10 H 3.772398 2.202313 3.066095 1.081752 0.000000 11 C 4.696521 2.584709 2.747575 1.480464 2.223023 12 H 4.749506 2.755145 2.465860 2.137276 3.087813 13 H 5.197460 3.054190 3.299373 2.134397 2.728607 14 H 5.491364 3.472927 3.668989 2.138305 2.498478 15 O 2.045581 2.463525 3.372704 3.001089 2.692872 16 O 2.399667 3.058255 3.949307 3.832506 3.612388 17 H 2.740109 3.861552 4.679729 4.661029 4.377327 18 O 2.735847 1.432848 2.053372 2.307768 2.859207 19 O 2.535239 2.338477 2.551997 3.598808 4.165188 20 H 2.402585 2.720017 3.180296 3.940287 4.282078 11 12 13 14 15 11 C 0.000000 12 H 1.090973 0.000000 13 H 1.096877 1.755186 0.000000 14 H 1.089782 1.772558 1.757712 0.000000 15 O 4.475662 4.974620 4.916742 5.040084 0.000000 16 O 5.204783 5.699981 5.388450 5.914159 1.428670 17 H 6.077477 6.550096 6.319499 6.743928 1.868774 18 O 3.105348 3.373249 3.061439 4.107326 2.940243 19 O 4.380557 4.415433 4.345194 5.421877 3.436725 20 H 4.933990 5.115981 4.915056 5.913783 3.024489 16 17 18 19 20 16 O 0.000000 17 H 0.961016 0.000000 18 O 2.860054 3.775342 0.000000 19 O 2.967400 3.697066 1.426268 0.000000 20 H 2.228568 2.876504 1.861826 0.965623 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 -0.184685 2.181052 1.782270 2 6 0 0.399958 2.160181 0.863634 3 1 0 -0.176218 2.656438 0.084497 4 1 0 1.322278 2.713566 1.025394 5 6 0 0.701370 0.723998 0.477213 6 1 0 1.377140 0.280034 1.208593 7 6 0 -0.577365 -0.120352 0.406368 8 1 0 -0.998703 -0.154851 1.418843 9 6 0 -1.582483 0.395271 -0.556602 10 1 0 -1.213648 0.823189 -1.479117 11 6 0 -3.015213 0.042072 -0.436980 12 1 0 -3.323773 -0.031618 0.606851 13 1 0 -3.217976 -0.933743 -0.895033 14 1 0 -3.652690 0.768768 -0.940133 15 8 0 1.384539 0.791389 -0.772028 16 8 0 2.143982 -0.404037 -0.959909 17 1 0 3.040368 -0.057994 -0.942594 18 8 0 -0.335686 -1.469025 -0.012830 19 8 0 0.566045 -2.101203 0.893522 20 1 0 1.399263 -1.988850 0.418598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8237691 1.3160975 0.9679790 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 508.7163043217 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 = 508.7047870504 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p061.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.002817 0.001202 0.007453 Ang= -0.92 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -497.835507109 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0057 = 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 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 0.000145006 0.000163837 0.000253446 2 6 -0.000061582 0.000337488 -0.000481440 3 1 0.000244610 -0.000307360 -0.000326143 4 1 -0.000330911 -0.000182744 -0.000016829 5 6 -0.000691088 0.000796247 -0.000178237 6 1 -0.000159765 0.000481639 0.000544015 7 6 -0.000144442 0.000527881 0.000507957 8 1 0.000124498 -0.000183288 0.000461656 9 6 -0.000355922 0.000011949 -0.000041158 10 1 -0.000123819 -0.000357086 -0.000205733 11 6 -0.000125958 0.000003184 -0.000034429 12 1 0.000177262 0.000011595 0.000404196 13 1 0.000088201 0.000402010 -0.000069186 14 1 0.000177304 -0.000218600 -0.000201467 15 8 -0.000499092 -0.000413937 -0.000834595 16 8 0.002402054 0.001161595 0.001047693 17 1 -0.000803397 -0.001274707 0.000241706 18 8 -0.000415944 0.000344044 -0.000679080 19 8 0.000643126 -0.000836411 0.000401972 20 1 -0.000290142 -0.000467335 -0.000794346 ------------------------------------------------------------------- Cartesian Forces: Max 0.002402054 RMS 0.000560136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003685846 RMS 0.000659351 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.26D-04 DEPred=-2.52D-04 R= 4.99D-01 Trust test= 4.99D-01 RLast= 8.03D-02 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00271 0.00393 0.00474 0.00856 0.00882 Eigenvalues --- 0.00943 0.00980 0.01165 0.02977 0.04310 Eigenvalues --- 0.04759 0.05002 0.05260 0.05598 0.05713 Eigenvalues --- 0.07131 0.07307 0.07336 0.08413 0.14741 Eigenvalues --- 0.15521 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16050 0.16073 0.16670 0.18579 Eigenvalues --- 0.19839 0.19903 0.22071 0.26576 0.27996 Eigenvalues --- 0.29098 0.29605 0.32812 0.33272 0.33407 Eigenvalues --- 0.33590 0.33969 0.34057 0.34172 0.34270 Eigenvalues --- 0.34296 0.34731 0.35256 0.36737 0.37870 Eigenvalues --- 0.39326 0.43209 0.51691 0.53119 RFO step: Lambda=-2.10026802D-04 EMin= 2.71169071D-03 Quartic linear search produced a step of -0.33224. Iteration 1 RMS(Cart)= 0.05620281 RMS(Int)= 0.00110205 Iteration 2 RMS(Cart)= 0.00134777 RMS(Int)= 0.00000415 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05810 0.00029 -0.00039 0.00144 0.00105 2.05915 R2 2.05738 0.00050 -0.00029 0.00164 0.00134 2.05872 R3 2.05544 0.00037 -0.00053 0.00189 0.00136 2.05680 R4 2.86765 -0.00015 -0.00227 0.00454 0.00227 2.86992 R5 2.06031 0.00065 -0.00070 0.00270 0.00200 2.06231 R6 2.89881 -0.00062 -0.00366 0.00630 0.00263 2.90144 R7 2.69368 -0.00090 -0.00026 -0.00046 -0.00071 2.69297 R8 2.07338 0.00047 -0.00074 0.00254 0.00180 2.07518 R9 2.80511 0.00003 -0.00248 0.00531 0.00283 2.80794 R10 2.70769 -0.00059 -0.00001 -0.00117 -0.00118 2.70651 R11 2.04421 0.00036 -0.00038 0.00152 0.00114 2.04536 R12 2.79767 0.00036 -0.00136 0.00366 0.00231 2.79998 R13 2.06164 0.00044 -0.00044 0.00183 0.00139 2.06303 R14 2.07280 0.00040 -0.00060 0.00214 0.00153 2.07433 R15 2.05939 0.00034 -0.00047 0.00172 0.00125 2.06064 R16 2.69980 -0.00112 0.00143 -0.00450 -0.00308 2.69672 R17 1.81606 0.00122 -0.00066 0.00304 0.00237 1.81843 R18 2.69526 -0.00103 0.00161 -0.00484 -0.00323 2.69202 R19 1.82476 0.00070 -0.00046 0.00189 0.00143 1.82620 A1 1.88684 0.00005 0.00060 -0.00099 -0.00039 1.88645 A2 1.89653 0.00013 0.00067 -0.00107 -0.00040 1.89613 A3 1.91723 -0.00026 -0.00105 0.00097 -0.00008 1.91716 A4 1.89999 -0.00006 0.00081 -0.00185 -0.00104 1.89895 A5 1.93294 0.00018 -0.00007 0.00122 0.00115 1.93409 A6 1.92938 -0.00004 -0.00090 0.00160 0.00070 1.93009 A7 1.91524 0.00011 0.00216 -0.00132 0.00084 1.91608 A8 1.94671 0.00046 -0.00102 0.00374 0.00273 1.94944 A9 1.84795 0.00014 -0.00295 0.00606 0.00312 1.85107 A10 1.90025 -0.00025 0.00083 -0.00353 -0.00271 1.89754 A11 1.88609 0.00011 0.00166 -0.00313 -0.00149 1.88460 A12 1.96608 -0.00055 -0.00060 -0.00183 -0.00242 1.96366 A13 1.87005 -0.00001 0.00150 -0.00204 -0.00054 1.86951 A14 1.98582 0.00060 -0.00079 0.00239 0.00161 1.98743 A15 1.97251 -0.00136 -0.00153 -0.00434 -0.00586 1.96666 A16 1.92787 -0.00014 0.00175 -0.00146 0.00029 1.92816 A17 1.88089 0.00066 0.00123 0.00180 0.00302 1.88391 A18 1.82489 0.00027 -0.00206 0.00370 0.00166 1.82655 A19 2.04853 0.00005 -0.00003 0.00025 0.00021 2.04875 A20 2.11765 -0.00014 -0.00023 0.00024 0.00001 2.11766 A21 2.08662 0.00010 0.00021 -0.00002 0.00018 2.08680 A22 1.94672 0.00007 0.00002 0.00024 0.00025 1.94698 A23 1.93627 0.00005 -0.00039 0.00105 0.00066 1.93693 A24 1.94949 -0.00006 -0.00099 0.00182 0.00082 1.95031 A25 1.86208 -0.00007 0.00057 -0.00149 -0.00091 1.86116 A26 1.89795 -0.00001 0.00034 -0.00078 -0.00044 1.89751 A27 1.86742 0.00002 0.00055 -0.00107 -0.00051 1.86691 A28 1.90759 -0.00369 -0.00545 0.00308 -0.00237 1.90522 A29 1.76416 -0.00165 -0.00758 0.00878 0.00120 1.76536 A30 1.91551 -0.00227 -0.00517 0.00318 -0.00199 1.91352 A31 1.75323 -0.00120 -0.00764 0.00974 0.00210 1.75533 D1 -1.17669 0.00009 0.00117 0.00057 0.00173 -1.17496 D2 0.93058 0.00015 0.00300 -0.00233 0.00067 0.93125 D3 3.07500 -0.00017 -0.00024 0.00161 0.00137 3.07637 D4 3.02347 0.00007 0.00114 0.00041 0.00155 3.02502 D5 -1.15244 0.00014 0.00297 -0.00249 0.00048 -1.15196 D6 0.99198 -0.00018 -0.00026 0.00145 0.00118 0.99316 D7 0.91612 0.00005 0.00076 0.00087 0.00163 0.91775 D8 3.02339 0.00012 0.00259 -0.00203 0.00057 3.02396 D9 -1.11537 -0.00020 -0.00064 0.00191 0.00127 -1.11411 D10 -1.11690 -0.00036 -0.00769 -0.05138 -0.05908 -1.17597 D11 1.01920 -0.00015 -0.00490 -0.05315 -0.05806 0.96114 D12 3.09708 -0.00037 -0.00929 -0.04975 -0.05904 3.03804 D13 0.99912 -0.00009 -0.00508 -0.05302 -0.05810 0.94102 D14 3.13521 0.00011 -0.00230 -0.05478 -0.05708 3.07813 D15 -1.07009 -0.00011 -0.00668 -0.05138 -0.05806 -1.12815 D16 3.09094 -0.00047 -0.00283 -0.06050 -0.06332 3.02762 D17 -1.05615 -0.00027 -0.00004 -0.06226 -0.06230 -1.11845 D18 1.02173 -0.00049 -0.00442 -0.05886 -0.06328 0.95845 D19 2.75427 0.00006 0.00250 0.00133 0.00384 2.75811 D20 0.70315 -0.00019 0.00071 0.00127 0.00198 0.70514 D21 -1.39683 0.00039 -0.00106 0.00893 0.00786 -1.38897 D22 0.64791 -0.00056 -0.00036 -0.00754 -0.00791 0.64000 D23 -2.75730 -0.00053 -0.00059 -0.00557 -0.00616 -2.76346 D24 2.75183 -0.00026 0.00231 -0.00959 -0.00728 2.74455 D25 -0.65338 -0.00023 0.00208 -0.00761 -0.00553 -0.65891 D26 -1.51231 0.00059 0.00344 -0.00618 -0.00273 -1.51504 D27 1.36567 0.00062 0.00322 -0.00420 -0.00098 1.36469 D28 1.03192 -0.00082 -0.00257 -0.02782 -0.03039 1.00153 D29 -1.03098 -0.00044 -0.00432 -0.02391 -0.02822 -1.05920 D30 -3.08252 -0.00071 -0.00586 -0.02491 -0.03078 -3.11330 D31 0.62665 0.00004 -0.00179 0.00533 0.00354 0.63019 D32 -1.44664 0.00005 -0.00227 0.00636 0.00409 -1.44255 D33 2.75471 0.00004 -0.00205 0.00580 0.00375 2.75845 D34 -2.78419 0.00006 -0.00206 0.00739 0.00533 -2.77886 D35 1.42571 0.00007 -0.00254 0.00842 0.00588 1.43159 D36 -0.65613 0.00006 -0.00232 0.00786 0.00554 -0.65060 D37 -1.99920 0.00022 0.00210 0.03007 0.03217 -1.96703 D38 -1.69930 0.00017 0.00577 0.07872 0.08448 -1.61482 Item Value Threshold Converged? Maximum Force 0.003686 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.209988 0.001800 NO RMS Displacement 0.055983 0.001200 NO Predicted change in Energy=-1.279264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.225555 -2.234672 1.699495 2 6 0 -0.370174 -2.185384 0.788438 3 1 0 0.201892 -2.647825 -0.015141 4 1 0 -1.285414 -2.754597 0.940025 5 6 0 -0.690020 -0.737701 0.459274 6 1 0 -1.360729 -0.326428 1.215578 7 6 0 0.578594 0.125396 0.403879 8 1 0 0.978641 0.177835 1.425211 9 6 0 1.612381 -0.384571 -0.533731 10 1 0 1.269168 -0.834914 -1.456171 11 6 0 3.036606 -0.000899 -0.393142 12 1 0 3.325633 0.090751 0.655617 13 1 0 3.228593 0.974579 -0.858440 14 1 0 3.698354 -0.719980 -0.876964 15 8 0 -1.388746 -0.760886 -0.782512 16 8 0 -2.153734 0.436816 -0.911948 17 1 0 -3.050432 0.090712 -0.865998 18 8 0 0.317779 1.462893 -0.036967 19 8 0 -0.642740 2.071143 0.821402 20 1 0 -1.459762 1.862239 0.349464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089655 0.000000 3 H 1.763868 1.089427 0.000000 4 H 1.769221 1.088414 1.770825 0.000000 5 C 2.148802 1.518696 2.160822 2.157194 0.000000 6 H 2.528215 2.149271 3.057015 2.444914 1.091326 7 C 2.715360 2.527401 2.829883 3.472224 1.535378 8 H 2.542157 2.794564 3.265319 3.736376 2.134401 9 C 3.214569 2.986902 2.716750 4.023206 2.532155 10 H 3.606477 3.090223 2.549959 3.994099 2.741677 11 C 4.155824 4.215953 3.896756 5.295285 3.893229 12 H 4.013447 4.342514 4.208025 5.425739 4.104918 13 H 5.085328 5.064455 4.795194 6.125152 4.474796 14 H 4.581787 4.633994 4.084676 5.681466 4.587338 15 O 3.307321 2.352566 2.584478 2.636796 1.425057 16 O 4.429165 3.598379 3.983497 3.790633 2.324264 17 H 4.766682 3.886072 4.336030 3.804312 2.830929 18 O 4.086048 3.803222 4.112409 4.616488 2.470734 19 O 4.479401 4.265373 4.866402 4.869792 2.832487 20 H 4.631151 4.214636 4.820239 4.657717 2.713715 6 7 8 9 10 6 H 0.000000 7 C 2.150343 0.000000 8 H 2.402266 1.098138 0.000000 9 C 3.450050 1.485899 2.134334 0.000000 10 H 3.783274 2.204285 3.067968 1.082358 0.000000 11 C 4.693667 2.587087 2.752012 1.481684 2.224736 12 H 4.738099 2.758767 2.471483 2.139092 3.089587 13 H 5.201543 3.055660 3.303354 2.136555 2.733294 14 H 5.488893 3.476798 3.674632 2.140466 2.499927 15 O 2.044970 2.462406 3.370424 3.034842 2.742955 16 O 2.395363 3.048606 3.916779 3.873157 3.691847 17 H 2.713312 3.844947 4.635802 4.698736 4.456909 18 O 2.754619 1.432224 2.055742 2.309955 2.863424 19 O 2.533620 2.334933 2.564776 3.598957 4.157872 20 H 2.355891 2.678521 3.152817 3.907205 4.240520 11 12 13 14 15 11 C 0.000000 12 H 1.091710 0.000000 13 H 1.097688 1.755829 0.000000 14 H 1.090446 1.773418 1.758564 0.000000 15 O 4.506987 5.001886 4.933298 5.088141 0.000000 16 O 5.234538 5.709684 5.409390 5.965429 1.427042 17 H 6.106064 6.555114 6.340934 6.797313 1.869061 18 O 3.108306 3.377814 3.063676 4.110817 2.900561 19 O 4.393866 4.438177 4.360223 5.433223 3.339080 20 H 4.923421 5.111937 4.922159 5.897300 2.857831 16 17 18 19 20 16 O 0.000000 17 H 0.962271 0.000000 18 O 2.815458 3.730284 0.000000 19 O 2.821106 3.544914 1.424557 0.000000 20 H 2.025978 2.673179 1.862380 0.966381 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 -0.287463 2.252296 1.681631 2 6 0 0.314680 2.205655 0.774660 3 1 0 -0.262618 2.645952 -0.037569 4 1 0 1.216194 2.796728 0.924826 5 6 0 0.668401 0.761693 0.464350 6 1 0 1.343469 0.374184 1.229277 7 6 0 -0.580481 -0.129888 0.411781 8 1 0 -0.985410 -0.179325 1.431337 9 6 0 -1.619622 0.346135 -0.537684 10 1 0 -1.280898 0.793240 -1.463352 11 6 0 -3.035844 -0.067345 -0.400806 12 1 0 -3.329080 -0.153204 0.647274 13 1 0 -3.203434 -1.052170 -0.855726 14 1 0 -3.710393 0.631234 -0.896834 15 8 0 1.373902 0.785946 -0.773579 16 8 0 2.165926 -0.395931 -0.884548 17 1 0 3.054467 -0.029533 -0.837499 18 8 0 -0.287538 -1.466301 -0.011834 19 8 0 0.681001 -2.043120 0.859129 20 1 0 1.496034 -1.821651 0.389484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8764268 1.3204966 0.9611402 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.1728954233 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.1613479339 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.82D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p061.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 0.010589 -0.000968 -0.016652 Ang= 2.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -497.835416177 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0057 = 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 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 0.000009727 0.000340051 -0.000086145 2 6 -0.000454987 0.000464159 -0.000737234 3 1 -0.000089678 -0.000004058 0.000124291 4 1 -0.000050767 0.000151206 0.000010867 5 6 0.000038780 0.000171076 0.001098944 6 1 0.000201568 -0.000151831 0.000200187 7 6 0.000721403 0.000370127 0.000123076 8 1 0.000007205 -0.000296237 0.000013323 9 6 -0.000383918 0.000312307 0.000324985 10 1 0.000130911 -0.000009109 -0.000048897 11 6 -0.000230363 0.000124308 -0.000150979 12 1 -0.000066281 -0.000061315 -0.000009253 13 1 -0.000098663 -0.000048962 0.000114700 14 1 -0.000174223 0.000005441 0.000006321 15 8 -0.000061346 -0.001239921 -0.000986996 16 8 -0.000481295 -0.000137641 -0.000522127 17 1 0.000137953 -0.000593754 0.000035400 18 8 -0.001001893 -0.000209624 -0.000602081 19 8 0.002044358 0.001001295 0.002717944 20 1 -0.000198490 -0.000187520 -0.001626329 ------------------------------------------------------------------- Cartesian Forces: Max 0.002717944 RMS 0.000630828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002629680 RMS 0.000814529 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= 9.09D-05 DEPred=-1.28D-04 R=-7.11D-01 Trust test=-7.11D-01 RLast= 2.09D-01 DXMaxT set to 1.26D-01 ITU= -1 0 0 -1 1 0 Eigenvalues --- 0.00384 0.00402 0.00456 0.00823 0.00880 Eigenvalues --- 0.00979 0.01098 0.01726 0.02797 0.04130 Eigenvalues --- 0.04607 0.05218 0.05394 0.05597 0.05708 Eigenvalues --- 0.07123 0.07302 0.07609 0.08546 0.12515 Eigenvalues --- 0.15528 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16017 0.16036 0.16111 0.16964 0.18827 Eigenvalues --- 0.19813 0.20381 0.22192 0.24716 0.27966 Eigenvalues --- 0.28908 0.30417 0.33248 0.33280 0.33536 Eigenvalues --- 0.33653 0.33965 0.34055 0.34168 0.34270 Eigenvalues --- 0.34298 0.34637 0.35165 0.36717 0.38137 Eigenvalues --- 0.39306 0.45286 0.52051 0.52845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.33464623D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.32021 0.67979 Iteration 1 RMS(Cart)= 0.03855513 RMS(Int)= 0.00063684 Iteration 2 RMS(Cart)= 0.00072394 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05915 -0.00008 -0.00071 0.00057 -0.00014 2.05901 R2 2.05872 -0.00014 -0.00091 0.00078 -0.00013 2.05858 R3 2.05680 -0.00004 -0.00093 0.00070 -0.00022 2.05658 R4 2.86992 -0.00118 -0.00154 -0.00063 -0.00217 2.86774 R5 2.06231 -0.00004 -0.00136 0.00095 -0.00041 2.06190 R6 2.90144 0.00115 -0.00179 0.00010 -0.00169 2.89975 R7 2.69297 0.00151 0.00049 0.00042 0.00090 2.69387 R8 2.07518 0.00000 -0.00122 0.00077 -0.00045 2.07473 R9 2.80794 -0.00083 -0.00193 -0.00022 -0.00214 2.80580 R10 2.70651 0.00026 0.00080 -0.00002 0.00078 2.70729 R11 2.04536 0.00000 -0.00078 0.00066 -0.00012 2.04524 R12 2.79998 -0.00055 -0.00157 0.00052 -0.00105 2.79893 R13 2.06303 -0.00003 -0.00095 0.00079 -0.00016 2.06288 R14 2.07433 -0.00011 -0.00104 0.00073 -0.00031 2.07402 R15 2.06064 -0.00011 -0.00085 0.00064 -0.00021 2.06044 R16 2.69672 -0.00039 0.00209 -0.00015 0.00195 2.69866 R17 1.81843 0.00009 -0.00161 0.00154 -0.00007 1.81836 R18 2.69202 -0.00024 0.00220 0.00009 0.00228 2.69431 R19 1.82620 0.00100 -0.00097 0.00141 0.00044 1.82663 A1 1.88645 0.00012 0.00027 0.00030 0.00056 1.88701 A2 1.89613 0.00026 0.00027 0.00041 0.00068 1.89681 A3 1.91716 -0.00048 0.00005 -0.00145 -0.00140 1.91576 A4 1.89895 0.00004 0.00071 0.00003 0.00074 1.89969 A5 1.93409 0.00022 -0.00078 0.00111 0.00033 1.93441 A6 1.93009 -0.00015 -0.00048 -0.00038 -0.00085 1.92923 A7 1.91608 0.00012 -0.00057 0.00089 0.00033 1.91641 A8 1.94944 -0.00061 -0.00186 -0.00017 -0.00203 1.94741 A9 1.85107 -0.00180 -0.00212 -0.00297 -0.00509 1.84598 A10 1.89754 0.00003 0.00184 -0.00013 0.00171 1.89925 A11 1.88460 0.00048 0.00101 0.00244 0.00346 1.88806 A12 1.96366 0.00178 0.00165 0.00003 0.00167 1.96533 A13 1.86951 -0.00007 0.00037 0.00038 0.00075 1.87025 A14 1.98743 -0.00144 -0.00110 -0.00046 -0.00156 1.98588 A15 1.96666 0.00263 0.00398 -0.00141 0.00258 1.96923 A16 1.92816 0.00054 -0.00020 0.00096 0.00076 1.92893 A17 1.88391 -0.00088 -0.00205 0.00170 -0.00035 1.88356 A18 1.82655 -0.00076 -0.00113 -0.00103 -0.00215 1.82440 A19 2.04875 0.00025 -0.00014 0.00026 0.00011 2.04886 A20 2.11766 -0.00026 -0.00001 -0.00035 -0.00035 2.11730 A21 2.08680 -0.00001 -0.00012 0.00003 -0.00010 2.08670 A22 1.94698 -0.00007 -0.00017 0.00016 -0.00001 1.94697 A23 1.93693 -0.00003 -0.00045 0.00022 -0.00023 1.93671 A24 1.95031 -0.00015 -0.00056 -0.00040 -0.00096 1.94935 A25 1.86116 0.00005 0.00062 -0.00018 0.00044 1.86160 A26 1.89751 0.00010 0.00030 -0.00001 0.00029 1.89780 A27 1.86691 0.00013 0.00035 0.00021 0.00056 1.86746 A28 1.90522 0.00252 0.00161 -0.00434 -0.00273 1.90249 A29 1.76536 -0.00110 -0.00081 -0.00650 -0.00731 1.75805 A30 1.91352 0.00079 0.00135 -0.00414 -0.00278 1.91073 A31 1.75533 -0.00206 -0.00143 -0.00677 -0.00820 1.74713 D1 -1.17496 -0.00004 -0.00118 -0.00056 -0.00174 -1.17669 D2 0.93125 -0.00032 -0.00045 -0.00023 -0.00069 0.93056 D3 3.07637 0.00032 -0.00093 -0.00226 -0.00319 3.07318 D4 3.02502 -0.00002 -0.00105 -0.00070 -0.00175 3.02327 D5 -1.15196 -0.00030 -0.00033 -0.00037 -0.00070 -1.15266 D6 0.99316 0.00034 -0.00080 -0.00239 -0.00319 0.98997 D7 0.91775 -0.00011 -0.00111 -0.00122 -0.00232 0.91543 D8 3.02396 -0.00039 -0.00038 -0.00089 -0.00127 3.02268 D9 -1.11411 0.00024 -0.00086 -0.00291 -0.00377 -1.11788 D10 -1.17597 0.00031 0.04016 0.00233 0.04249 -1.13349 D11 0.96114 0.00002 0.03947 0.00352 0.04299 1.00413 D12 3.03804 -0.00008 0.04013 0.00080 0.04094 3.07898 D13 0.94102 0.00009 0.03950 0.00325 0.04274 0.98376 D14 3.07813 -0.00020 0.03880 0.00444 0.04325 3.12138 D15 -1.12815 -0.00030 0.03947 0.00173 0.04120 -1.08695 D16 3.02762 0.00183 0.04304 0.00623 0.04928 3.07690 D17 -1.11845 0.00154 0.04235 0.00743 0.04978 -1.06867 D18 0.95845 0.00144 0.04302 0.00471 0.04773 1.00618 D19 2.75811 -0.00053 -0.00261 -0.00638 -0.00899 2.74912 D20 0.70514 0.00002 -0.00135 -0.00709 -0.00843 0.69670 D21 -1.38897 -0.00143 -0.00535 -0.00857 -0.01392 -1.40289 D22 0.64000 0.00089 0.00538 -0.00439 0.00099 0.64099 D23 -2.76346 0.00081 0.00419 -0.00465 -0.00046 -2.76392 D24 2.74455 0.00020 0.00495 -0.00351 0.00144 2.74598 D25 -0.65891 0.00012 0.00376 -0.00377 -0.00001 -0.65892 D26 -1.51504 -0.00099 0.00185 -0.00163 0.00022 -1.51482 D27 1.36469 -0.00107 0.00066 -0.00189 -0.00123 1.36346 D28 1.00153 0.00168 0.02066 -0.00222 0.01844 1.01997 D29 -1.05920 0.00079 0.01919 -0.00296 0.01623 -1.04297 D30 -3.11330 0.00096 0.02092 -0.00434 0.01659 -3.09671 D31 0.63019 0.00008 -0.00241 0.00390 0.00149 0.63168 D32 -1.44255 0.00009 -0.00278 0.00387 0.00109 -1.44146 D33 2.75845 0.00005 -0.00255 0.00372 0.00118 2.75963 D34 -2.77886 0.00003 -0.00363 0.00367 0.00004 -2.77882 D35 1.43159 0.00004 -0.00400 0.00364 -0.00036 1.43123 D36 -0.65060 0.00000 -0.00377 0.00349 -0.00028 -0.65087 D37 -1.96703 -0.00005 -0.02187 0.01668 -0.00519 -1.97222 D38 -1.61482 -0.00119 -0.05743 -0.01180 -0.06923 -1.68404 Item Value Threshold Converged? Maximum Force 0.002630 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.127972 0.001800 NO RMS Displacement 0.038772 0.001200 NO Predicted change in Energy=-2.220848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.203197 -2.214745 1.731297 2 6 0 -0.377474 -2.180999 0.809958 3 1 0 0.207806 -2.655339 0.023100 4 1 0 -1.295253 -2.747483 0.955440 5 6 0 -0.692200 -0.739701 0.454220 6 1 0 -1.376609 -0.317886 1.191904 7 6 0 0.577691 0.120480 0.408392 8 1 0 0.984915 0.151365 1.427509 9 6 0 1.601609 -0.373890 -0.546446 10 1 0 1.249876 -0.803242 -1.475587 11 6 0 3.027614 0.002050 -0.408875 12 1 0 3.325048 0.070244 0.639234 13 1 0 3.219028 0.986376 -0.854990 14 1 0 3.682319 -0.709212 -0.913155 15 8 0 -1.366312 -0.788844 -0.800892 16 8 0 -2.141566 0.399977 -0.959242 17 1 0 -3.032636 0.038040 -0.929425 18 8 0 0.321607 1.468059 -0.005007 19 8 0 -0.614114 2.069294 0.887041 20 1 0 -1.433101 1.929959 0.392890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089580 0.000000 3 H 1.764110 1.089356 0.000000 4 H 1.769497 1.088295 1.771139 0.000000 5 C 2.146723 1.517545 2.159987 2.155478 0.000000 6 H 2.526817 2.148335 3.056167 2.442432 1.091110 7 C 2.709907 2.523965 2.826736 3.468774 1.534482 8 H 2.510347 2.770811 3.233241 3.718243 2.134011 9 C 3.245369 3.003706 2.733511 4.035024 2.529172 10 H 3.656772 3.125732 2.600430 4.020901 2.738586 11 C 4.179934 4.224439 3.898671 5.301742 3.890005 12 H 4.019916 4.336578 4.186361 5.420955 4.102258 13 H 5.102087 5.073376 4.806307 6.131728 4.471138 14 H 4.622126 4.649430 4.090994 5.694069 4.583346 15 O 3.302807 2.347495 2.576939 2.631732 1.425534 16 O 4.424216 3.592148 3.977374 3.780047 2.323231 17 H 4.756585 3.872915 4.319960 3.785545 2.827896 18 O 4.073306 3.803750 4.125064 4.616004 2.472428 19 O 4.442270 4.257574 4.872793 4.865179 2.843217 20 H 4.652674 4.264770 4.884084 4.713165 2.771241 6 7 8 9 10 6 H 0.000000 7 C 2.150661 0.000000 8 H 2.419194 1.097900 0.000000 9 C 3.448880 1.484764 2.133706 0.000000 10 H 3.774851 2.203286 3.067482 1.082295 0.000000 11 C 4.697023 2.585357 2.750858 1.481130 2.224123 12 H 4.749911 2.757495 2.470664 2.138535 3.088977 13 H 5.197186 3.053288 3.301258 2.135782 2.732294 14 H 5.493374 3.474707 3.673594 2.139222 2.498390 15 O 2.047716 2.463409 3.373133 3.007571 2.701825 16 O 2.393306 3.056617 3.941228 3.844559 3.635413 17 H 2.714617 3.851106 4.659260 4.668253 4.398404 18 O 2.739732 1.432637 2.055667 2.307452 2.860611 19 O 2.524474 2.333963 2.554888 3.596312 4.160281 20 H 2.386298 2.705132 3.175001 3.924224 4.261450 11 12 13 14 15 11 C 0.000000 12 H 1.091627 0.000000 13 H 1.097522 1.755916 0.000000 14 H 1.090336 1.773445 1.758704 0.000000 15 O 4.481715 4.982052 4.917282 5.050507 0.000000 16 O 5.213605 5.705061 5.393580 5.928749 1.428072 17 H 6.082672 6.548425 6.323621 6.756425 1.864644 18 O 3.103992 3.374846 3.057701 4.106048 2.928500 19 O 4.383501 4.424319 4.347455 5.424034 3.403509 20 H 4.925204 5.114606 4.908141 5.902414 2.970094 16 17 18 19 20 16 O 0.000000 17 H 0.962234 0.000000 18 O 2.849314 3.761709 0.000000 19 O 2.920359 3.643460 1.425766 0.000000 20 H 2.161256 2.808271 1.857599 0.966612 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 -0.204658 2.200706 1.753911 2 6 0 0.383163 2.171287 0.836968 3 1 0 -0.193637 2.654370 0.049167 4 1 0 1.302367 2.732332 0.994063 5 6 0 0.694037 0.731291 0.472667 6 1 0 1.370595 0.300643 1.212485 7 6 0 -0.579417 -0.122550 0.410172 8 1 0 -0.994875 -0.159319 1.425764 9 6 0 -1.593406 0.383903 -0.548918 10 1 0 -1.232309 0.818696 -1.471917 11 6 0 -3.022185 0.013611 -0.425540 12 1 0 -3.328261 -0.061202 0.619625 13 1 0 -3.214596 -0.966365 -0.880709 14 1 0 -3.669559 0.731771 -0.929509 15 8 0 1.378333 0.786872 -0.776652 16 8 0 2.149314 -0.404324 -0.937988 17 1 0 3.041784 -0.046807 -0.898333 18 8 0 -0.326290 -1.468114 -0.011530 19 8 0 0.599512 -2.080535 0.883255 20 1 0 1.423040 -1.941265 0.396691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8427340 1.3176081 0.9670266 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.3149666962 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.3034339485 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p061.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 -0.007434 0.000249 0.012564 Ang= -1.67 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -497.835592887 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0057 = 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 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 0.000020776 -0.000014817 0.000012539 2 6 0.000058648 0.000126394 0.000024720 3 1 -0.000000522 -0.000001372 -0.000009572 4 1 -0.000002570 0.000013593 -0.000017091 5 6 -0.000013941 -0.000369063 0.000031303 6 1 0.000080465 0.000016520 -0.000016042 7 6 0.000097084 0.000331426 -0.000113460 8 1 -0.000011763 -0.000077071 0.000038228 9 6 -0.000092005 -0.000084687 -0.000009975 10 1 0.000027345 -0.000128800 0.000070023 11 6 -0.000048676 0.000025683 -0.000079974 12 1 0.000011639 -0.000031539 0.000030210 13 1 -0.000026215 0.000031302 0.000078714 14 1 -0.000047581 0.000027769 -0.000013572 15 8 0.000043757 0.000379400 0.000010730 16 8 0.000176804 -0.000109906 0.000097338 17 1 -0.000087099 0.000091133 -0.000035523 18 8 -0.000108944 -0.000142386 0.000098836 19 8 0.000034846 -0.000063255 -0.000171857 20 1 -0.000112047 -0.000020326 -0.000025576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379400 RMS 0.000105848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399838 RMS 0.000122279 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -1.77D-04 DEPred=-2.22D-04 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 2.1213D-01 4.6706D-01 Trust test= 7.96D-01 RLast= 1.56D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00389 0.00410 0.00490 0.00797 0.00878 Eigenvalues --- 0.00980 0.01128 0.01804 0.02897 0.04315 Eigenvalues --- 0.04837 0.05137 0.05438 0.05603 0.05721 Eigenvalues --- 0.07130 0.07314 0.07678 0.08597 0.15517 Eigenvalues --- 0.15775 0.15947 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16027 0.16352 0.17775 0.19006 Eigenvalues --- 0.19764 0.20846 0.22112 0.27662 0.28406 Eigenvalues --- 0.29445 0.30814 0.33231 0.33301 0.33472 Eigenvalues --- 0.33737 0.33956 0.34070 0.34162 0.34278 Eigenvalues --- 0.34296 0.34802 0.35241 0.36698 0.38137 Eigenvalues --- 0.39080 0.45619 0.51732 0.52665 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.20285229D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91107 0.10419 -0.01526 Iteration 1 RMS(Cart)= 0.00539379 RMS(Int)= 0.00001094 Iteration 2 RMS(Cart)= 0.00001574 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05901 0.00002 0.00003 0.00007 0.00010 2.05911 R2 2.05858 0.00001 0.00003 0.00003 0.00006 2.05864 R3 2.05658 -0.00001 0.00004 0.00003 0.00007 2.05665 R4 2.86774 -0.00010 0.00023 -0.00070 -0.00048 2.86727 R5 2.06190 -0.00005 0.00007 -0.00008 -0.00001 2.06189 R6 2.89975 -0.00030 0.00019 -0.00030 -0.00011 2.89964 R7 2.69387 -0.00014 -0.00009 0.00016 0.00006 2.69393 R8 2.07473 0.00003 0.00007 0.00018 0.00025 2.07498 R9 2.80580 -0.00011 0.00023 -0.00049 -0.00025 2.80554 R10 2.70729 -0.00015 -0.00009 -0.00045 -0.00053 2.70676 R11 2.04524 -0.00002 0.00003 0.00001 0.00003 2.04527 R12 2.79893 -0.00009 0.00013 -0.00036 -0.00023 2.79870 R13 2.06288 0.00003 0.00004 0.00013 0.00017 2.06304 R14 2.07402 -0.00001 0.00005 0.00000 0.00005 2.07407 R15 2.06044 -0.00004 0.00004 -0.00010 -0.00006 2.06038 R16 2.69866 -0.00007 -0.00022 -0.00054 -0.00076 2.69791 R17 1.81836 0.00004 0.00004 0.00020 0.00024 1.81860 R18 2.69431 -0.00011 -0.00025 -0.00060 -0.00085 2.69345 R19 1.82663 0.00011 -0.00002 0.00046 0.00044 1.82708 A1 1.88701 -0.00001 -0.00006 0.00004 -0.00001 1.88699 A2 1.89681 0.00001 -0.00007 0.00023 0.00016 1.89697 A3 1.91576 0.00003 0.00012 -0.00019 -0.00007 1.91569 A4 1.89969 0.00001 -0.00008 -0.00002 -0.00010 1.89959 A5 1.93441 -0.00001 -0.00001 0.00021 0.00020 1.93461 A6 1.92923 -0.00003 0.00009 -0.00026 -0.00017 1.92906 A7 1.91641 -0.00003 -0.00002 0.00038 0.00036 1.91677 A8 1.94741 0.00012 0.00022 0.00002 0.00024 1.94765 A9 1.84598 0.00032 0.00050 0.00036 0.00086 1.84684 A10 1.89925 -0.00001 -0.00019 -0.00036 -0.00056 1.89869 A11 1.88806 0.00000 -0.00033 0.00100 0.00067 1.88873 A12 1.96533 -0.00040 -0.00019 -0.00131 -0.00150 1.96383 A13 1.87025 0.00004 -0.00007 0.00020 0.00012 1.87038 A14 1.98588 0.00002 0.00016 -0.00120 -0.00104 1.98484 A15 1.96923 -0.00033 -0.00032 -0.00039 -0.00071 1.96852 A16 1.92893 -0.00003 -0.00006 0.00014 0.00008 1.92901 A17 1.88356 0.00016 0.00008 0.00129 0.00136 1.88493 A18 1.82440 0.00015 0.00022 0.00010 0.00031 1.82471 A19 2.04886 0.00007 -0.00001 0.00045 0.00044 2.04930 A20 2.11730 -0.00013 0.00003 -0.00075 -0.00072 2.11659 A21 2.08670 0.00006 0.00001 0.00016 0.00018 2.08688 A22 1.94697 -0.00001 0.00000 -0.00018 -0.00018 1.94679 A23 1.93671 0.00000 0.00003 0.00003 0.00006 1.93677 A24 1.94935 -0.00003 0.00010 -0.00019 -0.00009 1.94927 A25 1.86160 -0.00001 -0.00005 -0.00018 -0.00023 1.86137 A26 1.89780 0.00002 -0.00003 0.00010 0.00006 1.89786 A27 1.86746 0.00004 -0.00006 0.00045 0.00039 1.86785 A28 1.90249 -0.00029 0.00021 0.00045 0.00066 1.90315 A29 1.75805 0.00022 0.00067 0.00063 0.00129 1.75934 A30 1.91073 0.00007 0.00022 0.00035 0.00056 1.91130 A31 1.74713 0.00006 0.00076 -0.00123 -0.00047 1.74666 D1 -1.17669 0.00004 0.00018 -0.00074 -0.00056 -1.17726 D2 0.93056 0.00008 0.00007 -0.00093 -0.00086 0.92970 D3 3.07318 -0.00013 0.00030 -0.00230 -0.00199 3.07119 D4 3.02327 0.00003 0.00018 -0.00080 -0.00062 3.02265 D5 -1.15266 0.00008 0.00007 -0.00099 -0.00092 -1.15358 D6 0.98997 -0.00013 0.00030 -0.00236 -0.00205 0.98791 D7 0.91543 0.00005 0.00023 -0.00075 -0.00052 0.91491 D8 3.02268 0.00009 0.00012 -0.00094 -0.00082 3.02187 D9 -1.11788 -0.00012 0.00035 -0.00230 -0.00195 -1.11983 D10 -1.13349 -0.00001 -0.00468 -0.00167 -0.00635 -1.13984 D11 1.00413 -0.00001 -0.00471 -0.00212 -0.00683 0.99729 D12 3.07898 -0.00004 -0.00454 -0.00316 -0.00770 3.07129 D13 0.98376 0.00002 -0.00469 -0.00143 -0.00611 0.97765 D14 3.12138 0.00003 -0.00472 -0.00188 -0.00660 3.11478 D15 -1.08695 0.00000 -0.00455 -0.00291 -0.00746 -1.09441 D16 3.07690 -0.00023 -0.00535 -0.00125 -0.00660 3.07030 D17 -1.06867 -0.00023 -0.00538 -0.00171 -0.00708 -1.07576 D18 1.00618 -0.00026 -0.00521 -0.00274 -0.00795 0.99823 D19 2.74912 0.00009 0.00086 0.00093 0.00179 2.75091 D20 0.69670 -0.00004 0.00078 -0.00019 0.00059 0.69729 D21 -1.40289 0.00022 0.00136 0.00041 0.00177 -1.40112 D22 0.64099 -0.00015 -0.00021 -0.00421 -0.00442 0.63657 D23 -2.76392 -0.00015 -0.00005 -0.00477 -0.00482 -2.76874 D24 2.74598 -0.00011 -0.00024 -0.00469 -0.00492 2.74106 D25 -0.65892 -0.00011 -0.00008 -0.00524 -0.00532 -0.66425 D26 -1.51482 0.00015 -0.00006 -0.00307 -0.00313 -1.51794 D27 1.36346 0.00015 0.00009 -0.00362 -0.00353 1.35994 D28 1.01997 -0.00014 -0.00210 0.00302 0.00092 1.02089 D29 -1.04297 -0.00009 -0.00187 0.00217 0.00030 -1.04267 D30 -3.09671 -0.00021 -0.00194 0.00137 -0.00058 -3.09729 D31 0.63168 0.00004 -0.00008 0.00647 0.00639 0.63807 D32 -1.44146 0.00006 -0.00003 0.00679 0.00675 -1.43470 D33 2.75963 0.00004 -0.00005 0.00632 0.00628 2.76591 D34 -2.77882 0.00004 0.00008 0.00594 0.00601 -2.77280 D35 1.43123 0.00007 0.00012 0.00626 0.00638 1.43761 D36 -0.65087 0.00004 0.00011 0.00579 0.00590 -0.64497 D37 -1.97222 -0.00004 0.00095 -0.00759 -0.00664 -1.97886 D38 -1.68404 0.00004 0.00745 -0.00439 0.00306 -1.68098 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.020420 0.001800 NO RMS Displacement 0.005394 0.001200 NO Predicted change in Energy=-5.943208D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.207063 -2.218536 1.726716 2 6 0 -0.376599 -2.182259 0.807300 3 1 0 0.205913 -2.655006 0.017392 4 1 0 -1.294260 -2.748638 0.954211 5 6 0 -0.691850 -0.740163 0.456363 6 1 0 -1.374146 -0.319822 1.196829 7 6 0 0.577842 0.120165 0.409754 8 1 0 0.984095 0.153795 1.429312 9 6 0 1.602161 -0.377862 -0.542541 10 1 0 1.251236 -0.814048 -1.468820 11 6 0 3.026945 0.003225 -0.407828 12 1 0 3.325954 0.072872 0.639829 13 1 0 3.213973 0.988233 -0.854366 14 1 0 3.683161 -0.705977 -0.912978 15 8 0 -1.367756 -0.784371 -0.798006 16 8 0 -2.141026 0.405747 -0.952653 17 1 0 -3.033125 0.045547 -0.929136 18 8 0 0.321221 1.465681 -0.009020 19 8 0 -0.615285 2.070242 0.879226 20 1 0 -1.434071 1.925679 0.385784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089634 0.000000 3 H 1.764170 1.089388 0.000000 4 H 1.769672 1.088333 1.771134 0.000000 5 C 2.146492 1.517293 2.159929 2.155161 0.000000 6 H 2.527077 2.148373 3.056263 2.442211 1.091103 7 C 2.709500 2.523917 2.827340 3.468606 1.534423 8 H 2.513998 2.774083 3.238587 3.720314 2.134147 9 C 3.237886 2.998902 2.729179 4.031141 2.528153 10 H 3.643397 3.114896 2.586629 4.011642 2.736306 11 C 4.176630 4.223386 3.899387 5.301010 3.889587 12 H 4.019870 4.338498 4.190871 5.422742 4.103344 13 H 5.097731 5.070046 4.804328 6.128565 4.467753 14 H 4.619424 4.649776 4.093355 5.695048 4.584428 15 O 3.303196 2.348082 2.576932 2.633250 1.425568 16 O 4.424862 3.592828 3.977100 3.781969 2.323478 17 H 4.762188 3.877558 4.322067 3.791849 2.831699 18 O 4.074220 3.802736 4.122384 4.614984 2.471567 19 O 4.448384 4.259802 4.872893 4.867056 2.843071 20 H 4.654669 4.262755 4.879337 4.710828 2.768139 6 7 8 9 10 6 H 0.000000 7 C 2.150194 0.000000 8 H 2.416540 1.098030 0.000000 9 C 3.447779 1.484630 2.133745 0.000000 10 H 3.773934 2.203464 3.067125 1.082313 0.000000 11 C 4.695624 2.584612 2.751543 1.481007 2.224136 12 H 4.749252 2.758131 2.472677 2.138368 3.088282 13 H 5.193192 3.049710 3.299064 2.135740 2.734612 14 H 5.493337 3.474929 3.675661 2.139028 2.496978 15 O 2.048222 2.462158 3.372285 3.008475 2.703700 16 O 2.394750 3.054498 3.937464 3.846257 3.641672 17 H 2.721292 3.851918 4.659619 4.670611 4.402943 18 O 2.741598 1.432355 2.056513 2.307402 2.862361 19 O 2.527676 2.333829 2.556048 3.596068 4.161292 20 H 2.388233 2.703378 3.174280 3.922601 4.261049 11 12 13 14 15 11 C 0.000000 12 H 1.091716 0.000000 13 H 1.097550 1.755860 0.000000 14 H 1.090304 1.773531 1.758954 0.000000 15 O 4.481735 4.983287 4.912997 5.052834 0.000000 16 O 5.212177 5.703918 5.387482 5.929474 1.427671 17 H 6.082598 6.549830 6.318265 6.758220 1.865318 18 O 3.101414 3.374810 3.051324 4.103154 2.921965 19 O 4.381199 4.424947 4.340426 5.421810 3.395311 20 H 4.922023 5.114222 4.901131 5.899021 2.958062 16 17 18 19 20 16 O 0.000000 17 H 0.962360 0.000000 18 O 2.841929 3.756997 0.000000 19 O 2.907612 3.635315 1.425314 0.000000 20 H 2.145085 2.796584 1.857019 0.966848 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 -0.215213 2.209309 1.742996 2 6 0 0.375489 2.176616 0.827952 3 1 0 -0.200195 2.654081 0.035879 4 1 0 1.292823 2.740881 0.984709 5 6 0 0.691310 0.735767 0.472438 6 1 0 1.367235 0.310795 1.216098 7 6 0 -0.579256 -0.122396 0.411826 8 1 0 -0.993433 -0.160366 1.428038 9 6 0 -1.595440 0.381809 -0.545918 10 1 0 -1.236714 0.821959 -1.467321 11 6 0 -3.021785 0.002234 -0.424079 12 1 0 -3.328992 -0.072051 0.620884 13 1 0 -3.206811 -0.980306 -0.876845 14 1 0 -3.673023 0.714879 -0.930823 15 8 0 1.376964 0.785046 -0.776439 16 8 0 2.149645 -0.405479 -0.930903 17 1 0 3.042066 -0.046752 -0.898738 18 8 0 -0.321395 -1.466249 -0.011504 19 8 0 0.607316 -2.076542 0.880996 20 1 0 1.430108 -1.930825 0.394607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8464218 1.3196177 0.9670624 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.5297939344 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.5182584997 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p061.