Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8204119/Gau-29931.inp" -scrdir="/scratch/8204119/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 29936. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-15-p182.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 -0.18085 -2.71574 -0.001 6 -0.90544 -1.99828 -0.40033 1 -0.78655 -1.95799 -1.48969 1 -1.90836 -2.36998 -0.16751 6 -0.69984 -0.61859 0.21745 1 -0.78896 -0.65481 1.31031 6 0.65958 0.01728 -0.13809 1 0.74146 0.15994 -1.22453 6 1.80789 -0.78257 0.381 1 1.6637 -1.35831 1.29365 6 3.19645 -0.5448 -0.10687 1 3.21337 -0.29137 -1.17426 1 3.83458 -1.42186 0.05513 1 3.66734 0.2996 0.42461 8 -1.69153 0.31811 -0.25877 8 -2.9476 0.01323 0.41657 1 -3.51536 -0.18516 -0.3504 8 0.78657 1.33119 0.46759 8 0.16397 2.32571 -0.39731 1 -0.78345 2.15152 -0.21991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0951 estimate D2E/DX2 ! ! R2 R(2,3) 1.0966 estimate D2E/DX2 ! ! R3 R(2,4) 1.0946 estimate D2E/DX2 ! ! R4 R(2,5) 1.5256 estimate D2E/DX2 ! ! R5 R(5,6) 1.0971 estimate D2E/DX2 ! ! R6 R(5,7) 1.5423 estimate D2E/DX2 ! ! R7 R(5,15) 1.4449 estimate D2E/DX2 ! ! R8 R(7,8) 1.0988 estimate D2E/DX2 ! ! R9 R(7,9) 1.4926 estimate D2E/DX2 ! ! R10 R(7,18) 1.4524 estimate D2E/DX2 ! ! R11 R(9,10) 1.0887 estimate D2E/DX2 ! ! R12 R(9,11) 1.4909 estimate D2E/DX2 ! ! R13 R(11,12) 1.0972 estimate D2E/DX2 ! ! R14 R(11,13) 1.0967 estimate D2E/DX2 ! ! R15 R(11,14) 1.1033 estimate D2E/DX2 ! ! R16 R(15,16) 1.4583 estimate D2E/DX2 ! ! R17 R(16,17) 0.9747 estimate D2E/DX2 ! ! R18 R(18,19) 1.4577 estimate D2E/DX2 ! ! R19 R(19,20) 0.9795 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.3362 estimate D2E/DX2 ! ! A2 A(1,2,4) 107.8306 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.8337 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.851 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.7592 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1473 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.259 estimate D2E/DX2 ! ! A8 A(2,5,7) 113.4711 estimate D2E/DX2 ! ! A9 A(2,5,15) 111.1203 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.3511 estimate D2E/DX2 ! ! A11 A(6,5,15) 107.0958 estimate D2E/DX2 ! ! A12 A(7,5,15) 105.1709 estimate D2E/DX2 ! ! A13 A(5,7,8) 110.3116 estimate D2E/DX2 ! ! A14 A(5,7,9) 112.1481 estimate D2E/DX2 ! ! A15 A(5,7,18) 110.7269 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.8613 estimate D2E/DX2 ! ! A17 A(8,7,18) 106.7596 estimate D2E/DX2 ! ! A18 A(9,7,18) 105.8131 estimate D2E/DX2 ! ! A19 A(7,9,10) 118.2329 estimate D2E/DX2 ! ! A20 A(7,9,11) 121.15 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.818 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.688 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.4734 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.2199 estimate D2E/DX2 ! ! A25 A(12,11,13) 108.63 estimate D2E/DX2 ! ! A26 A(12,11,14) 106.5754 estimate D2E/DX2 ! ! A27 A(13,11,14) 107.0125 estimate D2E/DX2 ! ! A28 A(5,15,16) 107.6373 estimate D2E/DX2 ! ! A29 A(15,16,17) 100.3624 estimate D2E/DX2 ! ! A30 A(7,18,19) 109.4178 estimate D2E/DX2 ! ! A31 A(18,19,20) 100.6227 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -58.1152 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 64.3804 estimate D2E/DX2 ! ! D3 D(1,2,5,15) -177.3529 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -178.3942 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -55.8986 estimate D2E/DX2 ! ! D6 D(3,2,5,15) 62.368 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 61.1329 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -176.3715 estimate D2E/DX2 ! ! D9 D(4,2,5,15) -58.1048 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 61.4459 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -62.6536 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 179.4034 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -174.4637 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 61.4369 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -56.5061 estimate D2E/DX2 ! ! D16 D(15,5,7,8) -60.2056 estimate D2E/DX2 ! ! D17 D(15,5,7,9) 175.6949 estimate D2E/DX2 ! ! D18 D(15,5,7,18) 57.7519 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 75.2195 estimate D2E/DX2 ! ! D20 D(6,5,15,16) -46.4801 estimate D2E/DX2 ! ! D21 D(7,5,15,16) -161.6106 estimate D2E/DX2 ! ! D22 D(5,7,9,10) -30.047 estimate D2E/DX2 ! ! D23 D(5,7,9,11) 165.4095 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -153.8398 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 41.6168 estimate D2E/DX2 ! ! D26 D(18,7,9,10) 90.778 estimate D2E/DX2 ! ! D27 D(18,7,9,11) -73.7655 estimate D2E/DX2 ! ! D28 D(5,7,18,19) -85.0529 estimate D2E/DX2 ! ! D29 D(8,7,18,19) 35.0509 estimate D2E/DX2 ! ! D30 D(9,7,18,19) 153.2036 estimate D2E/DX2 ! ! D31 D(7,9,11,12) -36.2384 estimate D2E/DX2 ! ! D32 D(7,9,11,13) -157.9661 estimate D2E/DX2 ! ! D33 D(7,9,11,14) 82.6928 estimate D2E/DX2 ! ! D34 D(10,9,11,12) 159.3063 estimate D2E/DX2 ! ! D35 D(10,9,11,13) 37.5787 estimate D2E/DX2 ! ! D36 D(10,9,11,14) -81.7625 estimate D2E/DX2 ! ! D37 D(5,15,16,17) -120.2826 estimate D2E/DX2 ! ! D38 D(7,18,19,20) 75.5559 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 -0.180851 -2.715739 -0.000999 2 6 0 -0.905439 -1.998284 -0.400333 3 1 0 -0.786548 -1.957994 -1.489694 4 1 0 -1.908356 -2.369982 -0.167514 5 6 0 -0.699840 -0.618594 0.217449 6 1 0 -0.788960 -0.654807 1.310311 7 6 0 0.659584 0.017279 -0.138085 8 1 0 0.741462 0.159943 -1.224525 9 6 0 1.807888 -0.782566 0.381003 10 1 0 1.663704 -1.358305 1.293645 11 6 0 3.196449 -0.544798 -0.106865 12 1 0 3.213369 -0.291366 -1.174264 13 1 0 3.834583 -1.421863 0.055131 14 1 0 3.667338 0.299596 0.424609 15 8 0 -1.691528 0.318111 -0.258773 16 8 0 -2.947601 0.013227 0.416567 17 1 0 -3.515362 -0.185157 -0.350402 18 8 0 0.786566 1.331191 0.467587 19 8 0 0.163965 2.325713 -0.397306 20 1 0 -0.783449 2.151518 -0.219912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095097 0.000000 3 H 1.776868 1.096570 0.000000 4 H 1.769618 1.094626 1.782231 0.000000 5 C 2.171425 1.525605 2.171600 2.162422 0.000000 6 H 2.517294 2.178256 3.088419 2.525636 1.097088 7 C 2.862606 2.565261 2.796399 3.506308 1.542327 8 H 3.258408 2.837167 2.625031 3.813047 2.182375 9 C 2.799673 3.074183 3.407673 4.078140 2.518400 10 H 2.630801 3.143188 3.756373 3.989748 2.700317 11 C 4.016260 4.361677 4.446752 5.421624 3.910459 12 H 4.332997 4.525165 4.344707 5.618386 4.166191 13 H 4.219120 4.796615 4.901915 5.824933 4.607882 14 H 4.907336 5.183731 5.347744 6.210122 4.467464 15 O 3.398947 2.450237 2.741315 2.698367 1.444870 16 O 3.908519 2.980592 3.491374 2.664745 2.343347 17 H 4.200582 3.178305 3.447806 2.718341 2.904735 18 O 4.187256 3.834263 4.138161 4.622190 2.464474 19 O 5.068747 4.454277 4.521828 5.137788 3.129381 20 H 4.909301 4.155513 4.301214 4.659627 2.805672 6 7 8 9 10 6 H 0.000000 7 C 2.155883 0.000000 8 H 3.071059 1.098822 0.000000 9 C 2.761079 1.492584 2.145532 0.000000 10 H 2.551617 2.224936 3.081686 1.088660 0.000000 11 C 4.231309 2.598574 2.787971 1.490856 2.229917 12 H 4.724811 2.773220 2.513271 2.153023 3.103288 13 H 4.851907 3.491286 3.702300 2.149973 2.500134 14 H 4.642623 3.072932 3.361532 2.151867 2.741972 15 O 2.055048 2.373351 2.622429 3.723804 4.059305 16 O 2.429975 3.649581 4.040284 4.821745 4.890245 17 H 3.226733 4.185240 4.359327 5.406370 5.558947 18 O 2.671452 1.452352 2.058422 2.349162 2.947055 19 O 3.564761 2.375227 2.389216 3.601339 4.322097 20 H 3.196416 2.577599 2.702031 3.960426 4.538532 11 12 13 14 15 11 C 0.000000 12 H 1.097203 0.000000 13 H 1.096677 1.781949 0.000000 14 H 1.103269 1.764006 1.768589 0.000000 15 O 4.965884 5.026689 5.802064 5.402296 0.000000 16 O 6.191504 6.370327 6.941768 6.621140 1.458341 17 H 6.725850 6.779812 7.464288 7.240636 1.894214 18 O 3.107550 3.349289 4.127933 3.060210 2.773965 19 O 4.185708 4.092876 5.265212 4.129687 2.737245 20 H 4.808585 4.780484 5.845590 4.863592 2.046338 16 17 18 19 20 16 O 0.000000 17 H 0.974654 0.000000 18 O 3.960257 4.634113 0.000000 19 O 3.961291 4.454673 1.457651 0.000000 20 H 3.108207 3.597280 1.900142 0.979493 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 0.180851 -2.715739 0.000999 2 6 0 0.905439 -1.998284 0.400333 3 1 0 0.786548 -1.957994 1.489694 4 1 0 1.908356 -2.369982 0.167514 5 6 0 0.699840 -0.618594 -0.217449 6 1 0 0.788960 -0.654807 -1.310311 7 6 0 -0.659584 0.017279 0.138085 8 1 0 -0.741462 0.159943 1.224525 9 6 0 -1.807888 -0.782566 -0.381003 10 1 0 -1.663704 -1.358305 -1.293645 11 6 0 -3.196449 -0.544798 0.106865 12 1 0 -3.213369 -0.291366 1.174264 13 1 0 -3.834583 -1.421863 -0.055131 14 1 0 -3.667338 0.299596 -0.424609 15 8 0 1.691528 0.318111 0.258773 16 8 0 2.947601 0.013227 -0.416567 17 1 0 3.515362 -0.185157 0.350402 18 8 0 -0.786566 1.331191 -0.467587 19 8 0 -0.163965 2.325713 0.397306 20 1 0 0.783449 2.151518 0.219912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2072559 1.0958283 0.7855103 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 496.3969392244 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 = 496.3858480475 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.09D-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) = -497.833915519 A.U. after 17 cycles NFock= 17 Conv=0.81D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 ********************************************************************** 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 -- -19.33029 -19.32592 -19.30707 -19.29389 -10.35731 Alpha occ. eigenvalues -- -10.35420 -10.31573 -10.29172 -10.28996 -1.23564 Alpha occ. eigenvalues -- -1.20705 -1.03599 -1.00616 -0.89370 -0.85805 Alpha occ. eigenvalues -- -0.78813 -0.71606 -0.68097 -0.63592 -0.62084 Alpha occ. eigenvalues -- -0.58817 -0.57111 -0.54101 -0.53507 -0.52611 Alpha occ. eigenvalues -- -0.50286 -0.49593 -0.48487 -0.48003 -0.47350 Alpha occ. eigenvalues -- -0.44875 -0.44147 -0.41536 -0.38160 -0.36521 Alpha occ. eigenvalues -- -0.35619 -0.29683 Alpha virt. eigenvalues -- 0.02576 0.03100 0.03716 0.04274 0.05099 Alpha virt. eigenvalues -- 0.05365 0.05807 0.06061 0.06895 0.07248 Alpha virt. eigenvalues -- 0.07759 0.08276 0.09780 0.10644 0.11222 Alpha virt. eigenvalues -- 0.11360 0.11618 0.12028 0.12197 0.12471 Alpha virt. eigenvalues -- 0.13090 0.13679 0.14159 0.14469 0.15031 Alpha virt. eigenvalues -- 0.15312 0.16025 0.16107 0.16782 0.17493 Alpha virt. eigenvalues -- 0.18487 0.18778 0.19643 0.20043 0.20500 Alpha virt. eigenvalues -- 0.21031 0.21498 0.21858 0.22643 0.22838 Alpha virt. eigenvalues -- 0.22988 0.23198 0.23908 0.24635 0.25180 Alpha virt. eigenvalues -- 0.25792 0.26098 0.26731 0.27080 0.28056 Alpha virt. eigenvalues -- 0.28379 0.28722 0.29364 0.30175 0.30198 Alpha virt. eigenvalues -- 0.31292 0.32011 0.32152 0.32795 0.32985 Alpha virt. eigenvalues -- 0.33580 