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001143 0.000021 -0.001364 Ang= 0.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -497.835600257 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0057 = 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 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 -0.000005108 -0.000005269 -0.000016342 2 6 -0.000054746 0.000010592 -0.000005619 3 1 -0.000021993 0.000013482 0.000030281 4 1 0.000022450 -0.000002632 0.000005574 5 6 -0.000001812 -0.000033235 0.000065464 6 1 -0.000031536 -0.000021478 -0.000066636 7 6 0.000036684 0.000155869 -0.000111444 8 1 -0.000012203 0.000021587 -0.000027151 9 6 0.000011179 -0.000011599 -0.000054620 10 1 0.000036238 -0.000084406 0.000072337 11 6 0.000037843 0.000009378 -0.000091871 12 1 0.000009952 -0.000029069 0.000003344 13 1 -0.000025551 0.000012092 0.000081101 14 1 -0.000027322 0.000046561 -0.000001024 15 8 -0.000000682 -0.000039090 -0.000001408 16 8 -0.000077016 0.000041029 0.000013825 17 1 0.000105582 0.000021906 0.000029686 18 8 0.000179660 -0.000129318 0.000034822 19 8 -0.000176463 -0.000000410 -0.000051777 20 1 -0.000005158 0.000024012 0.000091458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179660 RMS 0.000059056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183957 RMS 0.000051739 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -7.37D-06 DEPred=-5.94D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 3.5676D-01 8.9239D-02 Trust test= 1.24D+00 RLast= 2.97D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00356 0.00409 0.00505 0.00571 0.00878 Eigenvalues --- 0.00980 0.01148 0.01711 0.03053 0.04325 Eigenvalues --- 0.04870 0.05315 0.05539 0.05608 0.05721 Eigenvalues --- 0.07131 0.07277 0.07782 0.08768 0.15499 Eigenvalues --- 0.15806 0.15985 0.16000 0.16000 0.16003 Eigenvalues --- 0.16035 0.16332 0.16448 0.17882 0.18956 Eigenvalues --- 0.19892 0.20507 0.22075 0.28037 0.28489 Eigenvalues --- 0.29863 0.30315 0.33232 0.33285 0.33544 Eigenvalues --- 0.33815 0.33946 0.34085 0.34176 0.34294 Eigenvalues --- 0.34307 0.35034 0.36147 0.36947 0.38699 Eigenvalues --- 0.39086 0.44763 0.51792 0.53949 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-7.45014545D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93762 0.06971 0.04340 -0.05073 Iteration 1 RMS(Cart)= 0.00424244 RMS(Int)= 0.00001141 Iteration 2 RMS(Cart)= 0.00001470 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05911 -0.00002 0.00005 -0.00001 0.00004 2.05915 R2 2.05864 -0.00004 0.00006 -0.00010 -0.00004 2.05861 R3 2.05665 -0.00002 0.00006 -0.00001 0.00005 2.05670 R4 2.86727 -0.00003 0.00013 -0.00041 -0.00028 2.86699 R5 2.06189 -0.00003 0.00010 -0.00010 0.00000 2.06189 R6 2.89964 0.00006 0.00013 0.00037 0.00050 2.90014 R7 2.69393 -0.00005 -0.00003 0.00001 -0.00002 2.69391 R8 2.07498 -0.00003 0.00007 0.00004 0.00011 2.07509 R9 2.80554 0.00005 0.00014 -0.00002 0.00012 2.80566 R10 2.70676 -0.00012 -0.00002 -0.00054 -0.00056 2.70620 R11 2.04527 -0.00004 0.00006 -0.00009 -0.00004 2.04524 R12 2.79870 0.00000 0.00012 -0.00014 -0.00002 2.79868 R13 2.06304 0.00000 0.00006 0.00009 0.00015 2.06319 R14 2.07407 -0.00003 0.00007 -0.00006 0.00001 2.07408 R15 2.06038 -0.00005 0.00007 -0.00017 -0.00010 2.06027 R16 2.69791 0.00003 -0.00009 -0.00035 -0.00044 2.69747 R17 1.81860 -0.00011 0.00010 -0.00008 0.00002 1.81862 R18 2.69345 0.00015 -0.00009 -0.00006 -0.00015 2.69330 R19 1.82708 -0.00005 0.00005 0.00019 0.00024 1.82731 A1 1.88699 -0.00001 -0.00001 -0.00006 -0.00007 1.88692 A2 1.89697 -0.00001 -0.00003 0.00004 0.00002 1.89699 A3 1.91569 0.00000 -0.00001 -0.00009 -0.00010 1.91559 A4 1.89959 -0.00001 -0.00004 -0.00007 -0.00011 1.89948 A5 1.93461 0.00000 0.00005 0.00013 0.00018 1.93478 A6 1.92906 0.00002 0.00004 0.00005 0.00009 1.92915 A7 1.91677 -0.00003 0.00002 -0.00011 -0.00009 1.91669 A8 1.94765 0.00009 0.00011 0.00067 0.00078 1.94843 A9 1.84684 0.00003 0.00007 0.00039 0.00046 1.84730 A10 1.89869 0.00000 -0.00009 -0.00013 -0.00022 1.89848 A11 1.88873 -0.00002 -0.00009 -0.00022 -0.00031 1.88842 A12 1.96383 -0.00006 -0.00002 -0.00062 -0.00063 1.96319 A13 1.87038 0.00000 -0.00003 -0.00001 -0.00004 1.87034 A14 1.98484 0.00011 0.00014 0.00000 0.00013 1.98497 A15 1.96852 -0.00012 -0.00023 -0.00035 -0.00059 1.96794 A16 1.92901 -0.00004 0.00002 -0.00004 -0.00002 1.92899 A17 1.88493 0.00001 0.00007 0.00005 0.00011 1.88504 A18 1.82471 0.00003 0.00005 0.00035 0.00040 1.82511 A19 2.04930 0.00004 -0.00002 0.00041 0.00039 2.04969 A20 2.11659 -0.00007 0.00004 -0.00072 -0.00068 2.11591 A21 2.08688 0.00002 0.00000 0.00011 0.00010 2.08698 A22 1.94679 -0.00001 0.00002 -0.00022 -0.00020 1.94659 A23 1.93677 -0.00001 0.00003 -0.00001 0.00002 1.93679 A24 1.94927 0.00001 0.00004 0.00009 0.00013 1.94940 A25 1.86137 -0.00002 -0.00003 -0.00034 -0.00036 1.86101 A26 1.89786 0.00000 -0.00002 0.00002 0.00000 1.89786 A27 1.86785 0.00002 -0.00005 0.00046 0.00042 1.86827 A28 1.90315 -0.00018 -0.00018 -0.00001 -0.00019 1.90295 A29 1.75934 -0.00004 -0.00007 0.00034 0.00027 1.75961 A30 1.91130 -0.00005 -0.00016 0.00039 0.00023 1.91153 A31 1.74666 0.00015 0.00008 0.00049 0.00057 1.74723 D1 -1.17726 -0.00003 0.00011 -0.00162 -0.00151 -1.17876 D2 0.92970 0.00001 0.00008 -0.00142 -0.00133 0.92837 D3 3.07119 0.00000 0.00017 -0.00152 -0.00135 3.06984 D4 3.02265 -0.00002 0.00010 -0.00157 -0.00146 3.02119 D5 -1.15358 0.00001 0.00008 -0.00137 -0.00129 -1.15487 D6 0.98791 0.00001 0.00016 -0.00147 -0.00131 0.98660 D7 0.91491 -0.00002 0.00010 -0.00160 -0.00150 0.91341 D8 3.02187 0.00001 0.00007 -0.00139 -0.00132 3.02055 D9 -1.11983 0.00001 0.00016 -0.00150 -0.00134 -1.12117 D10 -1.13984 -0.00002 -0.00229 0.00131 -0.00098 -1.14081 D11 0.99729 0.00000 -0.00220 0.00126 -0.00094 0.99635 D12 3.07129 0.00003 -0.00221 0.00147 -0.00075 3.07054 D13 0.97765 0.00000 -0.00225 0.00152 -0.00073 0.97692 D14 3.11478 0.00002 -0.00217 0.00147 -0.00070 3.11408 D15 -1.09441 0.00005 -0.00218 0.00167 -0.00051 -1.09492 D16 3.07030 -0.00007 -0.00244 0.00077 -0.00167 3.06863 D17 -1.07576 -0.00005 -0.00235 0.00072 -0.00163 -1.07739 D18 0.99823 -0.00002 -0.00236 0.00092 -0.00144 0.99679 D19 2.75091 -0.00002 0.00002 0.00034 0.00036 2.75126 D20 0.69729 0.00001 0.00000 0.00037 0.00037 0.69766 D21 -1.40112 0.00007 0.00019 0.00106 0.00124 -1.39987 D22 0.63657 -0.00006 -0.00012 -0.00446 -0.00458 0.63199 D23 -2.76874 -0.00006 -0.00002 -0.00531 -0.00532 -2.77406 D24 2.74106 -0.00001 -0.00005 -0.00449 -0.00455 2.73651 D25 -0.66425 -0.00001 0.00005 -0.00534 -0.00529 -0.66954 D26 -1.51794 0.00000 0.00006 -0.00426 -0.00421 -1.52215 D27 1.35994 0.00000 0.00016 -0.00511 -0.00495 1.35499 D28 1.02089 -0.00008 -0.00146 -0.00012 -0.00158 1.01931 D29 -1.04267 -0.00003 -0.00133 0.00007 -0.00126 -1.04394 D30 -3.09729 0.00000 -0.00140 -0.00009 -0.00149 -3.09878 D31 0.63807 0.00004 -0.00021 0.00857 0.00837 0.64643 D32 -1.43470 0.00007 -0.00021 0.00915 0.00894 -1.42576 D33 2.76591 0.00004 -0.00019 0.00851 0.00832 2.77422 D34 -2.77280 0.00003 -0.00010 0.00775 0.00765 -2.76516 D35 1.43761 0.00006 -0.00010 0.00832 0.00822 1.44583 D36 -0.64497 0.00003 -0.00009 0.00769 0.00760 -0.63737 D37 -1.97886 0.00006 0.00201 0.00767 0.00968 -1.96918 D38 -1.68098 0.00004 0.00359 -0.00252 0.00107 -1.67992 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.014891 0.001800 NO RMS Displacement 0.004243 0.001200 NO Predicted change in Energy=-2.662747D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.205396 -2.220084 1.726320 2 6 0 -0.378834 -2.183229 0.807263 3 1 0 0.202377 -2.657355 0.017250 4 1 0 -1.297320 -2.748104 0.954989 5 6 0 -0.691856 -0.740857 0.456105 6 1 0 -1.374150 -0.319674 1.196095 7 6 0 0.578614 0.118817 0.409916 8 1 0 0.983886 0.153141 1.429904 9 6 0 1.603705 -0.380561 -0.540938 10 1 0 1.253785 -0.821379 -1.465379 11 6 0 3.027241 0.005827 -0.408236 12 1 0 3.328297 0.072849 0.639087 13 1 0 3.209099 0.993454 -0.851121 14 1 0 3.685203 -0.698781 -0.917408 15 8 0 -1.367104 -0.783538 -0.798656 16 8 0 -2.137799 0.407976 -0.953257 17 1 0 -3.030885 0.050857 -0.921256 18 8 0 0.322395 1.463716 -0.010077 19 8 0 -0.616227 2.068623 0.875569 20 1 0 -1.434377 1.922807 0.381196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089655 0.000000 3 H 1.764124 1.089367 0.000000 4 H 1.769721 1.088358 1.771068 0.000000 5 C 2.146303 1.517146 2.159910 2.155113 0.000000 6 H 2.527383 2.148182 3.056120 2.441579 1.091103 7 C 2.709735 2.524679 2.828935 3.469217 1.534687 8 H 2.515176 2.775485 3.241179 3.721112 2.134392 9 C 3.237217 2.999620 2.731133 4.032246 2.528539 10 H 3.639016 3.112070 2.583497 4.009811 2.735709 11 C 4.180170 4.227381 3.905565 5.305125 3.890540 12 H 4.023945 4.342924 4.196675 5.427145 4.105756 13 H 5.098260 5.070978 4.808623 6.129364 4.464764 14 H 4.627388 4.657733 4.103618 5.703607 4.587696 15 O 3.303320 2.348359 2.576852 2.634323 1.425555 16 O 4.424635 3.592734 3.976753 3.782678 2.323117 17 H 4.758188 3.874571 4.320786 3.789424 2.827542 18 O 4.074205 3.802627 4.122909 4.614570 2.471067 19 O 4.448803 4.259022 4.872544 4.865291 2.841627 20 H 4.654219 4.260896 4.877428 4.708018 2.766234 6 7 8 9 10 6 H 0.000000 7 C 2.150264 0.000000 8 H 2.416310 1.098089 0.000000 9 C 3.447987 1.484693 2.133830 0.000000 10 H 3.773751 2.203760 3.066790 1.082292 0.000000 11 C 4.695963 2.584167 2.752410 1.480999 2.224178 12 H 4.751562 2.759600 2.475500 2.138283 3.087397 13 H 5.188600 3.045432 3.295568 2.135748 2.737551 14 H 5.496151 3.475796 3.678690 2.139072 2.495416 15 O 2.047987 2.461851 3.372092 3.009073 2.704628 16 O 2.394233 3.052991 3.935647 3.845862 3.643683 17 H 2.713898 3.847742 4.653688 4.670138 4.406276 18 O 2.741093 1.432060 2.056386 2.307580 2.864795 19 O 2.526093 2.333714 2.556701 3.596260 4.162822 20 H 2.386714 2.703208 3.174823 3.922470 4.262230 11 12 13 14 15 11 C 0.000000 12 H 1.091793 0.000000 13 H 1.097555 1.755688 0.000000 14 H 1.090249 1.773547 1.759185 0.000000 15 O 4.481718 4.984706 4.909388 5.054414 0.000000 16 O 5.209262 5.703164 5.379827 5.927357 1.427438 17 H 6.079976 6.547851 6.311165 6.757797 1.865319 18 O 3.098413 3.375111 3.043281 4.099771 2.920003 19 O 4.379285 4.426997 4.332500 5.419925 3.391411 20 H 4.919761 5.115849 4.893277 5.896541 2.953113 16 17 18 19 20 16 O 0.000000 17 H 0.962372 0.000000 18 O 2.838438 3.751120 0.000000 19 O 2.901298 3.623607 1.425233 0.000000 20 H 2.137821 2.783777 1.857446 0.966972 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 -0.211383 2.213670 1.739421 2 6 0 0.379628 2.178499 0.824644 3 1 0 -0.194676 2.656332 0.031818 4 1 0 1.298149 2.740983 0.981023 5 6 0 0.692287 0.736592 0.471257 6 1 0 1.368154 0.311647 1.214985 7 6 0 -0.579576 -0.120274 0.412845 8 1 0 -0.992537 -0.156974 1.429661 9 6 0 -1.596491 0.384247 -0.544054 10 1 0 -1.238756 0.827251 -1.464450 11 6 0 -3.021776 0.000418 -0.423223 12 1 0 -3.330796 -0.069284 0.621603 13 1 0 -3.202356 -0.985423 -0.870588 14 1 0 -3.674453 0.708005 -0.935058 15 8 0 1.376989 0.781826 -0.778280 16 8 0 2.146355 -0.410802 -0.930899 17 1 0 3.039913 -0.055654 -0.891091 18 8 0 -0.323002 -1.464372 -0.009489 19 8 0 0.607716 -2.074035 0.881221 20 1 0 1.429841 -1.928368 0.393442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8477707 1.3203067 0.9674520 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.6327939318 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.6212547395 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p061.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000758 -0.000307 0.000369 Ang= 0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.835602751 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0057 = 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 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 -0.000017386 -0.000008115 -0.000022626 2 6 -0.000019759 -0.000025501 -0.000006639 3 1 -0.000008210 0.000016246 0.000020389 4 1 0.000033631 0.000007108 0.000001948 5 6 0.000123925 0.000092847 0.000063218 6 1 -0.000003427 -0.000028534 -0.000034256 7 6 -0.000096668 -0.000066389 0.000012076 8 1 -0.000003162 0.000016224 -0.000032757 9 6 -0.000011657 0.000028290 -0.000047365 10 1 0.000019727 -0.000071079 0.000068275 11 6 0.000062594 -0.000001599 -0.000062691 12 1 0.000009061 -0.000026394 -0.000005603 13 1 -0.000031009 0.000002229 0.000073087 14 1 -0.000031867 0.000048525 0.000004798 15 8 -0.000006872 -0.000119155 0.000002230 16 8 -0.000228554 0.000042572 -0.000046370 17 1 0.000074069 0.000013397 -0.000034536 18 8 0.000132057 0.000020603 -0.000056040 19 8 -0.000140230 0.000081380 0.000052905 20 1 0.000143737 -0.000022657 0.000049959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228554 RMS 0.000062159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289218 RMS 0.000064517 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -2.49D-06 DEPred=-2.66D-06 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 3.5676D-01 7.8155D-02 Trust test= 9.36D-01 RLast= 2.61D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00168 0.00399 0.00423 0.00704 0.00878 Eigenvalues --- 0.00984 0.01199 0.01753 0.02951 0.04314 Eigenvalues --- 0.04857 0.05389 0.05569 0.05607 0.05721 Eigenvalues --- 0.07131 0.07262 0.07843 0.08974 0.15514 Eigenvalues --- 0.15919 0.15986 0.16000 0.16003 0.16032 Eigenvalues --- 0.16043 0.16361 0.16767 0.18126 0.19737 Eigenvalues --- 0.20220 0.21422 0.22984 0.27804 0.29331 Eigenvalues --- 0.30062 0.32548 0.33274 0.33580 0.33624 Eigenvalues --- 0.33921 0.33995 0.34126 0.34260 0.34333 Eigenvalues --- 0.34394 0.35044 0.36377 0.37017 0.38142 Eigenvalues --- 0.39041 0.50239 0.52912 0.56274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.60527159D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00497 0.30365 -0.27192 -0.00928 -0.02742 Iteration 1 RMS(Cart)= 0.00552505 RMS(Int)= 0.00001929 Iteration 2 RMS(Cart)= 0.00002975 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05915 -0.00003 0.00006 -0.00002 0.00004 2.05918 R2 2.05861 -0.00003 0.00005 -0.00008 -0.00003 2.05857 R3 2.05670 -0.00003 0.00005 -0.00002 0.00003 2.05673 R4 2.86699 0.00000 -0.00017 -0.00024 -0.00040 2.86659 R5 2.06189 -0.00003 0.00004 -0.00006 -0.00002 2.06186 R6 2.90014 0.00005 -0.00002 0.00055 0.00053 2.90066 R7 2.69391 0.00015 0.00003 0.00023 0.00027 2.69418 R8 2.07509 -0.00003 0.00011 0.00003 0.00014 2.07523 R9 2.80566 0.00000 -0.00008 0.00014 0.00006 2.80572 R10 2.70620 0.00004 -0.00017 -0.00041 -0.00059 2.70562 R11 2.04524 -0.00004 0.00004 -0.00011 -0.00008 2.04516 R12 2.79868 0.00001 -0.00005 0.00005 0.00001 2.79869 R13 2.06319 -0.00001 0.00008 0.00015 0.00024 2.06343 R14 2.07408 -0.00003 0.00005 -0.00006 -0.00001 2.07407 R15 2.06027 -0.00005 0.00001 -0.00022 -0.00021 2.06006 R16 2.69747 0.00014 -0.00025 -0.00003 -0.00028 2.69718 R17 1.81862 -0.00008 0.00014 -0.00007 0.00007 1.81869 R18 2.69330 0.00009 -0.00027 0.00013 -0.00014 2.69316 R19 1.82731 -0.00015 0.00019 0.00002 0.00021 1.82752 A1 1.88692 0.00000 0.00001 -0.00011 -0.00010 1.88682 A2 1.89699 -0.00001 0.00006 -0.00005 0.00002 1.89701 A3 1.91559 0.00001 -0.00008 -0.00004 -0.00012 1.91547 A4 1.89948 0.00000 -0.00003 -0.00011 -0.00014 1.89934 A5 1.93478 -0.00001 0.00010 0.00010 0.00020 1.93499 A6 1.92915 0.00002 -0.00006 0.00020 0.00013 1.92928 A7 1.91669 0.00003 0.00015 -0.00027 -0.00012 1.91657 A8 1.94843 -0.00010 0.00008 0.00036 0.00044 1.94887 A9 1.84730 -0.00009 0.00017 -0.00004 0.00012 1.84742 A10 1.89848 0.00003 -0.00018 0.00020 0.00001 1.89849 A11 1.88842 -0.00003 0.00029 -0.00047 -0.00018 1.88824 A12 1.96319 0.00016 -0.00047 0.00017 -0.00030 1.96290 A13 1.87034 -0.00001 0.00005 -0.00009 -0.00004 1.87030 A14 1.98497 -0.00004 -0.00033 0.00025 -0.00008 1.98489 A15 1.96794 0.00017 -0.00029 0.00027 -0.00002 1.96792 A16 1.92899 0.00001 0.00006 -0.00030 -0.00024 1.92874 A17 1.88504 -0.00007 0.00049 -0.00039 0.00011 1.88514 A18 1.82511 -0.00007 0.00006 0.00022 0.00028 1.82539 A19 2.04969 0.00002 0.00015 0.00047 0.00061 2.05030 A20 2.11591 -0.00006 -0.00024 -0.00088 -0.00112 2.11479 A21 2.08698 0.00003 0.00006 0.00027 0.00033 2.08731 A22 1.94659 0.00000 -0.00005 -0.00023 -0.00028 1.94632 A23 1.93679 -0.00002 0.00003 -0.00009 -0.00006 1.93673 A24 1.94940 0.00001 -0.00004 0.00024 0.00020 1.94960 A25 1.86101 -0.00001 -0.00008 -0.00053 -0.00061 1.86040 A26 1.89786 0.00000 0.00002 -0.00002 0.00000 1.89786 A27 1.86827 0.00002 0.00013 0.00062 0.00074 1.86901 A28 1.90295 0.00029 0.00004 0.00035 0.00038 1.90334 A29 1.75961 -0.00002 0.00017 0.00002 0.00019 1.75979 A30 1.91153 -0.00001 0.00002 0.00017 0.00019 1.91172 A31 1.74723 -0.00009 -0.00039 0.00011 -0.00028 1.74695 D1 -1.17876 -0.00002 -0.00020 -0.00143 -0.00162 -1.18039 D2 0.92837 -0.00003 -0.00028 -0.00112 -0.00140 0.92697 D3 3.06984 0.00005 -0.00070 -0.00072 -0.00142 3.06841 D4 3.02119 -0.00001 -0.00022 -0.00132 -0.00155 3.01964 D5 -1.15487 -0.00003 -0.00030 -0.00102 -0.00132 -1.15619 D6 0.98660 0.00005 -0.00073 -0.00062 -0.00135 0.98526 D7 0.91341 -0.00002 -0.00021 -0.00139 -0.00159 0.91182 D8 3.02055 -0.00003 -0.00029 -0.00108 -0.00137 3.01918 D9 -1.12117 0.00005 -0.00071 -0.00068 -0.00139 -1.12256 D10 -1.14081 0.00000 -0.00203 -0.00090 -0.00292 -1.14374 D11 0.99635 -0.00001 -0.00213 -0.00118 -0.00331 0.99304 D12 3.07054 -0.00001 -0.00250 -0.00052 -0.00302 3.06752 D13 0.97692 -0.00001 -0.00191 -0.00087 -0.00278 0.97413 D14 3.11408 -0.00003 -0.00202 -0.00115 -0.00317 3.11091 D15 -1.09492 -0.00002 -0.00238 -0.00049 -0.00288 -1.09780 D16 3.06863 0.00008 -0.00197 -0.00121 -0.00318 3.06545 D17 -1.07739 0.00006 -0.00208 -0.00150 -0.00357 -1.08096 D18 0.99679 0.00007 -0.00244 -0.00084 -0.00328 0.99351 D19 2.75126 -0.00004 0.00033 -0.00371 -0.00338 2.74789 D20 0.69766 -0.00001 -0.00007 -0.00314 -0.00322 0.69445 D21 -1.39987 -0.00013 0.00026 -0.00319 -0.00293 -1.40280 D22 0.63199 0.00004 -0.00157 -0.00574 -0.00731 0.62468 D23 -2.77406 0.00004 -0.00170 -0.00629 -0.00799 -2.78204 D24 2.73651 0.00001 -0.00169 -0.00590 -0.00759 2.72892 D25 -0.66954 0.00002 -0.00182 -0.00645 -0.00827 -0.67781 D26 -1.52215 -0.00010 -0.00105 -0.00638 -0.00743 -1.52958 D27 1.35499 -0.00010 -0.00119 -0.00693 -0.00811 1.34688 D28 1.01931 0.00006 0.00012 -0.00066 -0.00054 1.01876 D29 -1.04394 0.00001 -0.00009 -0.00046 -0.00055 -1.04449 D30 -3.09878 0.00007 -0.00042 -0.00004 -0.00047 -3.09925 D31 0.64643 0.00003 0.00216 0.01211 0.01427 0.66071 D32 -1.42576 0.00006 0.00228 0.01298 0.01526 -1.41051 D33 2.77422 0.00003 0.00212 0.01210 0.01422 2.78844 D34 -2.76516 0.00003 0.00204 0.01158 0.01362 -2.75154 D35 1.44583 0.00006 0.00216 0.01244 0.01460 1.46043 D36 -0.63737 0.00003 0.00200 0.01156 0.01356 -0.62381 D37 -1.96918 -0.00006 -0.00131 -0.00115 -0.00246 -1.97165 D38 -1.67992 0.00004 0.00072 0.00259 0.00332 -1.67660 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.022908 0.001800 NO RMS Displacement 0.005522 0.001200 NO Predicted change in Energy=-2.708062D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.204369 -2.222136 1.724484 2 6 0 -0.381265 -2.183680 0.806364 3 1 0 0.197777 -2.658672 0.015304 4 1 0 -1.300595 -2.746914 0.955234 5 6 0 -0.691881 -0.740672 0.456604 6 1 0 -1.373428 -0.319163 1.197080 7 6 0 0.579898 0.117574 0.410654 8 1 0 0.983913 0.153021 1.431184 9 6 0 1.605759 -0.384932 -0.537767 10 1 0 1.257063 -0.833502 -1.458889 11 6 0 3.027577 0.008861 -0.408433 12 1 0 3.332339 0.070838 0.638259 13 1 0 3.201620 1.000774 -0.844815 14 1 0 3.687596 -0.688470 -0.924671 15 8 0 -1.367596 -0.780928 -0.798146 16 8 0 -2.139885 0.409744 -0.949859 17 1 0 -3.032539 0.051196 -0.920844 18 8 0 0.325861 1.461776 -0.011833 19 8 0 -0.613703 2.069222 0.870948 20 1 0 -1.431433 1.920566 0.376510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089674 0.000000 3 H 1.764059 1.089350 0.000000 4 H 1.769761 1.088376 1.770981 0.000000 5 C 2.146047 1.516934 2.159853 2.155034 0.000000 6 H 2.527628 2.147899 3.055910 2.440854 1.091092 7 C 2.709504 2.525112 2.830170 3.469599 1.534965 8 H 2.516959 2.777460 3.244741 3.722248 2.134661 9 C 3.233726 2.998407 2.730970 4.031737 2.528729 10 H 3.629095 3.104588 2.574214 4.003842 2.734248 11 C 4.182963 4.231214 3.911912 5.309139 3.891588 12 H 4.027630 4.347639 4.202830 5.431784 4.109244 13 H 5.096268 5.069931 4.811904 6.128236 4.459335 14 H 4.637135 4.667736 4.116319 5.714305 4.592435 15 O 3.303303 2.348407 2.576434 2.635134 1.425697 16 O 4.424300 3.592063 3.976353 3.781306 2.323427 17 H 4.758505 3.873910 4.319109 3.787970 2.828975 18 O 4.074403 3.802476 4.122528 4.614505 2.471034 19 O 4.451237 4.259739 4.872742 4.865603 2.841354 20 H 4.653478 4.258223 4.873830 4.705041 2.763248 6 7 8 9 10 6 H 0.000000 7 C 2.150509 0.000000 8 H 2.415537 1.098165 0.000000 9 C 3.448126 1.484724 2.133741 0.000000 10 H 3.773354 2.204152 3.066000 1.082252 0.000000 11 C 4.696182 2.583381 2.753459 1.481002 2.224355 12 H 4.754853 2.762231 2.480038 2.138187 3.085876 13 H 5.180988 3.038037 3.288932 2.135704 2.742801 14 H 5.500198 3.477152 3.683485 2.139130 2.492772 15 O 2.047972 2.461958 3.372205 3.010888 2.707060 16 O 2.393347 3.055091 3.936164 3.851127 3.652948 17 H 2.715772 3.850584 4.655566 4.674480 4.412807 18 O 2.742408 1.431750 2.056252 2.307612 2.868694 19 O 2.527435 2.333556 2.556965 3.596298 4.165778 20 H 2.386019 2.701370 3.173397 3.921194 4.263987 11 12 13 14 15 11 C 0.000000 12 H 1.091918 0.000000 13 H 1.097548 1.755385 0.000000 14 H 1.090137 1.773558 1.759573 0.000000 15 O 4.482542 4.987800 4.904525 5.057620 0.000000 16 O 5.211192 5.708083 5.375130 5.930113 1.427288 17 H 6.081888 6.553080 6.306522 6.760720 1.865348 18 O 3.093141 3.375831 3.029252 4.093665 2.918186 19 O 4.375023 4.429326 4.317651 5.415744 3.387859 20 H 4.914624 5.116984 4.878814 5.891061 2.946518 16 17 18 19 20 16 O 0.000000 17 H 0.962408 0.000000 18 O 2.840171 3.754316 0.000000 19 O 2.898006 3.624047 1.425158 0.000000 20 H 2.131606 2.782304 1.857251 0.967083 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 -0.206607 2.218607 1.734452 2 6 0 0.385772 2.179626 0.820692 3 1 0 -0.185596 2.658067 0.026138 4 1 0 1.305973 2.739285 0.977451 5 6 0 0.693824 0.736113 0.470746 6 1 0 1.368267 0.310873 1.215581 7 6 0 -0.580647 -0.117463 0.413738 8 1 0 -0.992448 -0.153215 1.431140 9 6 0 -1.597536 0.390374 -0.541480 10 1 0 -1.240315 0.839274 -1.459169 11 6 0 -3.021692 0.001486 -0.423523 12 1 0 -3.334535 -0.061199 0.620740 13 1 0 -3.196009 -0.989039 -0.862938 14 1 0 -3.675302 0.702081 -0.943482 15 8 0 1.379095 0.776100 -0.778820 16 8 0 2.148223 -0.417084 -0.926813 17 1 0 3.041915 -0.061806 -0.890465 18 8 0 -0.328269 -1.461840 -0.009185 19 8 0 0.602443 -2.074191 0.879564 20 1 0 1.424396 -1.927631 0.391545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8499941 1.3202408 0.9669394 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.6656944186 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.6541540601 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p061.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000532 0.000093 0.001001 Ang= 0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -497.835605303 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0057 = 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 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 -0.000020289 -0.000021784 -0.000024728 2 6 0.000028680 -0.000110132 0.000043041 3 1 -0.000002282 0.000018354 0.000020300 4 1 0.000037089 0.000023524 0.000002464 5 6 0.000103533 0.000256838 0.000022500 6 1 0.000001373 -0.000013221 -0.000048689 7 6 -0.000174995 -0.000277111 0.000075180 8 1 -0.000014145 0.000016931 -0.000032812 9 6 0.000010898 0.000077455 -0.000063096 10 1 0.000009454 -0.000043273 0.000047212 11 6 0.000082019 -0.000015935 -0.000039577 12 1 0.000003587 -0.000023664 -0.000014105 13 1 -0.000030254 -0.000007958 0.000058183 14 1 -0.000028587 0.000045838 0.000011339 15 8 0.000038488 -0.000242003 0.000008936 16 8 -0.000250913 0.000087839 -0.000083641 17 1 0.000129992 0.000041336 0.000000674 18 8 0.000099442 0.000093940 -0.000148785 19 8 -0.000187975 0.000056986 0.000050439 20 1 0.000164882 0.000036040 0.000115164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277111 RMS 0.000093497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205379 RMS 0.000067972 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -2.55D-06 DEPred=-2.71D-06 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 3.5676D-01 1.2535D-01 Trust test= 9.42D-01 RLast= 4.18D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00101 0.00399 0.00425 0.00740 0.00891 Eigenvalues --- 0.00992 0.01598 0.01854 0.03096 0.04307 Eigenvalues --- 0.04894 0.05526 0.05591 0.05639 0.05728 Eigenvalues --- 0.07131 0.07252 0.07826 0.08830 0.15524 Eigenvalues --- 0.15878 0.15985 0.16001 0.16011 0.16028 Eigenvalues --- 0.16054 0.16382 0.16818 0.17980 0.19826 Eigenvalues --- 0.20397 0.21500 0.22478 0.27930 0.29847 Eigenvalues --- 0.30371 0.32550 0.33283 0.33515 0.33590 Eigenvalues --- 0.33908 0.34028 0.34148 0.34210 0.34317 Eigenvalues --- 0.34430 0.35058 0.36147 0.37154 0.38380 Eigenvalues --- 0.39638 0.45229 0.52711 0.55491 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.78007641D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41615 -0.01781 -0.38729 0.04826 -0.05931 Iteration 1 RMS(Cart)= 0.00707680 RMS(Int)= 0.00004113 Iteration 2 RMS(Cart)= 0.00004881 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 -0.00003 0.00002 -0.00003 -0.00001 2.05918 R2 2.05857 -0.00002 -0.00004 0.00000 -0.00003 2.05854 R3 2.05673 -0.00004 0.00002 -0.00009 -0.00006 2.05667 R4 2.86659 0.00010 -0.00041 0.00039 -0.00002 2.86657 R5 2.06186 -0.00004 -0.00003 -0.00008 -0.00011 2.06175 R6 2.90066 -0.00008 0.00032 -0.00064 -0.00032 2.90034 R7 2.69418 0.00011 0.00016 0.00019 0.00034 2.69452 R8 2.07523 -0.00003 0.00008 0.00000 0.00008 2.07531 R9 2.80572 0.00002 -0.00006 0.00014 0.00008 2.80580 R10 2.70562 0.00016 -0.00043 0.00031 -0.00012 2.70550 R11 2.04516 -0.00002 -0.00005 -0.00006 -0.00012 2.04504 R12 2.79869 0.00003 -0.00007 0.00017 0.00010 2.79879 R13 2.06343 -0.00001 0.00015 0.00011 0.00026 2.06369 R14 2.07407 -0.00004 -0.00002 -0.00006 -0.00008 2.07398 R15 2.06006 -0.00005 -0.00014 -0.00021 -0.00035 2.05971 R16 2.69718 0.00018 -0.00019 0.00053 0.00035 2.69753 R17 1.81869 -0.00014 0.00004 -0.00014 -0.00011 1.81858 R18 2.69316 0.00016 0.00001 0.00039 0.00040 2.69356 R19 1.82752 -0.00021 0.00021 -0.00034 -0.00013 1.82739 A1 1.88682 -0.00001 -0.00004 -0.00013 -0.00016 1.88665 A2 1.89701 -0.00002 0.00006 -0.00011 -0.00006 1.89695 A3 1.91547 0.00003 -0.00017 0.00035 0.00018 1.91565 A4 1.89934 0.00001 -0.00006 -0.00003 -0.00009 1.89926 A5 1.93499 -0.00001 0.00018 -0.00008 0.00010 1.93508 A6 1.92928 0.00000 0.00004 -0.00001 0.00003 1.92931 A7 1.91657 0.00003 -0.00006 0.00028 0.00022 1.91679 A8 1.94887 -0.00009 0.00037 -0.00014 0.00023 1.94910 A9 1.84742 -0.00009 -0.00006 0.00019 0.00013 1.84756 A10 1.89849 0.00001 0.00001 -0.00006 -0.00005 1.89844 A11 1.88824 -0.00001 0.00002 -0.00026 -0.00025 1.88799 A12 1.96290 0.00014 -0.00029 0.00000 -0.00029 1.96261 A13 1.87030 -0.00001 0.00002 -0.00003 -0.00002 1.87028 A14 1.98489 -0.00001 -0.00009 0.00026 0.00018 1.98506 A15 1.96792 0.00016 -0.00010 0.00020 0.00010 1.96802 A16 1.92874 0.00001 -0.00006 -0.00014 -0.00020 1.92854 A17 1.88514 -0.00007 0.00008 -0.00019 -0.00011 1.88504 A18 1.82539 -0.00008 0.00015 -0.00012 0.00003 1.82542 A19 2.05030 0.00000 0.00042 0.00029 0.00071 2.05102 A20 2.11479 -0.00003 -0.00077 -0.00056 -0.00133 2.11346 A21 2.08731 0.00003 0.00018 0.00047 0.00064 2.08796 A22 1.94632 0.00000 -0.00020 -0.00013 -0.00033 1.94599 A23 1.93673 -0.00002 -0.00003 -0.00017 -0.00020 1.93652 A24 1.94960 0.00001 0.00008 0.00022 0.00030 1.94990 A25 1.86040 0.00000 -0.00037 -0.00039 -0.00077 1.85963 A26 1.89786 -0.00001 0.00002 -0.00004 -0.00002 1.89784 A27 1.86901 0.00002 0.00051 0.00051 0.00103 1.87004 A28 1.90334 0.00019 -0.00007 -0.00006 -0.00013 1.90320 A29 1.75979 -0.00002 -0.00023 0.00013 -0.00010 1.75969 A30 1.91172 -0.00003 0.00001 -0.00024 -0.00023 1.91149 A31 1.74695 0.00003 -0.00038 0.00026 -0.00012 1.74683 D1 -1.18039 0.00000 -0.00139 0.00048 -0.00091 -1.18130 D2 0.92697 -0.00003 -0.00116 0.00050 -0.00067 0.92630 D3 3.06841 0.00004 -0.00134 0.00054 -0.00080 3.06762 D4 3.01964 0.00000 -0.00134 0.00046 -0.00088 3.01876 D5 -1.15619 -0.00003 -0.00112 0.00048 -0.00063 -1.15682 D6 0.98526 0.00004 -0.00129 0.00053 -0.00077 0.98449 D7 0.91182 0.00000 -0.00140 0.00055 -0.00085 0.91097 D8 3.01918 -0.00003 -0.00118 0.00057 -0.00061 3.01857 D9 -1.12256 0.00004 -0.00136 0.00062 -0.00074 -1.12330 D10 -1.14374 0.00002 0.00084 0.00017 0.00101 -1.14272 D11 0.99304 0.00002 0.00072 0.00014 0.00086 0.99390 D12 3.06752 0.00002 0.00079 0.00031 0.00110 3.06862 D13 0.97413 0.00001 0.00102 0.00039 0.00141 0.97554 D14 3.11091 0.00001 0.00089 0.00036 0.00125 3.11216 D15 -1.09780 0.00001 0.00096 0.00053 0.00149 -1.09631 D16 3.06545 0.00010 0.00086 0.00002 0.00088 3.06632 D17 -1.08096 0.00009 0.00074 -0.00001 0.00073 -1.08023 D18 0.99351 0.00010 0.00080 0.00016 0.00097 0.99448 D19 2.74789 0.00002 -0.00178 0.00198 0.00020 2.74809 D20 0.69445 0.00003 -0.00168 0.00168 0.00000 0.69445 D21 -1.40280 -0.00006 -0.00153 0.00193 0.00040 -1.40240 D22 0.62468 0.00005 -0.00486 -0.00361 -0.00847 0.61621 D23 -2.78204 0.00006 -0.00552 -0.00271 -0.00823 -2.79028 D24 2.72892 0.00003 -0.00494 -0.00357 -0.00852 2.72040 D25 -0.67781 0.00004 -0.00561 -0.00267 -0.00828 -0.68609 D26 -1.52958 -0.00009 -0.00479 -0.00393 -0.00872 -1.53830 D27 1.34688 -0.00008 -0.00546 -0.00302 -0.00848 1.33839 D28 1.01876 0.00010 0.00025 0.00207 0.00231 1.02108 D29 -1.04449 0.00007 0.00023 0.00211 0.00235 -1.04215 D30 -3.09925 0.00013 0.00019 0.00242 0.00261 -3.09664 D31 0.66071 0.00002 0.00943 0.00936 0.01879 0.67950 D32 -1.41051 0.00004 0.01005 0.01006 0.02011 -1.39040 D33 2.78844 0.00002 0.00937 0.00938 0.01875 2.80719 D34 -2.75154 0.00003 0.00878 0.01026 0.01904 -2.73251 D35 1.46043 0.00005 0.00940 0.01095 0.02035 1.48078 D36 -0.62381 0.00003 0.00872 0.01027 0.01899 -0.60482 D37 -1.97165 0.00001 0.00245 -0.00194 0.00051 -1.97114 D38 -1.67660 0.00000 -0.00227 0.00122 -0.00105 -1.67765 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.027692 0.001800 NO RMS Displacement 0.007077 0.001200 NO Predicted change in Energy=-2.283242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.200725 -2.222398 1.727332 2 6 0 -0.384194 -2.184295 0.808747 3 1 0 0.194701 -2.661491 0.018931 4 1 0 -1.304450 -2.745904 0.957785 5 6 0 -0.692339 -0.741371 0.456501 6 1 0 -1.374454 -0.317746 1.195154 7 6 0 0.580352 0.115237 0.410958 8 1 0 0.983660 0.150827 1.431810 9 6 0 1.606580 -0.389009 -0.536206 10 1 0 1.258807 -0.845197 -1.453856 11 6 0 3.026570 0.012673 -0.410492 12 1 0 3.336817 0.064157 0.635302 13 1 0 3.191017 1.011355 -0.834881 14 1 0 3.688239 -0.673817 -0.938620 15 8 0 -1.366357 -0.782298 -0.799346 16 8 0 -2.136562 0.409605 -0.953695 17 1 0 -3.029766 0.052555 -0.924996 18 8 0 0.328359 1.459479 -0.012411 19 8 0 -0.608873 2.069422 0.871470 20 1 0 -1.427386 1.922719 0.377880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089670 0.000000 3 H 1.763936 1.089332 0.000000 4 H 1.769693 1.088342 1.770883 0.000000 5 C 2.146163 1.516924 2.159900 2.155022 0.000000 6 H 2.528261 2.148006 3.055960 2.440737 1.091031 7 C 2.709518 2.525160 2.830659 3.469528 1.534794 8 H 2.516449 2.777054 3.244660 3.721720 2.134530 9 C 3.234400 2.999189 2.732354 4.032501 2.528765 10 H 3.624386 3.100324 2.569115 3.999874 2.732621 11 C 4.189418 4.236334 3.918551 5.314101 3.892370 12 H 4.031865 4.351040 4.204993 5.435237 4.112778 13 H 5.095481 5.069105 4.816296 6.126979 4.451984 14 H 4.654906 4.681832 4.131896 5.728599 4.597868 15 O 3.303594 2.348660 2.576402 2.635734 1.425877 16 O 4.424732 3.592396 3.976483 3.781985 2.323613 17 H 4.758815 3.874069 4.319054 3.788529 2.828854 18 O 4.074213 3.802515 4.123257 4.614391 2.470920 19 O 4.450580 4.260108 4.873817 4.866071 2.842486 20 H 4.653360 4.259279 4.875961 4.706107 2.764752 6 7 8 9 10 6 H 0.000000 7 C 2.150280 0.000000 8 H 2.415837 1.098209 0.000000 9 C 3.448079 1.484765 2.133667 0.000000 10 H 3.772205 2.204601 3.065100 1.082190 0.000000 11 C 4.696412 2.582495 2.754386 1.481054 2.224754 12 H 4.759765 2.766051 2.485817 2.138109 3.083769 13 H 5.170210 3.028318 3.278844 2.135571 2.750154 14 H 5.505510 3.478926 3.689678 2.139242 2.489373 15 O 2.047903 2.461723 3.372145 3.010361 2.706257 16 O 2.393198 3.054595 3.936163 3.850090 3.654206 17 H 2.715182 3.849890 4.655296 4.673525 4.413333 18 O 2.741590 1.431688 2.056153 2.307622 2.873157 19 O 2.527737 2.333488 2.555611 3.596340 4.170177 20 H 2.385460 2.701684 3.172304 3.922319 4.269924 11 12 13 14 15 11 C 0.000000 12 H 1.092058 0.000000 13 H 1.097504 1.754958 0.000000 14 H 1.089951 1.773509 1.760056 0.000000 15 O 4.481182 4.989444 4.897766 5.057678 0.000000 16 O 5.206779 5.709827 5.362771 5.924722 1.427470 17 H 6.078281 6.555001 6.294883 6.757173 1.865394 18 O 3.087403 3.378946 3.011989 4.086271 2.918372 19 O 4.369221 4.432306 4.297709 5.409894 3.390828 20 H 4.909942 5.120366 4.861174 5.885982 2.950712 16 17 18 19 20 16 O 0.000000 17 H 0.962353 0.000000 18 O 2.839734 3.753566 0.000000 19 O 2.901732 3.627088 1.425370 0.000000 20 H 2.136711 2.786148 1.857299 0.967015 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 -0.194178 2.220126 1.736159 2 6 0 0.397479 2.178717 0.822043 3 1 0 -0.171861 2.660919 0.028332 4 1 0 1.320617 2.733471 0.978737 5 6 0 0.697835 0.733955 0.470607 6 1 0 1.371171 0.304626 1.214007 7 6 0 -0.580654 -0.113335 0.414386 8 1 0 -0.992029 -0.147041 1.432078 9 6 0 -1.595899 0.399327 -0.540068 10 1 0 -1.237795 0.853918 -1.454532 11 6 0 -3.019689 0.007846 -0.425675 12 1 0 -3.338316 -0.042456 0.617654 13 1 0 -3.188121 -0.989178 -0.852392 14 1 0 -3.672287 0.699668 -0.958115 15 8 0 1.381746 0.771272 -0.779993 16 8 0 2.144440 -0.426038 -0.929724 17 1 0 3.039966 -0.075517 -0.893795 18 8 0 -0.335185 -1.458938 -0.008494 19 8 0 0.590787 -2.076582 0.881882 20 1 0 1.414106 -1.935324 0.394738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8481644 1.3207710 0.9675486 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.6603018210 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.6487599778 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p061.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000219 -0.000049 0.002000 Ang= 0.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -497.835608286 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0057 = 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 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 -0.000026218 -0.000003047 -0.000017772 2 6 0.000036861 -0.000111404 0.000041033 3 1 0.000000739 0.000023390 0.000006031 4 1 0.000017309 0.000014768 -0.000000526 5 6 0.000065736 0.000295059 -0.000112356 6 1 -0.000015818 -0.000021208 0.000001044 7 6 -0.000126019 -0.000332447 0.000085428 8 1 -0.000008914 0.000044171 -0.000029648 9 6 0.000042078 0.000088587 -0.000062484 10 1 -0.000002840 -0.000015335 0.000030491 11 6 0.000050072 -0.000027610 -0.000011204 12 1 0.000002005 -0.000018992 -0.000007347 13 1 -0.000017251 -0.000005264 0.000031638 14 1 -0.000014957 0.000027328 0.000007447 15 8 0.000003972 -0.000182476 0.000078500 16 8 -0.000124013 0.000045378 -0.000019537 17 1 0.000074203 0.000007699 -0.000006455 18 8 0.000029861 0.000165336 -0.000036732 19 8 -0.000103117 -0.000031490 -0.000053333 20 1 0.000116311 0.000037557 0.000075782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332447 RMS 0.000082399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157875 RMS 0.000047415 Search for a local minimum. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -2.98D-06 DEPred=-2.28D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 5.21D-02 DXNew= 3.5676D-01 1.5635D-01 Trust test= 1.31D+00 RLast= 5.21D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 1 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00080 0.00398 0.00423 0.00752 0.00929 Eigenvalues --- 0.01015 0.01620 0.01826 0.03032 0.04323 Eigenvalues --- 0.04884 0.05452 0.05600 0.05651 0.05727 Eigenvalues --- 0.07130 0.07256 0.07894 0.08790 0.15542 Eigenvalues --- 0.15862 0.15994 0.16002 0.16005 0.16036 Eigenvalues --- 0.16080 0.16458 0.17045 0.18104 0.19700 Eigenvalues --- 0.20638 0.21750 0.21818 0.27915 0.29682 Eigenvalues --- 0.30425 0.32478 0.33276 0.33513 0.33606 Eigenvalues --- 0.33896 0.34054 0.34198 0.34271 0.34312 Eigenvalues --- 0.34494 0.35109 0.36464 0.37110 0.38787 Eigenvalues --- 0.40359 0.47882 0.53047 0.54558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.47577955D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54593 -0.41768 -0.26013 -0.02223 0.15411 Iteration 1 RMS(Cart)= 0.00543899 RMS(Int)= 0.00003058 Iteration 2 RMS(Cart)= 0.00003198 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 -0.00003 -0.00002 -0.00005 -0.00007 2.05911 R2 2.05854 -0.00001 -0.00003 -0.00002 -0.00005 2.05849 R3 2.05667 -0.00002 -0.00005 -0.00002 -0.00007 2.05660 R4 2.86657 0.00008 0.00005 0.00011 0.00016 2.86673 R5 2.06175 0.00000 -0.00006 0.00002 -0.00005 2.06170 R6 2.90034 -0.00007 -0.00016 -0.00038 -0.00054 2.89980 R7 2.69452 -0.00002 0.00021 -0.00021 0.00001 2.69453 R8 2.07531 -0.00003 0.00001 -0.00002 -0.00001 2.07530 R9 2.80580 0.00004 0.00007 0.00003 0.00011 2.80590 R10 2.70550 0.00016 0.00002 0.00024 0.00025 2.70575 R11 2.04504 -0.00002 -0.00007 -0.00005 -0.00012 2.04492 R12 2.79879 0.00001 0.00009 -0.00006 0.00004 2.79882 R13 2.06369 -0.00001 0.00013 0.00005 0.00018 2.06387 R14 2.07398 -0.00002 -0.00006 -0.00003 -0.00009 2.07389 R15 2.05971 -0.00003 -0.00020 -0.00009 -0.00029 2.05942 R16 2.69753 0.00008 0.00033 0.00003 0.00035 2.69788 R17 1.81858 -0.00007 -0.00009 -0.00003 -0.00012 1.81846 R18 2.69356 0.00001 0.00035 -0.00016 0.00019 2.69375 R19 1.82739 -0.00015 -0.00014 -0.00009 -0.00024 1.82716 A1 1.88665 0.00001 -0.00009 0.00011 0.00001 1.88667 A2 1.89695 0.00000 -0.00006 0.00004 -0.00002 1.89693 A3 1.91565 0.00001 0.00011 0.00002 0.00012 1.91577 A4 1.89926 0.00001 -0.00004 0.00008 0.00004 1.89930 A5 1.93508 -0.00002 0.00002 -0.00012 -0.00010 1.93499 A6 1.92931 0.00000 0.00005 -0.00011 -0.00006 1.92925 A7 1.91679 0.00002 0.00006 -0.00015 -0.00009 1.91670 A8 1.94910 -0.00009 0.00004 -0.00024 -0.00020 1.94890 A9 1.84756 -0.00008 -0.00010 -0.00012 -0.00022 1.84733 A10 1.89844 0.00001 0.00009 0.00004 0.00013 1.89857 A11 1.88799 -0.00002 -0.00022 0.00009 -0.00013 1.88786 A12 1.96261 0.00016 0.00012 0.00038 0.00050 1.96311 A13 1.87028 -0.00003 -0.00003 -0.00009 -0.00012 1.87016 A14 1.98506 0.00003 0.00023 0.00029 0.00052 1.98558 A15 1.96802 0.00010 0.00024 -0.00006 0.00018 1.96820 A16 1.92854 0.00001 -0.00015 0.00012 -0.00003 1.92851 A17 1.88504 -0.00005 -0.00027 -0.00019 -0.00047 1.88457 A18 1.82542 -0.00007 -0.00005 -0.00008 -0.00013 1.82529 A19 2.05102 -0.00002 0.00035 0.00011 0.00045 2.05147 A20 2.11346 0.00001 -0.00067 -0.00012 -0.00078 2.11268 A21 2.08796 0.00002 0.00035 0.00032 0.00067 2.08863 A22 1.94599 0.00000 -0.00016 -0.00013 -0.00029 1.94570 A23 1.93652 -0.00001 -0.00013 -0.00002 -0.00015 1.93638 A24 1.94990 0.00001 0.00018 0.00002 0.00021 1.95010 A25 1.85963 0.00000 -0.00041 -0.00009 -0.00050 1.85913 A26 1.89784 0.00000 -0.00002 -0.00003 -0.00005 1.89779 A27 1.87004 0.00001 0.00054 0.00025 0.00079 1.87083 A28 1.90320 0.00006 -0.00010 -0.00014 -0.00024 1.90297 A29 1.75969 -0.00003 -0.00027 0.00006 -0.00020 1.75949 A30 1.91149 -0.00002 -0.00022 -0.00005 -0.00027 1.91122 A31 1.74683 0.00002 -0.00010 0.00014 0.00003 1.74686 D1 -1.18130 0.00000 -0.00042 0.00091 0.00049 -1.18080 D2 0.92630 -0.00003 -0.00023 0.00070 0.00046 0.92677 D3 3.06762 0.00005 -0.00013 0.00094 0.00081 3.06843 D4 3.01876 -0.00001 -0.00039 0.00084 0.00046 3.01922 D5 -1.15682 -0.00003 -0.00020 0.00063 0.00043 -1.15640 D6 0.98449 0.00005 -0.00010 0.00088 0.00078 0.98527 D7 0.91097 -0.00001 -0.00039 0.00090 0.00051 0.91148 D8 3.01857 -0.00003 -0.00021 0.00069 0.00048 3.01905 D9 -1.12330 0.00005 -0.00011 0.00093 0.00083 -1.12248 D10 -1.14272 0.00000 0.00129 0.00077 0.00206 -1.14067 D11 0.99390 0.00001 0.00122 0.00104 0.00227 0.99617 D12 3.06862 0.00001 0.00150 0.00110 0.00260 3.07122 D13 0.97554 -0.00002 0.00145 0.00046 0.00191 0.97745 D14 3.11216 -0.00001 0.00139 0.00073 0.00211 3.11428 D15 -1.09631 -0.00001 0.00166 0.00079 0.00245 -1.09386 D16 3.06632 0.00006 0.00131 0.00083 0.00214 3.06847 D17 -1.08023 0.00007 0.00125 0.00110 0.00235 -1.07789 D18 0.99448 0.00007 0.00152 0.00116 0.00269 0.99717 D19 2.74809 0.00000 -0.00065 0.00080 0.00015 2.74824 D20 0.69445 0.00003 -0.00055 0.00099 0.00044 0.69488 D21 -1.40240 -0.00007 -0.00059 0.00065 0.00006 -1.40234 D22 0.61621 0.00004 -0.00428 0.00003 -0.00425 0.61197 D23 -2.79028 0.00006 -0.00407 0.00138 -0.00270 -2.79298 D24 2.72040 0.00004 -0.00426 0.00020 -0.00407 2.71634 D25 -0.68609 0.00005 -0.00406 0.00154 -0.00252 -0.68861 D26 -1.53830 -0.00005 -0.00468 -0.00002 -0.00470 -1.54300 D27 1.33839 -0.00004 -0.00448 0.00133 -0.00315 1.33524 D28 1.02108 0.00001 0.00126 -0.00145 -0.00019 1.02088 D29 -1.04215 0.00001 0.00133 -0.00118 0.00015 -1.04200 D30 -3.09664 0.00006 0.00165 -0.00119 0.00047 -3.09617 D31 0.67950 0.00001 0.01000 0.00390 0.01390 0.69341 D32 -1.39040 0.00002 0.01071 0.00410 0.01482 -1.37558 D33 2.80719 0.00001 0.00999 0.00379 0.01378 2.82097 D34 -2.73251 0.00002 0.01020 0.00524 0.01545 -2.71706 D35 1.48078 0.00003 0.01092 0.00545 0.01636 1.49714 D36 -0.60482 0.00002 0.01020 0.00513 0.01532 -0.58949 D37 -1.97114 -0.00001 -0.00029 -0.00245 -0.00274 -1.97388 D38 -1.67765 -0.00002 -0.00076 -0.00093 -0.00169 -1.67934 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.022955 0.001800 NO RMS Displacement 0.005439 0.001200 NO Predicted change in Energy=-1.191394D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.198089 -2.220942 1.730784 2 6 0 -0.385537 -2.183876 0.811378 3 1 0 0.194162 -2.662510 0.023057 4 1 0 -1.306273 -2.744737 0.960007 5 6 0 -0.692517 -0.741283 0.456413 6 1 0 -1.375029 -0.316104 1.193770 7 6 0 0.580650 0.114093 0.410702 8 1 0 0.984067 0.149210 1.431522 9 6 0 1.606674 -0.390244 -0.536721 10 1 0 1.259083 -0.849556 -1.452807 11 6 0 3.026027 0.014045 -0.411967 12 1 0 3.340161 0.053774 0.633279 13 1 0 3.185518 1.018572 -0.824151 14 1 0 3.687585 -0.663964 -0.950768 15 8 0 -1.365790 -0.784264 -0.799770 16 8 0 -2.135058 0.408129 -0.956712 17 1 0 -3.028386 0.051382 -0.930368 18 8 0 0.329842 1.458947 -0.011879 19 8 0 -0.606660 2.069022 0.872847 20 1 0 -1.425163 1.924811 0.378750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089634 0.000000 3 H 1.763896 1.089308 0.000000 4 H 1.769623 1.088306 1.770860 0.000000 5 C 2.146297 1.517007 2.159887 2.155025 0.000000 6 H 2.528140 2.147997 3.055905 2.440826 1.091007 7 C 2.709495 2.524821 2.830047 3.469168 1.534507 8 H 2.514944 2.775552 3.242452 3.720608 2.134186 9 C 3.236842 3.000565 2.733447 4.033497 2.528996 10 H 3.625143 3.100277 2.568858 3.999305 2.732323 11 C 4.193303 4.238656 3.920798 5.316204 3.892579 12 H 4.031311 4.349669 4.200937 5.433946 4.114108 13 H 5.093809 5.067847 4.818334 6.125513 4.447032 14 H 4.668135 4.691014 4.140836 5.737534 4.601242 15 O 3.303553 2.348532 2.576490 2.635111 1.425882 16 O 4.424729 3.592416 3.976687 3.781701 2.323574 17 H 4.759762 3.874882 4.319612 3.789126 2.829800 18 O 4.073797 3.802588 4.123838 4.614368 2.470936 19 O 4.448311 4.259086 4.873485 4.865114 2.842289 20 H 4.652979 4.260199 4.877730 4.707088 2.766019 6 7 8 9 10 6 H 0.000000 7 C 2.150104 0.000000 8 H 2.416274 1.098204 0.000000 9 C 3.448282 1.484821 2.133690 0.000000 10 H 3.771935 2.204895 3.064723 1.082128 0.000000 11 C 4.696455 2.581988 2.754328 1.481073 2.225140 12 H 4.762770 2.769129 2.489473 2.137996 3.081987 13 H 5.162554 3.021305 3.269593 2.135446 2.756132 14 H 5.509094 3.480232 3.693990 2.139287 2.486786 15 O 2.047794 2.461893 3.372220 3.009981 2.705676 16 O 2.393059 3.054726 3.936959 3.848942 3.653503 17 H 2.716726 3.850656 4.657025 4.672662 4.412146 18 O 2.740617 1.431821 2.055925 2.307654 2.875579 19 O 2.526304 2.333458 2.555036 3.596348 4.172261 20 H 2.385052 2.702407 3.172614 3.922958 4.272809 11 12 13 14 15 11 C 0.000000 12 H 1.092152 0.000000 13 H 1.097455 1.754666 0.000000 14 H 1.089798 1.773430 1.760406 0.000000 15 O 4.480597 4.990181 4.895428 5.057061 0.000000 16 O 5.204696 5.712413 5.357122 5.920523 1.427658 17 H 6.076682 6.557697 6.289622 6.753992 1.865365 18 O 3.085001 3.384193 3.001434 4.081997 2.920262 19 O 4.366932 4.438019 4.285307 5.406969 3.393400 20 H 4.908091 5.125805 4.850425 5.882989 2.954915 16 17 18 19 20 16 O 0.000000 17 H 0.962287 0.000000 18 O 2.841243 3.755337 0.000000 19 O 2.905487 3.631421 1.425470 0.000000 20 H 2.141900 2.791747 1.857326 0.966890 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 -0.186153 2.218785 1.739545 2 6 0 0.404185 2.176982 0.824637 3 1 0 -0.164801 2.661861 0.032337 4 1 0 1.329062 2.728876 0.980930 5 6 0 0.700101 0.731846 0.470625 6 1 0 1.372797 0.299483 1.212810 7 6 0 -0.580790 -0.111274 0.414234 8 1 0 -0.992406 -0.143468 1.431872 9 6 0 -1.594590 0.403721 -0.540586 10 1 0 -1.235552 0.860528 -1.453505 11 6 0 -3.018664 0.012910 -0.427200 12 1 0 -3.341236 -0.024772 0.615548 13 1 0 -3.184555 -0.989668 -0.841599 14 1 0 -3.669526 0.697708 -0.970423 15 8 0 1.383448 0.769538 -0.780277 16 8 0 2.142479 -0.430013 -0.932454 17 1 0 3.038944 -0.081850 -0.898857 18 8 0 -0.339583 -1.458076 -0.007730 19 8 0 0.584176 -2.077891 0.883598 20 1 0 1.407816 -1.941061 0.395981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8468089 1.3206109 0.9679451 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.6294482675 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.6179068748 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p061.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000041 -0.000006 0.001175 Ang= -0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -497.835609630 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0057 = 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 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 -0.000015275 0.000003234 -0.000001342 2 6 0.000039291 -0.000078188 0.000023772 3 1 0.000008544 0.000006551 -0.000006611 4 1 0.000001963 0.000003198 -0.000001841 5 6 -0.000009696 0.000147128 -0.000117864 6 1 -0.000005738 -0.000009190 0.000015763 7 6 -0.000051966 -0.000214492 0.000046003 8 1 0.000002113 0.000030623 -0.000013383 9 6 0.000019016 0.000055182 -0.000015096 10 1 -0.000017283 0.000004839 0.000010550 11 6 0.000013437 -0.000034515 0.000005892 12 1 0.000007803 -0.000010772 0.000004829 13 1 -0.000000803 0.000007181 0.000010228 14 1 0.000002599 0.000011361 -0.000001722 15 8 -0.000001443 -0.000067469 0.000083684 16 8 -0.000001017 0.000025765 -0.000002977 17 1 0.000022417 -0.000013935 0.000004768 18 8 -0.000036193 0.000148519 0.000005975 19 8 -0.000008102 -0.000032176 -0.000086715 20 1 0.000030335 0.000017155 0.000036086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214492 RMS 0.000050008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139865 RMS 0.000027286 Search for a local minimum. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -1.34D-06 DEPred=-1.19D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 3.5676D-01 1.1580D-01 Trust test= 1.13D+00 RLast= 3.86D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 1 1 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00072 0.00383 0.00433 0.00750 0.00903 Eigenvalues --- 0.00986 0.01633 0.01895 0.03085 0.04332 Eigenvalues --- 0.04882 0.05416 0.05601 0.05642 0.05728 Eigenvalues --- 0.07127 0.07261 0.07881 0.08717 0.15532 Eigenvalues --- 0.15821 0.15996 0.15999 0.16016 0.16034 Eigenvalues --- 0.16079 0.16451 0.16952 0.17901 0.19147 Eigenvalues --- 0.20169 0.20988 0.21954 0.28350 0.29437 Eigenvalues --- 0.30291 0.32933 0.33275 0.33572 0.33632 Eigenvalues --- 0.33890 0.34057 0.34170 0.34297 0.34345 Eigenvalues --- 0.34543 0.35101 0.36898 0.37258 0.38963 Eigenvalues --- 0.40007 0.49430 0.52853 0.53901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.69083240D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44851 -0.45503 -0.08826 0.08721 0.00758 Iteration 1 RMS(Cart)= 0.00324534 RMS(Int)= 0.00001252 Iteration 2 RMS(Cart)= 0.00001303 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05911 -0.00001 -0.00003 -0.00002 -0.00006 2.05905 R2 2.05849 0.00001 -0.00002 0.00001 0.00000 2.05849 R3 2.05660 0.00000 -0.00003 0.00000 -0.00004 2.05656 R4 2.86673 0.00007 0.00011 0.00014 0.00025 2.86698 R5 2.06170 0.00001 -0.00002 0.00000 -0.00001 2.06169 R6 2.89980 -0.00004 -0.00029 -0.00005 -0.00035 2.89945 R7 2.69453 -0.00009 -0.00002 -0.00017 -0.00019 2.69433 R8 2.07530 -0.00001 -0.00002 -0.00002 -0.00004 2.07527 R9 2.80590 0.00000 0.00004 -0.00006 -0.00002 2.80589 R10 2.70575 0.00014 0.00017 0.00030 0.00047 2.70622 R11 2.04492 0.00000 -0.00004 -0.00003 -0.00008 2.04485 R12 2.79882 0.00001 0.00001 0.00002 0.00004 2.79886 R13 2.06387 0.00001 0.00006 0.00005 0.00011 2.06398 R14 2.07389 0.00000 -0.00004 0.00000 -0.00004 2.07385 R15 2.05942 0.00000 -0.00011 -0.00004 -0.00015 2.05927 R16 2.69788 0.00000 0.00019 -0.00001 0.00018 2.69806 R17 1.81846 -0.00002 -0.00006 -0.00002 -0.00008 1.81838 R18 2.69375 -0.00005 0.00010 -0.00013 -0.00003 2.69372 R19 1.82716 -0.00005 -0.00013 -0.00003 -0.00015 1.82701 A1 1.88667 0.00001 0.00002 0.00006 0.00008 1.88675 A2 1.89693 0.00000 -0.00001 0.00000 -0.00001 1.89691 A3 1.91577 0.00000 0.00007 -0.00004 0.00002 1.91579 A4 1.89930 0.00001 0.00003 0.00003 0.00006 1.89935 A5 1.93499 -0.00001 -0.00006 -0.00002 -0.00008 1.93490 A6 1.92925 0.00000 -0.00004 -0.00002 -0.00006 1.92919 A7 1.91670 0.00001 -0.00003 -0.00004 -0.00007 1.91663 A8 1.94890 -0.00004 -0.00014 -0.00017 -0.00031 1.94859 A9 1.84733 -0.00002 -0.00012 -0.00015 -0.00026 1.84707 A10 1.89857 0.00000 0.00006 0.00008 0.00014 1.89871 A11 1.88786 -0.00001 -0.00004 0.00006 0.00003 1.88788 A12 1.96311 0.00006 0.00026 0.00021 0.00047 1.96357 A13 1.87016 -0.00001 -0.00005 0.00000 -0.00005 1.87011 A14 1.98558 0.00001 0.00024 -0.00007 0.00017 1.98575 A15 1.96820 0.00004 0.00009 0.00029 0.00037 1.96857 A16 1.92851 0.00001 0.00001 -0.00007 -0.00006 1.92845 A17 1.88457 -0.00001 -0.00022 -0.00004 -0.00026 1.88431 A18 1.82529 -0.00003 -0.00009 -0.00011 -0.00020 1.82509 A19 2.05147 -0.00004 0.00014 -0.00009 0.00004 2.05151 A20 2.11268 0.00003 -0.00023 0.00003 -0.00020 2.11248 A21 2.08863 0.00001 0.00026 0.00025 0.00051 2.08914 A22 1.94570 0.00000 -0.00010 -0.00004 -0.00014 1.94557 A23 1.93638 0.00000 -0.00006 0.00003 -0.00003 1.93634 A24 1.95010 0.00001 0.00007 0.00006 0.00013 1.95023 A25 1.85913 0.00000 -0.00016 -0.00009 -0.00025 1.85887 A26 1.89779 -0.00001 -0.00002 -0.00006 -0.00008 1.89771 A27 1.87083 0.00000 0.00027 0.00010 0.00038 1.87121 A28 1.90297 -0.00003 -0.00014 -0.00001 -0.00015 1.90281 A29 1.75949 -0.00003 -0.00011 -0.00020 -0.00031 1.75918 A30 1.91122 0.00004 -0.00014 0.00027 0.00013 1.91136 A31 1.74686 0.00004 0.00004 0.00013 0.00016 1.74702 D1 -1.18080 0.00000 0.00039 0.00082 0.00121 -1.17959 D2 0.92677 -0.00001 0.00036 0.00078 0.00113 0.92790 D3 3.06843 0.00002 0.00051 0.00084 0.00136 3.06979 D4 3.01922 0.00000 0.00037 0.00078 0.00115 3.02037 D5 -1.15640 -0.00001 0.00033 0.00074 0.00107 -1.15532 D6 0.98527 0.00002 0.00049 0.00080 0.00129 0.98656 D7 0.91148 0.00000 0.00040 0.00077 0.00117 0.91265 D8 3.01905 -0.00001 0.00036 0.00073 0.00109 3.02014 D9 -1.12248 0.00002 0.00052 0.00080 0.00132 -1.12116 D10 -1.14067 0.00000 0.00120 -0.00077 0.00043 -1.14024 D11 0.99617 0.00000 0.00133 -0.00090 0.00043 0.99660 D12 3.07122 -0.00001 0.00145 -0.00089 0.00056 3.07178 D13 0.97745 -0.00001 0.00112 -0.00088 0.00024 0.97768 D14 3.11428 -0.00001 0.00125 -0.00101 0.00024 3.11452 D15 -1.09386 -0.00001 0.00137 -0.00099 0.00037 -1.09348 D16 3.06847 0.00002 0.00127 -0.00061 0.00066 3.06912 D17 -1.07789 0.00002 0.00140 -0.00074 0.00066 -1.07723 D18 0.99717 0.00001 0.00152 -0.00073 0.00079 0.99796 D19 2.74824 0.00002 0.00038 0.00066 0.00104 2.74928 D20 0.69488 0.00002 0.00050 0.00075 0.00125 0.69613 D21 -1.40234 -0.00001 0.00029 0.00048 0.00077 -1.40157 D22 0.61197 0.00003 -0.00112 0.00127 0.00015 0.61211 D23 -2.79298 0.00004 -0.00036 0.00212 0.00176 -2.79122 D24 2.71634 0.00002 -0.00101 0.00117 0.00016 2.71649 D25 -0.68861 0.00004 -0.00025 0.00202 0.00177 -0.68684 D26 -1.54300 -0.00001 -0.00131 0.00103 -0.00028 -1.54328 D27 1.33524 0.00001 -0.00055 0.00188 0.00133 1.33657 D28 1.02088 0.00000 -0.00004 0.00026 0.00022 1.02110 D29 -1.04200 -0.00001 0.00011 0.00012 0.00023 -1.04177 D30 -3.09617 0.00001 0.00025 0.00027 0.00052 -3.09565 D31 0.69341 0.00001 0.00470 0.00294 0.00764 0.70105 D32 -1.37558 0.00001 0.00500 0.00307 0.00807 -1.36751 D33 2.82097 0.00001 0.00465 0.00288 0.00753 2.82850 D34 -2.71706 0.00002 0.00546 0.00376 0.00921 -2.70785 D35 1.49714 0.00001 0.00576 0.00388 0.00964 1.50678 D36 -0.58949 0.00001 0.00541 0.00370 0.00910 -0.58039 D37 -1.97388 0.00001 -0.00107 0.00128 0.00021 -1.97367 D38 -1.67934 0.00000 -0.00107 0.00109 0.00002 -1.67932 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.018033 0.001800 NO RMS Displacement 0.003246 0.001200 NO Predicted change in Energy=-5.095959D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.197884 -2.219516 1.732287 2 6 0 -0.384897 -2.183341 0.812345 3 1 0 0.195825 -2.661918 0.024745 4 1 0 -1.305383 -2.744714 0.960443 5 6 0 -0.692615 -0.741035 0.456288 6 1 0 -1.375149 -0.315648 1.193495 7 6 0 0.580257 0.114409 0.409851 8 1 0 0.983949 0.149940 1.430528 9 6 0 1.606197 -0.389938 -0.537643 10 1 0 1.258585 -0.849494 -1.453551 11 6 0 3.025798 0.013203 -0.411763 12 1 0 3.341441 0.044231 0.633382 13 1 0 3.184613 1.021246 -0.815486 14 1 0 3.686529 -0.660320 -0.957006 15 8 0 -1.366246 -0.785679 -0.799528 16 8 0 -2.135081 0.406920 -0.957876 17 1 0 -3.028415 0.050384 -0.930462 18 8 0 0.329562 1.459462 -0.013013 19 8 0 -0.606305 2.070169 0.871919 20 1 0 -1.425103 1.926144 0.378413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089604 0.000000 3 H 1.763923 1.089306 0.000000 4 H 1.769573 1.088286 1.770879 0.000000 5 C 2.146409 1.517139 2.159941 2.155083 0.000000 6 H 2.527735 2.148057 3.055964 2.441217 1.091000 7 C 2.709660 2.524516 2.829150 3.468916 1.534323 8 H 2.514613 2.774903 3.240973 3.720355 2.133974 9 C 3.237790 3.000536 2.732640 4.033179 2.528974 10 H 3.626515 3.100720 2.568988 3.999145 2.732477 11 C 4.192742 4.237462 3.918617 5.314902 3.892170 12 H 4.026673 4.345078 4.193874 5.429379 4.113589 13 H 5.090602 5.065630 4.817109 6.123433 4.444766 14 H 4.672690 4.693262 4.141889 5.739381 4.602263 15 O 3.303405 2.348327 2.576774 2.634202 1.425779 16 O 4.424689 3.592531 3.976987 3.781685 2.323439 17 H 4.759379 3.874931 4.320269 3.789055 2.829378 18 O 4.074100 3.802851 4.123722 4.614732 2.471291 19 O 4.448411 4.259685 4.873783 4.866174 2.843074 20 H 4.653339 4.261243 4.878812 4.708504 2.767029 6 7 8 9 10 6 H 0.000000 7 C 2.150038 0.000000 8 H 2.416258 1.098185 0.000000 9 C 3.448302 1.484811 2.133625 0.000000 10 H 3.772055 2.204882 3.064670 1.082087 0.000000 11 C 4.696098 2.581852 2.753521 1.481092 2.225446 12 H 4.763346 2.771106 2.490860 2.137960 3.080961 13 H 5.158945 3.017693 3.262924 2.135423 2.759778 14 H 5.510358 3.481010 3.696049 2.139334 2.485409 15 O 2.047718 2.462038 3.372232 3.010085 2.705837 16 O 2.393324 3.054390 3.936859 3.848213 3.652565 17 H 2.716333 3.850072 4.656528 4.672026 4.411549 18 O 2.740934 1.432071 2.055937 2.307664 2.875675 19 O 2.527184 2.333760 2.555041 3.596410 4.172536 20 H 2.385894 2.702747 3.172598 3.923287 4.273458 11 12 13 14 15 11 C 0.000000 12 H 1.092209 0.000000 13 H 1.097435 1.754528 0.000000 14 H 1.089720 1.773362 1.760572 0.000000 15 O 4.480917 4.990421 4.896483 5.056782 0.000000 16 O 5.204606 5.714537 5.356940 5.918627 1.427751 17 H 6.076506 6.559018 6.289476 6.752502 1.865195 18 O 3.085506 3.390002 2.997884 4.080910 2.921477 19 O 4.367049 4.443650 4.280027 5.406382 3.395161 20 H 4.908588 5.130940 4.847032 5.882340 2.957194 16 17 18 19 20 16 O 0.000000 17 H 0.962245 0.000000 18 O 2.841668 3.755426 0.000000 19 O 2.907182 3.632455 1.425453 0.000000 20 H 2.144244 2.793250 1.857379 0.966810 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 -0.186280 2.217672 1.740888 2 6 0 0.403393 2.176553 0.825556 3 1 0 -0.166455 2.661244 0.033764 4 1 0 1.328023 2.728955 0.981372 5 6 0 0.700063 0.731612 0.470813 6 1 0 1.372624 0.299167 1.213061 7 6 0 -0.580554 -0.111536 0.413637 8 1 0 -0.992637 -0.143911 1.431060 9 6 0 -1.594073 0.403314 -0.541546 10 1 0 -1.234824 0.860159 -1.454315 11 6 0 -3.018429 0.013736 -0.427216 12 1 0 -3.342620 -0.015000 0.615374 13 1 0 -3.183710 -0.992449 -0.832974 14 1 0 -3.668328 0.693960 -0.977140 15 8 0 1.384012 0.770674 -0.779600 16 8 0 2.142595 -0.429141 -0.932798 17 1 0 3.039065 -0.081221 -0.898039 18 8 0 -0.339441 -1.458633 -0.008286 19 8 0 0.583486 -2.078928 0.883541 20 1 0 1.407511 -1.942424 0.396641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8461301 1.3206679 0.9678731 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.6042509105 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.5927083673 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p061.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000106 0.000093 -0.000009 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.835610356 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0057 = 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 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 -0.000001190 0.000003897 0.000009491 2 6 0.000023791 -0.000027012 0.000012867 3 1 0.000004365 0.000000368 -0.000004485 4 1 -0.000008053 -0.000001546 0.000000417 5 6 -0.000036213 0.000024790 -0.000083792 6 1 -0.000010988 0.000004297 0.000027019 7 6 0.000021297 -0.000044579 0.000019553 8 1 -0.000001609 0.000025658 -0.000003193 9 6 0.000017514 0.000025814 0.000005245 10 1 -0.000013749 0.000015102 -0.000011066 11 6 -0.000010230 -0.000034522 0.000004292 12 1 0.000007944 -0.000005469 0.000010343 13 1 0.000004092 0.000014595 0.000001139 14 1 0.000007569 0.000003248 -0.000005948 15 8 0.000006832 0.000015932 0.000052726 16 8 0.000046868 -0.000009423 0.000009433 17 1 -0.000029935 -0.000005819 -0.000004634 18 8 -0.000044700 0.000048947 0.000015940 19 8 0.000034149 -0.000055847 -0.000047432 20 1 -0.000017753 0.000001569 -0.000007915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083792 RMS 0.000024612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067882 RMS 0.000017753 Search for a local minimum. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -7.26D-07 DEPred=-5.10D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 2.17D-02 DXMaxT set to 2.12D-01 ITU= 0 1 1 1 1 1 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00058 0.00339 0.00448 0.00581 0.00763 Eigenvalues --- 0.00999 0.01655 0.01856 0.03190 0.04343 Eigenvalues --- 0.04885 0.05496 0.05604 0.05671 0.05734 Eigenvalues --- 0.07126 0.07262 0.07884 0.08987 0.15393 Eigenvalues --- 0.15934 0.15979 0.15997 0.16015 0.16041 Eigenvalues --- 0.16077 0.16483 0.17017 0.18178 0.19975 Eigenvalues --- 0.20089 0.21290 0.23177 0.28868 0.29508 Eigenvalues --- 0.30145 0.32896 0.33300 0.33560 0.33686 Eigenvalues --- 0.33887 0.34064 0.34211 0.34300 0.34339 Eigenvalues --- 0.34600 0.35103 0.36931 0.37254 0.39412 Eigenvalues --- 0.39563 0.49511 0.52796 0.55717 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-9.35487445D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.49921 -0.03645 -0.80885 0.31365 0.03243 Iteration 1 RMS(Cart)= 0.00432878 RMS(Int)= 0.00001891 Iteration 2 RMS(Cart)= 0.00002032 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05905 0.00001 -0.00006 0.00002 -0.00004 2.05902 R2 2.05849 0.00001 -0.00001 0.00001 0.00000 2.05849 R3 2.05656 0.00001 -0.00003 0.00001 -0.00002 2.05655 R4 2.86698 0.00003 0.00022 0.00010 0.00031 2.86729 R5 2.06169 0.00003 0.00001 0.00005 0.00007 2.06176 R6 2.89945 0.00000 -0.00033 0.00008 -0.00025 2.89920 R7 2.69433 -0.00006 -0.00022 -0.00008 -0.00030 2.69403 R8 2.07527 0.00000 -0.00006 0.00000 -0.00006 2.07521 R9 2.80589 0.00000 0.00001 -0.00003 -0.00002 2.80587 R10 2.70622 0.00001 0.00041 0.00000 0.00041 2.70663 R11 2.04485 0.00001 -0.00005 0.00001 -0.00004 2.04480 R12 2.79886 0.00000 0.00000 0.00002 0.00002 2.79888 R13 2.06398 0.00001 0.00004 0.00008 0.00011 2.06409 R14 2.07385 0.00001 -0.00003 0.00003 0.00000 2.07385 R15 2.05927 0.00001 -0.00008 -0.00003 -0.00011 2.05916 R16 2.69806 -0.00002 0.00014 -0.00003 0.00011 2.69817 R17 1.81838 0.00003 -0.00006 0.00004 -0.00003 1.81835 R18 2.69372 -0.00007 -0.00006 -0.00017 -0.00023 2.69349 R19 1.82701 0.00002 -0.00015 0.00004 -0.00011 1.82690 A1 1.88675 0.00001 0.00011 0.00002 0.00013 1.88688 A2 1.89691 0.00000 0.00000 -0.00002 -0.00002 1.89690 A3 1.91579 0.00000 0.00001 -0.00001 0.00000 1.91580 A4 1.89935 0.00000 0.00008 0.00000 0.00008 1.89943 A5 1.93490 0.00000 -0.00013 0.00005 -0.00008 1.93483 A6 1.92919 -0.00001 -0.00007 -0.00004 -0.00011 1.92908 A7 1.91663 0.00000 -0.00015 -0.00002 -0.00017 1.91646 A8 1.94859 0.00000 -0.00034 0.00002 -0.00032 1.94827 A9 1.84707 0.00001 -0.00029 0.00013 -0.00015 1.84692 A10 1.89871 0.00000 0.00014 -0.00007 0.00007 1.89877 A11 1.88788 0.00000 0.00004 0.00005 0.00010 1.88798 A12 1.96357 -0.00001 0.00057 -0.00010 0.00047 1.96405 A13 1.87011 -0.00001 -0.00007 0.00001 -0.00007 1.87005 A14 1.98575 0.00003 0.00027 -0.00002 0.00025 1.98600 A15 1.96857 -0.00004 0.00024 -0.00015 0.00008 1.96866 A16 1.92845 0.00000 0.00003 0.00013 0.00017 1.92862 A17 1.88431 0.00001 -0.00031 0.00008 -0.00023 1.88408 A18 1.82509 0.00000 -0.00018 -0.00004 -0.00022 1.82487 A19 2.05151 -0.00003 -0.00004 -0.00012 -0.00016 2.05136 A20 2.11248 0.00003 0.00003 0.00000 0.00003 2.11251 A21 2.08914 0.00000 0.00033 0.00015 0.00048 2.08962 A22 1.94557 0.00000 -0.00008 -0.00003 -0.00010 1.94546 A23 1.93634 0.00001 -0.00001 0.00002 0.00001 1.93635 A24 1.95023 0.00000 0.00005 0.00008 0.00014 1.95037 A25 1.85887 0.00000 -0.00007 -0.00014 -0.00021 1.85866 A26 1.89771 0.00000 -0.00006 -0.00005 -0.00011 1.89760 A27 1.87121 0.00000 0.00017 0.00011 0.00028 1.87149 A28 1.90281 -0.00003 -0.00015 0.00011 -0.00004 1.90277 A29 1.75918 0.00002 -0.00022 0.00014 -0.00008 1.75910 A30 1.91136 -0.00004 0.00002 -0.00014 -0.00012 1.91124 A31 1.74702 0.00001 0.00015 0.00001 0.00016 1.74718 D1 -1.17959 0.00001 0.00120 0.00030 0.00150 -1.17809 D2 0.92790 0.00000 0.00106 0.00021 0.00126 0.92916 D3 3.06979 0.00000 0.00138 0.00018 0.00155 3.07134 D4 3.02037 0.00000 0.00114 0.00025 0.00139 3.02176 D5 -1.15532 0.00000 0.00100 0.00016 0.00115 -1.15417 D6 0.98656 0.00000 0.00131 0.00013 0.00144 0.98800 D7 0.91265 0.00000 0.00116 0.00025 0.00142 0.91406 D8 3.02014 0.00000 0.00102 0.00015 0.00118 3.02132 D9 -1.12116 0.00000 0.00134 0.00013 0.00147 -1.11969 D10 -1.14024 -0.00001 0.00091 0.00019 0.00110 -1.13914 D11 0.99660 0.00001 0.00107 0.00035 0.00142 0.99802 D12 3.07178 0.00000 0.00120 0.00017 0.00138 3.07316 D13 0.97768 -0.00001 0.00061 0.00012 0.00073 0.97841 D14 3.11452 0.00000 0.00077 0.00029 0.00105 3.11557 D15 -1.09348 0.00000 0.00090 0.00011 0.00101 -1.09248 D16 3.06912 -0.00002 0.00112 0.00008 0.00120 3.07032 D17 -1.07723 0.00000 0.00128 0.00024 0.00152 -1.07571 D18 0.99796 -0.00001 0.00141 0.00006 0.00147 0.99943 D19 2.74928 0.00001 0.00063 0.00080 0.00143 2.75071 D20 0.69613 0.00001 0.00093 0.00073 0.00166 0.69778 D21 -1.40157 0.00001 0.00037 0.00085 0.00121 -1.40036 D22 0.61211 0.00000 0.00128 0.00170 0.00297 0.61508 D23 -2.79122 0.00001 0.00274 0.00183 0.00456 -2.78665 D24 2.71649 0.00002 0.00139 0.00179 0.00318 2.71967 D25 -0.68684 0.00002 0.00285 0.00192 0.00477 -0.68207 D26 -1.54328 0.00004 0.00095 0.00193 0.00287 -1.54041 D27 1.33657 0.00004 0.00241 0.00206 0.00447 1.34104 D28 1.02110 -0.00004 -0.00076 -0.00048 -0.00124 1.01986 D29 -1.04177 -0.00001 -0.00061 -0.00045 -0.00106 -1.04283 D30 -3.09565 -0.00002 -0.00041 -0.00062 -0.00104 -3.09669 D31 0.70105 0.00001 0.00328 0.00381 0.00709 0.70814 D32 -1.36751 0.00001 0.00343 0.00399 0.00742 -1.36009 D33 2.82850 0.00001 0.00319 0.00378 0.00697 2.83547 D34 -2.70785 0.00001 0.00472 0.00391 0.00862 -2.69922 D35 1.50678 0.00001 0.00487 0.00408 0.00895 1.51574 D36 -0.58039 0.00001 0.00462 0.00388 0.00850 -0.57189 D37 -1.97367 -0.00001 -0.00126 -0.00068 -0.00194 -1.97561 D38 -1.67932 -0.00001 -0.00052 0.00021 -0.00031 -1.67963 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.025124 0.001800 NO RMS Displacement 0.004330 0.001200 NO Predicted change in Energy=-4.768122D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.198381 -2.217141 1.734539 2 6 0 -0.383577 -2.182335 0.814045 3 1 0 0.198262 -2.660945 0.027293 4 1 0 -1.303681 -2.744399 0.961830 5 6 0 -0.692476 -0.740488 0.456447 6 1 0 -1.374945 -0.314857 1.193623 7 6 0 0.579922 0.115361 0.408833 8 1 0 0.984376 0.151160 1.429168 9 6 0 1.605315 -0.388216 -0.539651 10 1 0 1.257060 -0.845188 -1.456580 11 6 0 3.025797 0.011119 -0.411488 12 1 0 3.342719 0.030936 0.633606 13 1 0 3.185842 1.023058 -0.804842 14 1 0 3.684736 -0.657951 -0.964213 15 8 0 -1.366680 -0.787244 -0.798803 16 8 0 -2.134977 0.405516 -0.959075 17 1 0 -3.028418 0.049235 -0.932320 18 8 0 0.328389 1.460578 -0.013737 19 8 0 -0.608001 2.070197 0.871198 20 1 0 -1.426599 1.926107 0.377495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089585 0.000000 3 H 1.763988 1.089305 0.000000 4 H 1.769540 1.088278 1.770920 0.000000 5 C 2.146544 1.517305 2.160033 2.155144 0.000000 6 H 2.527179 2.148107 3.056050 2.441615 1.091035 7 C 2.709915 2.524269 2.828270 3.468717 1.534191 8 H 2.513939 2.773962 3.239006 3.719929 2.133788 9 C 3.239810 3.001174 2.732494 4.033398 2.529060 10 H 3.631294 3.104093 2.572918 4.001638 2.733372 11 C 4.191045 4.235210 3.915024 5.312557 3.891500 12 H 4.019050 4.337789 4.183473 5.422108 4.112089 13 H 5.086480 5.063210 4.815596 6.121330 4.443230 14 H 4.676431 4.694371 4.141324 5.739966 4.602724 15 O 3.303308 2.348201 2.577253 2.633297 1.425619 16 O 4.424755 3.592816 3.977450 3.781917 2.323325 17 H 4.760339 3.876193 4.321735 3.790371 2.830011 18 O 4.074186 3.803016 4.123781 4.614891 2.471423 19 O 4.447121 4.258833 4.872981 4.865442 2.842377 20 H 4.652809 4.261192 4.878920 4.708522 2.766930 6 7 8 9 10 6 H 0.000000 7 C 2.149998 0.000000 8 H 2.416412 1.098156 0.000000 9 C 3.448415 1.484803 2.133715 0.000000 10 H 3.772569 2.204753 3.065062 1.082064 0.000000 11 C 4.695655 2.581878 2.752276 1.481102 2.225738 12 H 4.763354 2.773210 2.491818 2.137942 3.080007 13 H 5.156032 3.014588 3.255375 2.135436 2.763205 14 H 5.511292 3.481829 3.697956 2.139393 2.484168 15 O 2.047677 2.462183 3.372228 3.009840 2.705557 16 O 2.393887 3.053857 3.936847 3.846519 3.649341 17 H 2.717751 3.850089 4.657201 4.670870 4.409100 18 O 2.740663 1.432286 2.055935 2.307631 2.874158 19 O 2.525994 2.333737 2.555327 3.596256 4.170908 20 H 2.385509 2.702945 3.173208 3.922976 4.271525 11 12 13 14 15 11 C 0.000000 12 H 1.092270 0.000000 13 H 1.097434 1.754438 0.000000 14 H 1.089661 1.773293 1.760706 0.000000 15 O 4.481211 4.989955 4.899254 5.055777 0.000000 16 O 5.204709 5.716826 5.358756 5.916084 1.427811 17 H 6.076696 6.560781 6.291392 6.750375 1.865180 18 O 3.087903 3.398399 2.997050 4.081254 2.922720 19 O 4.369162 4.452328 4.277717 5.407321 3.395508 20 H 4.910550 5.138449 4.846445 5.882455 2.957962 16 17 18 19 20 16 O 0.000000 17 H 0.962231 0.000000 18 O 2.841653 3.755507 0.000000 19 O 2.907356 3.632545 1.425333 0.000000 20 H 2.144858 2.793579 1.857353 0.966751 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 -0.189340 2.215733 1.742554 2 6 0 0.399606 2.176227 0.826706 3 1 0 -0.171801 2.660115 0.035548 4 1 0 1.323319 2.730279 0.982042 5 6 0 0.698893 0.731893 0.470974 6 1 0 1.371775 0.300131 1.213380 7 6 0 -0.580421 -0.112927 0.412880 8 1 0 -0.993278 -0.145591 1.429949 9 6 0 -1.593848 0.399810 -0.543523 10 1 0 -1.234377 0.854080 -1.457461 11 6 0 -3.018698 0.012703 -0.426835 12 1 0 -3.344089 -0.004744 0.615696 13 1 0 -3.184330 -0.997680 -0.821873 14 1 0 -3.667420 0.687627 -0.984506 15 8 0 1.383446 0.773268 -0.778851 16 8 0 2.142678 -0.426022 -0.933503 17 1 0 3.038917 -0.077473 -0.899490 18 8 0 -0.337145 -1.460118 -0.008238 19 8 0 0.586877 -2.078103 0.883866 20 1 0 1.410591 -1.940910 0.396752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8458855 1.3205395 0.9679724 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.5980705441 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.5865282637 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p061.