0.34127 0.34336 0.34961 0.35631 Alpha virt. eigenvalues -- 0.35983 0.36497 0.36951 0.37228 0.37616 Alpha virt. eigenvalues -- 0.37972 0.38394 0.39170 0.39379 0.39547 Alpha virt. eigenvalues -- 0.40276 0.40777 0.41394 0.41826 0.42569 Alpha virt. eigenvalues -- 0.42730 0.43566 0.43899 0.44089 0.44740 Alpha virt. eigenvalues -- 0.45085 0.45238 0.45453 0.46118 0.46952 Alpha virt. eigenvalues -- 0.47107 0.47801 0.48054 0.48776 0.48808 Alpha virt. eigenvalues -- 0.49254 0.50430 0.51116 0.51475 0.52148 Alpha virt. eigenvalues -- 0.52771 0.53245 0.53486 0.54580 0.54735 Alpha virt. eigenvalues -- 0.55908 0.56276 0.56934 0.57091 0.57382 Alpha virt. eigenvalues -- 0.58700 0.59505 0.59833 0.60731 0.60753 Alpha virt. eigenvalues -- 0.61479 0.62732 0.63044 0.64036 0.64355 Alpha virt. eigenvalues -- 0.65394 0.66023 0.66958 0.67155 0.68227 Alpha virt. eigenvalues -- 0.69224 0.70586 0.71535 0.71761 0.73055 Alpha virt. eigenvalues -- 0.73638 0.74669 0.75517 0.76280 0.76422 Alpha virt. eigenvalues -- 0.76735 0.77283 0.77492 0.78137 0.78789 Alpha virt. eigenvalues -- 0.79492 0.80267 0.81580 0.81982 0.82380 Alpha virt. eigenvalues -- 0.83723 0.84339 0.85059 0.85322 0.85829 Alpha virt. eigenvalues -- 0.86207 0.86921 0.87818 0.88205 0.89125 Alpha virt. eigenvalues -- 0.89565 0.90095 0.90343 0.91351 0.92219 Alpha virt. eigenvalues -- 0.93002 0.93057 0.93517 0.93727 0.94105 Alpha virt. eigenvalues -- 0.94951 0.96126 0.96418 0.97246 0.97683 Alpha virt. eigenvalues -- 0.98440 0.99041 0.99502 1.00053 1.00446 Alpha virt. eigenvalues -- 1.01505 1.01928 1.02224 1.03239 1.03807 Alpha virt. eigenvalues -- 1.04454 1.05110 1.05253 1.05451 1.06570 Alpha virt. eigenvalues -- 1.07264 1.07687 1.08961 1.09799 1.09990 Alpha virt. eigenvalues -- 1.10724 1.11538 1.11819 1.12586 1.12926 Alpha virt. eigenvalues -- 1.13650 1.14181 1.15020 1.16024 1.17275 Alpha virt. eigenvalues -- 1.17488 1.18494 1.19095 1.19355 1.20257 Alpha virt. eigenvalues -- 1.20725 1.21544 1.22904 1.23768 1.23984 Alpha virt. eigenvalues -- 1.24826 1.25539 1.25917 1.26517 1.27534 Alpha virt. eigenvalues -- 1.28283 1.28973 1.29693 1.31351 1.31633 Alpha virt. eigenvalues -- 1.32389 1.33632 1.34188 1.35894 1.36399 Alpha virt. eigenvalues -- 1.37007 1.37446 1.37773 1.39153 1.39958 Alpha virt. eigenvalues -- 1.41089 1.41358 1.42990 1.43463 1.44388 Alpha virt. eigenvalues -- 1.45364 1.46220 1.46421 1.47499 1.47904 Alpha virt. eigenvalues -- 1.48669 1.50807 1.51546 1.51803 1.52292 Alpha virt. eigenvalues -- 1.53190 1.53847 1.54763 1.55126 1.56302 Alpha virt. eigenvalues -- 1.56999 1.57697 1.57797 1.58316 1.58928 Alpha virt. eigenvalues -- 1.59634 1.60465 1.60957 1.61166 1.62541 Alpha virt. eigenvalues -- 1.63017 1.64458 1.65017 1.65236 1.65821 Alpha virt. eigenvalues -- 1.66756 1.68147 1.68738 1.69194 1.69556 Alpha virt. eigenvalues -- 1.71272 1.72186 1.73402 1.73881 1.74556 Alpha virt. eigenvalues -- 1.75421 1.76221 1.76476 1.77122 1.79250 Alpha virt. eigenvalues -- 1.79914 1.80148 1.81177 1.82619 1.83689 Alpha virt. eigenvalues -- 1.84215 1.85427 1.85875 1.86540 1.87801 Alpha virt. eigenvalues -- 1.88508 1.89764 1.90167 1.91847 1.92181 Alpha virt. eigenvalues -- 1.93219 1.94719 1.95718 1.97393 1.98179 Alpha virt. eigenvalues -- 1.98997 2.00766 2.01150 2.01929 2.03644 Alpha virt. eigenvalues -- 2.04553 2.05978 2.06790 2.08226 2.09321 Alpha virt. eigenvalues -- 2.10993 2.11645 2.11979 2.13135 2.13646 Alpha virt. eigenvalues -- 2.15028 2.15654 2.15940 2.17623 2.19349 Alpha virt. eigenvalues -- 2.19456 2.20932 2.21659 2.22622 2.23419 Alpha virt. eigenvalues -- 2.23645 2.25968 2.27166 2.28523 2.29663 Alpha virt. eigenvalues -- 2.31388 2.32368 2.33398 2.34273 2.36647 Alpha virt. eigenvalues -- 2.37119 2.39511 2.41070 2.41543 2.43323 Alpha virt. eigenvalues -- 2.44306 2.45557 2.46858 2.47842 2.49034 Alpha virt. eigenvalues -- 2.50955 2.53505 2.54474 2.55322 2.56638 Alpha virt. eigenvalues -- 2.59630 2.60873 2.61294 2.62156 2.65526 Alpha virt. eigenvalues -- 2.66005 2.67216 2.69800 2.71734 2.73422 Alpha virt. eigenvalues -- 2.75084 2.77363 2.77637 2.78368 2.80353 Alpha virt. eigenvalues -- 2.82289 2.83230 2.85266 2.86497 2.90061 Alpha virt. eigenvalues -- 2.92002 2.94703 2.95750 2.97876 2.98587 Alpha virt. eigenvalues -- 3.01965 3.03250 3.05336 3.05946 3.07579 Alpha virt. eigenvalues -- 3.09914 3.10933 3.12425 3.14502 3.15791 Alpha virt. eigenvalues -- 3.18746 3.19566 3.21135 3.22915 3.23910 Alpha virt. eigenvalues -- 3.26145 3.27687 3.28757 3.30844 3.31429 Alpha virt. eigenvalues -- 3.33131 3.34386 3.35906 3.38052 3.39760 Alpha virt. eigenvalues -- 3.40842 3.41929 3.42760 3.43779 3.45048 Alpha virt. eigenvalues -- 3.45756 3.46073 3.47623 3.49119 3.50705 Alpha virt. eigenvalues -- 3.52430 3.53209 3.54098 3.55874 3.57829 Alpha virt. eigenvalues -- 3.59136 3.60738 3.62064 3.64456 3.64541 Alpha virt. eigenvalues -- 3.66486 3.67325 3.68368 3.70514 3.71533 Alpha virt. eigenvalues -- 3.72201 3.73898 3.74726 3.74797 3.77112 Alpha virt. eigenvalues -- 3.77983 3.79966 3.82216 3.82329 3.83087 Alpha virt. eigenvalues -- 3.84964 3.86695 3.87349 3.88606 3.90099 Alpha virt. eigenvalues -- 3.91231 3.94541 3.94912 3.95204 3.96977 Alpha virt. eigenvalues -- 3.98955 3.99476 4.01588 4.02544 4.03047 Alpha virt. eigenvalues -- 4.04631 4.05090 4.06815 4.07840 4.10298 Alpha virt. eigenvalues -- 4.11570 4.12578 4.13626 4.14557 4.15572 Alpha virt. eigenvalues -- 4.15883 4.17518 4.19092 