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 0.000035 -0.000599 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -497.835611112 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0057 = 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 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 0.000008274 0.000007833 0.000011676 2 6 -0.000005906 0.000035900 -0.000021103 3 1 0.000005099 -0.000005784 -0.000005284 4 1 -0.000009889 -0.000006645 0.000002308 5 6 -0.000049969 -0.000102378 0.000016025 6 1 0.000004004 0.000004394 0.000012447 7 6 0.000069241 0.000109263 -0.000019121 8 1 0.000002381 0.000008106 0.000000633 9 6 0.000007135 -0.000026314 0.000030662 10 1 -0.000010596 0.000020470 -0.000020444 11 6 -0.000022442 -0.000029267 0.000005033 12 1 0.000007051 -0.000000104 0.000010400 13 1 0.000004578 0.000017929 -0.000003755 14 1 0.000005849 -0.000000467 -0.000006641 15 8 0.000008505 0.000046802 -0.000013161 16 8 0.000055083 -0.000014371 0.000011899 17 1 -0.000037922 -0.000013621 0.000000444 18 8 -0.000029672 -0.000057269 0.000005560 19 8 0.000040113 0.000019496 0.000017695 20 1 -0.000050917 -0.000013973 -0.000035272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109263 RMS 0.000030398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060929 RMS 0.000017527 Search for a local minimum. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -7.56D-07 DEPred=-4.77D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 2.28D-02 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 1 1 1 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00052 0.00242 0.00434 0.00520 0.00764 Eigenvalues --- 0.01016 0.01711 0.01819 0.03135 0.04366 Eigenvalues --- 0.04888 0.05466 0.05603 0.05720 0.05813 Eigenvalues --- 0.07127 0.07261 0.07944 0.08976 0.15385 Eigenvalues --- 0.15926 0.15976 0.15998 0.16009 0.16044 Eigenvalues --- 0.16092 0.16631 0.17087 0.18174 0.19947 Eigenvalues --- 0.21148 0.21380 0.23056 0.28775 0.29945 Eigenvalues --- 0.31079 0.33083 0.33306 0.33579 0.33747 Eigenvalues --- 0.33884 0.34068 0.34225 0.34319 0.34413 Eigenvalues --- 0.34769 0.35270 0.37105 0.37389 0.39850 Eigenvalues --- 0.40616 0.48156 0.53349 0.56983 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.21640343D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.51504 -0.11044 -0.74447 0.31019 0.02968 Iteration 1 RMS(Cart)= 0.00400974 RMS(Int)= 0.00001170 Iteration 2 RMS(Cart)= 0.00001341 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05902 0.00001 -0.00002 0.00002 0.00001 2.05902 R2 2.05849 0.00001 0.00001 0.00001 0.00002 2.05851 R3 2.05655 0.00001 0.00000 0.00002 0.00002 2.05657 R4 2.86729 -0.00003 0.00021 -0.00012 0.00009 2.86738 R5 2.06176 0.00001 0.00005 0.00001 0.00006 2.06181 R6 2.89920 0.00005 -0.00008 0.00016 0.00008 2.89928 R7 2.69403 -0.00001 -0.00025 0.00004 -0.00021 2.69382 R8 2.07521 0.00000 -0.00004 -0.00001 -0.00005 2.07516 R9 2.80587 -0.00001 -0.00005 0.00004 -0.00001 2.80586 R10 2.70663 -0.00004 0.00032 -0.00012 0.00020 2.70683 R11 2.04480 0.00001 -0.00001 0.00002 0.00001 2.04482 R12 2.79888 -0.00001 0.00001 -0.00002 -0.00001 2.79886 R13 2.06409 0.00001 0.00003 0.00006 0.00009 2.06418 R14 2.07385 0.00002 0.00002 0.00003 0.00005 2.07390 R15 2.05916 0.00001 -0.00001 -0.00004 -0.00004 2.05912 R16 2.69817 -0.00003 0.00000 0.00001 0.00001 2.69818 R17 1.81835 0.00004 0.00000 0.00004 0.00004 1.81839 R18 2.69349 0.00000 -0.00021 0.00011 -0.00010 2.69339 R19 1.82690 0.00006 -0.00003 0.00006 0.00002 1.82692 A1 1.88688 0.00000 0.00010 0.00000 0.00010 1.88698 A2 1.89690 0.00000 -0.00001 0.00001 0.00000 1.89690 A3 1.91580 -0.00001 -0.00003 -0.00005 -0.00008 1.91571 A4 1.89943 0.00000 0.00005 0.00002 0.00007 1.89950 A5 1.93483 0.00000 -0.00004 0.00001 -0.00003 1.93479 A6 1.92908 0.00000 -0.00006 0.00001 -0.00006 1.92903 A7 1.91646 -0.00001 -0.00009 0.00001 -0.00008 1.91638 A8 1.94827 0.00002 -0.00023 0.00000 -0.00023 1.94805 A9 1.84692 0.00002 -0.00011 -0.00001 -0.00013 1.84679 A10 1.89877 0.00000 0.00005 0.00003 0.00008 1.89885 A11 1.88798 0.00001 0.00011 0.00006 0.00018 1.88816 A12 1.96405 -0.00004 0.00027 -0.00008 0.00019 1.96423 A13 1.87005 0.00001 -0.00001 0.00002 0.00001 1.87006 A14 1.98600 -0.00002 0.00002 -0.00012 -0.00011 1.98589 A15 1.96866 -0.00003 0.00013 -0.00012 0.00001 1.96867 A16 1.92862 0.00000 0.00008 0.00008 0.00016 1.92878 A17 1.88408 0.00001 -0.00006 0.00009 0.00003 1.88411 A18 1.82487 0.00003 -0.00015 0.00006 -0.00009 1.82479 A19 2.05136 -0.00002 -0.00024 -0.00008 -0.00032 2.05104 A20 2.11251 0.00002 0.00024 -0.00005 0.00019 2.11270 A21 2.08962 0.00000 0.00021 0.00005 0.00026 2.08988 A22 1.94546 0.00000 0.00000 -0.00001 -0.00002 1.94544 A23 1.93635 0.00000 0.00005 -0.00003 0.00002 1.93637 A24 1.95037 0.00000 0.00004 0.00004 0.00009 1.95046 A25 1.85866 0.00000 -0.00002 -0.00010 -0.00012 1.85854 A26 1.89760 0.00000 -0.00007 -0.00002 -0.00009 1.89751 A27 1.87149 0.00000 0.00000 0.00011 0.00011 1.87160 A28 1.90277 -0.00003 0.00000 -0.00003 -0.00003 1.90274 A29 1.75910 0.00001 -0.00009 0.00006 -0.00004 1.75906 A30 1.91124 0.00003 0.00009 0.00007 0.00016 1.91139 A31 1.74718 -0.00001 0.00014 -0.00005 0.00010 1.74728 D1 -1.17809 0.00000 0.00112 -0.00018 0.00094 -1.17715 D2 0.92916 0.00001 0.00097 -0.00014 0.00083 0.93000 D3 3.07134 -0.00001 0.00110 -0.00025 0.00085 3.07219 D4 3.02176 0.00000 0.00105 -0.00016 0.00089 3.02265 D5 -1.15417 0.00001 0.00090 -0.00012 0.00078 -1.15339 D6 0.98800 -0.00001 0.00103 -0.00023 0.00079 0.98880 D7 0.91406 0.00000 0.00105 -0.00020 0.00086 0.91492 D8 3.02132 0.00001 0.00090 -0.00016 0.00075 3.02207 D9 -1.11969 -0.00001 0.00103 -0.00027 0.00076 -1.11893 D10 -1.13914 0.00000 0.00001 -0.00051 -0.00050 -1.13963 D11 0.99802 -0.00001 0.00011 -0.00047 -0.00036 0.99766 D12 3.07316 -0.00001 0.00002 -0.00056 -0.00054 3.07262 D13 0.97841 0.00000 -0.00022 -0.00048 -0.00070 0.97772 D14 3.11557 0.00000 -0.00012 -0.00044 -0.00056 3.11501 D15 -1.09248 -0.00001 -0.00021 -0.00053 -0.00074 -1.09322 D16 3.07032 -0.00001 0.00013 -0.00044 -0.00031 3.07001 D17 -1.07571 -0.00002 0.00023 -0.00040 -0.00017 -1.07588 D18 0.99943 -0.00002 0.00014 -0.00049 -0.00035 0.99908 D19 2.75071 0.00000 0.00110 -0.00057 0.00053 2.75124 D20 0.69778 -0.00001 0.00121 -0.00060 0.00061 0.69839 D21 -1.40036 0.00001 0.00090 -0.00063 0.00028 -1.40008 D22 0.61508 0.00001 0.00329 0.00180 0.00509 0.62017 D23 -2.78665 0.00000 0.00422 0.00146 0.00568 -2.78097 D24 2.71967 0.00001 0.00334 0.00181 0.00514 2.72482 D25 -0.68207 0.00000 0.00427 0.00146 0.00574 -0.67633 D26 -1.54041 0.00004 0.00322 0.00198 0.00520 -1.53521 D27 1.34104 0.00004 0.00416 0.00164 0.00579 1.34683 D28 1.01986 0.00000 -0.00055 0.00018 -0.00037 1.01949 D29 -1.04283 -0.00001 -0.00057 0.00017 -0.00041 -1.04324 D30 -3.09669 -0.00003 -0.00056 0.00000 -0.00056 -3.09725 D31 0.70814 0.00001 0.00146 0.00315 0.00462 0.71275 D32 -1.36009 0.00000 0.00146 0.00331 0.00476 -1.35532 D33 2.83547 0.00001 0.00140 0.00315 0.00455 2.84002 D34 -2.69922 0.00000 0.00235 0.00278 0.00514 -2.69409 D35 1.51574 0.00000 0.00235 0.00294 0.00528 1.52102 D36 -0.57189 0.00000 0.00229 0.00278 0.00507 -0.56682 D37 -1.97561 0.00000 0.00000 -0.00001 -0.00001 -1.97562 D38 -1.67963 0.00000 0.00045 0.00015 0.00060 -1.67903 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.022317 0.001800 NO RMS Displacement 0.004010 0.001200 NO Predicted change in Energy=-2.924581D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.200460 -2.215201 1.734830 2 6 0 -0.381597 -2.181318 0.814360 3 1 0 0.200727 -2.659336 0.027591 4 1 0 -1.301057 -2.744401 0.962357 5 6 0 -0.692258 -0.739850 0.456560 6 1 0 -1.374458 -0.314705 1.194312 7 6 0 0.579464 0.117008 0.407671 8 1 0 0.984424 0.153856 1.427737 9 6 0 1.604585 -0.386430 -0.541172 10 1 0 1.255822 -0.839820 -1.459691 11 6 0 3.026117 0.008181 -0.410133 12 1 0 3.343205 0.019127 0.635091 13 1 0 3.188768 1.022772 -0.795586 14 1 0 3.683302 -0.658320 -0.967980 15 8 0 -1.367436 -0.787858 -0.797993 16 8 0 -2.136565 0.404356 -0.958394 17 1 0 -3.029779 0.047533 -0.930647 18 8 0 0.326636 1.461813 -0.015799 19 8 0 -0.610127 2.071351 0.868716 20 1 0 -1.428787 1.925745 0.375537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089588 0.000000 3 H 1.764064 1.089315 0.000000 4 H 1.769554 1.088289 1.770983 0.000000 5 C 2.146527 1.517354 2.160061 2.155155 0.000000 6 H 2.526740 2.148112 3.056099 2.441847 1.091065 7 C 2.710017 2.524151 2.827718 3.468675 1.534234 8 H 2.514226 2.774037 3.238617 3.720201 2.133814 9 C 3.239776 3.000668 2.731375 4.032789 2.529004 10 H 3.634615 3.106778 2.576018 4.003921 2.734416 11 C 4.186721 4.231525 3.910253 5.308943 3.890633 12 H 4.009799 4.329925 4.173534 5.414182 4.110096 13 H 5.081088 5.060200 4.812892 6.118863 4.442642 14 H 4.675387 4.692512 4.138062 5.737750 4.602335 15 O 3.303150 2.348041 2.577432 2.632737 1.425508 16 O 4.424614 3.592809 3.977600 3.781802 2.323213 17 H 4.760165 3.876299 4.322213 3.790362 2.829897 18 O 4.074438 3.803046 4.123300 4.615020 2.471556 19 O 4.447665 4.259152 4.872820 4.865966 2.842441 20 H 4.652908 4.261120 4.878458 4.708603 2.766665 6 7 8 9 10 6 H 0.000000 7 C 2.150115 0.000000 8 H 2.416271 1.098128 0.000000 9 C 3.448441 1.484798 2.133802 0.000000 10 H 3.773308 2.204546 3.065663 1.082070 0.000000 11 C 4.695057 2.582006 2.750909 1.481095 2.225898 12 H 4.762407 2.774809 2.492045 2.137960 3.079460 13 H 5.154762 3.012756 3.249202 2.135466 2.765242 14 H 5.511308 3.482436 3.699058 2.139429 2.483421 15 O 2.047731 2.462282 3.372232 3.009985 2.705925 16 O 2.394159 3.053771 3.936616 3.846507 3.647953 17 H 2.717858 3.850008 4.656942 4.670904 4.408363 18 O 2.741187 1.432393 2.056024 2.307633 2.871537 19 O 2.526554 2.333912 2.555756 3.596306 4.168713 20 H 2.385992 2.702894 3.173375 3.922736 4.268904 11 12 13 14 15 11 C 0.000000 12 H 1.092318 0.000000 13 H 1.097462 1.754421 0.000000 14 H 1.089637 1.773256 1.760782 0.000000 15 O 4.481900 4.989499 4.902794 5.055258 0.000000 16 O 5.206805 5.719744 5.363591 5.916099 1.427816 17 H 6.078352 6.562566 6.296003 6.750191 1.865170 18 O 3.091236 3.406566 2.998771 4.082747 2.922794 19 O 4.372001 4.460386 4.277969 5.409075 3.395072 20 H 4.913298 5.145335 4.848578 5.883527 2.957124 16 17 18 19 20 16 O 0.000000 17 H 0.962250 0.000000 18 O 2.841488 3.755350 0.000000 19 O 2.906410 3.631565 1.425282 0.000000 20 H 2.143583 2.792306 1.857387 0.966764 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 -0.196720 2.214410 1.742149 2 6 0 0.392553 2.176614 0.826436 3 1 0 -0.180203 2.658392 0.034950 4 1 0 1.314473 2.733637 0.981873 5 6 0 0.696599 0.733098 0.471214 6 1 0 1.369972 0.303529 1.214493 7 6 0 -0.580306 -0.115363 0.412033 8 1 0 -0.993765 -0.149453 1.428779 9 6 0 -1.594350 0.394740 -0.545116 10 1 0 -1.235163 0.845744 -1.460788 11 6 0 -3.019469 0.009519 -0.425607 12 1 0 -3.345096 0.000753 0.617010 13 1 0 -3.185671 -1.004011 -0.812335 14 1 0 -3.667698 0.680289 -0.988790 15 8 0 1.382239 0.776548 -0.777819 16 8 0 2.144768 -0.420723 -0.931933 17 1 0 3.040061 -0.069794 -0.896949 18 8 0 -0.332919 -1.461841 -0.009329 19 8 0 0.592596 -2.077465 0.882780 20 1 0 1.416174 -1.937301 0.396257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8464329 1.3204362 0.9676666 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.5926270249 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.5810841475 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p061.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000060 0.000121 -0.001122 Ang= -0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -497.835611809 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0057 = 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 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 0.000012790 0.000000445 0.000006914 2 6 -0.000022626 0.000051607 -0.000015075 3 1 0.000000013 -0.000004972 0.000001845 4 1 -0.000002348 -0.000006248 0.000004554 5 6 -0.000023231 -0.000150624 0.000075521 6 1 0.000006750 0.000007619 -0.000009207 7 6 0.000054066 0.000184505 -0.000027279 8 1 0.000003068 -0.000003384 -0.000002665 9 6 -0.000000095 -0.000035287 0.000026078 10 1 -0.000002805 0.000019493 -0.000016812 11 6 -0.000013434 -0.000016666 0.000002186 12 1 0.000003032 0.000002111 0.000003296 13 1 -0.000000321 0.000010403 -0.000001535 14 1 0.000000105 0.000001454 -0.000002114 15 8 0.000001548 0.000072338 -0.000045650 16 8 0.000023969 -0.000028524 -0.000000708 17 1 -0.000022816 -0.000001198 -0.000001281 18 8 -0.000005900 -0.000110704 -0.000013727 19 8 0.000024883 0.000024759 0.000053875 20 1 -0.000036646 -0.000017126 -0.000038217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184505 RMS 0.000041373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095036 RMS 0.000019672 Search for a local minimum. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -6.97D-07 DEPred=-2.92D-07 R= 2.38D+00 Trust test= 2.38D+00 RLast= 1.83D-02 DXMaxT set to 2.12D-01 ITU= 0 0 0 1 1 1 1 1 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00049 0.00166 0.00410 0.00504 0.00767 Eigenvalues --- 0.01019 0.01719 0.01899 0.03079 0.04369 Eigenvalues --- 0.04915 0.05464 0.05604 0.05727 0.05828 Eigenvalues --- 0.07128 0.07262 0.07974 0.08854 0.15426 Eigenvalues --- 0.15893 0.15991 0.15999 0.16007 0.16046 Eigenvalues --- 0.16152 0.16683 0.17159 0.18290 0.19831 Eigenvalues --- 0.21119 0.21711 0.22398 0.29684 0.29829 Eigenvalues --- 0.30970 0.33054 0.33275 0.33585 0.33731 Eigenvalues --- 0.33885 0.34068 0.34218 0.34316 0.34408 Eigenvalues --- 0.34810 0.35243 0.37306 0.37452 0.39707 Eigenvalues --- 0.44277 0.49289 0.54013 0.56497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.29456097D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.26577 -1.47371 -0.30211 0.68247 -0.17242 Iteration 1 RMS(Cart)= 0.00415848 RMS(Int)= 0.00001181 Iteration 2 RMS(Cart)= 0.00001372 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05902 0.00001 0.00003 0.00000 0.00003 2.05906 R2 2.05851 0.00000 0.00002 -0.00001 0.00001 2.05852 R3 2.05657 0.00001 0.00004 -0.00001 0.00003 2.05660 R4 2.86738 -0.00004 -0.00005 0.00002 -0.00003 2.86735 R5 2.06181 -0.00001 0.00006 -0.00005 0.00001 2.06182 R6 2.89928 0.00006 0.00024 0.00009 0.00033 2.89961 R7 2.69382 0.00004 -0.00010 0.00009 -0.00002 2.69380 R8 2.07516 0.00000 -0.00004 -0.00002 -0.00006 2.07510 R9 2.80586 -0.00001 0.00002 -0.00001 0.00000 2.80587 R10 2.70683 -0.00010 -0.00003 -0.00013 -0.00016 2.70667 R11 2.04482 0.00001 0.00004 -0.00001 0.00003 2.04484 R12 2.79886 -0.00001 -0.00003 0.00001 -0.00002 2.79884 R13 2.06418 0.00000 0.00007 0.00001 0.00008 2.06426 R14 2.07390 0.00001 0.00007 0.00000 0.00007 2.07397 R15 2.05912 0.00000 -0.00001 -0.00004 -0.00005 2.05907 R16 2.69818 -0.00002 -0.00004 -0.00004 -0.00008 2.69810 R17 1.81839 0.00002 0.00007 -0.00003 0.00004 1.81843 R18 2.69339 0.00002 -0.00002 0.00001 -0.00002 2.69338 R19 1.82692 0.00005 0.00009 -0.00001 0.00008 1.82700 A1 1.88698 0.00000 0.00006 -0.00007 0.00000 1.88697 A2 1.89690 0.00000 0.00001 -0.00003 -0.00002 1.89688 A3 1.91571 0.00000 -0.00010 0.00007 -0.00003 1.91568 A4 1.89950 0.00000 0.00005 -0.00003 0.00002 1.89953 A5 1.93479 0.00001 0.00000 -0.00002 -0.00002 1.93477 A6 1.92903 0.00000 -0.00003 0.00008 0.00005 1.92908 A7 1.91638 -0.00001 -0.00005 0.00010 0.00005 1.91642 A8 1.94805 0.00003 -0.00010 0.00014 0.00004 1.94809 A9 1.84679 0.00003 -0.00003 0.00017 0.00014 1.84693 A10 1.89885 0.00000 0.00003 -0.00007 -0.00003 1.89882 A11 1.88816 0.00001 0.00017 -0.00014 0.00003 1.88818 A12 1.96423 -0.00005 -0.00001 -0.00020 -0.00021 1.96402 A13 1.87006 0.00001 0.00003 0.00004 0.00007 1.87013 A14 1.98589 -0.00002 -0.00019 -0.00009 -0.00028 1.98562 A15 1.96867 -0.00003 -0.00016 0.00004 -0.00012 1.96855 A16 1.92878 0.00000 0.00019 -0.00008 0.00012 1.92889 A17 1.88411 0.00001 0.00013 0.00014 0.00028 1.88438 A18 1.82479 0.00002 0.00002 -0.00005 -0.00004 1.82475 A19 2.05104 -0.00001 -0.00032 -0.00007 -0.00039 2.05065 A20 2.11270 0.00001 0.00020 -0.00004 0.00016 2.11287 A21 2.08988 0.00000 0.00008 0.00006 0.00014 2.09002 A22 1.94544 0.00000 0.00002 0.00001 0.00003 1.94547 A23 1.93637 0.00000 0.00002 -0.00005 -0.00003 1.93634 A24 1.95046 0.00000 0.00005 0.00004 0.00009 1.95054 A25 1.85854 0.00000 -0.00006 -0.00005 -0.00012 1.85843 A26 1.89751 0.00000 -0.00006 -0.00001 -0.00007 1.89744 A27 1.87160 0.00000 0.00003 0.00007 0.00009 1.87169 A28 1.90274 0.00002 0.00001 0.00012 0.00013 1.90287 A29 1.75906 0.00002 0.00009 -0.00003 0.00006 1.75912 A30 1.91139 -0.00001 0.00011 -0.00010 0.00001 1.91140 A31 1.74728 -0.00003 0.00001 -0.00016 -0.00015 1.74713 D1 -1.17715 0.00000 0.00035 -0.00048 -0.00013 -1.17728 D2 0.93000 0.00001 0.00029 -0.00041 -0.00012 0.92988 D3 3.07219 -0.00002 0.00020 -0.00046 -0.00027 3.07192 D4 3.02265 0.00000 0.00033 -0.00043 -0.00010 3.02255 D5 -1.15339 0.00001 0.00028 -0.00036 -0.00008 -1.15347 D6 0.98880 -0.00002 0.00018 -0.00041 -0.00023 0.98857 D7 0.91492 0.00000 0.00028 -0.00043 -0.00015 0.91477 D8 3.02207 0.00001 0.00023 -0.00036 -0.00013 3.02194 D9 -1.11893 -0.00002 0.00013 -0.00041 -0.00028 -1.11921 D10 -1.13963 0.00001 -0.00072 0.00018 -0.00055 -1.14018 D11 0.99766 0.00000 -0.00058 0.00005 -0.00053 0.99713 D12 3.07262 0.00000 -0.00081 -0.00005 -0.00087 3.07175 D13 0.97772 0.00001 -0.00083 0.00034 -0.00048 0.97723 D14 3.11501 0.00001 -0.00068 0.00022 -0.00046 3.11455 D15 -1.09322 0.00000 -0.00092 0.00011 -0.00080 -1.09402 D16 3.07001 -0.00001 -0.00060 0.00000 -0.00061 3.06940 D17 -1.07588 -0.00002 -0.00046 -0.00013 -0.00059 -1.07647 D18 0.99908 -0.00002 -0.00069 -0.00023 -0.00092 0.99815 D19 2.75124 -0.00001 -0.00013 -0.00005 -0.00018 2.75106 D20 0.69839 -0.00002 -0.00013 -0.00019 -0.00032 0.69807 D21 -1.40008 0.00002 -0.00028 0.00012 -0.00016 -1.40024 D22 0.62017 0.00000 0.00502 0.00130 0.00632 0.62649 D23 -2.78097 0.00000 0.00488 0.00109 0.00598 -2.77499 D24 2.72482 0.00000 0.00507 0.00124 0.00630 2.73112 D25 -0.67633 0.00000 0.00493 0.00103 0.00596 -0.67036 D26 -1.53521 0.00003 0.00532 0.00134 0.00666 -1.52855 D27 1.34683 0.00003 0.00519 0.00113 0.00632 1.35315 D28 1.01949 0.00001 -0.00036 0.00041 0.00006 1.01954 D29 -1.04324 0.00000 -0.00039 0.00024 -0.00014 -1.04338 D30 -3.09725 -0.00002 -0.00067 0.00029 -0.00038 -3.09763 D31 0.71275 0.00000 0.00287 0.00168 0.00455 0.71730 D32 -1.35532 0.00000 0.00292 0.00177 0.00469 -1.35063 D33 2.84002 0.00001 0.00284 0.00169 0.00454 2.84456 D34 -2.69409 0.00000 0.00267 0.00145 0.00412 -2.68997 D35 1.52102 0.00000 0.00273 0.00154 0.00427 1.52529 D36 -0.56682 0.00000 0.00265 0.00146 0.00411 -0.56271 D37 -1.97562 0.00000 -0.00019 0.00080 0.00061 -1.97501 D38 -1.67903 0.00000 0.00052 -0.00028 0.00025 -1.67878 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.022510 0.001800 NO RMS Displacement 0.004159 0.001200 NO Predicted change in Energy=-1.946947D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.203256 -2.213397 1.734612 2 6 0 -0.379683 -2.180350 0.814650 3 1 0 0.202375 -2.658074 0.027495 4 1 0 -1.298494 -2.744245 0.963691 5 6 0 -0.691938 -0.739285 0.456687 6 1 0 -1.373946 -0.314504 1.194834 7 6 0 0.579075 0.118862 0.406505 8 1 0 0.984566 0.156908 1.426281 9 6 0 1.603943 -0.384594 -0.542605 10 1 0 1.254651 -0.833543 -1.463119 11 6 0 3.026538 0.005098 -0.408549 12 1 0 3.343664 0.007215 0.636762 13 1 0 3.191927 1.022237 -0.786139 14 1 0 3.681969 -0.658874 -0.971404 15 8 0 -1.367915 -0.788059 -0.797397 16 8 0 -2.138421 0.403256 -0.957494 17 1 0 -3.031279 0.045578 -0.928567 18 8 0 0.324645 1.462874 -0.018230 19 8 0 -0.612396 2.072337 0.866028 20 1 0 -1.431094 1.925064 0.373327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089606 0.000000 3 H 1.764083 1.089323 0.000000 4 H 1.769568 1.088303 1.771016 0.000000 5 C 2.146502 1.517336 2.160035 2.155187 0.000000 6 H 2.526801 2.148134 3.056107 2.441876 1.091070 7 C 2.710081 2.524316 2.827883 3.468876 1.534408 8 H 2.514728 2.774534 3.239220 3.720623 2.133996 9 C 3.239161 3.000275 2.730955 4.032495 2.528924 10 H 3.637982 3.110172 2.580335 4.007336 2.735644 11 C 4.181600 4.227852 3.906214 5.305453 3.889704 12 H 3.999820 4.322083 4.164453 5.406204 4.108013 13 H 5.075004 5.057221 4.810832 6.116549 4.442069 14 H 4.673383 4.690618 4.135478 5.735711 4.601844 15 O 3.303216 2.348141 2.577443 2.633042 1.425500 16 O 4.424677 3.592864 3.977596 3.781956 2.323278 17 H 4.760012 3.876148 4.322072 3.790290 2.829745 18 O 4.074575 3.803005 4.123015 4.615041 2.471536 19 O 4.448286 4.259359 4.872759 4.866182 2.842377 20 H 4.653070 4.260828 4.877805 4.708350 2.766235 6 7 8 9 10 6 H 0.000000 7 C 2.150246 0.000000 8 H 2.416273 1.098095 0.000000 9 C 3.448395 1.484800 2.133861 0.000000 10 H 3.774074 2.204308 3.066361 1.082084 0.000000 11 C 4.694383 2.582117 2.749417 1.481083 2.225988 12 H 4.761385 2.776407 2.492207 2.138002 3.079018 13 H 5.153477 3.010894 3.242844 2.135457 2.766815 14 H 5.511212 3.483024 3.700051 2.139461 2.482774 15 O 2.047748 2.462246 3.372220 3.009924 2.706124 16 O 2.394184 3.053876 3.936511 3.846833 3.646678 17 H 2.717581 3.849993 4.656685 4.671113 4.407697 18 O 2.741497 1.432307 2.056126 2.307534 2.868126 19 O 2.526872 2.333845 2.555981 3.596237 4.165925 20 H 2.386170 2.702638 3.173406 3.922360 4.265639 11 12 13 14 15 11 C 0.000000 12 H 1.092359 0.000000 13 H 1.097497 1.754406 0.000000 14 H 1.089612 1.773224 1.760852 0.000000 15 O 4.482356 4.988813 4.906063 5.054532 0.000000 16 O 5.209287 5.722915 5.368902 5.916524 1.427775 17 H 6.080231 6.564422 6.300987 6.750244 1.865191 18 O 3.094783 3.415031 3.000858 4.084358 2.922082 19 O 4.374913 4.468524 4.278462 5.410845 3.394062 20 H 4.916105 5.152268 4.850957 5.884595 2.955609 16 17 18 19 20 16 O 0.000000 17 H 0.962271 0.000000 18 O 2.841074 3.754953 0.000000 19 O 2.905137 3.630333 1.425273 0.000000 20 H 2.141798 2.790696 1.857299 0.966804 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 -0.205275 2.213418 1.740959 2 6 0 0.385128 2.177224 0.825888 3 1 0 -0.188283 2.656971 0.033634 4 1 0 1.305128 2.737198 0.982204 5 6 0 0.694037 0.734575 0.471419 6 1 0 1.368032 0.307302 1.215464 7 6 0 -0.580256 -0.118044 0.411218 8 1 0 -0.994358 -0.153652 1.427615 9 6 0 -1.595000 0.389264 -0.546679 10 1 0 -1.236121 0.836081 -1.464539 11 6 0 -3.020349 0.005877 -0.424196 12 1 0 -3.346146 0.005828 0.618447 13 1 0 -3.187046 -1.010777 -0.802518 14 1 0 -3.668177 0.672337 -0.992883 15 8 0 1.380606 0.779577 -0.777039 16 8 0 2.147196 -0.415197 -0.930000 17 1 0 3.041339 -0.061404 -0.893882 18 8 0 -0.328190 -1.463432 -0.010561 19 8 0 0.598806 -2.076404 0.881821 20 1 0 1.422202 -1.933031 0.395843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8472367 1.3202938 0.9673711 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.5948675180 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.5833243540 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p061.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000003 0.000125 -0.001216 Ang= 0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -497.835612351 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0057 = 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 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 0.000008214 0.000001284 -0.000000817 2 6 -0.000024408 0.000047622 -0.000015934 3 1 -0.000000592 -0.000000927 0.000002256 4 1 0.000003100 -0.000000889 0.000003296 5 6 0.000006093 -0.000085184 0.000084859 6 1 0.000003911 0.000003953 -0.000011129 7 6 0.000020926 0.000122634 -0.000021689 8 1 0.000001162 -0.000003559 -0.000003331 9 6 0.000002416 -0.000030078 0.000004563 10 1 0.000002923 0.000008381 -0.000005819 11 6 -0.000000929 -0.000000658 -0.000000151 12 1 -0.000001079 0.000001543 -0.000001993 13 1 -0.000003639 0.000000867 0.000000623 14 1 -0.000002972 0.000002119 0.000002075 15 8 0.000000284 0.000030746 -0.000056773 16 8 -0.000004605 -0.000029752 -0.000000515 17 1 -0.000004022 0.000006473 -0.000002112 18 8 0.000022673 -0.000100328 -0.000009988 19 8 -0.000013253 0.000030119 0.000042829 20 1 -0.000016205 -0.000004367 -0.000010250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122634 RMS 0.000030012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076071 RMS 0.000014785 Search for a local minimum. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -5.42D-07 DEPred=-1.95D-07 R= 2.78D+00 Trust test= 2.78D+00 RLast= 1.89D-02 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 1 1 1 1 1 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00049 0.00154 0.00389 0.00496 0.00767 Eigenvalues --- 0.00994 0.01699 0.01942 0.03146 0.04401 Eigenvalues --- 0.04906 0.05428 0.05608 0.05717 0.05802 Eigenvalues --- 0.07125 0.07264 0.07925 0.08763 0.15440 Eigenvalues --- 0.15856 0.15993 0.15998 0.16013 0.16048 Eigenvalues --- 0.16128 0.16686 0.17110 0.18198 0.19253 Eigenvalues --- 0.20353 0.21447 0.22013 0.29237 0.29780 Eigenvalues --- 0.30770 0.33101 0.33260 0.33585 0.33758 Eigenvalues --- 0.33886 0.34069 0.34197 0.34307 0.34385 Eigenvalues --- 0.34762 0.35137 0.37218 0.37603 0.40008 Eigenvalues --- 0.42039 0.50562 0.53575 0.54868 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.30455595D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.52157 -0.70722 0.02911 0.16569 -0.00916 Iteration 1 RMS(Cart)= 0.00131563 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05906 0.00000 0.00002 0.00000 0.00002 2.05908 R2 2.05852 0.00000 0.00000 0.00001 0.00001 2.05853 R3 2.05660 0.00000 0.00001 -0.00001 0.00001 2.05660 R4 2.86735 -0.00005 -0.00008 -0.00012 -0.00020 2.86715 R5 2.06182 -0.00001 -0.00002 0.00000 -0.00001 2.06181 R6 2.89961 0.00003 0.00019 -0.00003 0.00016 2.89977 R7 2.69380 0.00005 0.00008 0.00007 0.00015 2.69395 R8 2.07510 0.00000 -0.00001 -0.00001 -0.00002 2.07508 R9 2.80587 0.00001 0.00001 0.00005 0.00006 2.80593 R10 2.70667 -0.00008 -0.00018 -0.00010 -0.00028 2.70639 R11 2.04484 0.00000 0.00002 0.00000 0.00002 2.04486 R12 2.79884 -0.00001 -0.00001 0.00000 -0.00001 2.79883 R13 2.06426 0.00000 0.00001 0.00001 0.00001 2.06427 R14 2.07397 0.00000 0.00002 0.00000 0.00002 2.07399 R15 2.05907 0.00000 0.00000 -0.00002 -0.00002 2.05905 R16 2.69810 -0.00001 -0.00006 -0.00003 -0.00008 2.69802 R17 1.81843 0.00000 0.00002 0.00000 0.00002 1.81844 R18 2.69338 0.00005 0.00004 0.00011 0.00016 2.69353 R19 1.82700 0.00002 0.00005 -0.00001 0.00004 1.82704 A1 1.88697 0.00000 -0.00004 -0.00001 -0.00005 1.88692 A2 1.89688 0.00000 -0.00001 0.00002 0.00001 1.89689 A3 1.91568 0.00000 0.00000 -0.00001 -0.00002 1.91567 A4 1.89953 0.00000 -0.00001 0.00002 0.00000 1.89953 A5 1.93477 0.00000 0.00001 -0.00003 -0.00002 1.93475 A6 1.92908 0.00000 0.00005 0.00002 0.00007 1.92914 A7 1.91642 0.00000 0.00007 0.00006 0.00013 1.91655 A8 1.94809 0.00001 0.00011 -0.00005 0.00007 1.94816 A9 1.84693 0.00000 0.00012 -0.00007 0.00005 1.84698 A10 1.89882 0.00000 -0.00004 0.00005 0.00001 1.89883 A11 1.88818 0.00001 -0.00003 0.00006 0.00002 1.88821 A12 1.96402 -0.00002 -0.00022 -0.00006 -0.00027 1.96375 A13 1.87013 0.00001 0.00005 0.00002 0.00007 1.87020 A14 1.98562 -0.00002 -0.00016 -0.00005 -0.00021 1.98541 A15 1.96855 -0.00001 -0.00007 -0.00008 -0.00015 1.96840 A16 1.92889 0.00000 0.00000 0.00002 0.00003 1.92892 A17 1.88438 0.00000 0.00017 0.00000 0.00018 1.88456 A18 1.82475 0.00002 0.00003 0.00008 0.00011 1.82485 A19 2.05065 0.00000 -0.00012 -0.00001 -0.00012 2.05052 A20 2.11287 0.00000 0.00004 -0.00002 0.00002 2.11289 A21 2.09002 0.00000 -0.00004 0.00003 -0.00002 2.09001 A22 1.94547 0.00000 0.00003 -0.00001 0.00002 1.94550 A23 1.93634 0.00000 -0.00002 -0.00002 -0.00005 1.93629 A24 1.95054 0.00000 0.00001 0.00001 0.00002 1.95057 A25 1.85843 0.00000 -0.00001 -0.00001 -0.00002 1.85841 A26 1.89744 0.00000 0.00000 -0.00001 -0.00001 1.89743 A27 1.87169 0.00000 -0.00001 0.00005 0.00003 1.87173 A28 1.90287 0.00002 0.00008 -0.00005 0.00002 1.90289 A29 1.75912 0.00002 0.00005 0.00008 0.00012 1.75925 A30 1.91140 0.00001 0.00000 0.00002 0.00001 1.91142 A31 1.74713 0.00000 -0.00012 0.00015 0.00003 1.74716 D1 -1.17728 0.00000 -0.00047 -0.00031 -0.00077 -1.17806 D2 0.92988 0.00000 -0.00040 -0.00023 -0.00063 0.92925 D3 3.07192 -0.00001 -0.00053 -0.00037 -0.00089 3.07103 D4 3.02255 0.00000 -0.00042 -0.00027 -0.00069 3.02186 D5 -1.15347 0.00001 -0.00036 -0.00019 -0.00055 -1.15402 D6 0.98857 -0.00001 -0.00048 -0.00033 -0.00081 0.98776 D7 0.91477 0.00000 -0.00045 -0.00028 -0.00073 0.91405 D8 3.02194 0.00001 -0.00038 -0.00020 -0.00058 3.02135 D9 -1.11921 -0.00001 -0.00050 -0.00034 -0.00085 -1.12006 D10 -1.14018 0.00000 -0.00036 0.00018 -0.00018 -1.14037 D11 0.99713 0.00000 -0.00043 0.00019 -0.00024 0.99690 D12 3.07175 0.00000 -0.00056 0.00020 -0.00036 3.07139 D13 0.97723 0.00001 -0.00024 0.00026 0.00003 0.97726 D14 3.11455 0.00000 -0.00030 0.00028 -0.00002 3.11452 D15 -1.09402 0.00001 -0.00043 0.00029 -0.00015 -1.09416 D16 3.06940 0.00000 -0.00044 0.00033 -0.00011 3.06930 D17 -1.07647 0.00000 -0.00051 0.00035 -0.00016 -1.07663 D18 0.99815 0.00000 -0.00064 0.00036 -0.00028 0.99787 D19 2.75106 -0.00001 -0.00041 -0.00028 -0.00069 2.75038 D20 0.69807 -0.00001 -0.00053 -0.00035 -0.00087 0.69720 D21 -1.40024 0.00000 -0.00032 -0.00041 -0.00073 -1.40098 D22 0.62649 0.00000 0.00189 0.00041 0.00230 0.62879 D23 -2.77499 0.00000 0.00136 0.00042 0.00179 -2.77321 D24 2.73112 0.00000 0.00184 0.00042 0.00226 2.73338 D25 -0.67036 0.00000 0.00131 0.00044 0.00175 -0.66861 D26 -1.52855 0.00001 0.00205 0.00048 0.00254 -1.52601 D27 1.35315 0.00001 0.00153 0.00050 0.00203 1.35518 D28 1.01954 0.00002 0.00030 0.00000 0.00029 1.01983 D29 -1.04338 0.00001 0.00017 0.00001 0.00018 -1.04320 D30 -3.09763 0.00000 0.00007 -0.00005 0.00002 -3.09761 D31 0.71730 0.00000 0.00047 0.00082 0.00129 0.71859 D32 -1.35063 0.00000 0.00048 0.00086 0.00133 -1.34930 D33 2.84456 0.00000 0.00050 0.00081 0.00131 2.84587 D34 -2.68997 0.00000 -0.00007 0.00083 0.00076 -2.68921 D35 1.52529 0.00000 -0.00007 0.00086 0.00080 1.52608 D36 -0.56271 0.00000 -0.00004 0.00081 0.00077 -0.56194 D37 -1.97501 0.00000 0.00063 -0.00025 0.00038 -1.97463 D38 -1.67878 0.00000 0.00007 -0.00016 -0.00010 -1.67887 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.006723 0.001800 NO RMS Displacement 0.001316 0.001200 NO Predicted change in Energy=-5.607619D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.204530 -2.212738 1.734167 2 6 0 -0.379152 -2.179922 0.814655 3 1 0 0.202395 -2.657692 0.027143 4 1 0 -1.297756 -2.743946 0.964500 5 6 0 -0.691797 -0.739047 0.456713 6 1 0 -1.373869 -0.314318 1.194821 7 6 0 0.579018 0.119526 0.406209 8 1 0 0.984662 0.157949 1.425897 9 6 0 1.603798 -0.384098 -0.542958 10 1 0 1.254323 -0.831416 -1.464206 11 6 0 3.026724 0.004048 -0.407997 12 1 0 3.343822 0.003657 0.637331 13 1 0 3.192976 1.021875 -0.783380 14 1 0 3.681610 -0.659270 -0.972237 15 8 0 -1.367739 -0.787946 -0.797473 16 8 0 -2.139274 0.402704 -0.957164 17 1 0 -3.031873 0.044375 -0.928051 18 8 0 0.323978 1.463124 -0.018968 19 8 0 -0.613051 2.072666 0.865384 20 1 0 -1.431880 1.924973 0.372980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089616 0.000000 3 H 1.764063 1.089328 0.000000 4 H 1.769585 1.088306 1.771025 0.000000 5 C 2.146406 1.517231 2.159932 2.155145 0.000000 6 H 2.527101 2.148131 3.056056 2.441707 1.091064 7 C 2.709828 2.524357 2.828157 3.468925 1.534493 8 H 2.514715 2.774751 3.239797 3.720660 2.134112 9 C 3.238390 3.000031 2.730966 4.032409 2.528851 10 H 3.638641 3.111256 2.581852 4.008677 2.736027 11 C 4.179448 4.226652 3.905258 5.304370 3.889385 12 H 3.996324 4.319721 4.162172 5.403758 4.107366 13 H 5.072630 5.056215 4.810378 6.115812 4.441862 14 H 4.672041 4.689899 4.134899 5.735060 4.601625 15 O 3.303220 2.348160 2.577064 2.633511 1.425577 16 O 4.424615 3.592677 3.977222 3.781845 2.323323 17 H 4.759860 3.875751 4.321348 3.789939 2.829713 18 O 4.074274 3.802775 4.122867 4.614831 2.471362 19 O 4.448360 4.259317 4.872769 4.866045 2.842348 20 H 4.653098 4.260690 4.877630 4.708151 2.766177 6 7 8 9 10 6 H 0.000000 7 C 2.150324 0.000000 8 H 2.416423 1.098083 0.000000 9 C 3.448368 1.484833 2.133901 0.000000 10 H 3.774282 2.204264 3.066635 1.082092 0.000000 11 C 4.694209 2.582156 2.748976 1.481077 2.225979 12 H 4.761146 2.776866 2.492243 2.138018 3.078930 13 H 5.153131 3.010338 3.240975 2.135427 2.767054 14 H 5.511171 3.483205 3.700327 2.139464 2.482618 15 O 2.047827 2.462157 3.372222 3.009635 2.705852 16 O 2.393951 3.054191 3.936732 3.847234 3.646456 17 H 2.717392 3.850250 4.656879 4.671330 4.407488 18 O 2.741398 1.432158 2.056117 2.307539 2.866909 19 O 2.526868 2.333801 2.555974 3.596322 4.165065 20 H 2.386045 2.702676 3.173434 3.922511 4.264812 11 12 13 14 15 11 C 0.000000 12 H 1.092366 0.000000 13 H 1.097508 1.754406 0.000000 14 H 1.089603 1.773213 1.760874 0.000000 15 O 4.482215 4.988397 4.906707 5.054011 0.000000 16 O 5.210378 5.724158 5.370890 5.916985 1.427731 17 H 6.081009 6.565178 6.302791 6.750402 1.865248 18 O 3.095978 3.417635 3.001696 4.084969 2.921522 19 O 4.375916 4.470978 4.278835 5.411510 3.393780 20 H 4.917218 5.154480 4.852015 5.885211 2.955335 16 17 18 19 20 16 O 0.000000 17 H 0.962279 0.000000 18 O 2.841181 3.755132 0.000000 19 O 2.905134 3.630574 1.425357 0.000000 20 H 2.141726 2.790933 1.857408 0.966827 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 -0.208445 2.212753 1.740507 2 6 0 0.382802 2.177177 0.825945 3 1 0 -0.190373 2.656521 0.033269 4 1 0 1.302170 2.737952 0.983118 5 6 0 0.693177 0.734926 0.471585 6 1 0 1.367480 0.308222 1.215667 7 6 0 -0.580296 -0.119044 0.410988 8 1 0 -0.994613 -0.155287 1.427263 9 6 0 -1.595236 0.387658 -0.547071 10 1 0 -1.236419 0.833065 -1.465649 11 6 0 -3.020651 0.004793 -0.423794 12 1 0 -3.346499 0.007059 0.618838 13 1 0 -3.187464 -1.012679 -0.799888 14 1 0 -3.668358 0.670105 -0.993943 15 8 0 1.379785 0.780498 -0.776919 16 8 0 2.148280 -0.413066 -0.929351 17 1 0 3.041906 -0.057971 -0.892988 18 8 0 -0.326606 -1.463855 -0.011150 19 8 0 0.600744 -2.076199 0.881430 20 1 0 1.424207 -1.931830 0.395815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8475620 1.3201844 0.9672852 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.5952967736 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.5837536451 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p061.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 0.000047 -0.000396 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.835612500 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0057 = 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 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 0.000003267 -0.000003321 -0.000001083 2 6 -0.000009701 0.000008661 0.000002591 3 1 -0.000000937 0.000000903 0.000002587 4 1 0.000004470 -0.000001651 0.000001934 5 6 0.000017291 -0.000031353 0.000034878 6 1 0.000001361 -0.000000445 -0.000013864 7 6 -0.000010033 0.000038865 -0.000004033 8 1 0.000002555 -0.000002634 -0.000002708 9 6 0.000000757 -0.000004411 -0.000000725 10 1 0.000001655 0.000002048 0.000002541 11 6 0.000002198 0.000003666 0.000000502 12 1 -0.000001405 0.000001140 -0.000001908 13 1 -0.000002150 -0.000001542 0.000000971 14 1 -0.000001950 0.000002030 0.000002135 15 8 -0.000008067 0.000012250 -0.000019033 16 8 -0.000011693 -0.000007327 -0.000006010 17 1 0.000006651 0.000001606 -0.000000444 18 8 0.000002844 -0.000023207 -0.000008297 19 8 -0.000004045 0.000009076 0.000016618 20 1 0.000006933 -0.000004353 -0.000006653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038865 RMS 0.000010493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027160 RMS 0.000005597 Search for a local minimum. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.49D-07 DEPred=-5.61D-08 R= 2.66D+00 Trust test= 2.66D+00 RLast= 6.47D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00049 0.00171 0.00342 0.00505 0.00762 Eigenvalues --- 0.00960 0.01595 0.01861 0.03144 0.04316 Eigenvalues --- 0.04885 0.05399 0.05609 0.05691 0.05910 Eigenvalues --- 0.07124 0.07264 0.07861 0.08847 0.15386 Eigenvalues --- 0.15631 0.15981 0.15996 0.16012 0.16051 Eigenvalues --- 0.16114 0.16583 0.16994 0.17794 0.19173 Eigenvalues --- 0.20079 0.21347 0.22127 0.28925 0.29916 Eigenvalues --- 0.30793 0.33105 0.33267 0.33586 0.33841 Eigenvalues --- 0.33887 0.34080 0.34143 0.34263 0.34334 Eigenvalues --- 0.34798 0.35121 0.36069 0.37332 0.38584 Eigenvalues --- 0.40155 0.48853 0.53147 0.55200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.74761291D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.05723 0.14411 -0.46411 0.24589 0.01688 Iteration 1 RMS(Cart)= 0.00018039 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05908 0.00000 0.00001 0.00000 0.00000 2.05908 R2 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R3 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R4 2.86715 0.00000 -0.00005 0.00000 -0.00005 2.86710 R5 2.06181 -0.00001 -0.00002 -0.00002 -0.00003 2.06178 R6 2.89977 0.00001 0.00006 -0.00001 0.00005 2.89982 R7 2.69395 0.00003 0.00007 0.00003 0.00010 2.69405 R8 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 R9 2.80593 0.00000 0.00001 0.00001 0.00001 2.80594 R10 2.70639 -0.00002 -0.00011 0.00000 -0.00011 2.70628 R11 2.04486 0.00000 0.00000 -0.00001 -0.00001 2.04485 R12 2.79883 0.00000 0.00000 0.00000 0.00000 2.79883 R13 2.06427 0.00000 -0.00001 0.00000 -0.00001 2.06427 R14 2.07399 0.00000 0.00000 -0.00001 -0.00001 2.07398 R15 2.05905 0.00000 0.00000 -0.00001 -0.00001 2.05904 R16 2.69802 0.00000 -0.00002 0.00001 -0.00002 2.69800 R17 1.81844 -0.00001 0.00000 -0.00001 -0.00001 1.81844 R18 2.69353 0.00001 0.00003 0.00001 0.00005 2.69358 R19 1.82704 0.00000 0.00001 -0.00001 0.00000 1.82704 A1 1.88692 0.00000 -0.00003 -0.00001 -0.00004 1.88688 A2 1.89689 0.00000 0.00000 0.00000 -0.00001 1.89689 A3 1.91567 0.00001 0.00001 0.00002 0.00004 1.91570 A4 1.89953 0.00000 -0.00001 0.00000 -0.00002 1.89951 A5 1.93475 0.00000 0.00000 -0.00003 -0.00002 1.93473 A6 1.92914 0.00000 0.00003 0.00002 0.00005 1.92919 A7 1.91655 0.00000 0.00004 0.00002 0.00006 1.91662 A8 1.94816 0.00001 0.00008 0.00001 0.00009 1.94825 A9 1.84698 0.00000 0.00007 -0.00001 0.00006 1.84704 A10 1.89883 0.00000 -0.00003 0.00001 -0.00001 1.89881 A11 1.88821 0.00000 -0.00004 -0.00005 -0.00009 1.88812 A12 1.96375 -0.00001 -0.00012 0.00001 -0.00011 1.96363 A13 1.87020 0.00000 0.00002 0.00001 0.00003 1.87023 A14 1.98541 -0.00001 -0.00004 -0.00001 -0.00005 1.98535 A15 1.96840 0.00001 -0.00004 0.00004 0.00001 1.96841 A16 1.92892 0.00000 -0.00002 -0.00003 -0.00005 1.92887 A17 1.88456 0.00000 0.00006 -0.00001 0.00006 1.88462 A18 1.82485 0.00000 0.00002 -0.00001 0.00001 1.82487 A19 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 A20 2.11289 0.00000 -0.00002 -0.00001 -0.00003 2.11286 A21 2.09001 0.00000 -0.00005 0.00003 -0.00001 2.08999 A22 1.94550 0.00000 0.00001 -0.00001 0.00000 1.94550 A23 1.93629 0.00000 -0.00002 0.00000 -0.00002 1.93627 A24 1.95057 0.00000 -0.00001 0.00000 0.00000 1.95056 A25 1.85841 0.00000 0.00001 -0.00001 0.00000 1.85841 A26 1.89743 0.00000 0.00001 -0.00001 0.00000 1.89743 A27 1.87173 0.00000 -0.00001 0.00002 0.00001 1.87174 A28 1.90289 0.00002 0.00004 0.00000 0.00003 1.90292 A29 1.75925 0.00000 0.00003 -0.00001 0.00002 1.75926 A30 1.91142 0.00000 -0.00004 0.00002 -0.00002 1.91140 A31 1.74716 -0.00002 -0.00006 -0.00005 -0.00010 1.74706 D1 -1.17806 0.00000 -0.00034 -0.00013 -0.00048 -1.17854 D2 0.92925 0.00000 -0.00030 -0.00009 -0.00039 0.92886 D3 3.07103 0.00000 -0.00035 -0.00009 -0.00044 3.07059 D4 3.02186 0.00000 -0.00032 -0.00012 -0.00044 3.02142 D5 -1.15402 0.00000 -0.00027 -0.00008 -0.00035 -1.15437 D6 0.98776 0.00000 -0.00033 -0.00007 -0.00040 0.98736 D7 0.91405 0.00000 -0.00032 -0.00011 -0.00043 0.91362 D8 3.02135 0.00000 -0.00028 -0.00007 -0.00035 3.02101 D9 -1.12006 0.00000 -0.00033 -0.00006 -0.00039 -1.12045 D10 -1.14037 0.00000 -0.00001 -0.00001 -0.00001 -1.14038 D11 0.99690 0.00000 -0.00005 -0.00004 -0.00009 0.99680 D12 3.07139 0.00000 -0.00008 -0.00003 -0.00011 3.07129 D13 0.97726 0.00001 0.00007 0.00004 0.00011 0.97737 D14 3.11452 0.00000 0.00003 0.00000 0.00003 3.11456 D15 -1.09416 0.00000 0.00001 0.00001 0.00002 -1.09414 D16 3.06930 0.00000 -0.00007 -0.00001 -0.00007 3.06922 D17 -1.07663 0.00000 -0.00011 -0.00004 -0.00015 -1.07678 D18 0.99787 0.00000 -0.00013 -0.00003 -0.00017 0.99771 D19 2.75038 0.00000 -0.00024 -0.00004 -0.00027 2.75010 D20 0.69720 0.00000 -0.00030 -0.00003 -0.00033 0.69687 D21 -1.40098 0.00000 -0.00017 -0.00002 -0.00019 -1.40117 D22 0.62879 0.00000 0.00002 0.00005 0.00006 0.62885 D23 -2.77321 0.00000 -0.00026 0.00015 -0.00011 -2.77332 D24 2.73338 0.00000 -0.00001 0.00003 0.00003 2.73341 D25 -0.66861 0.00000 -0.00029 0.00014 -0.00015 -0.66877 D26 -1.52601 0.00000 0.00007 0.00000 0.00008 -1.52593 D27 1.35518 0.00000 -0.00021 0.00011 -0.00010 1.35508 D28 1.01983 0.00001 0.00015 0.00013 0.00028 1.02011 D29 -1.04320 0.00000 0.00011 0.00009 0.00020 -1.04300 D30 -3.09761 0.00000 0.00009 0.00014 0.00023 -3.09739 D31 0.71859 0.00000 -0.00034 0.00041 0.00006 0.71865 D32 -1.34930 0.00000 -0.00036 0.00042 0.00007 -1.34923 D33 2.84587 0.00000 -0.00032 0.00039 0.00007 2.84593 D34 -2.68921 0.00000 -0.00062 0.00051 -0.00012 -2.68933 D35 1.52608 0.00000 -0.00063 0.00052 -0.00011 1.52597 D36 -0.56194 0.00000 -0.00060 0.00049 -0.00011 -0.56205 D37 -1.97463 0.00000 0.00018 0.00018 0.00037 -1.97426 D38 -1.67887 0.00000 -0.00011 -0.00005 -0.00015 -1.67903 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000712 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-1.120695D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5172 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0911 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5345 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4256 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0981 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4848 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4322 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0821 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4811 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0924 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0975 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0896 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4277 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9623 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4254 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9668 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.1128 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6839 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.7595 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.8352 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.8532 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5318 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.8104 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.6211 -DE/DX = 0.0 ! ! A9 A(2,5,15) 105.8241 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.7948 -DE/DX = 0.0 ! ! A11 A(6,5,15) 108.1864 -DE/DX = 0.0 ! ! A12 A(7,5,15) 112.5143 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.1545 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.7555 -DE/DX = 0.0 ! ! A15 A(5,7,18) 112.7808 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.519 -DE/DX = 0.0 ! ! A17 A(8,7,18) 107.9773 -DE/DX = 0.0 ! ! A18 A(9,7,18) 104.5564 -DE/DX = 0.0 ! ! A19 A(7,9,10) 117.4863 -DE/DX = 0.0 ! ! A20 A(7,9,11) 121.0596 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.7486 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.4688 -DE/DX = 0.0 ! ! A23 A(9,11,13) 110.9412 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.7592 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.4789 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.7145 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.2421 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.0277 -DE/DX = 0.0 ! ! A29 A(15,16,17) 100.7974 -DE/DX = 0.0 ! ! A30 A(7,18,19) 109.5161 -DE/DX = 0.0 ! ! A31 A(18,19,20) 100.1049 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -67.4978 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 53.2421 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) 175.9568 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 173.1397 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -66.1204 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 56.5943 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 52.371 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 173.1108 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -64.1744 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -65.3382 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 57.1179 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 175.978 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 55.9929 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 178.449 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -62.6909 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) 175.8578 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) -61.6861 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 57.1739 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 157.5851 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 39.9466 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -80.2701 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 36.027 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -158.893 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 156.6113 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -38.3088 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) -87.4339 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) 77.6461 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) 58.4322 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) -59.7708 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) -177.4802 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 41.1723 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -77.3091 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) 163.0562 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -154.0805 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 87.4381 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) -32.1966 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) -113.1379 -DE/DX = 0.0 ! ! D38 D(7,18,19,20) -96.1924 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.204530 -2.212738 1.734167 2 6 0 -0.379152 -2.179922 0.814655 3 1 0 0.202395 -2.657692 0.027143 4 1 0 -1.297756 -2.743946 0.964500 5 6 0 -0.691797 -0.739047 0.456713 6 1 0 -1.373869 -0.314318 1.194821 7 6 0 0.579018 0.119526 0.406209 8 1 0 0.984662 0.157949 1.425897 9 6 0 1.603798 -0.384098 -0.542958 10 1 0 1.254323 -0.831416 -1.464206 11 6 0 3.026724 0.004048 -0.407997 12 1 0 3.343822 0.003657 0.637331 13 1 0 3.192976 1.021875 -0.783380 14 1 0 3.681610 -0.659270 -0.972237 15 8 0 -1.367739 -0.787946 -0.797473 16 8 0 -2.139274 0.402704 -0.957164 17 1 0 -3.031873 0.044375 -0.928051 18 8 0 0.323978 1.463124 -0.018968 19 8 0 -0.613051 2.072666 0.865384 20 1 0 -1.431880 1.924973 0.372980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089616 0.000000 3 H 1.764063 1.089328 0.000000 4 H 1.769585 1.088306 1.771025 0.000000 5 C 2.146406 1.517231 2.159932 2.155145 0.000000 6 H 2.527101 2.148131 3.056056 2.441707 1.091064 7 C 2.709828 2.524357 2.828157 3.468925 1.534493 8 H 2.514715 2.774751 3.239797 3.720660 2.134112 9 C 3.238390 3.000031 2.730966 4.032409 2.528851 10 H 3.638641 3.111256 2.581852 4.008677 2.736027 11 C 4.179448 4.226652 3.905258 5.304370 3.889385 12 H 3.996324 4.319721 4.162172 5.403758 4.107366 13 H 5.072630 5.056215 4.810378 6.115812 4.441862 14 H 4.672041 4.689899 4.134899 5.735060 4.601625 15 O 3.303220 2.348160 2.577064 2.633511 1.425577 16 O 4.424615 3.592677 3.977222 3.781845 2.323323 17 H 4.759860 3.875751 4.321348 3.789939 2.829713 18 O 4.074274 3.802775 4.122867 4.614831 2.471362 19 O 4.448360 4.259317 4.872769 4.866045 2.842348 20 H 4.653098 4.260690 4.877630 4.708151 2.766177 6 7 8 9 10 6 H 0.000000 7 C 2.150324 0.000000 8 H 2.416423 1.098083 0.000000 9 C 3.448368 1.484833 2.133901 0.000000 10 H 3.774282 2.204264 3.066635 1.082092 0.000000 11 C 4.694209 2.582156 2.748976 1.481077 2.225979 12 H 4.761146 2.776866 2.492243 2.138018 3.078930 13 H 5.153131 3.010338 3.240975 2.135427 2.767054 14 H 5.511171 3.483205 3.700327 2.139464 2.482618 15 O 2.047827 2.462157 3.372222 3.009635 2.705852 16 O 2.393951 3.054191 3.936732 3.847234 3.646456 17 H 2.717392 3.850250 4.656879 4.671330 4.407488 18 O 2.741398 1.432158 2.056117 2.307539 2.866909 19 O 2.526868 2.333801 2.555974 3.596322 4.165065 20 H 2.386045 2.702676 3.173434 3.922511 4.264812 11 12 13 14 15 11 C 0.000000 12 H 1.092366 0.000000 13 H 1.097508 1.754406 0.000000 14 H 1.089603 1.773213 1.760874 0.000000 15 O 4.482215 4.988397 4.906707 5.054011 0.000000 16 O 5.210378 5.724158 5.370890 5.916985 1.427731 17 H 6.081009 6.565178 6.302791 6.750402 1.865248 18 O 3.095978 3.417635 3.001696 4.084969 2.921522 19 O 4.375916 4.470978 4.278835 5.411510 3.393780 20 H 4.917218 5.154480 4.852015 5.885211 2.955335 16 17 18 19 20 16 O 0.000000 17 H 0.962279 0.000000 18 O 2.841181 3.755132 0.000000 19 O 2.905134 3.630574 1.425357 0.000000 20 H 2.141726 2.790933 1.857408 0.966827 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 -0.208445 2.212753 1.740507 2 6 0 0.382802 2.177177 0.825945 3 1 0 -0.190373 2.656521 0.033269 4 1 0 1.302170 2.737952 0.983118 5 6 0 0.693177 0.734926 0.471585 6 1 0 1.367480 0.308222 1.215667 7 6 0 -0.580296 -0.119044 0.410988 8 1 0 -0.994613 -0.155287 1.427263 9 6 0 -1.595236 0.387658 -0.547071 10 1 0 -1.236419 0.833065 -1.465649 11 6 0 -3.020651 0.004793 -0.423794 12 1 0 -3.346499 0.007059 0.618838 13 1 0 -3.187464 -1.012679 -0.799888 14 1 0 -3.668358 0.670105 -0.993943 15 8 0 1.379785 0.780498 -0.776919 16 8 0 2.148280 -0.413066 -0.929351 17 1 0 3.041906 -0.057971 -0.892988 18 8 0 -0.326606 -1.463855 -0.011150 19 8 0 0.600744 -2.076199 0.881430 20 1 0 1.424207 -1.931830 0.395815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8475620 1.3201844 0.9672852 ********************************************************************** 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 -- -19.32577 -19.32394 -19.30327 -19.29455 -10.34949 Alpha occ. eigenvalues -- -10.34181 -10.30218 -10.28991 -10.28183 -1.24927 Alpha occ. eigenvalues -- -1.22318 -1.03897 -1.00565 -0.88968 -0.85816 Alpha occ. eigenvalues -- -0.78406 -0.72105 -0.67057 -0.63772 -0.62845 Alpha occ. eigenvalues -- -0.59938 -0.56554 -0.55596 -0.52971 -0.52239 Alpha occ. eigenvalues -- -0.49972 -0.49695 -0.49093 -0.48502 -0.46090 Alpha occ. eigenvalues -- -0.45467 -0.42854 -0.40535 -0.38016 -0.37227 Alpha occ. eigenvalues -- -0.34443 -0.28783 Alpha virt. eigenvalues -- 0.02621 0.03204 0.03777 0.04022 0.05386 Alpha virt. eigenvalues -- 0.05403 0.05852 0.06217 0.06446 0.07737 Alpha virt. eigenvalues -- 0.07874 0.09082 0.09999 0.10290 0.11714 Alpha virt. eigenvalues -- 0.11742 0.11994 0.12043 0.12264 0.12678 Alpha virt. eigenvalues -- 0.13293 0.13655 0.13961 0.15267 0.15677 Alpha virt. eigenvalues -- 0.15827 0.16378 0.16600 0.16929 0.17647 Alpha virt. eigenvalues -- 0.18321 0.18652 0.19985 0.20375 0.20728 Alpha virt. eigenvalues -- 0.21268 0.21849 0.22309 0.22459 0.22961 Alpha virt. eigenvalues -- 0.23472 0.24069 0.24740 0.25281 0.25661 Alpha virt. eigenvalues -- 0.26111 0.26306 0.26939 0.27402 0.28611 Alpha virt. eigenvalues -- 0.29026 0.29103 0.29653 0.30125 0.30900 Alpha virt. eigenvalues -- 0.31464 0.32190 0.32350 0.32616 0.33014 Alpha virt. eigenvalues -- 0.34368 0.34980 0.35215 0.35630 0.36275 Alpha virt. eigenvalues -- 0.36713 0.36928 0.37470 0.37790 0.38511 Alpha virt. eigenvalues -- 0.38661 0.38784 0.39372 0.39609 0.40467 Alpha virt. eigenvalues -- 0.40761 0.40944 0.41438 0.42219 0.42820 Alpha virt. eigenvalues -- 0.43033 0.43503 0.43760 0.44488 0.44654 Alpha virt. eigenvalues -- 0.45224 0.46027 0.46386 0.46952 0.47129 Alpha virt. eigenvalues -- 0.47431 0.47833 0.48499 0.49421 0.49589 Alpha virt. eigenvalues -- 0.50373 0.51474 0.51988 0.52222 0.52496 Alpha virt. eigenvalues -- 0.53401 0.53618 0.53897 0.54631 0.54869 Alpha virt. eigenvalues -- 0.55496 0.55812 0.56194 0.56840 0.57429 Alpha virt. eigenvalues -- 0.58660 0.59067 0.59335 0.60538 0.61172 Alpha virt. eigenvalues -- 0.61775 0.62974 0.63735 0.64462 0.65127 Alpha virt. eigenvalues -- 0.66147 0.66592 0.67273 0.67692 0.69218 Alpha virt. eigenvalues -- 0.70053 0.71225 0.72356 0.73179 0.73614 Alpha virt. eigenvalues -- 0.74365 0.74847 0.75159 0.75827 0.77009 Alpha virt. eigenvalues -- 0.77380 0.77715 0.78013 0.79575 0.80253 Alpha virt. eigenvalues -- 0.80921 0.81498 0.81859 0.81974 0.82997 Alpha virt. eigenvalues -- 0.83895 0.84109 0.84867 0.85778 0.86577 Alpha virt. eigenvalues -- 0.87141 0.87838 0.88117 0.88365 0.89424 Alpha virt. eigenvalues -- 0.89624 0.90301 0.91354 0.92036 0.92355 Alpha virt. eigenvalues -- 0.92971 0.93386 0.94274 0.94969 0.95260 Alpha virt. eigenvalues -- 0.96017 0.96906 0.97521 0.98325 0.98822 Alpha virt. eigenvalues -- 0.99307 0.99969 1.00450 1.00967 1.01789 Alpha virt. eigenvalues -- 1.02009 1.02696 1.03670 1.04095 1.04927 Alpha virt. eigenvalues -- 1.05347 1.05986 1.06379 1.07429 1.07678 Alpha virt. eigenvalues -- 1.08575 1.09460 1.10799 1.10993 1.11460 Alpha virt. eigenvalues -- 1.11877 1.12289 1.13071 1.13684 1.13970 Alpha virt. eigenvalues -- 1.15037 1.15877 1.16597 1.17143 1.17431 Alpha virt. eigenvalues -- 1.18532 1.19013 1.19832 1.20969 1.21158 Alpha virt. eigenvalues -- 1.22093 1.22562 1.22862 1.24052 1.25213 Alpha virt. eigenvalues -- 1.25863 1.26536 1.27661 1.28042 1.28385 Alpha virt. eigenvalues -- 1.29599 1.30331 1.31187 1.32170 1.32551 Alpha virt. eigenvalues -- 1.33600 1.34897 1.35121 1.35849 1.37518 Alpha virt. eigenvalues -- 1.38643 1.39962 1.40409 1.41140 1.42079 Alpha virt. eigenvalues -- 1.42567 1.43215 1.43563 1.44620 1.45178 Alpha virt. eigenvalues -- 1.46211 1.47054 1.47891 1.48541 1.49134 Alpha virt. eigenvalues -- 1.50536 1.51486 1.51656 1.52087 1.53007 Alpha virt. eigenvalues -- 1.53202 1.54510 1.55222 1.56250 1.56734 Alpha virt. eigenvalues -- 1.57193 1.58352 1.58605 1.59226 1.59975 Alpha virt. eigenvalues -- 1.60908 1.61479 1.62083 1.62578 1.63979 Alpha virt. eigenvalues -- 1.65185 1.65673 1.66452 1.67253 1.67583 Alpha virt. eigenvalues -- 1.67948 1.69974 1.70954 1.71450 1.72049 Alpha virt. eigenvalues -- 1.72602 1.72829 1.74062 1.74954 1.76134 Alpha virt. eigenvalues -- 1.77447 1.77888 1.78791 1.79407 1.80905 Alpha virt. eigenvalues -- 1.81252 1.81949 1.82920 1.83960 1.84621 Alpha virt. eigenvalues -- 1.85756 1.86246 1.86961 1.87733 1.89238 Alpha virt. eigenvalues -- 1.90021 1.90903 1.91774 1.92014 1.93778 Alpha virt. eigenvalues -- 1.95125 1.95765 1.97326 1.98473 1.99975 Alpha virt. eigenvalues -- 2.00950 2.02189 2.02633 2.03479 2.03841 Alpha virt. eigenvalues -- 2.05530 2.06652 2.08364 2.09305 2.11010 Alpha virt. eigenvalues -- 2.12052 2.12409 2.12579 2.13691 2.14566 Alpha virt. eigenvalues -- 2.15618 2.17105 2.17884 2.18776 2.20298 Alpha virt. eigenvalues -- 2.21215 2.21997 2.23794 2.25246 2.25586 Alpha virt. eigenvalues -- 2.26068 2.27083 2.28553 2.30228 2.31050 Alpha virt. eigenvalues -- 2.32577 2.33199 2.34008 2.36220 2.36841 Alpha virt. eigenvalues -- 2.39003 2.39569 2.41130 2.43519 2.44871 Alpha virt. eigenvalues -- 2.45432 2.46797 2.47342 2.48808 2.51876 Alpha virt. eigenvalues -- 2.53372 2.54558 2.56308 2.58035 2.59806 Alpha virt. eigenvalues -- 2.61896 2.62311 2.63367 2.65602 2.66856 Alpha virt. eigenvalues -- 2.70959 2.71733 2.74042 2.75132 2.77129 Alpha virt. eigenvalues -- 2.77615 2.78610 2.79385 2.82465 2.83980 Alpha virt. eigenvalues -- 2.85604 2.86894 2.88502 2.89544 2.91158 Alpha virt. eigenvalues -- 2.95156 2.95747 2.97623 3.00492 3.02000 Alpha virt. eigenvalues -- 3.03640 3.04833 3.07286 3.09345 3.09728 Alpha virt. eigenvalues -- 3.11205 3.12957 3.14809 3.17645 3.18894 Alpha virt. eigenvalues -- 3.20472 3.20961 3.22904 3.24585 3.26057 Alpha virt. eigenvalues -- 3.27448 3.28427 3.29975 3.30939 3.33127 Alpha virt. eigenvalues -- 3.35196 3.37777 3.38353 3.40283 3.40908 Alpha virt. eigenvalues -- 3.41997 3.43770 3.45739 3.46515 3.47187 Alpha virt. eigenvalues -- 3.48240 3.49679 3.51001 3.52095 3.54561 Alpha virt. eigenvalues -- 3.54855 3.55190 3.55633 3.57716 3.58443 Alpha virt. eigenvalues -- 3.59965 3.60971 3.62882 3.65392 3.66710 Alpha virt. eigenvalues -- 3.67339 3.68593 3.70094 3.70738 3.73941 Alpha virt. eigenvalues -- 3.74388 3.75297 3.76317 3.77142 3.78255 Alpha virt. eigenvalues -- 3.80495 3.82140 3.83653 3.85191 3.86311 Alpha virt. eigenvalues -- 3.87446 3.88909 3.90820 3.92077 3.92914 Alpha virt. eigenvalues -- 3.94903 3.96076 3.96526 3.98246 3.99285 Alpha virt. eigenvalues -- 4.01463 4.03363 4.04596 4.05512 4.07079 Alpha virt. eigenvalues -- 4.07853 4.08684 4.09945 4.12436 4.13763 Alpha virt. eigenvalues -- 4.14781 4.15991 4.16446 4.18569 4.18933 Alpha virt. eigenvalues -- 4.19997 4.21108 4.22223 4.24370 4.25064 Alpha virt. eigenvalues -- 4.26906 4.28104 4.29167 4.29805 4.31669 Alpha virt. eigenvalues -- 4.34024 4.35500 4.36544 4.36703 4.40996 Alpha virt. eigenvalues -- 4.42378 4.44613 4.45781 4.46038 4.48632 Alpha virt. eigenvalues -- 4.49665 4.50698 4.50830 4.52289 4.53917 Alpha virt. eigenvalues -- 4.55199 4.57444 4.58161 4.60971 4.61943 Alpha virt. eigenvalues -- 4.63308 4.63955 4.65043 4.65997 4.67730 Alpha virt. eigenvalues -- 4.68754 4.70094 4.72561 4.73983 4.75730 Alpha virt. eigenvalues -- 4.78337 4.78948 4.80697 4.82555 4.84719 Alpha virt. eigenvalues -- 4.86822 4.89370 4.90725 4.92584 4.93663 Alpha virt. eigenvalues -- 4.94504 4.97265 5.00789 5.01047 5.02539 Alpha virt. eigenvalues -- 5.03232 5.04872 5.08535 5.09382 5.10533 Alpha virt. eigenvalues -- 5.11298 5.12564 5.13029 5.15924 5.16696 Alpha virt. eigenvalues -- 5.18086 5.20026 5.20459 5.22213 5.23631 Alpha virt. eigenvalues -- 5.26637 5.27324 5.27747 5.28743 5.30379 Alpha virt. eigenvalues -- 5.31326 5.33484 5.35844 5.38098 5.40680 Alpha virt. eigenvalues -- 5.42176 5.44217 5.50066 5.53296 5.54786 Alpha virt. eigenvalues -- 5.55982 5.59714 5.62159 5.64333 5.67384 Alpha virt. eigenvalues -- 5.71733 5.75775 5.78642 5.82222 5.86997 Alpha virt. eigenvalues -- 5.89354 5.92827 5.93567 5.95665 5.98328 Alpha virt. eigenvalues -- 6.02095 6.02617 6.06664 6.08252 6.17189 Alpha virt. eigenvalues -- 6.19595 6.28676 6.30636 6.31753 6.33101 Alpha virt. eigenvalues -- 6.38279 6.43524 6.47163 6.49511 6.50876 Alpha virt. eigenvalues -- 6.51857 6.53617 6.55431 6.58033 6.58711 Alpha virt. eigenvalues -- 6.60996 6.63805 6.66887 6.69199 6.72820 Alpha virt. eigenvalues -- 6.78473 6.79484 6.81226 6.84651 6.86657 Alpha virt. eigenvalues -- 6.90142 6.94257 6.95291 6.98212 7.00320 Alpha virt. eigenvalues -- 7.01020 7.03408 7.03918 7.05289 7.08091 Alpha virt. eigenvalues -- 7.10016 7.11485 7.13093 7.19504 7.23479 Alpha virt. eigenvalues -- 7.27391 7.31464 7.35166 7.44173 7.45758 Alpha virt. eigenvalues -- 7.51755 7.63972 7.65570 7.70294 7.77109 Alpha virt. eigenvalues -- 7.81061 7.86135 8.21583 8.26821 8.37611 Alpha virt. eigenvalues -- 8.39995 14.82250 15.22721 15.34477 15.81646 Alpha virt. eigenvalues -- 16.68298 17.13717 17.70299 18.44188 19.46010 Beta occ. eigenvalues -- -19.32578 -19.32389 -19.30199 -19.29390 -10.34936 Beta occ. eigenvalues -- -10.34256 -10.29113 -10.28978 -10.28249 -1.24908 Beta occ. eigenvalues -- -1.22061 -1.03818 -1.00176 -0.87922 -0.84896 Beta occ. eigenvalues -- -0.78184 -0.71263 -0.66240 -0.63570 -0.62156 Beta occ. eigenvalues -- -0.59586 -0.56321 -0.55291 -0.52467 -0.51959 Beta occ. eigenvalues -- -0.49574 -0.49101 -0.48473 -0.48222 -0.45702 Beta occ. eigenvalues -- -0.45129 -0.42425 -0.40470 -0.37867 -0.37041 Beta occ. eigenvalues -- -0.34270 Beta virt. eigenvalues -- 0.00150 0.02700 0.03339 0.03910 0.04148 Beta virt. eigenvalues -- 0.05509 0.05614 0.06133 0.06347 0.06559 Beta virt. eigenvalues -- 0.07954 0.08042 0.09113 0.10095 0.10383 Beta virt. eigenvalues -- 0.11775 0.11841 0.12089 0.12192 0.12383 Beta virt. eigenvalues -- 0.12803 0.13708 0.13957 0.14185 0.15406 Beta virt. eigenvalues -- 0.15787 0.15933 0.16582 0.16776 0.17224 Beta virt. eigenvalues -- 0.17761 0.18409 0.18958 0.20056 0.20451 Beta virt. eigenvalues -- 0.20876 0.21387 0.22072 0.22501 0.22558 Beta virt. eigenvalues -- 0.23098 0.23581 0.24264 0.24896 0.25388 Beta virt. eigenvalues -- 0.25822 0.26205 0.26379 0.27089 0.27622 Beta virt. eigenvalues -- 0.28686 0.29126 0.29222 0.29816 0.30351 Beta virt. eigenvalues -- 0.31016 0.31625 0.32294 0.32480 0.32783 Beta virt. eigenvalues -- 0.33121 0.34580 0.35130 0.35361 0.36064 Beta virt. eigenvalues -- 0.36378 0.36798 0.37037 0.37557 0.37964 Beta virt. eigenvalues -- 0.38650 0.38827 0.38971 0.39455 0.39752 Beta virt. eigenvalues -- 0.40600 0.40848 0.41031 0.41664 0.42396 Beta virt. eigenvalues -- 0.42941 0.43070 0.43781 0.43942 0.44485 Beta virt. eigenvalues -- 0.44793 0.45256 0.46231 0.46486 0.47034 Beta virt. eigenvalues -- 0.47276 0.47481 0.47979 0.48571 0.49498 Beta virt. eigenvalues -- 0.49632 0.50550 0.51677 0.51983 0.52326 Beta virt. eigenvalues -- 0.52646 0.53451 0.53596 0.53985 0.54812 Beta virt. eigenvalues -- 0.54932 0.55527 0.55979 0.56286 0.57016 Beta virt. eigenvalues -- 0.57457 0.58657 0.59352 0.59422 0.60529 Beta virt. eigenvalues -- 0.61258 0.61827 0.62985 0.63835 0.64541 Beta virt. eigenvalues -- 0.65217 0.66246 0.66658 0.67362 0.67923 Beta virt. eigenvalues -- 0.69260 0.70116 0.71286 0.72408 0.73170 Beta virt. eigenvalues -- 0.73684 0.74377 0.75020 0.75270 0.75833 Beta virt. eigenvalues -- 0.76992 0.77439 0.78019 0.78095 0.79596 Beta virt. eigenvalues -- 0.80369 0.80992 0.81591 0.81850 0.82021 Beta virt. eigenvalues -- 0.83069 0.83917 0.84391 0.84899 0.85829 Beta virt. eigenvalues -- 0.86605 0.87237 0.87939 0.88268 0.88374 Beta virt. eigenvalues -- 0.89449 0.89709 0.90495 0.91345 0.92180 Beta virt. eigenvalues -- 0.92386 0.92965 0.93754 0.94318 0.94969 Beta virt. eigenvalues -- 0.95354 0.96039 0.97038 0.97741 0.98307 Beta virt. eigenvalues -- 0.98968 0.99324 1.00067 1.00579 1.00995 Beta virt. eigenvalues -- 1.01840 1.02020 1.02705 1.03779 1.04083 Beta virt. eigenvalues -- 1.04977 1.05373 1.06011 1.06455 1.07422 Beta virt. eigenvalues -- 1.07656 1.08577 1.09483 1.10888 1.11052 Beta virt. eigenvalues -- 1.11516 1.11969 1.12435 1.13154 1.13699 Beta virt. eigenvalues -- 1.13995 1.15025 1.15875 1.16671 1.17131 Beta virt. eigenvalues -- 1.17558 1.18604 1.18967 1.19861 1.20972 Beta virt. eigenvalues -- 1.21209 1.22167 1.22707 1.22875 1.24219 Beta virt. eigenvalues -- 1.25312 1.25942 1.26489 1.27701 1.27997 Beta virt. eigenvalues -- 1.28460 1.29696 1.30315 1.31188 1.32199 Beta virt. eigenvalues -- 1.32671 1.33645 1.34900 1.35162 1.35890 Beta virt. eigenvalues -- 1.37535 1.38719 1.40009 1.40349 1.41198 Beta virt. eigenvalues -- 1.42154 1.42595 1.43247 1.43597 1.44807 Beta virt. eigenvalues -- 1.45254 1.46364 1.47088 1.47835 1.48575 Beta virt. eigenvalues -- 1.49255 1.50724 1.51611 1.51714 1.52217 Beta virt. eigenvalues -- 1.53124 1.53253 1.54584 1.55309 1.56397 Beta virt. eigenvalues -- 1.56932 1.57267 1.58536 1.58678 1.59489 Beta virt. eigenvalues -- 1.60120 1.60939 1.61532 1.62121 1.62776 Beta virt. eigenvalues -- 1.64097 1.65313 1.65750 1.66706 1.67449 Beta virt. eigenvalues -- 1.67849 1.68192 1.70170 1.71286 1.71634 Beta virt. eigenvalues -- 1.72119 1.72720 1.72928 1.74167 1.75146 Beta virt. eigenvalues -- 1.76307 1.77685 1.77970 1.78899 1.79661 Beta virt. eigenvalues -- 1.80949 1.81329 1.82343 1.83066 1.84022 Beta virt. eigenvalues -- 1.84790 1.85892 1.86506 1.87158 1.87872 Beta virt. eigenvalues -- 1.89589 1.90117 1.90954 1.91834 1.92052 Beta virt. eigenvalues -- 1.93893 1.95366 1.95874 1.97470 1.98533 Beta virt. eigenvalues -- 2.00085 2.01073 2.02388 2.02789 2.03659 Beta virt. eigenvalues -- 2.04018 2.05679 2.07009 2.08565 2.09385 Beta virt. eigenvalues -- 2.11180 2.12192 2.12585 2.12618 2.13817 Beta virt. eigenvalues -- 2.14709 2.15867 2.17345 2.18001 2.18883 Beta virt. eigenvalues -- 2.20476 2.21386 2.22177 2.23966 2.25441 Beta virt. eigenvalues -- 2.25732 2.26348 2.27156 2.28700 2.30503 Beta virt. eigenvalues -- 2.31078 2.32651 2.33375 2.34209 2.36323 Beta virt. eigenvalues -- 2.36984 2.39320 2.39747 2.41178 2.43739 Beta virt. eigenvalues -- 2.45105 2.45719 2.46819 2.47571 2.49003 Beta virt. eigenvalues -- 2.51959 2.53459 2.54870 2.56401 2.58274 Beta virt. eigenvalues -- 2.59943 2.61992 2.62405 2.63545 2.65720 Beta virt. eigenvalues -- 2.66967 2.71076 2.71858 2.74183 2.75366 Beta virt. eigenvalues -- 2.77301 2.77778 2.78690 2.79449 2.82656 Beta virt. eigenvalues -- 2.84101 2.85745 2.87254 2.88695 2.89820 Beta virt. eigenvalues -- 2.91354 2.95413 2.95984 2.97785 3.00824 Beta virt. eigenvalues -- 3.02149 3.03894 3.05739 3.07527 3.09576 Beta virt. eigenvalues -- 3.10060 3.12046 3.13297 3.15145 3.18043 Beta virt. eigenvalues -- 3.19160 3.20783 3.21303 3.23541 3.24974 Beta virt. eigenvalues -- 3.26784 3.27630 3.28646 3.30613 3.31639 Beta virt. eigenvalues -- 3.33587 3.35428 3.37961 3.38998 3.41020 Beta virt. eigenvalues -- 3.41497 3.42299 3.44171 3.45968 3.46759 Beta virt. eigenvalues -- 3.47574 3.48395 3.50277 3.51173 3.52357 Beta virt. eigenvalues -- 3.54800 3.55048 3.55427 3.56092 3.58271 Beta virt. eigenvalues -- 3.59242 3.60388 3.62218 3.63464 3.65725 Beta virt. eigenvalues -- 3.67524 3.67909 3.69405 3.70404 3.71111 Beta virt. eigenvalues -- 3.74344 3.74764 3.75553 3.76685 3.77660 Beta virt. eigenvalues -- 3.78735 3.80932 3.82448 3.84306 3.85647 Beta virt. eigenvalues -- 3.87207 3.88258 3.89471 3.91178 3.92314 Beta virt. eigenvalues -- 3.93374 3.95353 3.96724 3.97163 3.98716 Beta virt. eigenvalues -- 3.99552 4.01865 4.03725 4.05112 4.05688 Beta virt. eigenvalues -- 4.07315 4.07982 4.09142 4.10263 4.12668 Beta virt. eigenvalues -- 4.14091 4.15330 4.16339 4.16720 4.18992 Beta virt. eigenvalues -- 4.19148 4.20264 4.21471 4.23000 4.24631 Beta virt. eigenvalues -- 4.25322 4.27176 4.28352 4.29408 4.30118 Beta virt. eigenvalues -- 4.31886 4.34231 4.35921 4.36765 4.36910 Beta virt. eigenvalues -- 4.41202 4.42722 4.45158 4.46167 4.46437 Beta virt. eigenvalues -- 4.48735 4.49993 4.50841 4.51281 4.52501 Beta virt. eigenvalues -- 4.54084 4.55743 4.57655 4.58362 4.61194 Beta virt. eigenvalues -- 4.62156 4.63824 4.64338 4.65218 4.66269 Beta