4.20227 4.21885 Alpha virt. eigenvalues -- 4.22455 4.23521 4.26748 4.28081 4.30098 Alpha virt. eigenvalues -- 4.31257 4.31675 4.34489 4.36674 4.37578 Alpha virt. eigenvalues -- 4.38838 4.40848 4.41680 4.42326 4.42966 Alpha virt. eigenvalues -- 4.44770 4.47564 4.48877 4.49628 4.51121 Alpha virt. eigenvalues -- 4.53272 4.54216 4.55424 4.58138 4.60070 Alpha virt. eigenvalues -- 4.61103 4.61983 4.63095 4.65525 4.66106 Alpha virt. eigenvalues -- 4.67775 4.69264 4.69801 4.70871 4.72436 Alpha virt. eigenvalues -- 4.74795 4.76199 4.78204 4.80928 4.83134 Alpha virt. eigenvalues -- 4.85151 4.85780 4.89557 4.90175 4.91119 Alpha virt. eigenvalues -- 4.92582 4.94784 4.95810 4.96936 4.97417 Alpha virt. eigenvalues -- 4.99205 4.99588 5.01292 5.03076 5.03958 Alpha virt. eigenvalues -- 5.05561 5.08768 5.09438 5.11881 5.12474 Alpha virt. eigenvalues -- 5.13887 5.15931 5.17328 5.18270 5.19411 Alpha virt. eigenvalues -- 5.21104 5.22051 5.24152 5.25193 5.25680 Alpha virt. eigenvalues -- 5.28295 5.31468 5.33671 5.34300 5.38991 Alpha virt. eigenvalues -- 5.39078 5.43448 5.46797 5.48654 5.49307 Alpha virt. eigenvalues -- 5.54790 5.55636 5.56760 5.60371 5.61389 Alpha virt. eigenvalues -- 5.65935 5.70019 5.75696 5.79321 5.82010 Alpha virt. eigenvalues -- 5.85681 5.88499 5.91942 5.93205 5.96222 Alpha virt. eigenvalues -- 5.97682 5.99532 6.01984 6.08550 6.13583 Alpha virt. eigenvalues -- 6.16034 6.28017 6.28911 6.32507 6.34347 Alpha virt. eigenvalues -- 6.38322 6.40578 6.42604 6.45653 6.48293 Alpha virt. eigenvalues -- 6.50924 6.52135 6.54600 6.55496 6.56601 Alpha virt. eigenvalues -- 6.59466 6.63259 6.66808 6.67333 6.71407 Alpha virt. eigenvalues -- 6.73867 6.77517 6.78991 6.80487 6.82745 Alpha virt. eigenvalues -- 6.86098 6.88238 6.90997 6.91163 6.93226 Alpha virt. eigenvalues -- 6.96645 6.99575 7.00297 7.03629 7.04850 Alpha virt. eigenvalues -- 7.07874 7.09600 7.12806 7.16194 7.18025 Alpha virt. eigenvalues -- 7.24714 7.27935 7.32591 7.36367 7.40114 Alpha virt. eigenvalues -- 7.48338 7.53618 7.64847 7.67611 7.71595 Alpha virt. eigenvalues -- 7.77179 7.87731 8.11218 8.12958 8.30052 Alpha virt. eigenvalues -- 8.32216 14.52561 14.78213 15.30747 15.47085 Alpha virt. eigenvalues -- 16.24120 16.86063 17.30398 18.27803 19.11705 Beta occ. eigenvalues -- -19.33030 -19.32589 -19.30557 -19.29337 -10.35725 Beta occ. eigenvalues -- -10.35499 -10.30469 -10.29159 -10.29062 -1.23551 Beta occ. eigenvalues -- -1.20428 -1.03551 -1.00201 -0.88116 -0.85062 Beta occ. eigenvalues -- -0.78572 -0.70844 -0.67076 -0.63144 -0.61775 Beta occ. eigenvalues -- -0.58501 -0.56855 -0.53768 -0.53279 -0.51966 Beta occ. eigenvalues -- -0.49475 -0.48902 -0.48238 -0.47894 -0.47032 Beta occ. eigenvalues -- -0.44656 -0.43617 -0.41490 -0.38030 -0.36418 Beta occ. eigenvalues -- -0.35281 Beta virt. eigenvalues -- -0.00918 0.02662 0.03274 0.03847 0.04421 Beta virt. eigenvalues -- 0.05237 0.05553 0.06053 0.06241 0.07012 Beta virt. eigenvalues -- 0.07394 0.07909 0.08427 0.09999 0.10721 Beta virt. eigenvalues -- 0.11466 0.11619 0.11901 0.12105 0.12335 Beta virt. eigenvalues -- 0.12757 0.13234 0.13820 0.14291 0.14537 Beta virt. eigenvalues -- 0.15188 0.15482 0.16103 0.16229 0.17156 Beta virt. eigenvalues -- 0.17631 0.18653 0.18824 0.19794 0.20163 Beta virt. eigenvalues -- 0.20671 0.21110 0.21648 0.22063 0.22752 Beta virt. eigenvalues -- 0.23002 0.23129 0.23374 0.24118 0.24742 Beta virt. eigenvalues -- 0.25300 0.25845 0.26283 0.26760 0.27271 Beta virt. eigenvalues -- 0.28116 0.28538 0.28907 0.29459 0.30240 Beta virt. eigenvalues -- 0.30537 0.31392 0.32149 0.32401 0.32908 Beta virt. eigenvalues -- 0.33098 0.33696 0.34358 0.34580 0.35130 Beta virt. eigenvalues -- 0.35827 0.36118 0.36599 0.37094 0.37324 Beta virt. eigenvalues -- 0.37858 0.38158 0.38530 0.39257 0.39444 Beta virt. eigenvalues -- 0.39633 0.40473 0.40812 0.41624 0.41927 Beta virt. eigenvalues -- 0.42830 0.43072 0.43658 0.43838 0.44225 Beta virt. eigenvalues -- 0.44820 0.45137 0.45240 0.45541 0.46496 Beta virt. eigenvalues -- 0.47018 0.47173 0.47852 0.48091 0.48890 Beta virt. eigenvalues -- 0.48974 0.49393 0.50430 0.51161 0.51674 Beta virt. eigenvalues -- 0.52202 0.52827 0.53280 0.53585 0.54623 Beta virt. eigenvalues -- 0.54804 0.55968 0.56426 0.57027 0.57156 Beta virt. eigenvalues -- 0.57601 0.58838 0.59570 0.59909 0.60750 Beta virt. eigenvalues -- 0.60875 0.61497 0.62806 0.63074 0.64019 Beta virt. eigenvalues -- 0.64360 0.65430 0.66100 0.67097 0.67264 Beta virt. eigenvalues -- 0.68224 0.69488 0.70597 0.71565 0.71800 Beta virt. eigenvalues -- 0.73061 0.73568 0.74815 0.75590 0.76312 Beta virt. eigenvalues -- 0.76426 0.76828 0.77502 0.77645 0.78115 Beta virt. eigenvalues -- 0.79010 0.79566 0.80264 0.81584 0.82050 Beta virt. eigenvalues -- 0.82569 0.83785 0.84331 0.85158 0.85441 Beta virt. eigenvalues -- 0.85851 0.86234 0.87107 0.87969 0.88261 Beta virt. eigenvalues -- 0.89204 0.89552 0.90131 0.90360 0.91511 Beta virt. eigenvalues -- 0.92225 0.92968 0.93175 0.93586 0.93811 Beta virt. eigenvalues -- 0.94165 0.95059 0.96167 0.96581 0.97464 Beta virt. eigenvalues -- 0.97642 0.98445 0.99230 0.99544 1.00097 Beta virt. eigenvalues -- 1.00525 1.01562 1.01901 1.02262 1.03299 Beta virt. eigenvalues -- 1.03838 1.04475 1.05065 1.05266 1.05497 Beta virt. eigenvalues -- 1.06565 1.07336 1.07917 1.09047 1.09788 Beta virt. eigenvalues -- 1.10079 1.10745 1.11579 1.11854 1.12606 Beta virt. eigenvalues -- 1.12964 1.13621 1.14259 1.15116 1.16019 Beta virt. eigenvalues -- 1.17303 1.17520 1.18515 1.19134 1.19333 Beta virt. eigenvalues -- 1.20281 1.20770 1.21811 1.22916 1.23756 Beta virt. eigenvalues -- 1.23931 1.24852 1.25562 1.25946 1.26526 Beta virt. eigenvalues -- 1.27635 1.28493 1.28998 1.29708 1.31427 Beta virt. eigenvalues -- 1.31679 1.32366 1.33642 1.34317 1.35944 Beta virt. eigenvalues -- 1.36419 1.37110 1.37445 1.37784 1.39198 Beta virt. eigenvalues -- 1.39954 1.41113 1.41369 1.42991 1.43495 Beta virt. eigenvalues -- 1.44484 1.45455 1.46234 1.46506 1.47604 Beta virt. eigenvalues -- 1.47937 1.48729 1.51006 1.51645 1.51918 Beta virt. eigenvalues -- 1.52552 1.53247 1.53978 1.54870 1.55145 Beta virt. eigenvalues -- 1.56488 1.57080 1.57755 1.57901 1.58446 Beta virt. eigenvalues -- 1.59034 1.59688 1.60697 1.60985 1.61322 Beta virt. eigenvalues -- 1.62733 1.63207 1.64523 1.65114 1.65353 Beta virt. eigenvalues -- 1.65887 1.66825 1.68319 1.68899 1.69363 Beta virt. eigenvalues -- 1.69978 1.71387 1.72285 1.73515 1.74046 Beta virt. eigenvalues -- 1.74777 1.75645 1.76307 1.76654 1.77427 Beta virt. eigenvalues -- 1.79439 1.80128 1.80341 1.81344 1.82658 Beta virt. eigenvalues -- 1.83716 1.84402 1.85575 1.85994 1.86670 Beta virt. eigenvalues -- 1.87913 1.88696 1.89905 1.90210 1.91970 Beta virt. eigenvalues -- 1.92367 1.93372 1.94821 1.95883 1.97545 Beta virt. eigenvalues -- 1.98301 1.99146 2.00950 2.01218 2.02085 Beta virt. eigenvalues -- 2.03942 2.04670 2.06291 2.07141 2.08541 Beta virt. eigenvalues -- 2.09539 2.11180 2.11715 2.12095 2.13283 Beta virt. eigenvalues -- 2.13731 2.15207 2.15738 2.16253 2.17745 Beta virt. eigenvalues -- 2.19535 2.19578 2.21153 2.21849 2.22697 Beta virt. eigenvalues -- 2.23667 2.23812 2.26064 2.27221 2.28611 Beta virt. eigenvalues -- 2.29804 2.31606 2.32488 2.33596 2.34395 Beta virt. eigenvalues -- 2.36847 2.37251 2.39673 2.41157 2.41628 Beta virt. eigenvalues -- 2.43558 2.44408 2.45782 2.46984 2.48006 Beta virt. eigenvalues -- 2.49438 2.51095 2.53568 2.54557 2.55445 Beta virt. eigenvalues -- 2.56745 2.59734 2.61002 2.61589 2.62282 Beta virt. eigenvalues -- 2.65591 2.66138 2.67389 2.70059 2.71806 Beta virt. eigenvalues -- 2.73491 2.75314 2.77490 2.77754 2.78678 Beta virt. eigenvalues -- 2.80587 2.82394 2.83391 2.85384 2.86677 Beta virt. eigenvalues -- 2.90120 2.92450 2.94876 2.95969 2.98298 Beta virt. eigenvalues -- 2.99512 3.02249 3.03380 3.05515 3.06520 Beta virt. eigenvalues -- 3.07747 3.10486 3.11513 3.12904 3.14851 Beta virt. eigenvalues -- 3.16252 3.18931 3.20041 3.21424 3.23337 Beta virt. eigenvalues -- 3.24322 3.26706 3.28269 3.29096 3.31464 Beta virt. eigenvalues -- 3.31874 3.33407 3.34670 3.36113 3.38524 Beta virt. eigenvalues -- 3.40257 3.41167 3.42595 3.43008 3.44000 Beta virt. eigenvalues -- 3.45384 3.46132 3.46345 3.48196 3.49736 Beta virt. eigenvalues -- 3.51089 3.52708 3.53526 3.55300 3.56281 Beta virt. eigenvalues -- 3.58036 3.59617 3.61358 3.62600 3.64672 Beta virt. eigenvalues -- 3.64958 3.67040 3.67501 3.68845 3.71361 Beta virt. eigenvalues -- 3.71809 3.72624 3.74831 3.75078 3.75596 Beta virt. eigenvalues -- 3.77442 3.78653 3.80426 3.82553 3.83077 Beta virt. eigenvalues -- 3.83948 3.85291 3.87109 3.87812 3.89457 Beta virt. eigenvalues -- 3.90343 3.91545 3.94751 3.95229 3.95843 Beta virt. eigenvalues -- 3.97317 3.99516 3.99881 4.01867 4.02947 Beta virt. eigenvalues -- 4.03282 4.04901 4.05237 4.07089 4.08074 Beta virt. eigenvalues -- 4.10867 4.11795 4.12713 4.13934 4.14949 Beta virt. eigenvalues -- 4.15750 4.16405 4.18017 4.19298 4.20445 Beta virt. eigenvalues -- 4.22137 4.22843 4.24020 4.27111 4.28271 Beta virt. eigenvalues -- 4.30368 4.31582 4.32042 4.34768 4.36956 Beta virt. eigenvalues -- 4.37884 4.39081 4.41159 4.41924 4.42572 Beta virt. eigenvalues -- 4.43404 4.45325 4.48055 4.49052 4.49866 Beta virt. eigenvalues -- 4.51426 4.53397 4.54683 4.55743 4.58391 Beta virt. eigenvalues -- 4.60301 4.61656 4.62136 4.63243 4.65786 Beta virt. eigenvalues -- 4.66302 4.67936 4.69444 4.70082 4.71162 Beta virt. eigenvalues -- 4.72766 4.74973 4.76434 4.78498 4.81150 Beta virt. eigenvalues -- 4.83483 4.85511 4.86013 4.89756 4.90381 Beta virt. eigenvalues -- 4.91352 4.92769 4.94915 4.95944 4.97165 Beta virt. eigenvalues -- 4.97603 4.99373 5.00259 5.01615 5.03320 Beta virt. eigenvalues -- 5.04187 5.05779 5.08984 5.10316 5.12086 Beta virt. eigenvalues -- 5.12544 5.13980 5.16005 5.17521 5.18543 Beta virt. eigenvalues -- 5.19528 5.21350 5.22186 5.24350 5.25371 Beta virt. eigenvalues -- 5.25982 5.28692 5.31670 5.33876 5.34497 Beta virt. eigenvalues -- 5.39160 5.39335 5.43706 5.47013 5.48751 Beta virt. eigenvalues -- 5.49649 5.54917 5.55859 5.56867 5.60461 Beta virt. eigenvalues -- 5.61634 5.66074 5.70174 5.76169 5.79551 Beta virt. eigenvalues -- 5.82192 5.85953 5.88773 5.92061 5.93407 Beta virt. eigenvalues -- 5.96449 5.97876 5.99777 6.02361 6.08618 Beta virt. eigenvalues -- 6.13717 6.16077 6.28424 6.29006 6.32676 Beta virt. eigenvalues -- 6.34371 6.38425 6.40658 6.42628 6.45747 Beta virt. eigenvalues -- 6.48455 6.51071 6.52259 6.54658 6.55607 Beta virt. eigenvalues -- 6.56666 6.59514 6.63324 6.66869 6.67487 Beta virt. eigenvalues -- 6.71464 6.74048 6.77561 6.79045 6.80588 Beta virt. eigenvalues -- 6.82792 6.86116 6.88296 6.91131 6.91198 Beta virt. eigenvalues -- 6.93345 6.96747 6.99629 7.00425 7.03757 Beta virt. eigenvalues -- 7.04938 7.08008 7.09757 7.12834 7.16353 Beta