virt. eigenvalues -- 4.67948 4.69067 4.70315 4.72893 4.74264 Beta virt. eigenvalues -- 4.76100 4.78542 4.78989 4.80915 4.82723 Beta virt. eigenvalues -- 4.84986 4.87086 4.89689 4.90990 4.92757 Beta virt. eigenvalues -- 4.93933 4.94656 4.97518 5.01092 5.01598 Beta virt. eigenvalues -- 5.02669 5.03564 5.05060 5.08857 5.09508 Beta virt. eigenvalues -- 5.10949 5.11884 5.12721 5.13328 5.16272 Beta virt. eigenvalues -- 5.16963 5.18220 5.20190 5.20827 5.22404 Beta virt. eigenvalues -- 5.23784 5.26688 5.27585 5.27918 5.29079 Beta virt. eigenvalues -- 5.30654 5.31480 5.33587 5.35987 5.38250 Beta virt. eigenvalues -- 5.40782 5.42437 5.44482 5.50502 5.53455 Beta virt. eigenvalues -- 5.55000 5.56184 5.59870 5.62497 5.64427 Beta virt. eigenvalues -- 5.67450 5.71913 5.75834 5.79147 5.82608 Beta virt. eigenvalues -- 5.87164 5.89620 5.92997 5.93663 5.95910 Beta virt. eigenvalues -- 5.98598 6.02433 6.02743 6.06895 6.08552 Beta virt. eigenvalues -- 6.17251 6.19634 6.28729 6.30665 6.32047 Beta virt. eigenvalues -- 6.33418 6.38347 6.43607 6.47282 6.49594 Beta virt. eigenvalues -- 6.51086 6.51953 6.53705 6.55516 6.58090 Beta virt. eigenvalues -- 6.58828 6.61028 6.63932 6.66936 6.69257 Beta virt. eigenvalues -- 6.72942 6.78504 6.79564 6.81343 6.84713 Beta virt. eigenvalues -- 6.86690 6.90156 6.94306 6.95339 6.98323 Beta virt. eigenvalues -- 7.00354 7.01156 7.03454 7.04063 7.05332 Beta virt. eigenvalues -- 7.08266 7.10112 7.11659 7.13149 7.19622 Beta virt. eigenvalues -- 7.23545 7.27407 7.31639 7.35186 7.44449 Beta virt. eigenvalues -- 7.45934 7.51806 7.64091 7.65624 7.70306 Beta virt. eigenvalues -- 7.77270 7.81276 7.86150 8.21652 8.26954 Beta virt. eigenvalues -- 8.37619 8.40158 14.82415 15.22769 15.34616 Beta virt. eigenvalues -- 15.81716 16.69679 17.13713 17.70320 18.44299 Beta virt. eigenvalues -- 19.46416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.360177 0.386472 0.003449 -0.028789 -0.000454 0.011257 2 C 0.386472 6.529454 0.362628 0.555481 -0.360136 -0.343481 3 H 0.003449 0.362628 0.398441 -0.020341 -0.021120 -0.007956 4 H -0.028789 0.555481 -0.020341 0.531066 -0.160665 -0.092482 5 C -0.000454 -0.360136 -0.021120 -0.160665 5.982616 0.366712 6 H 0.011257 -0.343481 -0.007956 -0.092482 0.366712 0.840588 7 C 0.016678 0.045840 -0.049146 0.005617 -0.190249 -0.140633 8 H 0.007831 0.004315 0.005401 -0.006590 -0.106806 -0.009787 9 C -0.031830 -0.042162 -0.033195 0.019683 0.162178 0.054006 10 H 0.004022 -0.025580 0.011184 -0.008346 -0.049521 0.017025 11 C -0.001859 -0.002220 0.010399 -0.001471 -0.015233 -0.000442 12 H 0.000142 0.000071 0.001206 -0.000039 0.011506 0.000410 13 H 0.000052 -0.001798 -0.000298 -0.000009 -0.000502 0.000317 14 H -0.000167 -0.000294 -0.000873 -0.000147 -0.002649 -0.000009 15 O -0.004446 0.090772 0.020285 0.046228 -0.267468 -0.147400 16 O 0.000581 0.010919 -0.001371 0.001228 -0.069195 -0.046924 17 H -0.000308 -0.013733 -0.001571 -0.002134 0.003798 0.033550 18 O -0.000271 -0.003675 0.005620 -0.002376 0.064872 0.023950 19 O -0.002355 -0.006153 -0.000622 0.000919 -0.000482 -0.019862 20 H 0.000197 0.003980 -0.000367 0.000614 0.025956 -0.014226 7 8 9 10 11 12 1 H 0.016678 0.007831 -0.031830 0.004022 -0.001859 0.000142 2 C 0.045840 0.004315 -0.042162 -0.025580 -0.002220 0.000071 3 H -0.049146 0.005401 -0.033195 0.011184 0.010399 0.001206 4 H 0.005617 -0.006590 0.019683 -0.008346 -0.001471 -0.000039 5 C -0.190249 -0.106806 0.162178 -0.049521 -0.015233 0.011506 6 H -0.140633 -0.009787 0.054006 0.017025 -0.000442 0.000410 7 C 5.931794 0.426380 -0.529352 -0.046523 0.013308 -0.020426 8 H 0.426380 0.615419 -0.236039 0.030181 0.009849 -0.005847 9 C -0.529352 -0.236039 7.267305 0.136440 -0.184589 0.004310 10 H -0.046523 0.030181 0.136440 0.607057 -0.050675 0.010552 11 C 0.013308 0.009849 -0.184589 -0.050675 6.014831 0.387929 12 H -0.020426 -0.005847 0.004310 0.010552 0.387929 0.376891 13 H -0.007007 -0.006545 -0.002435 -0.006414 0.373112 0.012625 14 H -0.004417 -0.002869 -0.023008 -0.024245 0.414542 -0.022487 15 O 0.108426 0.013881 0.014867 0.038749 -0.009481 -0.001153 16 O -0.000690 -0.000914 -0.003809 -0.009850 0.001840 0.000110 17 H 0.006314 -0.000699 -0.002222 0.000622 0.000048 0.000007 18 O -0.208257 -0.039717 0.015580 -0.010445 0.027270 -0.009789 19 O -0.017786 0.026445 -0.013447 -0.001049 -0.011077 -0.001291 20 H -0.036975 0.007424 0.007736 0.000341 0.000487 -0.000152 13 14 15 16 17 18 1 H 0.000052 -0.000167 -0.004446 0.000581 -0.000308 -0.000271 2 C -0.001798 -0.000294 0.090772 0.010919 -0.013733 -0.003675 3 H -0.000298 -0.000873 0.020285 -0.001371 -0.001571 0.005620 4 H -0.000009 -0.000147 0.046228 0.001228 -0.002134 -0.002376 5 C -0.000502 -0.002649 -0.267468 -0.069195 0.003798 0.064872 6 H 0.000317 -0.000009 -0.147400 -0.046924 0.033550 0.023950 7 C -0.007007 -0.004417 0.108426 -0.000690 0.006314 -0.208257 8 H -0.006545 -0.002869 0.013881 -0.000914 -0.000699 -0.039717 9 C -0.002435 -0.023008 0.014867 -0.003809 -0.002222 0.015580 10 H -0.006414 -0.024245 0.038749 -0.009850 0.000622 -0.010445 11 C 0.373112 0.414542 -0.009481 0.001840 0.000048 0.027270 12 H 0.012625 -0.022487 -0.001153 0.000110 0.000007 -0.009789 13 H 0.335130 0.002377 0.000426 -0.000075 -0.000029 0.005282 14 H 0.002377 0.388658 0.000169 0.000057 -0.000051 0.005707 15 O 0.000426 0.000169 8.815045 -0.157001 -0.006380 -0.013560 16 O -0.000075 0.000057 -0.157001 8.338210 0.181376 -0.007311 17 H -0.000029 -0.000051 -0.006380 0.181376 0.687613 0.004384 18 O 0.005282 0.005707 -0.013560 -0.007311 0.004384 8.805313 19 O -0.001564 -0.000248 0.009312 -0.015229 0.002359 -0.247738 20 H -0.000298 0.000250 -0.008493 0.013473 -0.010444 0.026002 19 20 1 H -0.002355 0.000197 2 C -0.006153 0.003980 3 H -0.000622 -0.000367 4 H 0.000919 0.000614 5 C -0.000482 0.025956 6 H -0.019862 -0.014226 7 C -0.017786 -0.036975 8 H 0.026445 0.007424 9 C -0.013447 0.007736 10 H -0.001049 0.000341 11 C -0.011077 0.000487 12 H -0.001291 -0.000152 13 H -0.001564 -0.000298 14 H -0.000248 0.000250 15 O 0.009312 -0.008493 16 O -0.015229 0.013473 17 H 0.002359 -0.010444 18 O -0.247738 0.026002 19 O 8.575689 0.161705 20 H 0.161705 0.564135 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003685 0.003344 0.001702 -0.006969 0.002125 -0.001559 2 C 0.003344 0.040684 0.002028 -0.005369 -0.011053 -0.006844 3 H 0.001702 0.002028 -0.001163 -0.005371 0.003330 -0.000568 4 H -0.006969 -0.005369 -0.005371 0.023246 -0.008827 0.001295 5 C 0.002125 -0.011053 0.003330 -0.008827 0.004424 0.007761 6 H -0.001559 -0.006844 -0.000568 0.001295 0.007761 0.006716 7 C 0.002605 0.003264 0.004642 -0.006527 0.006050 -0.002801 8 H 0.002606 0.004521 0.001124 -0.001861 -0.002565 -0.005560 9 C -0.009849 -0.000163 -0.009431 0.015275 -0.030910 -0.002998 10 H -0.000810 -0.006400 -0.001955 0.000562 0.006776 0.000067 11 C 0.000366 -0.000077 0.000502 -0.001128 -0.001720 0.000566 12 H -0.000100 -0.000802 -0.000195 0.000002 -0.000043 -0.000012 13 H -0.000054 -0.000122 -0.000305 0.000063 -0.000200 0.000027 14 H 0.000088 0.000604 0.000465 -0.000135 0.000041 0.000034 15 O -0.000428 -0.000825 -0.001209 0.000955 0.003069 -0.000794 16 O 0.000006 0.000273 -0.000017 0.000142 0.000137 -0.000193 17 H -0.000027 -0.000068 -0.000006 -0.000019 0.000024 0.000204 18 O -0.000463 -0.002697 -0.000541 0.000169 0.012214 0.006451 19 O 0.000417 0.002012 0.000411 -0.000230 -0.005375 -0.004148 20 H 0.000015 0.000252 0.000039 -0.000047 0.000459 -0.000298 7 8 9 10 11 12 1 H 0.002605 0.002606 -0.009849 -0.000810 0.000366 -0.000100 2 C 0.003264 0.004521 -0.000163 -0.006400 -0.000077 -0.000802 3 H 0.004642 0.001124 -0.009431 -0.001955 0.000502 -0.000195 4 H -0.006527 -0.001861 0.015275 0.000562 -0.001128 0.000002 5 C 0.006050 -0.002565 -0.030910 0.006776 -0.001720 -0.000043 6 H -0.002801 -0.005560 -0.002998 0.000067 0.000566 -0.000012 7 C -0.064742 0.028920 0.013720 0.015186 0.022758 0.003284 8 H 0.028920 0.026053 -0.046625 0.000542 0.005477 0.000655 9 C 0.013720 -0.046625 1.291747 -0.077654 -0.091203 -0.010657 10 H 0.015186 0.000542 -0.077654 -0.071581 0.009841 0.000455 11 C 0.022758 0.005477 -0.091203 0.009841 -0.034042 0.001967 12 H 0.003284 0.000655 -0.010657 0.000455 0.001967 -0.000376 13 H -0.001051 -0.000239 -0.007055 0.001307 0.020634 0.002016 14 H 0.000540 0.000020 0.007595 -0.000864 0.003518 0.002813 15 O -0.004351 0.000021 0.001796 0.001115 -0.000140 0.000051 16 O -0.000695 0.000041 0.000833 -0.000251 -0.000099 -0.000002 17 H -0.000044 -0.000030 0.000027 0.000021 -0.000026 0.000002 18 O -0.026262 -0.013692 0.001320 0.000818 0.002567 0.000695 19 O 0.009134 0.003991 0.000675 -0.001133 -0.000419 -0.000336 20 H -0.000905 0.000355 0.001257 -0.000025 -0.000123 0.000001 13 14 15 16 17 18 1 H -0.000054 0.000088 -0.000428 0.000006 -0.000027 -0.000463 2 C -0.000122 0.000604 -0.000825 0.000273 -0.000068 -0.002697 3 H -0.000305 0.000465 -0.001209 -0.000017 -0.000006 -0.000541 4 H 0.000063 -0.000135 0.000955 0.000142 -0.000019 0.000169 5 C -0.000200 0.000041 0.003069 0.000137 0.000024 0.012214 6 H 0.000027 0.000034 -0.000794 -0.000193 0.000204 0.006451 7 C -0.001051 0.000540 -0.004351 -0.000695 -0.000044 -0.026262 8 H -0.000239 0.000020 0.000021 0.000041 -0.000030 -0.013692 9 C -0.007055 0.007595 0.001796 0.000833 0.000027 0.001320 10 H 0.001307 -0.000864 0.001115 -0.000251 0.000021 0.000818 11 C 0.020634 0.003518 -0.000140 -0.000099 -0.000026 0.002567 12 H 0.002016 0.002813 0.000051 -0.000002 0.000002 0.000695 13 H 0.038324 -0.004047 -0.000004 -0.000004 0.000003 -0.000640 14 H -0.004047 0.007026 -0.000067 0.000002 -0.000005 -0.000040 15 O -0.000004 -0.000067 0.002415 -0.000055 0.000139 0.000341 16 O -0.000004 0.000002 -0.000055 -0.000242 0.000192 -0.000475 17 H 0.000003 -0.000005 0.000139 0.000192 -0.000381 0.000073 18 O -0.000640 -0.000040 0.000341 -0.000475 0.000073 0.067478 19 O -0.000369 0.000211 -0.000719 0.000363 -0.000041 -0.011390 20 H -0.000040 0.000010 -0.000068 0.000129 -0.000084 -0.002719 19 20 1 H 0.000417 0.000015 2 C 0.002012 0.000252 3 H 0.000411 0.000039 4 H -0.000230 -0.000047 5 C -0.005375 0.000459 6 H -0.004148 -0.000298 7 C 0.009134 -0.000905 8 H 0.003991 0.000355 9 C 0.000675 0.001257 10 H -0.001133 -0.000025 11 C -0.000419 -0.000123 12 H -0.000336 0.000001 13 H -0.000369 -0.000040 14 H 0.000211 0.000010 15 O -0.000719 -0.000068 16 O 0.000363 0.000129 17 H -0.000041 -0.000084 18 O -0.011390 -0.002719 19 O 0.034427 0.002753 20 H 0.002753 -0.001590 Mulliken charges and spin densities: 1 2 1 H 0.279622 -0.003302 2 C -1.190701 0.022561 3 H 0.318247 -0.006517 4 H 0.162553 0.005227 5 C 0.626844 -0.014285 6 H 0.475387 -0.002656 7 C 0.697104 0.002724 8 H 0.268687 0.003753 9 C -0.580018 1.047698 10 H 0.376474 -0.123983 11 C -0.976570 -0.060780 12 H 0.255423 -0.000582 13 H 0.297655 0.048246 14 H 0.269705 0.017809 15 O -0.542778 0.001241 16 O -0.235426 0.000086 17 H 0.117501 -0.000047 18 O -0.440841 0.033206 19 O -0.437524 0.030233 20 H 0.258655 -0.000631 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.430279 0.017969 5 C 1.102231 -0.016941 7 C 0.965791 0.006477 9 C -0.203544 0.923716 11 C -0.153788 0.004693 15 O -0.542778 0.001241 16 O -0.117925 0.000040 18 O -0.440841 0.033206 19 O -0.178869 0.029602 Electronic spatial extent (au): = 1331.4303 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2203 Y= 2.5587 Z= 0.7981 Tot= 2.9450 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8597 YY= -59.4909 ZZ= -56.0960 XY= -1.4173 XZ= 0.6384 YZ= 2.2251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.9559 YY= -6.6754 ZZ= -3.2805 XY= -1.4173 XZ= 0.6384 YZ= 2.2251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.3516 YYY= 0.0106 ZZZ= -1.8535 XYY= 9.6365 XXY= -8.3140 XXZ= -6.5424 XZZ= 1.9629 YZZ= 0.9312 YYZ= -4.2589 XYZ= 1.7439 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -749.1651 YYYY= -594.2237 ZZZZ= -232.5905 XXXY= -7.5015 XXXZ= -29.3140 YYYX= -7.6087 YYYZ= 6.2532 ZZZX= -11.0934 ZZZY= -4.1223 XXYY= -234.2781 XXZZ= -177.9736 YYZZ= -139.5511 XXYZ= -5.1254 YYXZ= 1.2355 ZZXY= -0.9259 N-N= 5.095837536451D+02 E-N=-2.186695753237D+03 KE= 4.949950857621D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.09296 0.03317 0.03101 2 C(13) 0.00671 7.54889 2.69363 2.51804 3 H(1) 0.00079 3.52185 1.25668 1.17476 4 H(1) 0.00089 3.97164 1.41718 1.32480 5 C(13) 0.00554 6.23031 2.22313 2.07821 6 H(1) 0.00040 1.76820 0.63094 0.58981 7 C(13) -0.01574 -17.69052 -6.31242 -5.90092 8 H(1) 0.00433 19.35418 6.90605 6.45586 9 C(13) 0.04092 45.99842 16.41338 15.34342 10 H(1) -0.01266 -56.60674 -20.19869 -18.88198 11 C(13) -0.02622 -29.47503 -10.51742 -9.83181 12 H(1) 0.00902 40.30427 14.38156 13.44406 13 H(1) 0.03106 138.81555 49.53284 46.30388 14 H(1) 0.00573 25.62200 9.14257 8.54658 15 O(17) 0.00036 -0.22104 -0.07887 -0.07373 16 O(17) 0.00000 -0.00107 -0.00038 -0.00036 17 H(1) -0.00001 -0.04666 -0.01665 -0.01556 18 O(17) 0.13302 -80.63353 -28.77205 -26.89645 19 O(17) -0.00015 0.08934 0.03188 0.02980 20 H(1) -0.00040 -1.80191 -0.64297 -0.60105 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001749 -0.001355 0.003103 2 Atom 0.005027 -0.004478 -0.000549 3 Atom 0.000806 0.005896 -0.006702 4 Atom 0.001667 0.000069 -0.001736 5 Atom 0.017595 -0.008934 -0.008662 6 Atom 0.003321 -0.002301 -0.001020 7 Atom 0.002796 -0.007107 0.004310 8 Atom -0.007727 -0.004802 0.012528 9 Atom -0.532909 0.715760 -0.182852 10 Atom -0.057462 0.012250 0.045212 11 Atom 0.004851 0.009012 -0.013863 12 Atom 0.008684 -0.007010 -0.001674 13 Atom 0.005636 0.003952 -0.009587 14 Atom 0.015309 -0.009200 -0.006110 15 Atom 0.012278 -0.003720 -0.008558 16 Atom 0.004426 -0.002372 -0.002054 17 Atom 0.002553 -0.001237 -0.001316 18 Atom -0.063237 0.100481 -0.037244 19 Atom -0.018782 0.043677 -0.024895 20 Atom 0.005335 -0.002330 -0.003004 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003252 0.004308 0.004814 2 Atom 0.004932 0.010529 0.002670 3 Atom 0.010090 0.004145 0.002047 4 Atom 0.003094 0.001854 0.001153 5 Atom 0.002857 0.008302 0.001315 6 Atom -0.000246 0.004181 -0.000409 7 Atom -0.002547 0.012153 -0.003254 8 Atom -0.003711 0.009118 -0.007360 9 Atom -0.165359 -0.089998 0.681534 10 Atom 0.013185 -0.042485 -0.023886 11 Atom 0.008381 -0.001251 0.010619 12 Atom 0.004618 -0.011070 -0.004294 13 Atom 0.010988 0.001459 0.003643 14 Atom -0.002323 0.006256 0.000018 15 Atom 0.007161 0.003028 0.003261 16 Atom -0.000976 -0.001235 0.000106 17 Atom -0.000307 -0.000436 0.000023 18 Atom 0.008166 -0.011765 0.089825 19 Atom -0.077008 0.038134 -0.073153 20 Atom -0.003324 -0.001670 -0.002707 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0048 -2.575 -0.919 -0.859 -0.6500 0.7528 -0.1038 1 H(1) Bbb -0.0041 -2.174 -0.776 -0.725 -0.6113 -0.4369 0.6599 Bcc 0.0089 4.750 1.695 1.584 0.4514 0.4924 0.7442 Baa -0.0089 -1.196 -0.427 -0.399 -0.6397 0.2804 0.7156 2 C(13) Bbb -0.0058 -0.780 -0.278 -0.260 -0.0365 0.9189 -0.3928 Bcc 0.0147 1.977 0.705 0.659 0.7678 0.2774 0.5776 Baa -0.0093 -4.949 -1.766 -1.651 -0.6065 0.3042 0.7346 3 H(1) Bbb -0.0053 -2.829 -1.010 -0.944 0.5014 -0.5707 0.6503 Bcc 0.0146 7.778 2.776 2.595 0.6171 0.7627 0.1936 Baa -0.0026 -1.396 -0.498 -0.466 -0.5601 0.3166 0.7656 4 H(1) Bbb -0.0022 -1.159 -0.413 -0.386 -0.3386 0.7559 -0.5603 Bcc 0.0048 2.554 0.911 0.852 0.7561 0.5730 0.3162 Baa -0.0112 -1.500 -0.535 -0.500 -0.2478 -0.2352 0.9398 5 C(13) Bbb -0.0092 -1.228 -0.438 -0.410 -0.1648 0.9662 0.1984 Bcc 0.0203 2.728 0.973 0.910 0.9547 0.1057 0.2782 Baa -0.0036 -1.920 -0.685 -0.641 -0.5050 0.1710 0.8460 6 H(1) Bbb -0.0023 -1.219 -0.435 -0.407 0.1325 0.9839 -0.1198 Bcc 0.0059 3.139 1.120 1.047 0.8529 -0.0516 0.5196 Baa -0.0088 -1.176 -0.420 -0.392 -0.6378 0.3582 0.6819 7 C(13) Bbb -0.0077 -1.031 -0.368 -0.344 0.3752 0.9176 -0.1312 Bcc 0.0164 2.207 0.788 0.736 0.6727 -0.1721 0.7196 Baa -0.0114 -6.078 -2.169 -2.027 0.9349 0.1957 -0.2961 8 H(1) Bbb -0.0075 -3.991 -1.424 -1.331 -0.0750 0.9243 0.3742 Bcc 0.0189 10.069 3.593 3.359 0.3470 -0.3276 0.8788 Baa -0.5547 -74.435 -26.560 -24.829 0.9791 0.0187 0.2027 9 C(13) Bbb -0.5497 -73.766 -26.322 -24.606 -0.1685 -0.4844 0.8585 Bcc 1.1044 148.202 52.882 49.435 -0.1142 0.8747 0.4711 Baa -0.0730 -38.946 -13.897 -12.991 0.9431 -0.0539 0.3281 10 H(1) Bbb 0.0004 0.227 0.081 0.076 -0.0879 0.9112 0.4026 Bcc 0.0726 38.720 13.816 12.915 -0.3206 -0.4085 0.8546 Baa -0.0188 -2.529 -0.902 -0.844 0.1884 -0.3988 0.8975 11 C(13) Bbb 0.0013 0.168 0.060 0.056 0.8370 -0.4127 -0.3592 Bcc 0.0176 2.360 0.842 0.787 0.5137 0.8189 0.2560 Baa -0.0098 -5.211 -1.859 -1.738 0.2534 0.6670 0.7006 12 H(1) Bbb -0.0075 -4.026 -1.436 -1.343 -0.5264 0.7027 -0.4786 Bcc 0.0173 9.236 3.296 3.081 0.8116 0.2475 -0.5292 Baa -0.0107 -5.706 -2.036 -1.903 0.1463 -0.3408 0.9287 13 H(1) Bbb -0.0056 -2.992 -1.068 -0.998 0.6786 -0.6485 -0.3449 Bcc 0.0163 8.698 3.104 2.901 0.7198 0.6806 0.1364 Baa -0.0096 -5.124 -1.828 -1.709 0.1617 0.9419 -0.2944 14 H(1) Bbb -0.0076 -4.049 -1.445 -1.351 -0.2184 0.3251 0.9201 Bcc 0.0172 9.173 3.273 3.060 0.9624 -0.0845 0.2583 Baa -0.0102 0.739 0.264 0.247 0.0340 -0.4780 0.8777 15 O(17) Bbb -0.0055 0.395 0.141 0.132 -0.3993 0.7986 0.4504 Bcc 0.0157 -1.134 -0.405 -0.378 0.9162 0.3657 0.1637 Baa -0.0025 0.183 0.065 0.061 0.1785 0.9508 0.2533 16 O(17) Bbb -0.0023 0.164 0.058 0.055 0.1350 -0.2786 0.9509 Bcc 0.0048 -0.346 -0.124 -0.116 0.9746 -0.1355 -0.1781 Baa -0.0014 -0.729 -0.260 -0.243 0.1180 0.1040 0.9875 17 H(1) Bbb -0.0013 -0.672 -0.240 -0.224 0.0669 0.9914 -0.1124 Bcc 0.0026 1.401 0.500 0.467 0.9908 -0.0793 -0.1101 Baa -0.0893 6.460 2.305 2.155 0.4781 -0.3925 0.7857 18 O(17) Bbb -0.0555 4.019 1.434 1.341 0.8782 0.2032 -0.4329 Bcc 0.1448 -10.479 -3.739 -3.496 0.0102 0.8970 0.4419 Baa -0.0771 5.578 1.990 1.861 0.5105 0.6597 0.5516 19 O(17) Bbb -0.0600 4.345 1.550 1.449 0.7125 0.0347 -0.7009 Bcc 0.1371 -9.923 -3.541 -3.310 -0.4814 0.7508 -0.4523 Baa -0.0064 -3.433 -1.225 -1.145 0.2876 0.6787 0.6757 20 H(1) Bbb -0.0002 -0.099 -0.035 -0.033 -0.1736 -0.6569 0.7337 Bcc 0.0066 3.532 1.260 1.178 0.9419 -0.3283 -0.0710 --------------------------------------------------------------------------------- 1\1\GINC-NODE121\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\24-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.2045301 798,-2.212738157,1.7341669383\C,-0.3791515637,-2.1799217827,0.81465518 48\H,0.2023947433,-2.6576917169,0.0271433061\H,-1.2977558484,-2.743945 7275,0.9645000232\C,-0.691797373,-0.7390471237,0.4567126753\H,-1.37386 88069,-0.3143175833,1.1948207767\C,0.579017873,0.1195257678,0.40620885 13\H,0.984662093,0.1579488866,1.4258966328\C,1.6037978849,-0.384098240 4,-0.542957754\H,1.2543231316,-0.8314158161,-1.4642058026\C,3.02672373 36,0.0040479177,-0.4079969655\H,3.3438218129,0.0036571973,0.6373314935 \H,3.1929760836,1.0218748029,-0.7833796085\H,3.68161046,-0.6592699528, -0.9722366813\O,-1.3677391089,-0.7879461849,-0.7974725913\O,-2.1392735 86,0.4027044977,-0.9571639438\H,-3.0318728021,0.0443746744,-0.92805088 94\O,0.3239777917,1.4631239404,-0.0189675899\O,-0.6130512205,2.0726655 954,0.8653835556\H,-1.431880478,1.9249730052,0.3729803886\\Version=EM6 4L-G09RevD.01\State=2-A\HF=-497.8356125\S2=0.75477\S2-1=0.\S2A=0.75001 7\RMSD=3.554e-09\RMSF=1.049e-05\Dipole=-0.4790349,-1.0082179,0.3106613 \Quadrupole=7.4166205,-4.9727032,-2.4439173,-0.9949889,-0.3852497,-1.6 627435\PG=C01 [X(C5H11O4)]\\@ "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 3 days 18 hours 9 minutes 22.9 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 24 08:48:16 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p061.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.2045301798,-2.212738157,1.7341669383 C,0,-0.3791515637,-2.1799217827,0.8146551848 H,0,0.2023947433,-2.6576917169,0.0271433061 H,0,-1.2977558484,-2.7439457275,0.9645000232 C,0,-0.691797373,-0.7390471237,0.4567126753 H,0,-1.3738688069,-0.3143175833,1.1948207767 C,0,0.579017873,0.1195257678,0.4062088513 H,0,0.984662093,0.1579488866,1.4258966328 C,0,1.6037978849,-0.3840982404,-0.542957754 H,0,1.2543231316,-0.8314158161,-1.4642058026 C,0,3.0267237336,0.0040479177,-0.4079969655 H,0,3.3438218129,0.0036571973,0.6373314935 H,0,3.1929760836,1.0218748029,-0.7833796085 H,0,3.68161046,-0.6592699528,-0.9722366813 O,0,-1.3677391089,-0.7879461849,-0.7974725913 O,0,-2.139273586,0.4027044977,-0.9571639438 H,0,-3.0318728021,0.0443746744,-0.9280508894 O,0,0.3239777917,1.4631239404,-0.0189675899 O,0,-0.6130512205,2.0726655954,0.8653835556 H,0,-1.431880478,1.9249730052,0.3729803886 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0893 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5172 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0911 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5345 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.4256 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0981 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4848 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4322 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0821 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4811 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0924 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0975 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.4277 calculate D2E/DX2 analytically ! ! R17 R(16,17) 0.9623 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4254 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9668 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.1128 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6839 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.7595 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.8352 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.8532 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.5318 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.8104 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 111.6211 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 105.8241 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.7948 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 108.1864 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 112.5143 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.1545 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.7555 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 112.7808 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.519 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 107.9773 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 104.5564 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 117.4863 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 121.0596 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.7486 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.4688 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 110.9412 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.7592 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 106.4789 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.7145 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 107.2421 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.0277 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 100.7974 calculate D2E/DX2 analytically ! ! A30 A(7,18,19) 109.5161 calculate D2E/DX2 analytically ! ! A31 A(18,19,20) 100.1049 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -67.4978 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 53.2421 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,15) 175.9568 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 173.1397 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -66.1204 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,15) 56.5943 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 52.371 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 173.1108 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,15) -64.1744 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -65.3382 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 57.1179 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 175.978 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 55.9929 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 178.449 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -62.6909 calculate D2E/DX2 analytically ! ! D16 D(15,5,7,8) 175.8578 calculate D2E/DX2 analytically ! ! D17 D(15,5,7,9) -61.6861 calculate D2E/DX2 analytically ! ! D18 D(15,5,7,18) 57.1739 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 157.5851 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,16) 39.9466 calculate D2E/DX2 analytically ! ! D21 D(7,5,15,16) -80.2701 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 36.027 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -158.893 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) 156.6113 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) -38.3088 calculate D2E/DX2 analytically ! ! D26 D(18,7,9,10) -87.4339 calculate D2E/DX2 analytically ! ! D27 D(18,7,9,11) 77.6461 calculate D2E/DX2 analytically ! ! D28 D(5,7,18,19) 58.4322 calculate D2E/DX2 analytically ! ! D29 D(8,7,18,19) -59.7708 calculate D2E/DX2 analytically ! ! D30 D(9,7,18,19) -177.4802 calculate D2E/DX2 analytically ! ! D31 D(7,9,11,12) 41.1723 calculate D2E/DX2 analytically ! ! D32 D(7,9,11,13) -77.3091 calculate D2E/DX2 analytically ! ! D33 D(7,9,11,14) 163.0562 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) -154.0805 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 87.4381 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,14) -32.1966 calculate D2E/DX2 analytically ! ! D37 D(5,15,16,17) -113.1379 calculate D2E/DX2 analytically ! ! D38 D(7,18,19,20) -96.1924 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 0.204530 -2.212738 1.734167 2 6 0 -0.379152 -2.179922 0.814655 3 1 0 0.202395 -2.657692 0.027143 4 1 0 -1.297756 -2.743946 0.964500 5 6 0 -0.691797 -0.739047 0.456713 6 1 0 -1.373869 -0.314318 1.194821 7 6 0 0.579018 0.119526 0.406209 8 1 0 0.984662 0.157949 1.425897 9 6 0 1.603798 -0.384098 -0.542958 10 1 0 1.254323 -0.831416 -1.464206 11 6 0 3.026724 0.004048 -0.407997 12 1 0 3.343822 0.003657 0.637331 13 1 0 3.192976 1.021875 -0.783380 14 1 0 3.681610 -0.659270 -0.972237 15 8 0 -1.367739 -0.787946 -0.797473 16 8 0 -2.139274 0.402704 -0.957164 17 1 0 -3.031873 0.044375 -0.928051 18 8 0 0.323978 1.463124 -0.018968 19 8 0 -0.613051 2.072666 0.865384 20 1 0 -1.431880 1.924973 0.372980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089616 0.000000 3 H 1.764063 1.089328 0.000000 4 H 1.769585 1.088306 1.771025 0.000000 5 C 2.146406 1.517231 2.159932 2.155145 0.000000 6 H 2.527101 2.148131 3.056056 2.441707 1.091064 7 C 2.709828 2.524357 2.828157 3.468925 1.534493 8 H 2.514715 2.774751 3.239797 3.720660 2.134112 9 C 3.238390 3.000031 2.730966 4.032409 2.528851 10 H 3.638641 3.111256 2.581852 4.008677 2.736027 11 C 4.179448 4.226652 3.905258 5.304370 3.889385 12 H 3.996324 4.319721 4.162172 5.403758 4.107366 13 H 5.072630 5.056215 4.810378 6.115812 4.441862 14 H 4.672041 4.689899 4.134899 5.735060 4.601625 15 O 3.303220 2.348160 2.577064 2.633511 1.425577 16 O 4.424615 3.592677 3.977222 3.781845 2.323323 17 H 4.759860 3.875751 4.321348 3.789939 2.829713 18 O 4.074274 3.802775 4.122867 4.614831 2.471362 19 O 4.448360 4.259317 4.872769 4.866045 2.842348 20 H 4.653098 4.260690 4.877630 4.708151 2.766177 6 7 8 9 10 6 H 0.000000 7 C 2.150324 0.000000 8 H 2.416423 1.098083 0.000000 9 C 3.448368 1.484833 2.133901 0.000000 10 H 3.774282 2.204264 3.066635 1.082092 0.000000 11 C 4.694209 2.582156 2.748976 1.481077 2.225979 12 H 4.761146 2.776866 2.492243 2.138018 3.078930 13 H 5.153131 3.010338 3.240975 2.135427 2.767054 14 H 5.511171 3.483205 3.700327 2.139464 2.482618 15 O 2.047827 2.462157 3.372222 3.009635 2.705852 16 O 2.393951 3.054191 3.936732 3.847234 3.646456 17 H 2.717392 3.850250 4.656879 4.671330 4.407488 18 O 2.741398 1.432158 2.056117 2.307539 2.866909 19 O 2.526868 2.333801 2.555974 3.596322 4.165065 20 H 2.386045 2.702676 3.173434 3.922511 4.264812 11 12 13 14 15 11 C 0.000000 12 H 1.092366 0.000000 13 H 1.097508 1.754406 0.000000 14 H 1.089603 1.773213 1.760874 0.000000 15 O 4.482215 4.988397 4.906707 5.054011 0.000000 16 O 5.210378 5.724158 5.370890 5.916985 1.427731 17 H 6.081009 6.565178 6.302791 6.750402 1.865248 18 O 3.095978 3.417635 3.001696 4.084969 2.921522 19 O 4.375916 4.470978 4.278835 5.411510 3.393780 20 H 4.917218 5.154480 4.852015 5.885211 2.955335 16 17 18 19 20 16 O 0.000000 17 H 0.962279 0.000000 18 O 2.841181 3.755132 0.000000 19 O 2.905134 3.630574 1.425357 0.000000 20 H 2.141726 2.790933 1.857408 0.966827 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 -0.208445 2.212753 1.740507 2 6 0 0.382802 2.177177 0.825945 3 1 0 -0.190373 2.656521 0.033269 4 1 0 1.302170 2.737952 0.983118 5 6 0 0.693177 0.734926 0.471585 6 1 0 1.367480 0.308222 1.215667 7 6 0 -0.580296 -0.119044 0.410988 8 1 0 -0.994613 -0.155287 1.427263 9 6 0 -1.595236 0.387658 -0.547071 10 1 0 -1.236419 0.833065 -1.465649 11 6 0 -3.020651 0.004793 -0.423794 12 1 0 -3.346499 0.007059 0.618838 13 1 0 -3.187464 -1.012679 -0.799888 14 1 0 -3.668358 0.670105 -0.993943 15 8 0 1.379785 0.780498 -0.776919 16 8 0 2.148280 -0.413066 -0.929351 17 1 0 3.041906 -0.057971 -0.892988 18 8 0 -0.326606 -1.463855 -0.011150 19 8 0 0.600744 -2.076199 0.881430 20 1 0 1.424207 -1.931830 0.395815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8475620 1.3201844 0.9672852 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.5952967736 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.5837536451 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p061.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 = 0.7548 S= 0.5024 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) = -497.835612500 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0057 = 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 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 0.79341823D+02 **** Warning!!: The largest beta MO coefficient is 0.81646573D+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= 6.43D+01 1.63D+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= 8.45D+00 3.35D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.64D-01 7.90D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 7.47D-03 9.95D-03. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.17D-04 8.97D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.11D-06 9.18D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.10D-08 7.72D-06. 50 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.07D-10 6.51D-07. 6 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.18D-12 7.04D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.87D-14 8.93D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.89D-15 3.78D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.49D-15 2.83D-09. 2 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.96D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 487 with 63 vectors. Isotropic polarizability for W= 0.000000 84.69 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 -- -19.32577 -19.32394 -19.30327 -19.29455 -10.34949 Alpha occ. eigenvalues -- -10.34181 -10.30218 -10.28991 -10.28183 -1.24927 Alpha occ. eigenvalues -- -1.22318 -1.03897 -1.00565 -0.88968 -0.85816 Alpha occ. eigenvalues -- -0.78406 -0.72105 -0.67057 -0.63772 -0.62845 Alpha occ. eigenvalues -- -0.59938 -0.56554 -0.55596 -0.52971 -0.52239 Alpha occ. eigenvalues -- -0.49972 -0.49695 -0.49093 -0.48502 -0.46090 Alpha occ. eigenvalues -- -0.45467 -0.42854 -0.40535 -0.38016 -0.37227 Alpha occ. eigenvalues -- -0.34443 -0.28783 Alpha virt. eigenvalues -- 0.02621 0.03204 0.03777 0.04022 0.05386 Alpha virt. eigenvalues -- 0.05403 0.05852 0.06217 0.06446 0.07737 Alpha virt. eigenvalues -- 0.07874 0.09082 0.09999 0.10290 0.11714 Alpha virt. eigenvalues -- 0.11742 0.11994 0.12043 0.12264 0.12678 Alpha virt. eigenvalues -- 0.13293 0.13655 0.13961 0.15267 0.15677 Alpha virt. eigenvalues -- 0.15827 0.16378 0.16600 0.16929 0.17647 Alpha virt. eigenvalues -- 0.18321 0.18652 0.19985 0.20375 0.20728 Alpha virt. eigenvalues -- 0.21268 0.21849 0.22309 0.22459 0.22961 Alpha virt. eigenvalues -- 0.23472 0.24069 0.24740 0.25281 0.25661 Alpha virt. eigenvalues -- 0.26111 0.26306 0.26939 0.27402 0.28611 Alpha virt. eigenvalues -- 0.29026 0.29103 0.29653 0.30125 0.30900 Alpha virt. eigenvalues -- 0.31464 0.32190 0.32350 0.32616 0.33014 Alpha virt. eigenvalues -- 0.34368 0.34980 0.35215 0.35630 0.36275 Alpha virt. eigenvalues -- 0.36713 0.36928 0.37470 0.37790 0.38511 Alpha virt. eigenvalues -- 0.38661 0.38784 0.39372 0.39609 0.40467 Alpha virt. eigenvalues -- 0.40761 0.40944 0.41438 0.42219 0.42820 Alpha virt. eigenvalues -- 0.43033 0.43503 0.43760 0.44488 0.44654 Alpha virt. eigenvalues -- 0.45224 0.46027 0.46386 0.46952 0.47129 Alpha virt. eigenvalues -- 0.47431 0.47833 0.48499 0.49421 0.49589 Alpha virt. eigenvalues -- 0.50373 0.51474 0.51988 0.52222 0.52496 Alpha virt. eigenvalues -- 0.53401 0.53618 0.53897 0.54631 0.54869 Alpha virt. eigenvalues -- 0.55496 0.55812 0.56194 0.56840 0.57429 Alpha virt. eigenvalues -- 0.58660 0.59067 0.59335 0.60538 0.61172 Alpha virt. eigenvalues -- 0.61775 0.62974 0.63735 0.64462 0.65127 Alpha virt. eigenvalues -- 0.66147 0.66592 0.67273 0.67692 0.69218 Alpha virt. eigenvalues -- 0.70053 0.71225 0.72356 0.73179 0.73614 Alpha virt. eigenvalues -- 0.74365 0.74847 0.75159 0.75827 0.77009 Alpha virt. eigenvalues -- 0.77380 0.77715 0.78013 0.79575 0.80253 Alpha virt. eigenvalues -- 0.80921 0.81498 0.81859 0.81974 0.82997 Alpha virt. eigenvalues -- 0.83895 0.84109 0.84867 0.85778 0.86577 Alpha virt. eigenvalues -- 0.87141 0.87838 0.88117 0.88365 0.89424 Alpha virt. eigenvalues -- 0.89624 0.90301 0.91354 0.92036 0.92355 Alpha virt. eigenvalues -- 0.92971 0.93386 0.94274 0.94969 0.95260 Alpha virt. eigenvalues -- 0.96017 0.96906 0.97521 0.98325 0.98822 Alpha virt. eigenvalues -- 0.99307 0.99969 1.00450 1.00967 1.01789 Alpha virt. eigenvalues -- 1.02009 1.02696 1.03670 1.04095 1.04927 Alpha virt. eigenvalues -- 1.05347 1.05986 1.06379 1.07429 1.07678 Alpha virt. eigenvalues -- 1.08575 1.09460 1.10799 1.10993 1.11460 Alpha virt. eigenvalues -- 1.11877 1.12289 1.13071 1.13684 1.13970 Alpha virt. eigenvalues -- 1.15037 1.15877 1.16597 1.17143 1.17431 Alpha virt. eigenvalues -- 1.18532 1.19013 1.19832 1.20969 1.21158 Alpha virt. eigenvalues -- 1.22093 1.22562 1.22862 1.24052 1.25213 Alpha virt. eigenvalues -- 1.25863 1.26536 1.27661 1.28042 1.28385 Alpha virt. eigenvalues -- 1.29599 1.30331 1.31187 1.32170 1.32551 Alpha virt. eigenvalues -- 1.33600 1.34897 1.35121 1.35849 1.37518 Alpha virt. eigenvalues -- 1.38643 1.39962 1.40409 1.41140 1.42079 Alpha virt. eigenvalues -- 1.42567 1.43215 1.43563 1.44620 1.45178 Alpha virt. eigenvalues -- 1.46211 1.47054 1.47891 1.48541 1.49134 Alpha virt. eigenvalues -- 1.50536 1.51486 1.51656 1.52087 1.53007 Alpha virt. eigenvalues -- 1.53202 1.54510 1.55222 1.56250 1.56734 Alpha virt. eigenvalues -- 1.57193 1.58352 1.58605 1.59226 1.59975 Alpha virt. eigenvalues -- 1.60908 1.61479 1.62083 1.62578 1.63979 Alpha virt. eigenvalues -- 1.65185 1.65673 1.66452 1.67253 1.67583 Alpha virt. eigenvalues -- 1.67948 1.69974 1.70954 1.71450 1.72049 Alpha virt. eigenvalues -- 1.72602 1.72829 1.74062 1.74954 1.76134 Alpha virt. eigenvalues -- 1.77447 1.77888 1.78791 1.79407 1.80905 Alpha virt. eigenvalues -- 1.81252 1.81949 1.82920 1.83960 1.84621 Alpha virt. eigenvalues -- 1.85756 1.86246 1.86961 1.87733 1.89238 Alpha virt. eigenvalues -- 1.90021 1.90903 1.91774 1.92014 1.93778 Alpha virt. eigenvalues -- 1.95125 1.95765 1.97326 1.98473 1.99975 Alpha virt. eigenvalues -- 2.00950 2.02189 2.02633 2.03479 2.03841 Alpha virt. eigenvalues -- 2.05530 2.06652 2.08364 2.09305 2.11010 Alpha virt. eigenvalues -- 2.12052 2.12409 2.12579 2.13691 2.14566 Alpha virt. eigenvalues -- 2.15618 2.17105 2.17884 2.18776 2.20298 Alpha virt. eigenvalues -- 2.21215 2.21997 2.23794 2.25246 2.25586 Alpha virt. eigenvalues -- 2.26068 2.27083 2.28553 2.30228 2.31050 Alpha virt. eigenvalues -- 2.32577 2.33199 2.34008 2.36220 2.36841 Alpha virt. eigenvalues -- 2.39003 2.39569 2.41130 2.43519 2.44871 Alpha virt. eigenvalues -- 2.45432 2.46797 2.47342 2.48808 2.51876 Alpha virt. eigenvalues -- 2.53372 2.54558 2.56308 2.58035 2.59806 Alpha virt. eigenvalues -- 2.61896 2.62311 2.63367 2.65602 2.66856 Alpha virt. eigenvalues -- 2.70959 2.71733 2.74042 2.75132 2.77129 Alpha virt. eigenvalues -- 2.77615 2.78610 2.79385 2.82465 2.83980 Alpha virt. eigenvalues -- 2.85604 2.86894 2.88502 2.89544 2.91158 Alpha virt. eigenvalues -- 2.95156 2.95747 2.97623 3.00492 3.02000 Alpha virt. eigenvalues -- 3.03640 3.04833 3.07286 3.09345 3.09728 Alpha virt. eigenvalues -- 3.11205 3.12957 3.14809 3.17645 3.18894 Alpha virt. eigenvalues -- 3.20472 3.20961 3.22904 3.24585 3.26057 Alpha virt. eigenvalues -- 3.27448 3.28427 3.29975 3.30939 3.33127 Alpha virt. eigenvalues -- 3.35196 3.37777 3.38353 3.40283 3.40908 Alpha virt. eigenvalues -- 3.41997 3.43770 3.45739 3.46515 3.47187 Alpha virt. eigenvalues -- 3.48240 3.49679 3.51001 3.52095 3.54561 Alpha virt. eigenvalues -- 3.54855 3.55190 3.55633 3.57716 3.58443 Alpha virt. eigenvalues -- 3.59965 3.60971 3.62882 3.65392 3.66710 Alpha virt. eigenvalues -- 3.67339 3.68593 3.70094 3.70738 3.73941 Alpha virt. eigenvalues -- 3.74388 3.75297 3.76317 3.77142 3.78255 Alpha virt. eigenvalues -- 3.80495 3.82140 3.83653 3.85191 3.86311 Alpha virt. eigenvalues -- 3.87446 3.88909 3.90820 3.92077 3.92914 Alpha virt. eigenvalues -- 3.94903 3.96076 3.96526 3.98246 3.99285 Alpha virt. eigenvalues -- 4.01463 4.03363 4.04596 4.05512 4.07079 Alpha virt. eigenvalues -- 4.07853 4.08684 4.09945 4.12436 4.13763 Alpha virt. eigenvalues -- 4.14781 4.15991 4.16446 4.18569 4.18933 Alpha virt. eigenvalues -- 4.19997 4.21108 4.22223 4.24370 4.25064 Alpha virt. eigenvalues -- 4.26906 4.28104 4.29167 4.29805 4.31669 Alpha virt. eigenvalues -- 4.34024 4.35500 4.36544 4.36703 4.40996 Alpha virt. eigenvalues -- 4.42378 4.44613 4.45781 4.46038 4.48632 Alpha virt. eigenvalues -- 4.49665 4.50698 4.50830 4.52289 4.53917 Alpha virt. eigenvalues -- 4.55199 4.57444 4.58161 4.60971 4.61943 Alpha virt. eigenvalues -- 4.63308 4.63955 4.65043 4.65997 4.67730 Alpha virt. eigenvalues -- 4.68754 4.70094 4.72561 4.73983 4.75730 Alpha virt. eigenvalues -- 4.78337 4.78948 4.80697 4.82555 4.84719 Alpha virt. eigenvalues -- 4.86822 4.89370 4.90725 4.92584 4.93663 Alpha virt. eigenvalues -- 4.94504 4.97265 5.00789 5.01047 5.02539 Alpha virt. eigenvalues -- 5.03232 5.04872 5.08535 5.09382 5.10533 Alpha virt. eigenvalues -- 5.11298 5.12564 5.13029 5.15924 5.16696 Alpha virt. eigenvalues -- 5.18086 5.20026 5.20459 5.22213 5.23631 Alpha virt. eigenvalues -- 5.26637 5.27324 5.27747 5.28743 5.30379 Alpha virt. eigenvalues -- 5.31326 5.33484 5.35844 5.38098 5.40680 Alpha virt. eigenvalues -- 5.42176 5.44217 5.50066 5.53296 5.54786 Alpha virt. eigenvalues -- 5.55982 5.59714 5.62159 5.64333 5.67384 Alpha virt. eigenvalues -- 5.71733 5.75775 5.78642 5.82222 5.86997 Alpha virt. eigenvalues -- 5.89354 5.92827 5.93567 5.95665 5.98328 Alpha virt. eigenvalues -- 6.02095 6.02617 6.06664 6.08252 6.17189 Alpha virt. eigenvalues -- 6.19595 6.28676 6.30636 6.31753 6.33101 Alpha virt. eigenvalues -- 6.38279 6.43524 6.47163 6.49511 6.50876 Alpha virt. eigenvalues -- 6.51857 6.53617 6.55431 6.58033 6.58711 Alpha virt. eigenvalues -- 6.60996 6.63805 6.66887 6.69199 6.72820 Alpha virt. eigenvalues -- 6.78473 6.79484 6.81226 6.84651 6.86657 Alpha virt. eigenvalues -- 6.90142 6.94257 6.95291 6.98212 7.00320 Alpha virt. eigenvalues -- 7.01020 7.03408 7.03918 7.05289 7.08091 Alpha virt. eigenvalues -- 7.10016 7.11485 7.13093 7.19504 7.23479 Alpha virt. eigenvalues -- 7.27391 7.31464 7.35166 7.44173 7.45758 Alpha virt. eigenvalues -- 7.51755 7.63972 7.65570 7.70294 7.77109 Alpha virt. eigenvalues -- 7.81061 7.86135 8.21583 8.26821 8.37611 Alpha virt. eigenvalues -- 8.39995 14.82250 15.22721 15.34477 15.81646 Alpha virt. eigenvalues -- 16.68298 17.13717 17.70299 18.44188 19.46010 Beta occ. eigenvalues -- -19.32578 -19.32389 -19.30199 -19.29391 -10.34936 Beta occ. eigenvalues -- -10.34256 -10.29113 -10.28978 -10.28249 -1.24908 Beta occ. eigenvalues -- -1.22061 -1.03818 -1.00176 -0.87922 -0.84896 Beta occ. eigenvalues -- -0.78184 -0.71263 -0.66240 -0.63570 -0.62156 Beta occ. eigenvalues -- -0.59586 -0.56321 -0.55291 -0.52467 -0.51959 Beta occ. eigenvalues -- -0.49574 -0.49101 -0.48473 -0.48222 -0.45702 Beta occ. eigenvalues -- -0.45129 -0.42425 -0.40470 -0.37867 -0.37041 Beta occ. eigenvalues -- -0.34270 Beta virt. eigenvalues -- 0.00150 0.02700 0.03339 0.03910 0.04148 Beta virt. eigenvalues -- 0.05509 0.05614 0.06133 0.06347 0.06559 Beta virt. eigenvalues -- 0.07954 0.08042 0.09113 0.10095 0.10383 Beta virt. eigenvalues -- 0.11775 0.11841 0.12089 0.12192 0.12383 Beta virt. eigenvalues -- 0.12803 0.13708 0.13957 0.14185 0.15406 Beta virt. eigenvalues -- 0.15787 0.15933 0.16582 0.16776 0.17224 Beta virt. eigenvalues -- 0.17761 0.18409 0.18958 0.20056 0.20451 Beta virt. eigenvalues -- 0.20876 0.21387 0.22072 0.22501 0.22558 Beta virt. eigenvalues -- 0.23098 0.23581 0.24264 0.24896 0.25388 Beta virt. eigenvalues -- 0.25822 0.26205 0.26379 0.27089 0.27622 Beta virt. eigenvalues -- 0.28686 0.29126 0.29222 0.29816 0.30351 Beta virt. eigenvalues -- 0.31016 0.31625 0.32294 0.32480 0.32783 Beta virt. eigenvalues -- 0.33121 0.34580 0.35130 0.35361 0.36064 Beta virt. eigenvalues -- 0.36378 0.36798 0.37037 0.37557 0.37964 Beta virt. eigenvalues -- 0.38650 0.38827 0.38971 0.39455 0.39752 Beta virt. eigenvalues -- 0.40600 0.40848 0.41031 0.41664 0.42396 Beta virt. eigenvalues -- 0.42941 0.43070 0.43781 0.43942 0.44485 Beta virt. eigenvalues -- 0.44793 0.45256 0.46231 0.46486 0.47034 Beta virt. eigenvalues -- 0.47276 0.47481 0.47979 0.48571 0.49498 Beta virt. eigenvalues -- 0.49632 0.50550 0.51677 0.51983 0.52326 Beta virt. eigenvalues -- 0.52646 0.53451 0.53596 0.53985 0.54812 Beta virt. eigenvalues -- 0.54932 0.55527 0.55979 0.56286 0.57016 Beta virt. eigenvalues -- 0.57457 0.58657 0.59352 0.59422 0.60529 Beta virt. eigenvalues -- 0.61258 0.61827 0.62985 0.63835 0.64541 Beta virt. eigenvalues -- 0.65217 0.66246 0.66658 0.67362 0.67923 Beta virt. eigenvalues -- 0.69260 0.70116 0.71286 0.72408 0.73170 Beta virt. eigenvalues -- 0.73684 0.74377 0.75020 0.75270 0.75833 Beta virt. eigenvalues -- 0.76992 0.77439 0.78019 0.78095 0.79596 Beta virt. eigenvalues -- 0.80369 0.80992 0.81591 0.81850 0.82021 Beta virt. eigenvalues -- 0.83069 0.83917 0.84391 0.84899 0.85829 Beta virt. eigenvalues -- 0.86605 0.87237 0.87939 0.88268 0.88374 Beta virt. eigenvalues -- 0.89449 0.89709 0.90495 0.91345 0.92180 Beta virt. eigenvalues -- 0.92386 0.92965 0.93754 0.94318 0.94969 Beta virt. eigenvalues -- 0.95354 0.96039 0.97038 0.97741 0.98307 Beta virt. eigenvalues -- 0.98968 0.99324 1.00067 1.00579 1.00995 Beta virt. eigenvalues -- 1.01840 1.02020 1.02705 1.03779 1.04083 Beta virt. eigenvalues -- 1.04977 1.05373 1.06011 1.06455 1.07422 Beta virt. eigenvalues -- 1.07656 1.08577 1.09483 1.10888 1.11052 Beta virt. eigenvalues -- 1.11516 1.11969 1.12435 1.13154 1.13699 Beta virt. eigenvalues -- 1.13995 1.15025 1.15875 1.16671 1.17131 Beta virt. eigenvalues -- 1.17558 1.18604 1.18967 1.19861 1.20972 Beta virt. eigenvalues -- 1.21209 1.22167 1.22707 1.22875 1.24219 Beta virt. eigenvalues -- 1.25312 1.25942 1.26489 1.27701 1.27997 Beta virt. eigenvalues -- 1.28460 1.29696 1.30315 1.31188 1.32199 Beta virt. eigenvalues -- 1.32671 1.33645 1.34900 1.35162 1.35890 Beta virt. eigenvalues -- 1.37535 1.38719 1.40009 1.40349 1.41198 Beta virt. eigenvalues -- 1.42154 1.42595 1.43247 1.43597 1.44807 Beta virt. eigenvalues -- 1.45254 1.46364 1.47088 1.47835 1.48575 Beta virt. eigenvalues -- 1.49255 1.50724 1.51611 1.51714 1.52217 Beta virt. eigenvalues -- 1.53124 1.53253 1.54584 1.55309 1.56397 Beta virt. eigenvalues -- 1.56932 1.57267 1.58536 1.58678 1.59489 Beta virt. eigenvalues -- 1.60120 1.60939 1.61532 1.62121 1.62776 Beta virt. eigenvalues -- 1.64097 1.65313 1.65750 1.66706 1.67449 Beta virt. eigenvalues -- 1.67849 1.68192 1.70170 1.71286 1.71634 Beta virt. eigenvalues -- 1.72119 1.72720 1.72928 1.74167 1.75146 Beta virt. eigenvalues -- 1.76307 1.77685 1.77970 1.78899 1.79661 Beta virt. eigenvalues -- 1.80949 1.81329 1.82343 1.83066 1.84022 Beta virt. eigenvalues -- 1.84790 1.85892 1.86506 1.87158 1.87872 Beta virt. eigenvalues -- 1.89589 1.90117 1.90954 1.91834 1.92052 Beta virt. eigenvalues -- 1.93893 1.95366 1.95874 1.97470 1.98533 Beta virt. eigenvalues -- 2.00085 2.01073 2.02388 2.02789 2.03659 Beta virt. eigenvalues -- 2.04018 2.05679 2.07009 2.08565 2.09385 Beta virt. eigenvalues -- 2.11180 2.12192 2.12585 2.12618 2.13817 Beta virt. eigenvalues -- 2.14709 2.15867 2.17345 2.18001 2.18883 Beta virt. eigenvalues -- 2.20476 2.21386 2.22177 2.23966 2.25441 Beta virt. eigenvalues -- 2.25732 2.26348 2.27156 2.28700 2.30503 Beta virt. eigenvalues -- 2.31078 2.32651 2.33375 2.34209 2.36323 Beta virt. eigenvalues -- 2.36984 2.39320 2.39747 2.41178 2.43739 Beta virt. eigenvalues -- 2.45105 2.45719 2.46819 2.47571 2.49003 Beta virt. eigenvalues -- 2.51959 2.53459 2.54870 2.56401 2.58274 Beta virt. eigenvalues -- 2.59943 2.61992 2.62405 2.63545 2.65720 Beta virt. eigenvalues -- 2.66967 2.71076 2.71858 2.74183 2.75366 Beta virt. eigenvalues -- 2.77301 2.77778 2.78690 2.79449 2.82656 Beta virt. eigenvalues -- 2.84101 2.85745 2.87254 2.88695 2.89820 Beta virt. eigenvalues -- 2.91354 2.95413 2.95984 2.97785 3.00824 Beta virt. eigenvalues -- 3.02149 3.03894 3.05739 3.07527 3.09576 Beta virt. eigenvalues -- 3.10060 3.12046 3.13297 3.15145 3.18043 Beta virt. eigenvalues -- 3.19160 3.20783 3.21303 3.23541 3.24974 Beta virt. eigenvalues -- 3.26784 3.27630 3.28646 3.30613 3.31639 Beta virt. eigenvalues -- 3.33587 3.35428 3.37961 3.38998 3.41020 Beta virt. eigenvalues -- 3.41497 3.42299 3.44171 3.45968 3.46759 Beta virt. eigenvalues -- 3.47574 3.48395 3.50277 3.51173 3.52357 Beta virt. eigenvalues -- 3.54800 3.55048 3.55427 3.56092 3.58271 Beta virt. eigenvalues -- 3.59242 3.60388 3.62218 3.63464 3.65725 Beta virt. eigenvalues -- 3.67524 3.67909 3.69405 3.70404 3.71111 Beta virt. eigenvalues -- 3.74344 3.74764 3.75553 3.76685 3.77660 Beta virt. eigenvalues -- 3.78735 3.80932 3.82448 3.84306 3.85647 Beta virt. eigenvalues -- 3.87207 3.88258 3.89471 3.91178 3.92314 Beta virt. eigenvalues -- 3.93374 3.95353 3.96724 3.97163 3.98716 Beta virt. eigenvalues -- 3.99552 4.01865 4.03725 4.05112 4.05688 Beta virt. eigenvalues -- 4.07315 4.07982 4.09142 4.10263 4.12668 Beta virt. eigenvalues -- 4.14091 4.15330 4.16339 4.16720 4.18992 Beta virt. eigenvalues -- 4.19148 4.20264 4.21471 4.23000 4.24631 Beta virt. eigenvalues -- 4.25322 4.27176 4.28352 4.29408 4.30118 Beta virt. eigenvalues -- 4.31886 4.34231 4.35921 4.36765 4.36910 Beta virt. eigenvalues -- 4.41202 4.42722 4.45158 4.46167 4.46437 Beta virt. eigenvalues -- 4.48735 4.49993 4.50841 4.51281 4.52501 Beta virt. eigenvalues -- 4.54084 4.55743 4.57655 4.58362 4.61194 Beta virt. eigenvalues -- 4.62156 4.63824 4.64338 4.65218 4.66269 Beta virt. eigenvalues -- 4.67948 4.69067 4.70315 4.72893 4.74264 Beta virt. eigenvalues -- 4.76100 4.78542 4.78989 4.80915 4.82723 Beta virt. eigenvalues -- 4.84986 4.87086 4.89689 4.90990 4.92757 Beta virt. eigenvalues -- 4.93933 4.94656 4.97518 5.01092 5.01598 Beta virt. eigenvalues -- 5.02669 5.03564 5.05060 5.08857 5.09508 Beta virt. eigenvalues -- 5.10949 5.11884 5.12721 5.13328 5.16272 Beta virt. eigenvalues -- 5.16963 5.18220 5.20190 5.20827 5.22404 Beta virt. eigenvalues -- 5.23784 5.26688 5.27585 5.27918 5.29079 Beta virt. eigenvalues -- 5.30654 5.31480 5.33587 5.35987 5.38250 Beta virt. eigenvalues -- 5.40782 5.42437 5.44482 5.50502 5.53455 Beta virt. eigenvalues -- 5.55000 5.56184 5.59870 5.62497 5.64427 Beta virt. eigenvalues -- 5.67450 5.71913 5.75834 5.79147 5.82608 Beta virt. eigenvalues -- 5.87164 5.89620 5.92997 5.93663 5.95910 Beta virt. eigenvalues -- 5.98598 6.02433 6.02743 6.06895 6.08552 Beta virt. eigenvalues -- 6.17251 6.19634 6.28729 6.30665 6.32047 Beta virt. eigenvalues -- 6.33418 6.38347 6.43607 6.47282 6.49594 Beta virt. eigenvalues -- 6.51086 6.51953 6.53705 6.55516 6.58090 Beta virt. eigenvalues -- 6.58828 6.61028 6.63932 6.66936 6.69257 Beta virt. eigenvalues -- 6.72942 6.78504 6.79564 6.81343 6.84713 Beta virt. eigenvalues -- 6.86690 6.90156 6.94306 6.95339 6.98323 Beta virt. eigenvalues -- 7.00354 7.01156 7.03454 7.04063 7.05332 Beta virt. eigenvalues -- 7.08266 7.10112 7.11659 7.13149 7.19622 Beta virt. eigenvalues -- 7.23545 7.27407 7.31639 7.35186 7.44449 Beta virt. eigenvalues -- 7.45934 7.51806 7.64091 7.65624 7.70306 Beta virt. eigenvalues -- 7.77270 7.81276 7.86150 8.21652 8.26954 Beta virt. eigenvalues -- 8.37619 8.40158 14.82415 15.22769 15.34616 Beta virt. eigenvalues -- 15.81716 16.69679 17.13713 17.70320 18.44299 Beta virt. eigenvalues -- 19.46416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.360177 0.386472 0.003449 -0.028789 -0.000454 0.011257 2 C 0.386472 6.529454 0.362628 0.555481 -0.360136 -0.343481 3 H 0.003449 0.362628 0.398441 -0.020341 -0.021120 -0.007956 4 H -0.028789 0.555481 -0.020341 0.531066 -0.160665 -0.092482 5 C -0.000454 -0.360136 -0.021120 -0.160665 5.982616 0.366712 6 H 0.011257 -0.343481 -0.007956 -0.092482 0.366712 0.840588 7 C 0.016678 0.045840 -0.049146 0.005617 -0.190249 -0.140633 8 H 0.007831 0.004315 0.005401 -0.006590 -0.106806 -0.009787 9 C -0.031830 -0.042162 -0.033195 0.019683 0.162178 0.054006 10 H 0.004022 -0.025580 0.011184 -0.008346 -0.049521 0.017025 11 C -0.001859 -0.002220 0.010399 -0.001471 -0.015233 -0.000442 12 H 0.000142 0.000071 0.001206 -0.000039 0.011506 0.000410 13 H 0.000052 -0.001798 -0.000298 -0.000009 -0.000502 0.000317 14 H -0.000167 -0.000294 -0.000873 -0.000147 -0.002649 -0.000009 15 O -0.004446 0.090772 0.020285 0.046228 -0.267469 -0.147400 16 O 0.000581 0.010919 -0.001371 0.001228 -0.069195 -0.046924 17 H -0.000308 -0.013733 -0.001571 -0.002134 0.003798 0.033550 18 O -0.000271 -0.003675 0.005620 -0.002376 0.064872 0.023950 19 O -0.002355 -0.006153 -0.000622 0.000919 -0.000482 -0.019862 20 H 0.000197 0.003980 -0.000367 0.000614 0.025956 -0.014226 7 8 9 10 11 12 1 H 0.016678 0.007831 -0.031830 0.004022 -0.001859 0.000142 2 C 0.045840 0.004315 -0.042162 -0.025580 -0.002220 0.000071 3 H -0.049146 0.005401 -0.033195 0.011184 0.010399 0.001206 4 H 0.005617 -0.006590 0.019683 -0.008346 -0.001471 -0.000039 5 C -0.190249 -0.106806 0.162178 -0.049521 -0.015233 0.011506 6 H -0.140633 -0.009787 0.054006 0.017025 -0.000442 0.000410 7 C 5.931794 0.426380 -0.529353 -0.046523 0.013308 -0.020426 8 H 0.426380 0.615419 -0.236039 0.030181 0.009849 -0.005847 9 C -0.529353 -0.236039 7.267305 0.136440 -0.184589 0.004310 10 H -0.046523 0.030181 0.136440 0.607057 -0.050675 0.010553 11 C 0.013308 0.009849 -0.184589 -0.050675 6.014831 0.387929 12 H -0.020426 -0.005847 0.004310 0.010553 0.387929 0.376891 13 H -0.007007 -0.006545 -0.002435 -0.006414 0.373112 0.012625 14 H -0.004417 -0.002869 -0.023008 -0.024245 0.414542 -0.022487 15 O 0.108426 0.013881 0.014867 0.038749 -0.009481 -0.001153 16 O -0.000690 -0.000914 -0.003809 -0.009850 0.001840 0.000110 17 H 0.006314 -0.000699 -0.002222 0.000622 0.000048 0.000007 18 O -0.208257 -0.039717 0.015580 -0.010445 0.027270 -0.009789 19 O -0.017786 0.026445 -0.013447 -0.001049 -0.011077 -0.001291 20 H -0.036975 0.007424 0.007736 0.000341 0.000487 -0.000152 13 14 15 16 17 18 1 H 0.000052 -0.000167 -0.004446 0.000581 -0.000308 -0.000271 2 C -0.001798 -0.000294 0.090772 0.010919 -0.013733 -0.003675 3 H -0.000298 -0.000873 0.020285 -0.001371 -0.001571 0.005620 4 H -0.000009 -0.000147 0.046228 0.001228 -0.002134 -0.002376 5 C -0.000502 -0.002649 -0.267469 -0.069195 0.003798 0.064872 6 H 0.000317 -0.000009 -0.147400 -0.046924 0.033550 0.023950 7 C -0.007007 -0.004417 0.108426 -0.000690 0.006314 -0.208257 8 H -0.006545 -0.002869 0.013881 -0.000914 -0.000699 -0.039717 9 C -0.002435 -0.023008 0.014867 -0.003809 -0.002222 0.015580 10 H -0.006414 -0.024245 0.038749 -0.009850 0.000622 -0.010445 11 C 0.373112 0.414542 -0.009481 0.001840 0.000048 0.027270 12 H 0.012625 -0.022487 -0.001153 0.000110 0.000007 -0.009789 13 H 0.335130 0.002377 0.000426 -0.000075 -0.000029 0.005282 14 H 0.002377 0.388658 0.000169 0.000057 -0.000051 0.005707 15 O 0.000426 0.000169 8.815045 -0.157001 -0.006380 -0.013560 16 O -0.000075 0.000057 -0.157001 8.338210 0.181376 -0.007311 17 H -0.000029 -0.000051 -0.006380 0.181376 0.687613 0.004384 18 O 0.005282 0.005707 -0.013560 -0.007311 0.004384 8.805313 19 O -0.001564 -0.000248 0.009312 -0.015229 0.002359 -0.247738 20 H -0.000298 0.000250 -0.008493 0.013473 -0.010444 0.026002 19 20 1 H -0.002355 0.000197 2 C -0.006153 0.003980 3 H -0.000622 -0.000367 4 H 0.000919 0.000614 5 C -0.000482 0.025956 6 H -0.019862 -0.014226 7 C -0.017786 -0.036975 8 H 0.026445 0.007424 9 C -0.013447 0.007736 10 H -0.001049 0.000341 11 C -0.011077 0.000487 12 H -0.001291 -0.000152 13 H -0.001564 -0.000298 14 H -0.000248 0.000250 15 O 0.009312 -0.008493 16 O -0.015229 0.013473 17 H 0.002359 -0.010444 18 O -0.247738 0.026002 19 O 8.575689 0.161705 20 H 0.161705 0.564135 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003685 0.003344 0.001702 -0.006969 0.002125 -0.001559 2 C 0.003344 0.040684 0.002028 -0.005369 -0.011053 -0.006844 3 H 0.001702 0.002028 -0.001163 -0.005371 0.003330 -0.000568 4 H -0.006969 -0.005369 -0.005371 0.023246 -0.008827 0.001295 5 C 0.002125 -0.011053 0.003330 -0.008827 0.004424 0.007761 6 H -0.001559 -0.006844 -0.000568 0.001295 0.007761 0.006716 7 C 0.002605 0.003264 0.004642 -0.006527 0.006050 -0.002801 8 H 0.002606 0.004521 0.001124 -0.001861 -0.002565 -0.005560 9 C -0.009849 -0.000163 -0.009431 0.015275 -0.030910 -0.002998 10 H -0.000810 -0.006400 -0.001955 0.000562 0.006776 0.000067 11 C 0.000366 -0.000077 0.000502 -0.001128 -0.001720 0.000566 12 H -0.000100 -0.000802 -0.000195 0.000002 -0.000043 -0.000012 13 H -0.000054 -0.000122 -0.000305 0.000063 -0.000200 0.000027 14 H 0.000088 0.000604 0.000465 -0.000135 0.000041 0.000034 15 O -0.000428 -0.000825 -0.001209 0.000955 0.003069 -0.000794 16 O 0.000006 0.000273 -0.000017 0.000142 0.000137 -0.000193 17 H -0.000027 -0.000068 -0.000006 -0.000019 0.000024 0.000204 18 O -0.000463 -0.002697 -0.000541 0.000169 0.012214 0.006451 19 O 0.000417 0.002012 0.000411 -0.000230 -0.005375 -0.004148 20 H 0.000015 0.000252 0.000039 -0.000047 0.000459 -0.000298 7 8 9 10 11 12 1 H 0.002605 0.002606 -0.009849 -0.000810 0.000366 -0.000100 2 C 0.003264 0.004521 -0.000163 -0.006400 -0.000077 -0.000802 3 H 0.004642 0.001124 -0.009431 -0.001955 0.000502 -0.000195 4 H -0.006527 -0.001861 0.015275 0.000562 -0.001128 0.000002 5 C 0.006050 -0.002565 -0.030910 0.006776 -0.001720 -0.000043 6 H -0.002801 -0.005560 -0.002998 0.000067 0.000566 -0.000012 7 C -0.064742 0.028920 0.013720 0.015186 0.022758 0.003284 8 H 0.028920 0.026053 -0.046625 0.000542 0.005477 0.000655 9 C 0.013720 -0.046625 1.291746 -0.077654 -0.091202 -0.010657 10 H 0.015186 0.000542 -0.077654 -0.071581 0.009841 0.000455 11 C 0.022758 0.005477 -0.091202 0.009841 -0.034042 0.001967 12 H 0.003284 0.000655 -0.010657 0.000455 0.001967 -0.000376 13 H -0.001051 -0.000239 -0.007055 0.001307 0.020634 0.002016 14 H 0.000540 0.000020 0.007595 -0.000864 0.003518 0.002813 15 O -0.004351 0.000021 0.001796 0.001115 -0.000140 0.000051 16 O -0.000695 0.000041 0.000833 -0.000251 -0.000099 -0.000002 17 H -0.000044 -0.000030 0.000027 0.000021 -0.000026 0.000002 18 O -0.026262 -0.013692 0.001320 0.000818 0.002567 0.000695 19 O 0.009134 0.003991 0.000675 -0.001133 -0.000419 -0.000336 20 H -0.000905 0.000355 0.001257 -0.000025 -0.000123 0.000001 13 14 15 16 17 18 1 H -0.000054 0.000088 -0.000428 0.000006 -0.000027 -0.000463 2 C -0.000122 0.000604 -0.000825 0.000273 -0.000068 -0.002697 3 H -0.000305 0.000465 -0.001209 -0.000017 -0.000006 -0.000541 4 H 0.000063 -0.000135 0.000955 0.000142 -0.000019 0.000169 5 C -0.000200 0.000041 0.003069 0.000137 0.000024 0.012214 6 H 0.000027 0.000034 -0.000794 -0.000193 0.000204 0.006451 7 C -0.001051 0.000540 -0.004351 -0.000695 -0.000044 -0.026262 8 H -0.000239 0.000020 0.000021 0.000041 -0.000030 -0.013692 9 C -0.007055 0.007595 0.001796 0.000833 0.000027 0.001320 10 H 0.001307 -0.000864 0.001115 -0.000251 0.000021 0.000818 11 C 0.020634 0.003518 -0.000140 -0.000099 -0.000026 0.002567 12 H 0.002016 0.002813 0.000051 -0.000002 0.000002 0.000695 13 H 0.038324 -0.004047 -0.000004 -0.000004 0.000003 -0.000640 14 H -0.004047 0.007026 -0.000067 0.000002 -0.000005 -0.000040 15 O -0.000004 -0.000067 0.002415 -0.000055 0.000139 0.000341 16 O -0.000004 0.000002 -0.000055 -0.000242 0.000192 -0.000475 17 H 0.000003 -0.000005 0.000139 0.000192 -0.000381 0.000073 18 O -0.000640 -0.000040 0.000341 -0.000475 0.000073 0.067477 19 O -0.000369 0.000211 -0.000719 0.000363 -0.000041 -0.011390 20 H -0.000040 0.000010 -0.000068 0.000129 -0.000084 -0.002719 19 20 1 H 0.000417 0.000015 2 C 0.002012 0.000252 3 H 0.000411 0.000039 4 H -0.000230 -0.000047 5 C -0.005375 0.000459 6 H -0.004148 -0.000298 7 C 0.009134 -0.000905 8 H 0.003991 0.000355 9 C 0.000675 0.001257 10 H -0.001133 -0.000025 11 C -0.000419 -0.000123 12 H -0.000336 0.000001 13 H -0.000369 -0.000040 14 H 0.000211 0.000010 15 O -0.000719 -0.000068 16 O 0.000363 0.000129 17 H -0.000041 -0.000084 18 O -0.011390 -0.002719 19 O 0.034428 0.002753 20 H 0.002753 -0.001590 Mulliken charges and spin densities: 1 2 1 H 0.279622 -0.003302 2 C -1.190701 0.022561 3 H 0.318247 -0.006517 4 H 0.162553 0.005227 5 C 0.626844 -0.014285 6 H 0.475388 -0.002656 7 C 0.697104 0.002724 8 H 0.268687 0.003753 9 C -0.580018 1.047698 10 H 0.376474 -0.123983 11 C -0.976570 -0.060780 12 H 0.255423 -0.000582 13 H 0.297655 0.048246 14 H 0.269705 0.017809 15 O -0.542778 0.001241 16 O -0.235426 0.000086 17 H 0.117501 -0.000047 18 O -0.440840 0.033205 19 O -0.437524 0.030233 20 H 0.258655 -0.000631 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.430279 0.017969 5 C 1.102231 -0.016941 7 C 0.965791 0.006477 9 C -0.203544 0.923715 11 C -0.153788 0.004693 15 O -0.542778 0.001241 16 O -0.117925 0.000040 18 O -0.440840 0.033205 19 O -0.178869 0.029602 APT charges: 1 1 H 0.008214 2 C 0.010500 3 H 0.016292 4 H -0.008750 5 C 0.382885 6 H -0.034658 7 C 0.405289 8 H -0.052770 9 C -0.025057 10 H 0.018910 11 C 0.037721 12 H -0.006747 13 H 0.004789 14 H -0.010032 15 O -0.300688 16 O -0.322647 17 H 0.247976 18 O -0.272372 19 O -0.376184 20 H 0.277329 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.026256 5 C 0.348227 7 C 0.352519 9 C -0.006147 11 C 0.025731 15 O -0.300688 16 O -0.074670 18 O -0.272372 19 O -0.098855 Electronic spatial extent (au): = 1331.4303 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2203 Y= 2.5587 Z= 0.7981 Tot= 2.9450 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8597 YY= -59.4909 ZZ= -56.0960 XY= -1.4173 XZ= 0.6384 YZ= 2.2251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.9559 YY= -6.6754 ZZ= -3.2805 XY= -1.4173 XZ= 0.6384 YZ= 2.2251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.3516 YYY= 0.0106 ZZZ= -1.8535 XYY= 9.6365 XXY= -8.3140 XXZ= -6.5424 XZZ= 1.9629 YZZ= 0.9312 YYZ= -4.2589 XYZ= 1.7439 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -749.1651 YYYY= -594.2237 ZZZZ= -232.5905 XXXY= -7.5015 XXXZ= -29.3140 YYYX= -7.6087 YYYZ= 6.2532 ZZZX= -11.0934 ZZZY= -4.1223 XXYY= -234.2781 XXZZ= -177.9736 YYZZ= -139.5511 XXYZ= -5.1254 YYXZ= 1.2355 ZZXY= -0.9259 N-N= 5.095837536451D+02 E-N=-2.186695752576D+03 KE= 4.949950856889D+02 Exact polarizability: 95.003 -5.268 85.233 1.583 0.265 73.823 Approx polarizability: 92.042 -6.830 89.342 1.279 -1.721 84.135 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.09296 0.03317 0.03101 2 C(13) 0.00671 7.54888 2.69363 2.51804 3 H(1) 0.00079 3.52185 1.25668 1.17476 4 H(1) 0.00089 3.97163 1.41718 1.32479 5 C(13) 0.00554 6.23031 2.22313 2.07821 6 H(1) 0.00040 1.76820 0.63094 0.58981 7 C(13) -0.01574 -17.69045 -6.31239 -5.90090 8 H(1) 0.00433 19.35411 6.90603 6.45584 9 C(13) 0.04092 45.99837 16.41336 15.34340 10 H(1) -0.01266 -56.60675 -20.19870 -18.88198 11 C(13) -0.02622 -29.47501 -10.51742 -9.83180 12 H(1) 0.00902 40.30409 14.38150 13.44400 13 H(1) 0.03106 138.81567 49.53288 46.30392 14 H(1) 0.00573 25.62208 9.14259 8.54661 15 O(17) 0.00036 -0.22104 -0.07887 -0.07373 16 O(17) 0.00000 -0.00107 -0.00038 -0.00036 17 H(1) -0.00001 -0.04666 -0.01665 -0.01556 18 O(17) 0.13302 -80.63365 -28.77209 -26.89649 19 O(17) -0.00015 0.08940 0.03190 0.02982 20 H(1) -0.00040 -1.80197 -0.64299 -0.60107 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001749 -0.001355 0.003103 2 Atom 0.005027 -0.004478 -0.000549 3 Atom 0.000806 0.005896 -0.006702 4 Atom 0.001667 0.000069 -0.001736 5 Atom 0.017595 -0.008934 -0.008662 6 Atom 0.003321 -0.002301 -0.001020 7 Atom 0.002796 -0.007107 0.004310 8 Atom -0.007727 -0.004802 0.012528 9 Atom -0.532909 0.715761 -0.182852 10 Atom -0.057462 0.012250 0.045212 11 Atom 0.004851 0.009012 -0.013863 12 Atom 0.008684 -0.007010 -0.001674 13 Atom 0.005636 0.003952 -0.009587 14 Atom 0.015309 -0.009200 -0.006110 15 Atom 0.012278 -0.003720 -0.008558 16 Atom 0.004426 -0.002372 -0.002054 17 Atom 0.002553 -0.001237 -0.001316 18 Atom -0.063237 0.100482 -0.037245 19 Atom -0.018782 0.043676 -0.024894 20 Atom 0.005335 -0.002330 -0.003004 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003252 0.004308 0.004814 2 Atom 0.004932 0.010529 0.002670 3 Atom 0.010090 0.004145 0.002047 4 Atom 0.003094 0.001854 0.001153 5 Atom 0.002857 0.008302 0.001315 6 Atom -0.000246 0.004181 -0.000409 7 Atom -0.002547 0.012153 -0.003254 8 Atom -0.003711 0.009118 -0.007360 9 Atom -0.165359 -0.089998 0.681534 10 Atom 0.013185 -0.042485 -0.023886 11 Atom 0.008381 -0.001251 0.010619 12 Atom 0.004618 -0.011070 -0.004294 13 Atom 0.010988 0.001459 0.003643 14 Atom -0.002323 0.006256 0.000018 15 Atom 0.007161 0.003028 0.003261 16 Atom -0.000976 -0.001235 0.000106 17 Atom -0.000307 -0.000436 0.000023 18 Atom 0.008166 -0.011765 0.089825 19 Atom -0.077008 0.038135 -0.073153 20 Atom -0.003324 -0.001670 -0.002707 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0048 -2.575 -0.919 -0.859 -0.6500 0.7528 -0.1038 1 H(1) Bbb -0.0041 -2.174 -0.776 -0.725 -0.6113 -0.4369 0.6599 Bcc 0.0089 4.750 1.695 1.584 0.4514 0.4924 0.7442 Baa -0.0089 -1.196 -0.427 -0.399 -0.6397 0.2804 0.7156 2 C(13) Bbb -0.0058 -0.780 -0.278 -0.260 -0.0365 0.9189 -0.3928 Bcc 0.0147 1.977 0.705 0.659 0.7678 0.2774 0.5776 Baa -0.0093 -4.949 -1.766 -1.651 -0.6065 0.3042 0.7346 3 H(1) Bbb -0.0053 -2.829 -1.010 -0.944 0.5014 -0.5707 0.6503 Bcc 0.0146 7.778 2.776 2.595 0.6171 0.7627 0.1936 Baa -0.0026 -1.396 -0.498 -0.466 -0.5601 0.3166 0.7656 4 H(1) Bbb -0.0022 -1.159 -0.413 -0.386 -0.3386 0.7559 -0.5603 Bcc 0.0048 2.554 0.911 0.852 0.7561 0.5730 0.3162 Baa -0.0112 -1.500 -0.535 -0.500 -0.2478 -0.2352 0.9398 5 C(13) Bbb -0.0092 -1.228 -0.438 -0.410 -0.1648 0.9662 0.1984 Bcc 0.0203 2.728 0.973 0.910 0.9547 0.1057 0.2782 Baa -0.0036 -1.920 -0.685 -0.641 -0.5050 0.1710 0.8460 6 H(1) Bbb -0.0023 -1.219 -0.435 -0.407 0.1325 0.9839 -0.1198 Bcc 0.0059 3.139 1.120 1.047 0.8529 -0.0516 0.5196 Baa -0.0088 -1.176 -0.420 -0.392 -0.6378 0.3582 0.6819 7 C(13) Bbb -0.0077 -1.031 -0.368 -0.344 0.3752 0.9176 -0.1312 Bcc 0.0164 2.207 0.788 0.736 0.6727 -0.1721 0.7196 Baa -0.0114 -6.078 -2.169 -2.027 0.9349 0.1957 -0.2961 8 H(1) Bbb -0.0075 -3.991 -1.424 -1.331 -0.0750 0.9243 0.3742 Bcc 0.0189 10.069 3.593 3.359 0.3470 -0.3276 0.8788 Baa -0.5547 -74.435 -26.560 -24.829 0.9791 0.0187 0.2027 9 C(13) Bbb -0.5497 -73.766 -26.322 -24.606 -0.1685 -0.4844 0.8585 Bcc 1.1044 148.202 52.882 49.435 -0.1142 0.8747 0.4711 Baa -0.0730 -38.946 -13.897 -12.991 0.9431 -0.0539 0.3281 10 H(1) Bbb 0.0004 0.227 0.081 0.076 -0.0879 0.9112 0.4026 Bcc 0.0726 38.720 13.816 12.915 -0.3206 -0.4085 0.8546 Baa -0.0188 -2.529 -0.902 -0.844 0.1884 -0.3988 0.8975 11 C(13) Bbb 0.0013 0.168 0.060 0.056 0.8370 -0.4127 -0.3592 Bcc 0.0176 2.360 0.842 0.787 0.5137 0.8189 0.2560 Baa -0.0098 -5.211 -1.859 -1.738 0.2534 0.6670 0.7006 12 H(1) Bbb -0.0075 -4.026 -1.436 -1.343 -0.5264 0.7027 -0.4786 Bcc 0.0173 9.236 3.296 3.081 0.8116 0.2475 -0.5292 Baa -0.0107 -5.706 -2.036 -1.903 0.1463 -0.3408 0.9287 13 H(1) Bbb -0.0056 -2.992 -1.068 -0.998 0.6786 -0.6485 -0.3449 Bcc 0.0163 8.698 3.104 2.901 0.7198 0.6806 0.1364 Baa -0.0096 -5.124 -1.828 -1.709 0.1617 0.9419 -0.2944 14 H(1) Bbb -0.0076 -4.049 -1.445 -1.351 -0.2184 0.3251 0.9201 Bcc 0.0172 9.173 3.273 3.060 0.9624 -0.0845 0.2583 Baa -0.0102 0.739 0.264 0.247 0.0340 -0.4780 0.8777 15 O(17) Bbb -0.0055 0.395 0.141 0.132 -0.3993 0.7986 0.4504 Bcc 0.0157 -1.134 -0.405 -0.378 0.9162 0.3657 0.1637 Baa -0.0025 0.183 0.065 0.061 0.1785 0.9508 0.2532 16 O(17) Bbb -0.0023 0.164 0.058 0.055 0.1350 -0.2786 0.9509 Bcc 0.0048 -0.346 -0.124 -0.116 0.9746 -0.1355 -0.1781 Baa -0.0014 -0.729 -0.260 -0.243 0.1180 0.1040 0.9875 17 H(1) Bbb -0.0013 -0.672 -0.240 -0.224 0.0669 0.9914 -0.1124 Bcc 0.0026 1.401 0.500 0.467 0.9908 -0.0793 -0.1101 Baa -0.0893 6.460 2.305 2.155 0.4781 -0.3925 0.7857 18 O(17) Bbb -0.0555 4.019 1.434 1.341 0.8782 0.2032 -0.4329 Bcc 0.1448 -10.479 -3.739 -3.496 0.0102 0.8970 0.4419 Baa -0.0771 5.578 1.990 1.861 0.5105 0.6597 0.5516 19 O(17) Bbb -0.0600 4.345 1.550 1.449 0.7125 0.0347 -0.7009 Bcc 0.1371 -9.923 -3.541 -3.310 -0.4814 0.7508 -0.4523 Baa -0.0064 -3.433 -1.225 -1.145 0.2876 0.6787 0.6757 20 H(1) Bbb -0.0002 -0.099 -0.035 -0.033 -0.1736 -0.6569 0.7337 Bcc 0.0066 3.532 1.260 1.178 0.9419 -0.3283 -0.0710 --------------------------------------------------------------------------------- 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 --- -5.8884 -0.0008 0.0009 0.0012 4.3464 11.7912 Low frequencies --- 52.2772 74.1684 100.5464 Diagonal vibrational polarizability: 12.5217814 39.9501999 46.9227312 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 -- 52.2371 74.1524 100.5314 Red. masses -- 2.3806 3.5160 1.1852 Frc consts -- 0.0038 0.0114 0.0071 IR Inten -- 2.2238 1.9244 1.0237 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.02 -0.09 -0.09 0.14 -0.21 0.03 0.02 0.01 2 6 -0.10 -0.02 -0.06 0.01 0.06 -0.14 0.03 0.01 0.01 3 1 -0.08 -0.06 -0.10 0.10 0.03 -0.23 0.04 0.03 0.02 4 1 -0.13 0.02 -0.02 0.01 0.04 -0.08 0.04 -0.01 0.01 5 6 -0.04 -0.01 -0.01 0.00 0.03 -0.02 0.01 0.01 0.00 6 1 -0.05 0.03 0.02 -0.04 0.07 0.03 0.00 -0.01 0.00 7 6 -0.01 -0.06 -0.04 -0.01 0.03 0.00 0.00 0.02 0.00 8 1 -0.02 -0.07 -0.05 0.06 -0.04 0.02 0.01 0.01 0.00 9 6 0.00 -0.08 -0.06 -0.10 0.08 0.11 -0.01 0.03 0.01 10 1 0.01 -0.28 -0.15 -0.20 0.23 0.15 -0.03 0.08 0.03 11 6 -0.06 0.20 0.13 -0.05 -0.12 0.12 0.02 -0.08 0.01 12 1 -0.01 0.59 0.14 0.04 -0.46 0.15 -0.12 0.41 -0.03 13 1 -0.25 0.11 0.46 0.04 -0.03 -0.16 0.20 -0.30 0.53 14 1 0.02 0.13 -0.05 -0.17 -0.03 0.37 0.01 -0.45 -0.40 15 8 0.01 -0.02 0.01 0.05 -0.08 0.00 0.01 0.00 0.01 16 8 0.08 0.02 0.08 0.15 -0.04 0.18 0.00 -0.01 0.01 17 1 0.06 0.07 0.14 0.12 0.02 0.30 0.00 -0.02 0.01 18 8 0.05 -0.04 -0.05 -0.02 0.07 -0.11 -0.02 0.03 -0.03 19 8 0.05 -0.02 -0.03 -0.05 -0.02 -0.14 -0.04 -0.01 -0.03 20 1 0.06 0.03 -0.01 -0.03 0.04 -0.09 -0.03 -0.01 -0.01 4 5 6 A A A Frequencies -- 143.7357 160.4479 203.6453 Red. masses -- 4.8792 4.0704 1.3064 Frc consts -- 0.0594 0.0617 0.0319 IR Inten -- 2.3447 3.8917 0.0994 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 -0.14 0.20 -0.38 0.00 -0.22 0.49 0.00 0.35 2 6 0.07 -0.06 0.08 -0.12 0.04 -0.06 0.00 0.02 0.03 3 1 -0.08 0.00 0.23 0.07 0.00 -0.22 -0.47 -0.09 0.31 4 1 0.10 -0.07 -0.05 -0.20 0.10 0.20 0.03 0.12 -0.49 5 6 0.02 -0.03 -0.10 0.04 0.05 0.01 -0.01 0.03 0.00 6 1 0.07 -0.10 -0.18 0.00 0.11 0.08 -0.01 0.03 0.01 7 6 0.01 -0.01 -0.07 0.09 -0.01 -0.08 0.00 0.01 -0.03 8 1 0.03 -0.01 -0.06 0.08 -0.07 -0.08 -0.01 -0.03 -0.04 9 6 -0.02 -0.02 -0.03 0.04 -0.02 -0.03 -0.01 -0.02 -0.03 10 1 -0.08 0.00 -0.04 -0.04 0.00 -0.05 -0.02 -0.06 -0.06 11 6 -0.02 -0.02 0.06 0.06 -0.04 0.12 0.00 -0.01 0.02 12 1 0.07 -0.06 0.09 0.20 -0.12 0.17 0.04 -0.02 0.03 13 1 -0.05 -0.01 0.03 0.02 -0.01 0.07 -0.03 0.00 0.01 14 1 -0.06 0.00 0.14 -0.02 0.00 0.26 -0.03 0.00 0.06 15 8 -0.06 0.02 -0.14 0.16 0.14 0.09 0.01 -0.01 0.01 