virt. eigenvalues -- 7.18089 7.24756 7.28027 7.32599 7.36580 Beta virt. eigenvalues -- 7.40410 7.48423 7.53657 7.65016 7.67675 Beta virt. eigenvalues -- 7.71714 7.77427 7.87751 8.11257 8.13120 Beta virt. eigenvalues -- 8.30072 8.32365 14.52791 14.78289 15.30868 Beta virt. eigenvalues -- 15.47118 16.25525 16.86111 17.30416 18.27877 Beta virt. eigenvalues -- 19.12095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.381654 0.330869 -0.009638 -0.037648 0.047194 0.011509 2 C 0.330869 6.150238 0.397766 0.476685 -0.202987 -0.189527 3 H -0.009638 0.397766 0.435023 -0.019451 -0.010338 -0.002045 4 H -0.037648 0.476685 -0.019451 0.447651 -0.103173 -0.031708 5 C 0.047194 -0.202987 -0.010338 -0.103173 5.773960 0.436282 6 H 0.011509 -0.189527 -0.002045 -0.031708 0.436282 0.659926 7 C -0.000625 0.027758 -0.015388 0.006471 -0.231238 -0.081859 8 H 0.016171 -0.046093 -0.029521 -0.005805 -0.102591 0.014707 9 C -0.032356 0.027570 -0.011006 0.023668 0.056808 -0.065639 10 H 0.002088 0.005217 0.001016 0.001492 -0.019902 -0.009566 11 C -0.001758 -0.008889 0.001454 -0.001878 -0.037783 0.010745 12 H -0.000654 0.000164 0.001401 -0.000127 0.003405 0.001061 13 H 0.000845 0.001547 0.000447 -0.000346 0.000759 -0.000642 14 H -0.000458 -0.000964 -0.000005 0.000052 -0.002536 0.000158 15 O -0.009308 0.092968 0.028977 0.006271 -0.063566 -0.068464 16 O 0.000084 -0.010025 -0.000704 -0.022016 -0.060345 -0.017465 17 H -0.000659 0.016455 0.000835 0.007297 -0.016481 0.002742 18 O 0.001799 -0.001179 0.003382 -0.003304 0.089703 0.059542 19 O -0.000429 -0.000382 0.000068 0.000523 0.005444 -0.008088 20 H -0.000027 0.001015 -0.000655 0.000387 0.017520 -0.008407 7 8 9 10 11 12 1 H -0.000625 0.016171 -0.032356 0.002088 -0.001758 -0.000654 2 C 0.027758 -0.046093 0.027570 0.005217 -0.008889 0.000164 3 H -0.015388 -0.029521 -0.011006 0.001016 0.001454 0.001401 4 H 0.006471 -0.005805 0.023668 0.001492 -0.001878 -0.000127 5 C -0.231238 -0.102591 0.056808 -0.019902 -0.037783 0.003405 6 H -0.081859 0.014707 -0.065639 -0.009566 0.010745 0.001061 7 C 5.679762 0.395188 -0.319846 -0.030756 0.053911 -0.009402 8 H 0.395188 0.704775 -0.234744 0.024799 -0.009344 -0.008008 9 C -0.319846 -0.234744 7.062196 0.191865 -0.074234 0.029306 10 H -0.030756 0.024799 0.191865 0.505645 -0.052621 -0.000798 11 C 0.053911 -0.009344 -0.074234 -0.052621 5.933514 0.363632 12 H -0.009402 -0.008008 0.029306 -0.000798 0.363632 0.357103 13 H -0.012544 -0.001283 -0.023970 -0.011289 0.406218 -0.005597 14 H 0.004636 -0.008668 -0.016060 -0.006751 0.382450 0.008279 15 O -0.050307 -0.024964 0.028622 0.001133 -0.003073 0.000290 16 O -0.034188 -0.003340 0.003860 0.001440 -0.000563 0.000097 17 H 0.005718 -0.000546 -0.000152 -0.000121 0.000196 0.000014 18 O -0.157259 -0.085953 0.010909 -0.019178 0.016870 -0.007967 19 O -0.065279 0.032720 -0.020839 0.001075 0.005917 0.000486 20 H -0.029966 0.005116 0.006966 0.000951 -0.002832 -0.000512 13 14 15 16 17 18 1 H 0.000845 -0.000458 -0.009308 0.000084 -0.000659 0.001799 2 C 0.001547 -0.000964 0.092968 -0.010025 0.016455 -0.001179 3 H 0.000447 -0.000005 0.028977 -0.000704 0.000835 0.003382 4 H -0.000346 0.000052 0.006271 -0.022016 0.007297 -0.003304 5 C 0.000759 -0.002536 -0.063566 -0.060345 -0.016481 0.089703 6 H -0.000642 0.000158 -0.068464 -0.017465 0.002742 0.059542 7 C -0.012544 0.004636 -0.050307 -0.034188 0.005718 -0.157259 8 H -0.001283 -0.008668 -0.024964 -0.003340 -0.000546 -0.085953 9 C -0.023970 -0.016060 0.028622 0.003860 -0.000152 0.010909 10 H -0.011289 -0.006751 0.001133 0.001440 -0.000121 -0.019178 11 C 0.406218 0.382450 -0.003073 -0.000563 0.000196 0.016870 12 H -0.005597 0.008279 0.000290 0.000097 0.000014 -0.007967 13 H 0.384142 -0.002725 -0.000299 -0.000008 0.000012 0.002909 14 H -0.002725 0.337377 0.000276 -0.000098 0.000028 0.008693 15 O -0.000299 0.000276 8.647564 -0.134240 0.034366 0.000410 16 O -0.000008 -0.000098 -0.134240 8.455213 0.175748 -0.001720 17 H 0.000012 0.000028 0.034366 0.175748 0.572777 -0.000023 18 O 0.002909 0.008693 0.000410 -0.001720 -0.000023 8.713019 19 O -0.000423 -0.001454 -0.012883 0.004152 0.000128 -0.165595 20 H 0.000048 -0.000330 0.011690 0.000259 0.000338 0.026563 19 20 1 H -0.000429 -0.000027 2 C -0.000382 0.001015 3 H 0.000068 -0.000655 4 H 0.000523 0.000387 5 C 0.005444 0.017520 6 H -0.008088 -0.008407 7 C -0.065279 -0.029966 8 H 0.032720 0.005116 9 C -0.020839 0.006966 10 H 0.001075 0.000951 11 C 0.005917 -0.002832 12 H 0.000486 -0.000512 13 H -0.000423 0.000048 14 H -0.001454 -0.000330 15 O -0.012883 0.011690 16 O 0.004152 0.000259 17 H 0.000128 0.000338 18 O -0.165595 0.026563 19 O 8.462343 0.184805 20 H 0.184805 0.506097 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.007351 0.006774 0.001172 -0.008380 0.002773 -0.002975 2 C 0.006774 0.024436 0.002878 -0.011023 -0.002192 0.000238 3 H 0.001172 0.002878 -0.002629 -0.001289 0.000676 -0.001520 4 H -0.008380 -0.011023 -0.001289 0.016144 -0.002962 0.003956 5 C 0.002773 -0.002192 0.000676 -0.002962 0.007559 -0.001193 6 H -0.002975 0.000238 -0.001520 0.003956 -0.001193 -0.005330 7 C 0.004979 0.006347 0.000024 -0.003879 0.006905 -0.006146 8 H 0.001064 0.001253 -0.000144 -0.001285 0.002331 0.001144 9 C -0.017154 -0.006840 -0.002113 0.011873 -0.028380 0.004611 10 H -0.001548 -0.004041 -0.000448 0.000513 0.005281 0.002140 11 C 0.001305 0.000759 -0.000065 -0.000762 -0.000328 -0.001645 12 H -0.000092 -0.000365 -0.000075 0.000013 