16 8 0.24 0.20 -0.03 -0.15 -0.05 -0.07 -0.05 -0.05 0.05 17 1 0.15 0.43 -0.01 -0.07 -0.25 -0.24 -0.03 -0.09 -0.01 18 8 0.00 -0.02 -0.03 0.10 0.01 -0.11 0.06 0.03 -0.06 19 8 -0.25 -0.07 0.20 -0.18 -0.10 0.10 -0.01 0.02 0.00 20 1 -0.14 -0.31 0.32 -0.05 -0.19 0.29 0.03 0.04 0.07 7 8 9 A A A Frequencies -- 210.0799 228.1596 273.3180 Red. masses -- 3.3023 3.6292 2.6550 Frc consts -- 0.0859 0.1113 0.1169 IR Inten -- 1.6150 1.0979 1.6606 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.11 0.02 0.20 -0.01 0.12 -0.06 -0.25 0.06 2 6 0.12 -0.05 0.12 -0.06 0.00 -0.05 -0.16 -0.12 -0.01 3 1 0.33 0.15 0.09 -0.34 -0.15 0.07 -0.33 -0.20 0.07 4 1 0.17 -0.21 0.38 -0.09 0.13 -0.35 -0.24 0.04 -0.09 5 6 -0.02 -0.04 -0.03 0.05 0.00 -0.02 0.02 -0.07 -0.04 6 1 -0.13 -0.18 -0.01 0.00 0.03 0.04 0.00 -0.03 0.00 7 6 -0.07 0.04 -0.14 0.00 0.04 0.00 0.01 -0.04 -0.04 8 1 -0.10 0.09 -0.15 0.01 0.23 0.01 0.07 -0.07 -0.01 9 6 -0.12 -0.06 -0.14 0.02 -0.04 -0.06 -0.04 0.15 0.11 10 1 -0.21 -0.15 -0.22 0.02 -0.24 -0.15 -0.10 0.62 0.31 11 6 -0.11 -0.07 0.08 0.02 -0.04 0.04 -0.02 0.04 -0.02 12 1 0.08 -0.10 0.14 0.11 -0.06 0.06 -0.13 0.04 -0.05 13 1 -0.17 -0.06 0.08 -0.01 -0.03 0.03 0.10 0.01 0.01 14 1 -0.21 -0.06 0.21 -0.02 -0.03 0.10 -0.01 -0.03 -0.10 15 8 0.11 0.02 0.04 0.18 0.11 0.06 0.09 -0.02 0.00 16 8 0.01 -0.05 -0.01 0.06 0.06 -0.07 0.06 -0.04 -0.08 17 1 0.04 -0.14 0.09 0.11 -0.11 0.40 0.07 -0.08 0.06 18 8 -0.01 0.01 -0.02 -0.24 -0.06 0.16 0.00 -0.04 -0.02 19 8 0.05 0.20 0.04 -0.01 -0.06 -0.09 0.03 0.13 0.08 20 1 0.02 0.19 -0.01 -0.14 -0.05 -0.30 0.02 0.09 0.05 10 11 12 A A A Frequencies -- 303.0658 307.5809 361.4581 Red. masses -- 1.2144 2.7776 3.8582 Frc consts -- 0.0657 0.1548 0.2970 IR Inten -- 100.7678 5.1110 4.6770 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.07 0.01 -0.24 -0.28 0.04 0.03 0.21 -0.09 2 6 -0.04 -0.02 0.01 -0.12 -0.05 0.10 -0.01 -0.06 -0.10 3 1 -0.06 -0.03 0.02 -0.09 0.02 0.12 -0.04 -0.30 -0.22 4 1 -0.06 0.02 0.03 -0.21 0.03 0.32 0.00 -0.01 -0.32 5 6 0.01 0.00 -0.01 0.02 0.02 -0.05 -0.03 -0.12 0.19 6 1 0.02 0.00 -0.01 0.08 0.03 -0.11 -0.07 -0.10 0.23 7 6 0.00 0.02 -0.01 0.05 0.05 -0.03 -0.06 0.00 0.06 8 1 0.00 0.06 -0.01 0.00 0.12 -0.05 -0.20 -0.08 0.00 9 6 0.01 0.01 -0.02 0.12 0.06 -0.08 0.07 0.03 -0.05 10 1 0.01 -0.04 -0.05 0.12 -0.10 -0.16 0.15 -0.39 -0.22 11 6 0.02 -0.01 0.01 0.18 -0.02 0.08 0.11 -0.02 0.05 12 1 0.05 -0.02 0.02 0.35 -0.08 0.13 0.22 -0.08 0.09 13 1 0.03 -0.01 0.01 0.21 -0.03 0.08 0.15 -0.03 0.04 14 1 -0.01 -0.02 0.04 0.03 -0.06 0.20 0.00 -0.06 0.14 15 8 0.02 0.00 0.00 -0.09 -0.06 -0.12 -0.09 -0.11 0.16 16 8 0.04 -0.02 0.07 -0.03 -0.05 0.06 0.07 0.05 -0.17 17 1 0.01 0.14 -0.96 -0.04 -0.07 0.45 0.02 0.17 -0.09 18 8 -0.05 0.00 0.02 -0.05 0.04 0.01 0.00 0.09 -0.08 19 8 0.00 0.01 -0.03 -0.01 0.05 -0.03 -0.06 0.14 0.00 20 1 -0.01 0.07 -0.03 -0.04 0.04 -0.08 -0.05 -0.01 -0.02 13 14 15 A A A Frequencies -- 396.4881 479.9162 507.5463 Red. masses -- 2.5670 1.7242 1.5575 Frc consts -- 0.2378 0.2340 0.2364 IR Inten -- 6.6479 12.5731 124.0569 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.22 -0.03 -0.04 0.03 0.04 0.02 -0.01 -0.04 2 6 0.08 0.01 -0.07 -0.04 0.05 0.03 0.02 -0.05 -0.03 3 1 0.13 0.03 -0.10 -0.05 0.06 0.05 0.03 -0.07 -0.05 4 1 0.20 -0.15 -0.22 -0.05 0.08 0.04 0.02 -0.04 -0.05 5 6 -0.07 -0.04 0.00 -0.03 0.03 0.04 0.03 -0.02 -0.02 6 1 -0.09 -0.05 0.01 -0.09 -0.01 0.07 0.06 -0.05 -0.07 7 6 -0.03 -0.07 -0.11 -0.02 0.07 -0.03 0.04 -0.04 0.00 8 1 -0.11 -0.05 -0.15 -0.13 0.12 -0.07 0.10 -0.07 0.02 9 6 0.05 0.08 -0.08 -0.03 0.01 -0.10 0.01 -0.02 0.06 10 1 -0.04 0.64 0.16 -0.11 0.43 0.08 0.04 -0.19 -0.02 11 6 0.10 0.01 0.06 -0.02 0.00 0.01 0.00 0.00 -0.01 12 1 0.29 -0.01 0.12 0.10 0.02 0.05 -0.08 0.00 -0.03 13 1 0.12 -0.02 0.13 -0.07 -0.01 0.07 0.01 0.01 -0.04 14 1 -0.05 -0.05 0.17 -0.10 -0.01 0.08 0.06 0.02 -0.05 15 8 -0.06 0.05 0.05 -0.01 -0.07 0.03 0.00 0.05 -0.01 16 8 -0.07 0.07 0.08 0.05 -0.03 -0.05 -0.06 0.03 0.08 17 1 -0.07 0.07 0.00 0.02 0.03 -0.06 -0.04 -0.01 -0.01 18 8 -0.05 -0.16 0.00 0.06 0.05 0.05 -0.02 -0.01 -0.04 19 8 0.04 -0.01 0.02 0.05 -0.07 0.02 0.00 0.11 0.02 20 1 0.02 0.09 0.01 -0.06 -0.71 -0.35 -0.15 -0.78 -0.48 16 17 18 A A A Frequencies -- 551.0776 572.7071 677.1365 Red. masses -- 2.3510 3.5642 3.7962 Frc consts -- 0.4206 0.6888 1.0255 IR Inten -- 16.3088 1.4050 10.3283 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.03 -0.02 0.04 0.20 0.15 -0.13 0.09 -0.06 2 6 0.00 -0.05 -0.02 -0.03 0.26 0.09 0.02 0.08 0.04 3 1 0.00 -0.06 -0.03 -0.01 0.48 0.21 -0.06 -0.32 -0.14 4 1 0.01 -0.07 -0.04 0.06 0.10 0.16 -0.20 0.45 0.01 5 6 -0.03 -0.03 -0.03 -0.10 0.12 0.00 0.29 0.04 0.18 6 1 -0.07 -0.09 -0.03 -0.11 0.23 0.08 0.38 0.06 0.12 7 6 -0.04 0.05 -0.05 -0.03 -0.12 -0.02 0.17 0.02 -0.11 8 1 -0.06 0.07 -0.06 0.01 -0.26 -0.02 0.09 -0.01 -0.15 9 6 -0.07 0.26 0.02 0.02 0.05 0.09 -0.05 0.06 -0.07 10 1 -0.01 -0.66 -0.42 0.12 -0.38 -0.09 -0.23 -0.02 -0.18 11 6 -0.03 0.02 0.00 0.06 0.01 0.01 -0.14 -0.02 -0.01 12 1 -0.07 -0.14 -0.01 -0.02 -0.05 -0.01 -0.16 -0.02 -0.02 13 1 0.34 -0.02 -0.06 0.19 0.01 -0.04 -0.11 -0.02 -0.02 14 1 -0.20 -0.17 -0.02 0.04 -0.04 -0.03 -0.15 -0.04 -0.02 15 8 0.01 0.02 0.01 0.03 -0.06 -0.01 -0.10 -0.07 0.01 16 8 -0.02 0.01 0.01 0.09 -0.08 -0.09 -0.02 0.03 0.01 17 1 -0.01 0.00 0.01 0.07 -0.02 -0.09 -0.04 0.07 0.07 18 8 0.07 -0.03 0.03 -0.07 -0.18 -0.08 -0.06 -0.13 -0.03 19 8 0.07 -0.10 0.04 -0.01 0.06 0.03 0.01 0.02 0.01 20 1 0.07 -0.12 0.02 -0.06 -0.17 -0.13 0.00 0.12 0.03 19 20 21 A A A Frequencies -- 837.6001 901.7937 936.9942 Red. masses -- 2.6712 1.7669 2.7887 Frc consts -- 1.1042 0.8466 1.4425 IR Inten -- 10.6521 4.7096 24.7020 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.17 -0.05 -0.11 0.62 0.03 -0.09 -0.29 -0.10 2 6 0.03 0.02 0.04 -0.05 0.01 0.10 0.08 0.01 -0.01 3 1 0.00 -0.29 -0.13 0.14 -0.28 -0.22 -0.14 -0.23 -0.01 4 1 -0.11 0.26 -0.05 0.05 -0.05 -0.25 -0.20 0.43 0.11 5 6 0.06 0.00 0.09 -0.07 -0.05 0.08 0.04 0.03 -0.03 6 1 0.24 -0.10 -0.14 -0.06 -0.29 -0.08 -0.10 -0.24 -0.06 7 6 -0.19 -0.08 0.17 0.03 0.04 -0.09 -0.18 0.18 0.00 8 1 -0.31 -0.24 0.11 -0.01 0.11 -0.10 -0.23 0.06 -0.04 9 6 -0.01 0.04 -0.08 0.00 -0.03 0.04 -0.03 -0.08 0.06 10 1 0.24 0.09 0.04 -0.18 -0.02 -0.02 -0.16 0.00 0.06 11 6 -0.03 0.01 -0.04 0.04 0.00 0.04 0.12 0.00 0.05 12 1 0.33 -0.01 0.08 -0.22 0.00 -0.05 -0.17 0.03 -0.05 13 1 0.02 -0.06 0.14 0.03 0.05 -0.11 0.04 0.07 -0.12 14 1 -0.34 -0.12 0.17 0.28 0.08 -0.13 0.44 0.14 -0.15 15 8 0.06 0.09 -0.15 0.00 0.07 -0.09 0.02 -0.03 0.02 16 8 0.02 -0.04 0.02 0.04 -0.06 0.00 -0.02 0.04 0.01 17 1 0.05 -0.13 0.00 0.04 -0.06 0.00 -0.02 0.01 0.00 18 8 0.01 -0.01 -0.04 0.00 0.01 0.02 -0.06 -0.05 -0.13 19 8 0.01 0.00 0.02 0.00 0.00 -0.01 0.08 -0.05 0.08 20 1 0.00 -0.04 -0.02 0.00 0.02 0.01 0.04 0.00 0.02 22 23 24 A A A Frequencies -- 975.8257 999.1509 1012.8018 Red. masses -- 2.3162 2.2133 5.3462 Frc consts -- 1.2995 1.3018 3.2310 IR Inten -- 10.2410 4.2938 10.3961 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.17 -0.06 -0.06 -0.01 -0.04 0.10 -0.54 -0.06 2 6 0.05 0.03 -0.01 0.02 0.02 0.02 0.07 -0.11 -0.11 3 1 -0.09 -0.10 0.01 -0.04 -0.11 -0.02 -0.07 0.01 0.07 4 1 -0.12 0.27 0.08 -0.08 0.19 0.01 0.02 -0.10 0.13 5 6 0.02 0.00 -0.01 -0.01 -0.01 -0.03 0.01 0.12 0.06 6 1 -0.01 -0.08 -0.03 -0.08 -0.17 -0.05 0.11 0.37 0.11 7 6 -0.07 -0.06 -0.03 -0.04 0.05 -0.01 -0.03 0.08 0.02 8 1 -0.21 0.00 -0.08 -0.01 0.03 0.00 -0.20 -0.02 -0.06 9 6 -0.02 -0.08 -0.02 -0.02 0.09 0.06 -0.01 0.02 -0.01 10 1 -0.17 0.07 0.00 0.07 -0.11 -0.01 -0.16 0.02 -0.07 11 6 0.03 0.10 0.07 0.04 -0.11 -0.06 0.02 -0.03 0.02 12 1 -0.31 -0.28 -0.04 0.29 0.33 0.03 -0.12 0.06 -0.02 13 1 0.62 0.07 -0.16 -0.64 -0.05 0.13 -0.12 0.03 -0.06 14 1 -0.04 -0.19 -0.18 0.23 0.28 0.15 0.21 0.10 -0.05 15 8 0.02 -0.03 0.00 0.03 -0.04 0.00 -0.21 0.29 0.06 16 8 -0.02 0.03 0.01 -0.02 0.04 0.00 0.17 -0.27 -0.03 17 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.12 0.09 18 8 0.12 -0.04 0.13 0.11 -0.10 0.09 0.05 -0.10 0.02 19 8 -0.10 0.06 -0.11 -0.09 0.06 -0.09 -0.04 0.03 -0.04 20 1 -0.02 -0.04 0.01 0.01 -0.06 0.05 0.00 -0.06 0.01 25 26 27 A A A Frequencies -- 1037.4784 1048.3411 1120.7286 Red. masses -- 1.9811 2.8943 2.7347 Frc consts -- 1.2564 1.8741 2.0237 IR Inten -- 9.3992 17.4181 4.5009 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.17 -0.02 0.15 0.07 0.11 -0.06 -0.22 -0.09 2 6 -0.01 0.01 0.04 -0.08 -0.12 -0.03 0.09 -0.11 0.01 3 1 0.02 -0.16 -0.08 0.14 0.20 0.02 -0.03 -0.42 -0.09 4 1 -0.03 0.07 -0.09 0.22 -0.59 -0.06 -0.04 0.09 -0.01 5 6 -0.03 -0.02 -0.08 -0.01 0.10 0.13 -0.11 0.21 0.12 6 1 -0.14 -0.27 -0.13 0.07 0.41 0.24 -0.30 0.15 0.26 7 6 0.04 0.18 0.05 -0.02 0.18 0.10 0.05 -0.03 -0.12 8 1 0.44 0.11 0.20 -0.15 0.05 0.03 0.17 -0.17 -0.07 9 6 0.03 -0.07 0.01 0.03 -0.01 -0.04 -0.08 -0.06 0.10 10 1 0.29 0.01 0.15 -0.06 0.07 -0.04 0.03 -0.11 0.12 11 6 -0.06 0.07 -0.04 -0.02 0.00 0.04 0.05 0.06 -0.09 12 1 0.20 -0.13 0.04 -0.20 -0.06 -0.02 0.45 0.00 0.04 13 1 0.25 -0.04 0.10 0.06 0.03 -0.07 0.12 -0.06 0.17 14 1 -0.43 -0.19 0.08 0.04 -0.02 -0.07 -0.22 -0.04 0.11 15 8 -0.04 0.02 0.06 0.09 -0.07 -0.10 0.03 -0.03 -0.06 16 8 0.02 -0.03 -0.01 -0.04 0.07 0.01 0.00 0.02 -0.01 17 1 -0.02 0.06 0.02 0.03 -0.10 -0.04 0.02 -0.03 -0.03 18 8 0.02 -0.10 -0.04 0.04 -0.14 -0.04 -0.03 0.03 0.03 19 8 -0.02 0.02 -0.02 -0.03 0.03 -0.03 0.00 -0.01 0.01 20 1 0.04 -0.03 0.07 0.02 -0.06 0.03 -0.04 0.03 -0.06 28 29 30 A A A Frequencies -- 1134.0649 1184.4762 1206.0719 Red. masses -- 2.3102 2.2137 1.9600 Frc consts -- 1.7506 1.8299 1.6797 IR Inten -- 2.0634 4.4006 13.9927 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.22 -0.09 0.17 -0.17 0.07 0.03 -0.28 -0.05 2 6 0.07 -0.01 -0.01 -0.05 0.07 -0.09 0.04 0.06 -0.07 3 1 -0.11 -0.18 0.01 -0.09 0.45 0.18 -0.21 0.13 0.15 4 1 -0.10 0.24 0.07 0.01 -0.11 0.20 -0.08 0.16 0.23 5 6 -0.11 0.03 0.04 0.07 -0.14 0.13 -0.11 -0.11 0.11 6 1 -0.24 -0.14 0.05 -0.04 -0.26 0.16 -0.23 -0.28 0.12 7 6 0.03 0.00 -0.04 -0.03 0.06 -0.12 0.09 0.02 0.09 8 1 -0.18 0.03 -0.13 -0.29 0.21 -0.22 0.50 -0.19 0.25 9 6 0.23 0.05 -0.01 0.01 -0.07 0.13 -0.05 0.02 -0.09 10 1 0.55 0.04 0.10 0.27 -0.11 0.21 -0.33 0.07 -0.18 11 6 -0.16 -0.07 0.08 -0.02 0.03 -0.06 0.03 0.00 0.01 12 1 -0.47 -0.05 -0.02 0.22 -0.03 0.03 -0.02 0.02 -0.01 13 1 -0.16 0.01 -0.09 0.07 -0.06 0.14 0.01 0.03 -0.06 14 1 -0.04 -0.04 -0.02 -0.20 -0.04 0.09 0.08 0.01 -0.05 15 8 0.02 0.00 -0.03 -0.01 0.04 -0.06 0.02 0.03 -0.07 16 8 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.01 17 1 0.01 -0.03 -0.02 0.02 -0.06 0.01 0.04 -0.10 -0.02 18 8 -0.01 0.01 0.00 0.01 0.01 0.01 -0.01 -0.02 -0.01 19 8 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 20 1 -0.01 0.02 -0.02 0.00 0.02 0.01 0.00 0.01 0.00 31 32 33 A A A Frequencies -- 1296.7712 1331.6353 1370.2879 Red. masses -- 1.4254 1.1794 1.4338 Frc consts -- 1.4123 1.2322 1.5862 IR Inten -- 2.8512 3.4421 7.3320 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.03 0.05 -0.05 0.09 -0.03 0.14 -0.06 0.08 2 6 -0.04 -0.01 -0.01 0.04 -0.01 0.02 -0.04 -0.01 -0.03 3 1 0.06 0.10 -0.01 -0.02 -0.05 0.04 0.06 0.04 -0.07 4 1 0.03 -0.11 -0.02 -0.07 0.16 0.02 0.04 -0.15 0.03 5 6 0.08 0.04 0.02 -0.01 -0.07 0.00 0.06 0.13 0.03 6 1 -0.07 -0.16 0.05 -0.03 0.48 0.35 -0.30 -0.59 -0.04 7 6 -0.09 0.02 -0.08 -0.04 -0.04 -0.02 -0.02 -0.10 0.04 8 1 0.49 -0.50 0.14 0.26 0.62 0.14 0.11 0.61 0.13 9 6 -0.05 0.01 -0.06 -0.05 0.01 -0.02 0.00 0.02 -0.02 10 1 0.52 0.00 0.16 0.28 0.00 0.10 -0.05 0.02 -0.04 11 6 0.01 -0.02 0.06 0.01 -0.01 0.02 0.02 0.00 0.01 12 1 -0.08 0.05 0.02 0.00 0.03 0.02 -0.06 -0.01 -0.02 13 1 0.04 0.05 -0.15 0.04 0.02 -0.07 -0.07 0.02 -0.01 14 1 0.19 0.03 -0.09 0.10 0.02 -0.05 -0.02 -0.03 0.00 15 8 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 1 -0.02 0.04 0.01 0.01 -0.02 0.00 -0.08 0.17 0.03 18 8 0.00 0.02 0.04 0.01 -0.01 -0.02 0.00 -0.01 -0.03 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 1 -0.02 0.02 -0.03 0.03 -0.05 0.03 0.06 -0.04 0.08 34 35 36 A A A Frequencies -- 1382.6388 1402.9133 1409.1319 Red. masses -- 1.2246 1.1664 1.2248 Frc consts -- 1.3794 1.3526 1.4329 IR Inten -- 3.5053 32.7898 23.5882 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.14 0.02 0.00 -0.05 0.02 0.01 -0.07 0.02 2 6 -0.01 -0.02 0.03 -0.01 0.01 0.01 -0.01 0.01 0.01 3 1 0.09 0.06 0.00 0.05 -0.02 -0.05 0.05 -0.05 -0.07 4 1 -0.06 0.10 -0.07 0.03 -0.04 -0.06 0.04 -0.05 -0.06 5 6 0.08 -0.03 -0.06 0.03 0.01 -0.02 0.03 0.01 -0.03 6 1 -0.56 0.07 0.59 -0.11 -0.03 0.08 -0.25 -0.08 0.17 7 6 -0.02 0.01 0.02 -0.03 -0.01 -0.01 0.01 -0.01 0.03 8 1 -0.04 -0.25 -0.01 0.10 0.05 0.05 -0.10 0.00 -0.01 9 6 0.06 0.00 0.01 0.02 0.00 0.01 0.02 0.00 0.00 10 1 -0.23 0.01 -0.10 -0.06 0.00 -0.03 -0.08 0.02 -0.04 11 6 0.01 0.01 -0.02 0.04 0.02 0.00 -0.11 -0.05 0.00 12 1 -0.10 -0.07 -0.04 -0.16 -0.13 -0.06 0.32 0.31 0.12 13 1 -0.14 0.00 0.08 -0.24 0.02 0.08 0.55 -0.08 -0.14 14 1 -0.13 -0.07 0.05 -0.14 -0.14 0.02 0.28 0.35 0.03 15 8 0.00 0.02 -0.03 -0.06 0.01 0.01 -0.02 0.01 0.00 16 8 -0.01 -0.02 0.00 0.03 0.04 0.00 0.01 0.01 0.00 17 1 -0.12 0.24 0.03 0.35 -0.73 -0.12 0.13 -0.26 -0.04 18 8 -0.01 0.01 0.01 0.02 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.01 20 1 0.04 -0.04 0.05 -0.19 0.16 -0.24 -0.06 0.05 -0.08 37 38 39 A A A Frequencies -- 1420.1204 1432.1237 1453.1746 Red. masses -- 1.2795 1.1333 1.6981 Frc consts -- 1.5204 1.3695 2.1127 IR Inten -- 15.7439 68.5489 4.6701 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.57 -0.06 0.01 -0.11 0.02 -0.08 0.05 -0.05 2 6 0.03 -0.13 -0.05 -0.01 0.03 0.01 0.00 -0.01 0.01 3 1 -0.04 0.42 0.33 0.00 -0.10 -0.07 0.00 0.08 0.06 4 1 -0.30 0.36 0.16 0.06 -0.08 0.00 -0.02 0.04 -0.08 5 6 0.00 0.04 0.01 0.00 -0.02 0.01 0.01 0.00 -0.04 6 1 0.04 -0.08 -0.11 0.04 0.05 0.00 -0.26 -0.15 0.12 7 6 -0.01 0.00 0.00 -0.02 0.01 0.00 0.15 0.01 0.08 8 1 0.04 0.02 0.02 0.09 0.08 0.04 -0.51 -0.03 -0.20 9 6 0.02 0.00 0.01 0.02 0.00 0.01 -0.16 0.01 -0.04 10 1 -0.08 0.00 -0.03 -0.06 0.00 -0.02 0.45 -0.02 0.18 11 6 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.05 0.01 0.04 12 1 0.04 0.04 0.01 -0.01 0.00 0.00 0.08 0.05 0.04 13 1 0.08 -0.02 0.00 0.02 -0.01 0.03 -0.14 0.13 -0.24 14 1 0.03 0.06 0.02 -0.01 0.02 0.02 0.01 -0.22 -0.20 15 8 -0.01 0.00 0.01 0.03 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 17 1 0.02 -0.04 -0.01 -0.17 0.37 0.04 0.00 0.00 -0.01 18 8 0.01 0.00 0.00 0.05 -0.01 -0.01 0.01 -0.02 -0.01 19 8 -0.01 -0.01 0.01 -0.02 -0.02 0.04 -0.01 0.00 0.01 20 1 -0.14 0.12 -0.17 -0.47 0.41 -0.60 -0.14 0.14 -0.17 40 41 42 A A A Frequencies -- 1480.1120 1487.2483 1492.1687 Red. masses -- 1.0815 1.0791 1.0673 Frc consts -- 1.3960 1.4063 1.4001 IR Inten -- 6.9871 3.8619 10.0079 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.01 -0.21 -0.03 -0.13 0.55 0.05 0.35 2 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.00 -0.02 3 1 0.01 0.00 -0.01 -0.07 0.09 0.12 0.28 -0.18 -0.33 4 1 -0.01 0.01 0.01 0.07 -0.05 -0.17 -0.21 0.19 0.38 5 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.01 -0.02 6 1 0.01 0.01 -0.01 -0.04 -0.06 0.01 -0.01 0.06 0.00 7 6 0.01 0.00 0.00 0.03 0.00 0.02 0.03 0.01 0.01 8 1 -0.01 0.00 -0.01 -0.06 0.00 -0.02 -0.07 -0.04 -0.04 9 6 -0.02 -0.02 0.00 -0.05 0.01 -0.03 -0.03 0.00 -0.02 10 1 0.03 0.00 0.03 0.17 -0.01 0.04 0.11 0.00 0.03 11 6 0.06 -0.04 -0.01 0.01 0.01 -0.03 0.01 0.00 -0.01 12 1 -0.40 0.56 -0.16 -0.31 -0.31 -0.12 -0.10 -0.13 -0.04 13 1 0.18 0.03 -0.21 0.15 -0.22 0.53 0.04 -0.07 0.19 14 1 -0.35 0.05 0.54 0.18 0.40 0.26 0.07 0.13 0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.01 43 44 45 A A A Frequencies -- 1503.9937 2996.8977 3000.7978 Red. masses -- 1.0547 1.0515 1.0810 Frc consts -- 1.4057 5.5642 5.7354 IR Inten -- 4.7872 14.8856 31.9051 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.36 0.05 0.00 0.00 -0.01 0.02 0.00 -0.03 2 6 -0.02 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.52 0.38 -0.13 0.00 0.00 0.00 0.01 -0.01 0.01 4 1 -0.14 0.35 -0.52 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.03 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.07 0.00 -0.06 -0.01 0.00 -0.01 -0.04 0.03 -0.04 7 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.03 0.01 -0.07 8 1 0.04 0.04 0.01 -0.08 -0.01 0.20 -0.37 -0.05 0.89 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 -0.02 11 6 0.00 0.00 0.00 -0.03 -0.05 -0.01 0.01 0.01 0.00 12 1 0.02 0.01 0.01 0.08 -0.02 -0.30 -0.02 0.00 0.05 13 1 0.00 0.01 -0.02 0.12 0.82 0.31 -0.03 -0.19 -0.07 14 1 -0.01 -0.02 -0.01 0.14 -0.17 0.13 -0.03 0.04 -0.03 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3062.5686 3067.8533 3079.8718 Red. masses -- 1.0352 1.0824 1.0855 Frc consts -- 5.7205 6.0023 6.0669 IR Inten -- 12.5821 18.9574 13.2845 Atom AN X Y Z X Y Z X Y Z 1 1 -0.32 0.01 0.50 -0.01 0.00 0.01 0.01 0.00 -0.02 2 6 0.01 -0.05 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 -0.31 0.25 -0.43 -0.01 0.01 -0.01 -0.07 0.05 -0.10 4 1 0.47 0.27 0.08 0.01 0.01 0.00 -0.04 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 -0.06 6 1 -0.03 0.02 -0.03 -0.01 0.01 -0.01 0.62 -0.38 0.66 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.03 0.00 0.00 0.01 -0.03 -0.01 0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.04 -0.05 -0.06 0.00 0.00 0.00 12 1 0.01 0.00 -0.02 -0.24 -0.01 0.78 0.00 0.00 0.01 13 1 0.00 -0.01 0.00 0.06 0.35 0.12 0.00 0.00 0.00 14 1 0.01 -0.01 0.01 -0.25 0.25 -0.24 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3120.8668 3140.4927 3146.6161 Red. masses -- 1.1002 1.1016 1.1034 Frc consts -- 6.3136 6.4014 6.4369 IR Inten -- 19.4613 12.8160 22.2174 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.42 0.03 0.63 0.13 -0.01 -0.22 2 6 0.00 0.00 0.00 0.02 0.03 -0.09 -0.09 -0.02 -0.02 3 1 0.00 0.00 0.00 0.34 -0.27 0.45 0.25 -0.22 0.37 4 1 0.00 0.00 0.00 -0.13 -0.07 -0.04 0.69 0.42 0.12 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 6 1 0.00 0.00 0.00 0.06 -0.04 0.06 0.06 -0.04 0.07 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.04 0.09 0.01 0.01 -0.02 0.00 0.00 -0.01 11 6 0.03 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 -0.01 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.51 0.53 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3196.8045 3758.1854 3833.6374 Red. masses -- 1.0878 1.0673 1.0684 Frc consts -- 6.5497 8.8819 9.2511 IR Inten -- 7.4291 73.8702 46.0196 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 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 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.32 -0.42 0.84 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.05 -0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.92 0.38 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.05 0.01 -0.03 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.85 -0.14 0.50 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 976.823101367.037231865.77990 X 0.99981 -0.00432 0.01920 Y 0.00362 0.99934 0.03615 Z -0.01935 -0.03607 0.99916 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08867 0.06336 0.04642 Rotational constants (GHZ): 1.84756 1.32018 0.96729 Zero-point vibrational energy 429851.3 (Joules/Mol) 102.73692 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.16 106.69 144.64 206.80 230.85 (Kelvin) 293.00 302.26 328.27 393.24 436.04 442.54 520.06 570.46 690.49 730.25 792.88 824.00 974.25 1205.12 1297.48 1348.12 1403.99 1437.55 1457.19 1492.70 1508.33 1612.48 1631.66 1704.19 1735.27 1865.76 1915.92 1971.54 1989.31 2018.48 2027.42 2043.23 2060.50 2090.79 2129.55 2139.82 2146.90 2163.91 4311.86 4317.47 4406.35 4413.95 4431.24 4490.23 4518.46 4527.27 4599.48 5407.18 5515.74 Zero-point correction= 0.163722 (Hartree/Particle) Thermal correction to Energy= 0.175204 Thermal correction to Enthalpy= 0.176148 Thermal correction to Gibbs Free Energy= 0.126113 Sum of electronic and zero-point Energies= -497.671891 Sum of electronic and thermal Energies= -497.660409 Sum of electronic and thermal Enthalpies= -497.659465 Sum of electronic and thermal Free Energies= -497.709500 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.942 40.414 105.307 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.301 Vibrational 108.164 34.452 34.015 Vibration 1 0.596 1.977 4.731 Vibration 2 0.599 1.966 4.040 Vibration 3 0.604 1.949 3.444 Vibration 4 0.616 1.909 2.754 Vibration 5 0.622 1.891 2.545 Vibration 6 0.639 1.835 2.100 Vibration 7 0.642 1.825 2.043 Vibration 8 0.651 1.798 1.893 Vibration 9 0.676 1.723 1.575 Vibration 10 0.695 1.668 1.400 Vibration 11 0.697 1.659 1.375 Vibration 12 0.736 1.552 1.116 Vibration 13 0.763 1.478 0.976 Vibration 14 0.836 1.295 0.710 Vibration 15 0.863 1.233 0.640 Vibration 16 0.906 1.137 0.542 Vibration 17 0.929 1.090 0.499 Q Log10(Q) Ln(Q) Total Bot 0.982280D-58 -58.007765 -133.567815 Total V=0 0.198990D+18 17.298832 39.832033 Vib (Bot) 0.140883D-71 -71.851143 -165.443370 Vib (Bot) 1 0.395652D+01 0.597314 1.375366 Vib (Bot) 2 0.277973D+01 0.444002 1.022353 Vib (Bot) 3 0.204122D+01 0.309890 0.713547 Vib (Bot) 4 0.141321D+01 0.150206 0.345861 Vib (Bot) 5 0.125983D+01 0.100313 0.230980 Vib (Bot) 6 0.977755D+00 -0.009770 -0.022496 Vib (Bot) 7 0.945402D+00 -0.024383 -0.056145 Vib (Bot) 8 0.863941D+00 -0.063516 -0.146251 Vib (Bot) 9 0.705892D+00 -0.151262 -0.348293 Vib (Bot) 10 0.626423D+00 -0.203132 -0.467730 Vib (Bot) 11 0.615635D+00 -0.210677 -0.485101 Vib (Bot) 12 0.506594D+00 -0.295340 -0.680046 Vib (Bot) 13 0.450690D+00 -0.346122 -0.796975 Vib (Bot) 14 0.348516D+00 -0.457777 -1.054070 Vib (Bot) 15 0.321644D+00 -0.492625 -1.134311 Vib (Bot) 16 0.284479D+00 -0.545949 -1.257095 Vib (Bot) 17 0.268014D+00 -0.571842 -1.316715 Vib (V=0) 0.285400D+04 3.455455 7.956478 Vib (V=0) 1 0.448799D+01 0.652052 1.501406 Vib (V=0) 2 0.332434D+01 0.521705 1.201271 Vib (V=0) 3 0.260157D+01 0.415235 0.956113 Vib (V=0) 4 0.199905D+01 0.300824 0.692673 Vib (V=0) 5 0.185543D+01 0.268444 0.618115 Vib (V=0) 6 0.159818D+01 0.203626 0.468867 Vib (V=0) 7 0.156948D+01 0.195755 0.450744 Vib (V=0) 8 0.149820D+01 0.175568 0.404261 Vib (V=0) 9 0.136503D+01 0.135143 0.311179 Vib (V=0) 10 0.130150D+01 0.114445 0.263519 Vib (V=0) 11 0.129310D+01 0.111632 0.257042 Vib (V=0) 12 0.121178D+01 0.083425 0.192094 Vib (V=0) 13 0.117314D+01 0.069351 0.159687 Vib (V=0) 14 0.110948D+01 0.045119 0.103890 Vib (V=0) 15 0.109452D+01 0.039224 0.090316 Vib (V=0) 16 0.107526D+01 0.031515 0.072566 Vib (V=0) 17 0.106730D+01 0.028287 0.065134 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.565034D+06 5.752075 13.244642 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003266 -0.000003319 -0.000001085 2 6 -0.000009672 0.000008685 0.000002592 3 1 -0.000000938 0.000000900 0.000002585 4 1 0.000004451 -0.000001666 0.000001940 5 6 0.000017315 -0.000031378 0.000034881 6 1 0.000001341 -0.000000444 -0.000013857 7 6 -0.000010049 0.000038870 -0.000003987 8 1 0.000002540 -0.000002640 -0.000002715 9 6 0.000000773 -0.000004382 -0.000000731 10 1 0.000001654 0.000002056 0.000002543 11 6 0.000002200 0.000003635 0.000000540 12 1 -0.000001417 0.000001138 -0.000001941 13 1 -0.000002148 -0.000001539 0.000000964 14 1 -0.000001961 0.000002043 0.000002143 15 8 -0.000008088 0.000012244 -0.000019040 16 8 -0.000011666 -0.000007303 -0.000006012 17 1 0.000006638 0.000001596 -0.000000452 18 8 0.000002881 -0.000023174 -0.000008312 19 8 -0.000004013 0.000009008 0.000016585 20 1 0.000006892 -0.000004333 -0.000006640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038870 RMS 0.000010491 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027174 RMS 0.000005595 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00062 0.00153 0.00191 0.00527 0.00700 Eigenvalues --- 0.00808 0.01266 0.01842 0.03430 0.04169 Eigenvalues --- 0.04363 0.04432 0.04554 0.05479 0.05611 Eigenvalues --- 0.05690 0.06228 0.06896 0.07537 0.10922 Eigenvalues --- 0.12002 0.12390 0.13067 0.13284 0.13878 Eigenvalues --- 0.14703 0.16097 0.17303 0.17647 0.18876 Eigenvalues --- 0.19082 0.20043 0.21753 0.25981 0.28243 Eigenvalues --- 0.28674 0.30991 0.31449 0.31942 0.32547 Eigenvalues --- 0.33152 0.33853 0.34136 0.34304 0.34397 Eigenvalues --- 0.34681 0.34972 0.35232 0.36165 0.36436 Eigenvalues --- 0.43580 0.49758 0.50923 0.52721 Angle between quadratic step and forces= 74.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023825 RMS(Int)= 0.00000004 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 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R2 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R3 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R4 2.86715 0.00000 0.00000 -0.00005 -0.00005 2.86710 R5 2.06181 -0.00001 0.00000 -0.00003 -0.00003 2.06178 R6 2.89977 0.00001 0.00000 0.00002 0.00002 2.89980 R7 2.69395 0.00003 0.00000 0.00012 0.00012 2.69407 R8 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 R9 2.80593 0.00000 0.00000 0.00002 0.00002 2.80595 R10 2.70639 -0.00002 0.00000 -0.00012 -0.00012 2.70627 R11 2.04486 0.00000 0.00000 -0.00001 -0.00001 2.04485 R12 2.79883 0.00000 0.00000 0.00000 0.00000 2.79883 R13 2.06427 0.00000 0.00000 -0.00001 -0.00001 2.06427 R14 2.07399 0.00000 0.00000 -0.00001 -0.00001 2.07398 R15 2.05905 0.00000 0.00000 -0.00001 -0.00001 2.05904 R16 2.69802 0.00000 0.00000 -0.00002 -0.00002 2.69800 R17 1.81844 -0.00001 0.00000 -0.00001 -0.00001 1.81843 R18 2.69353 0.00001 0.00000 0.00005 0.00005 2.69359 R19 1.82704 0.00000 0.00000 -0.00001 -0.00001 1.82703 A1 1.88692 0.00000 0.00000 -0.00005 -0.00005 1.88687 A2 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A3 1.91567 0.00001 0.00000 0.00005 0.00005 1.91572 A4 1.89953 0.00000 0.00000 -0.00002 -0.00002 1.89951 A5 1.93475 0.00000 0.00000 -0.00004 -0.00004 1.93471 A6 1.92914 0.00000 0.00000 0.00006 0.00006 1.92920 A7 1.91655 0.00000 0.00000 0.00008 0.00008 1.91663 A8 1.94816 0.00001 0.00000 0.00010 0.00010 1.94825 A9 1.84698 0.00000 0.00000 0.00004 0.00004 1.84702 A10 1.89883 0.00000 0.00000 0.00000 0.00000 1.89882 A11 1.88821 0.00000 0.00000 -0.00010 -0.00010 1.88811 A12 1.96375 -0.00001 0.00000 -0.00011 -0.00011 1.96363 A13 1.87020 0.00000 0.00000 0.00003 0.00003 1.87022 A14 1.98541 -0.00001 0.00000 -0.00004 -0.00004 1.98537 A15 1.96840 0.00001 0.00000 0.00001 0.00001 1.96841 A16 1.92892 0.00000 0.00000 -0.00006 -0.00006 1.92886 A17 1.88456 0.00000 0.00000 0.00005 0.00005 1.88461 A18 1.82485 0.00000 0.00000 0.00001 0.00001 1.82487 A19 2.05052 0.00000 0.00000 0.00001 0.00001 2.05054 A20 2.11289 0.00000 0.00000 -0.00004 -0.00004 2.11285 A21 2.09001 0.00000 0.00000 -0.00001 -0.00001 2.09000 A22 1.94550 0.00000 0.00000 0.00000 0.00000 1.94549 A23 1.93629 0.00000 0.00000 -0.00001 -0.00001 1.93628 A24 1.95057 0.00000 0.00000 0.00000 0.00000 1.95056 A25 1.85841 0.00000 0.00000 0.00001 0.00001 1.85841 A26 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A27 1.87173 0.00000 0.00000 0.00002 0.00002 1.87174 A28 1.90289 0.00002 0.00000 0.00003 0.00003 1.90292 A29 1.75925 0.00000 0.00000 0.00002 0.00002 1.75927 A30 1.91142 0.00000 0.00000 -0.00003 -0.00003 1.91139 A31 1.74716 -0.00002 0.00000 -0.00009 -0.00009 1.74707 D1 -1.17806 0.00000 0.00000 -0.00064 -0.00064 -1.17870 D2 0.92925 0.00000 0.00000 -0.00053 -0.00053 0.92872 D3 3.07103 0.00000 0.00000 -0.00058 -0.00058 3.07044 D4 3.02186 0.00000 0.00000 -0.00059 -0.00059 3.02127 D5 -1.15402 0.00000 0.00000 -0.00048 -0.00048 -1.15449 D6 0.98776 0.00000 0.00000 -0.00053 -0.00053 0.98723 D7 0.91405 0.00000 0.00000 -0.00057 -0.00057 0.91347 D8 3.02135 0.00000 0.00000 -0.00046 -0.00046 3.02089 D9 -1.12006 0.00000 0.00000 -0.00052 -0.00052 -1.12057 D10 -1.14037 0.00000 0.00000 -0.00002 -0.00002 -1.14038 D11 0.99690 0.00000 0.00000 -0.00010 -0.00010 0.99679 D12 3.07139 0.00000 0.00000 -0.00011 -0.00011 3.07129 D13 0.97726 0.00001 0.00000 0.00014 0.00014 0.97740 D14 3.11452 0.00000 0.00000 0.00006 0.00006 3.11458 D15 -1.09416 0.00000 0.00000 0.00005 0.00005 -1.09411 D16 3.06930 0.00000 0.00000 -0.00006 -0.00006 3.06924 D17 -1.07663 0.00000 0.00000 -0.00015 -0.00015 -1.07677 D18 0.99787 0.00000 0.00000 -0.00015 -0.00015 0.99772 D19 2.75038 0.00000 0.00000 -0.00030 -0.00030 2.75008 D20 0.69720 0.00000 0.00000 -0.00036 -0.00036 0.69684 D21 -1.40098 0.00000 0.00000 -0.00022 -0.00022 -1.40119 D22 0.62879 0.00000 0.00000 -0.00006 -0.00006 0.62873 D23 -2.77321 0.00000 0.00000 -0.00020 -0.00020 -2.77341 D24 2.73338 0.00000 0.00000 -0.00010 -0.00010 2.73328 D25 -0.66861 0.00000 0.00000 -0.00024 -0.00024 -0.66886 D26 -1.52601 0.00000 0.00000 -0.00006 -0.00006 -1.52607 D27 1.35518 0.00000 0.00000 -0.00020 -0.00020 1.35498 D28 1.01983 0.00001 0.00000 0.00028 0.00028 1.02011 D29 -1.04320 0.00000 0.00000 0.00021 0.00021 -1.04299 D30 -3.09761 0.00000 0.00000 0.00025 0.00025 -3.09737 D31 0.71859 0.00000 0.00000 0.00010 0.00010 0.71870 D32 -1.34930 0.00000 0.00000 0.00011 0.00011 -1.34919 D33 2.84587 0.00000 0.00000 0.00010 0.00010 2.84597 D34 -2.68921 0.00000 0.00000 -0.00004 -0.00004 -2.68925 D35 1.52608 0.00000 0.00000 -0.00003 -0.00003 1.52605 D36 -0.56194 0.00000 0.00000 -0.00004 -0.00004 -0.56198 D37 -1.97463 0.00000 0.00000 0.00032 0.00032 -1.97431 D38 -1.67887 0.00000 0.00000 -0.00021 -0.00021 -1.67908 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001003 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-1.313741D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5172 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0911 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5345 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4256 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0981 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4848 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4322 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0821 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4811 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0924 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0975 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0896 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4277 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9623 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4254 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9668 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.1128 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6839 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.7595 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.8352 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.8532 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5318 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.8104 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.6211 -DE/DX = 0.0 ! ! A9 A(2,5,15) 105.8241 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.7948 -DE/DX = 0.0 ! ! A11 A(6,5,15) 108.1864 -DE/DX = 0.0 ! ! A12 A(7,5,15) 112.5143 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.1545 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.7555 -DE/DX = 0.0 ! ! A15 A(5,7,18) 112.7808 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.519 -DE/DX = 0.0 ! ! A17 A(8,7,18) 107.9773 -DE/DX = 0.0 ! ! A18 A(9,7,18) 104.5564 -DE/DX = 0.0 ! ! A19 A(7,9,10) 117.4863 -DE/DX = 0.0 ! ! A20 A(7,9,11) 121.0596 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.7486 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.4688 -DE/DX = 0.0 ! ! A23 A(9,11,13) 110.9412 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.7592 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.4789 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.7145 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.2421 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.0277 -DE/DX = 0.0 ! ! A29 A(15,16,17) 100.7974 -DE/DX = 0.0 ! ! A30 A(7,18,19) 109.5161 -DE/DX = 0.0 ! ! A31 A(18,19,20) 100.1049 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -67.4978 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 53.2421 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) 175.9568 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 173.1397 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -66.1204 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 56.5943 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 52.371 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 173.1108 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -64.1744 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -65.3382 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 57.1179 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 175.978 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 55.9929 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 178.449 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -62.6909 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) 175.8578 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) -61.6861 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 57.1739 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 157.5851 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 39.9466 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -80.2701 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 36.027 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -158.893 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 156.6113 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -38.3088 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) -87.4339 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) 77.6461 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) 58.4322 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) -59.7708 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) -177.4802 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 41.1723 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -77.3091 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) 163.0562 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -154.0805 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 87.4381 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) -32.1966 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) -113.1379 -DE/DX = 0.0 ! ! 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Job cpu time: 2 days 15 hours 14 minutes 19.3 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 24 16:42:52 2017.