0.000187 -0.000003 13 H 0.000584 0.000357 0.000005 -0.000111 0.000593 -0.000145 14 H -0.000311 -0.000108 0.000008 0.000047 -0.000651 0.000068 15 O -0.001118 -0.001464 -0.000834 0.002687 -0.000483 0.002128 16 O 0.000269 0.000017 0.000232 -0.001196 0.000018 -0.000230 17 H 0.000125 0.000261 0.000071 -0.000330 0.000081 -0.000261 18 O -0.000594 -0.000866 -0.000199 0.000303 0.004520 -0.000402 19 O 0.000304 0.000506 0.000147 -0.000191 -0.000651 -0.000179 20 H 0.000074 -0.000016 0.000038 -0.000105 0.000551 0.000069 7 8 9 10 11 12 1 H 0.004979 0.001064 -0.017154 -0.001548 0.001305 -0.000092 2 C 0.006347 0.001253 -0.006840 -0.004041 0.000759 -0.000365 3 H 0.000024 -0.000144 -0.002113 -0.000448 -0.000065 -0.000075 4 H -0.003879 -0.001285 0.011873 0.000513 -0.000762 0.000013 5 C 0.006905 0.002331 -0.028380 0.005281 -0.000328 0.000187 6 H -0.006146 0.001144 0.004611 0.002140 -0.001645 -0.000003 7 C -0.048176 0.019527 -0.031913 0.010499 0.018291 0.002711 8 H 0.019527 0.029092 -0.034512 0.001251 0.003959 0.001341 9 C -0.031913 -0.034512 1.327283 -0.060809 -0.076945 -0.010498 10 H 0.010499 0.001251 -0.060809 -0.072904 0.007449 0.000611 11 C 0.018291 0.003959 -0.076945 0.007449 -0.040291 0.001204 12 H 0.002711 0.001341 -0.010498 0.000611 0.001204 -0.003332 13 H 0.002510 -0.000207 -0.004365 -0.000778 0.008861 0.003077 14 H -0.000630 -0.000010 -0.004737 0.000929 0.017166 0.002010 15 O -0.002228 -0.001289 0.001786 -0.000274 -0.000214 -0.000081 16 O 0.000994 0.000350 -0.000721 -0.000011 0.000015 -0.000005 17 H 0.000123 0.000107 -0.000210 -0.000022 0.000010 -0.000001 18 O -0.018785 -0.013807 -0.001729 0.000224 0.003057 0.000988 19 O 0.005509 0.002508 -0.000569 -0.000373 0.000220 -0.000158 20 H -0.000803 -0.000414 0.000334 -0.000051 0.000041 0.000010 13 14 15 16 17 18 1 H 0.000584 -0.000311 -0.001118 0.000269 0.000125 -0.000594 2 C 0.000357 -0.000108 -0.001464 0.000017 0.000261 -0.000866 3 H 0.000005 0.000008 -0.000834 0.000232 0.000071 -0.000199 4 H -0.000111 0.000047 0.002687 -0.001196 -0.000330 0.000303 5 C 0.000593 -0.000651 -0.000483 0.000018 0.000081 0.004520 6 H -0.000145 0.000068 0.002128 -0.000230 -0.000261 -0.000402 7 C 0.002510 -0.000630 -0.002228 0.000994 0.000123 -0.018785 8 H -0.000207 -0.000010 -0.001289 0.000350 0.000107 -0.013807 9 C -0.004365 -0.004737 0.001786 -0.000721 -0.000210 -0.001729 10 H -0.000778 0.000929 -0.000274 -0.000011 -0.000022 0.000224 11 C 0.008861 0.017166 -0.000214 0.000015 0.000010 0.003057 12 H 0.003077 0.002010 -0.000081 -0.000005 -0.000001 0.000988 13 H 0.014520 -0.006421 -0.000023 0.000003 0.000003 -0.000385 14 H -0.006421 0.039547 0.000063 0.000000 -0.000004 -0.000048 15 O -0.000023 0.000063 -0.000851 -0.000416 -0.000231 0.001281 16 O 0.000003 0.000000 -0.000416 0.001400 0.000295 0.000008 17 H 0.000003 -0.000004 -0.000231 0.000295 -0.000138 -0.000052 18 O -0.000385 -0.000048 0.001281 0.000008 -0.000052 0.074091 19 O 0.000162 -0.000311 -0.000609 0.000057 0.000041 -0.007938 20 H 0.000023 -0.000043 0.000131 -0.000042 0.000001 0.000013 19 20 1 H 0.000304 0.000074 2 C 0.000506 -0.000016 3 H 0.000147 0.000038 4 H -0.000191 -0.000105 5 C -0.000651 0.000551 6 H -0.000179 0.000069 7 C 0.005509 -0.000803 8 H 0.002508 -0.000414 9 C -0.000569 0.000334 10 H -0.000373 -0.000051 11 C 0.000220 0.000041 12 H -0.000158 0.000010 13 H 0.000162 0.000023 14 H -0.000311 -0.000043 15 O -0.000609 0.000131 16 O 0.000057 -0.000042 17 H 0.000041 0.000001 18 O -0.007938 0.000013 19 O 0.027136 0.000828 20 H 0.000828 -0.000657 Mulliken charges and spin densities: 1 2 1 H 0.301347 -0.005399 2 C -1.068208 0.016911 3 H 0.228381 -0.004065 4 H 0.254961 0.004023 5 C 0.419865 -0.005365 6 H 0.286737 -0.005675 7 C 0.865214 -0.034141 8 H 0.367384 0.012259 9 C -0.642924 1.064393 10 H 0.414261 -0.112362 11 C -0.981931 -0.057915 12 H 0.267827 -0.002459 13 H 0.262199 0.018264 14 H 0.298099 0.046563 15 O -0.485462 -0.002039 16 O -0.356142 0.001035 17 H 0.201328 -0.000129 18 O -0.491623 0.039682 19 O -0.422288 0.026436 20 H 0.280974 -0.000018 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.283519 0.011470 5 C 0.706602 -0.011040 7 C 1.232598 -0.021882 9 C -0.228663 0.952032 11 C -0.153807 0.004453 15 O -0.485462 -0.002039 16 O -0.154814 0.000906 18 O -0.491623 0.039682 19 O -0.141314 0.026418 Electronic spatial extent (au): = 1479.1922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8407 Y= -3.5103 Z= 0.9701 Tot= 3.7376 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7529 YY= -59.1846 ZZ= -55.0987 XY= 1.9608 XZ= 3.5184 YZ= 0.6590 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9258 YY= -5.5059 ZZ= -1.4200 XY= 1.9608 XZ= 3.5184 YZ= 0.6590 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.4860 YYY= 2.6474 ZZZ= 0.3394 XYY= 14.2716 XXY= -2.1192 XXZ= 13.6442 XZZ= 4.4674 YZZ= 1.8348 YYZ= -2.4617 XYZ= -1.6012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1005.1312 YYYY= -601.3370 ZZZZ= -122.2747 XXXY= -18.2468 XXXZ= 52.8320 YYYX= 18.9418 YYYZ= 2.9614 ZZZX= -2.1659 ZZZY= 2.1239 XXYY= -283.2456 XXZZ= -216.7890 YYZZ= -119.2397 XXYZ= 2.4239 YYXZ= 5.3960 ZZXY= 0.0832 N-N= 4.963858480475D+02 E-N=-2.159914125598D+03 KE= 4.946534739156D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00107 4.77912 1.70531 1.59414 2 C(13) 0.00648 7.28052 2.59787 2.42852 3 H(1) -0.00003 -0.15250 -0.05442 -0.05087 4 H(1) 0.00088 3.93337 1.40352 1.31203 5 C(13) 0.00085 0.95490 0.34073 0.31852 6 H(1) -0.00009 -0.38185 -0.13625 -0.12737 7 C(13) -0.01677 -18.85285 -6.72717 -6.28863 8 H(1) 0.00701 31.31732 11.17480 10.44633 9 C(13) 0.04211 47.34268 16.89304 15.79182 10 H(1) -0.01267 -56.62116 -20.20384 -18.88679 11 C(13) -0.02584 -29.04993 -10.36574 -9.69002 12 H(1) 0.00631 28.22005 10.06962 9.41320 13 H(1) 0.00775 34.65675 12.36639 11.56025 14 H(1) 0.02959 132.26124 47.19410 44.11760 15 O(17) 0.00007 -0.04003 -0.01428 -0.01335 16 O(17) 0.00031 -0.18994 -0.06777 -0.06336 17 H(1) -0.00003 -0.11446 -0.04084 -0.03818 18 O(17) 0.11653 -70.64047 -25.20628 -23.56313 19 O(17) 0.00053 -0.32034 -0.11430 -0.10685 20 H(1) -0.00023 -1.02101 -0.36432 -0.34057 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.006083 0.002118 -0.008200 2 Atom 0.012121 -0.006216 -0.005906 3 Atom 0.003202 -0.003093 -0.000109 4 Atom 0.003590 -0.001375 -0.002214 5 Atom 0.013469 -0.008341 -0.005128 6 Atom 0.008651 -0.005265 -0.003385 7 Atom 0.009587 -0.005060 -0.004528 8 Atom -0.002730 -0.000760 0.003490 9 Atom -0.508072 0.456540 0.051531 10 Atom -0.068186 0.016506 0.051681 11 Atom 0.005485 0.003198 -0.008683 12 Atom 0.002549 -0.005407 0.002857 13 Atom 0.015216 -0.007746 -0.007470 14 Atom 0.009687 -0.002045 -0.007642 15 Atom 0.003809 0.001331 -0.005140 16 Atom 0.004715 -0.003092 -0.001623 17 Atom 0.001805 -0.000944 -0.000861 18 Atom -0.106192 0.038985 0.067207 19 Atom -0.025916 0.085599 -0.059684 20 Atom 0.004286 0.000606 -0.004892 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008608 0.001731 -0.000160 2 Atom -0.002115 0.007271 -0.000052 3 Atom -0.002598 0.004844 -0.001587 4 Atom -0.002363 0.000312 -0.000004 5 Atom 0.002858 -0.001856 -0.000971 6 Atom 0.000440 -0.005060 -0.000863 7 Atom 0.004602 0.009230 0.007465 8 Atom 0.007344 0.011344 0.007905 9 Atom -0.209031 0.161005 -0.775264 10 Atom -0.018851 -0.007348 0.031301 11 Atom -0.011170 -0.002853 -0.010250 12 Atom -0.004172 -0.011900 0.005199 13 Atom 0.006745 -0.002231 -0.000551 14 Atom -0.010554 -0.000013 -0.002545 15 Atom 0.000113 0.001539 -0.002091 16 Atom 0.003948 -0.003327 -0.001924 17 Atom 0.000299 0.000465 -0.000040 18 Atom 0.007722 -0.033930 -0.141986 19 Atom 0.059034 0.011667 0.043221 20 Atom 0.002521 -0.000451 0.002001 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0085 -4.555 -1.625 -1.519 -0.2023 -0.1488 0.9680 1 H(1) Bbb -0.0045 -2.399 -0.856 -0.800 0.5884 0.7717 0.2416 Bcc 0.0130 6.954 2.481 2.320 0.7829 -0.6184 0.0685 Baa -0.0087 -1.162 -0.415 -0.388 -0.3423 -0.2770 0.8978 2 C(13) Bbb -0.0062 -0.835 -0.298 -0.278 -0.0058 0.9562 0.2928 Bcc 0.0149 1.997 0.713 0.666 0.9396 -0.0950 0.3289 Baa -0.0041 -2.163 -0.772 -0.721 0.4369 0.8809 -0.1819 3 H(1) Bbb -0.0035 -1.856 -0.662 -0.619 -0.4387 0.3852 0.8119 Bcc 0.0075 4.019 1.434 1.341 0.7853 -0.2749 0.5548 Baa -0.0024 -1.278 -0.456 -0.426 0.3304 0.7636 -0.5548 4 H(1) Bbb -0.0022 -1.148 -0.410 -0.383 0.1726 0.5290 0.8309 Bcc 0.0045 2.426 0.866 0.809 0.9279 -0.3703 0.0430 Baa -0.0089 -1.189 -0.424 -0.396 -0.1081 0.9738 0.1999 5 C(13) Bbb -0.0052 -0.695 -0.248 -0.232 0.1255 -0.1861 0.9745 Bcc 0.0140 1.884 0.672 0.628 0.9862 0.1304 -0.1021 Baa -0.0059 -3.160 -1.128 -1.054 0.2065 0.7243 0.6579 6 H(1) Bbb -0.0046 -2.456 -0.876 -0.819 -0.2786 0.6881 -0.6700 Bcc 0.0105 5.617 2.004 1.874 0.9379 0.0449 -0.3439 Baa -0.0129 -1.725 -0.616 -0.575 -0.1864 -0.6199 0.7622 7 C(13) Bbb -0.0039 -0.527 -0.188 -0.176 -0.5456 0.7105 0.4444 Bcc 0.0168 2.252 0.803 0.751 0.8171 0.3330 0.4706 Baa -0.0116 -6.171 -2.202 -2.059 0.8281 -0.1728 -0.5332 8 H(1) Bbb -0.0067 -3.554 -1.268 -1.186 -0.1452 0.8527 -0.5017 Bcc 0.0182 9.726 3.470 3.244 0.5414 0.4929 0.6811 Baa -0.5514 -73.996 -26.404 -24.683 0.9835 0.1777 -0.0342 9 C(13) Bbb -0.5472 -73.431 -26.202 -24.494 -0.0805 0.5987 0.7969 Bcc 1.0986 147.427 52.606 49.176 -0.1620 0.7810 -0.6032 Baa -0.0722 -38.521 -13.745 -12.849 0.9786 0.2058 0.0060 10 H(1) Bbb 0.0004 0.200 0.071 0.067 -0.1713 0.8300 -0.5309 Bcc 0.0718 38.321 13.674 12.782 -0.1143 0.5185 0.8474 Baa -0.0177 -2.378 -0.849 -0.793 0.3606 0.5585 0.7470 11 C(13) Bbb 0.0011 0.148 0.053 0.049 0.6556 0.4179 -0.6290 Bcc 0.0166 2.231 0.796 0.744 -0.6635 0.7165 -0.2154 Baa -0.0094 -5.022 -1.792 -1.675 0.6187 -0.2987 0.7266 12 H(1) Bbb -0.0072 -3.837 -1.369 -1.280 0.4149 0.9097 0.0207 Bcc 0.0166 8.859 3.161 2.955 -0.6671 0.2887 0.6867 Baa -0.0096 -5.113 -1.824 -1.705 -0.2647 0.9639 -0.0281 13 H(1) Bbb -0.0077 -4.099 -1.462 -1.367 0.0818 0.0515 0.9953 Bcc 0.0173 9.211 3.287 3.073 0.9608 0.2612 -0.0925 Baa -0.0102 -5.440 -1.941 -1.815 0.3519 0.6622 0.6616 14 H(1) Bbb -0.0058 -3.078 -1.098 -1.027 -0.3739 -0.5485 0.7479 Bcc 0.0160 8.518 3.040 2.841 0.8581 -0.5105 0.0546 Baa -0.0060 0.433 0.155 0.145 -0.1524 0.2736 0.9497 15 O(17) Bbb 0.0019 -0.137 -0.049 -0.046 0.1467 0.9565 -0.2520 Bcc 0.0041 -0.296 -0.106 -0.099 0.9774 -0.1009 0.1859 Baa -0.0049 0.352 0.126 0.117 -0.2956 0.9235 0.2446 16 O(17) Bbb -0.0030 0.219 0.078 0.073 0.4347 -0.0980 0.8952 Bcc 0.0079 -0.571 -0.204 -0.191 0.8507 0.3710 -0.3724 Baa -0.0010 -0.559 -0.199 -0.186 -0.1811 0.7654 0.6176 17 H(1) Bbb -0.0009 -0.462 -0.165 -0.154 -0.0627 -0.6357 0.7694 Bcc 0.0019 1.021 0.364 0.340 0.9815 0.1006 0.1631 Baa -0.1190 8.611 3.073 2.872 0.8621 0.3147 0.3971 18 O(17) Bbb -0.0798 5.775 2.061 1.926 -0.4969 0.6787 0.5408 Bcc 0.1988 -14.386 -5.133 -4.799 -0.0993 -0.6636 0.7415 Baa -0.0723 5.234 1.868 1.746 0.1717 -0.3192 0.9320 19 O(17) Bbb -0.0495 3.584 1.279 1.196 0.9104 -0.3101 -0.2740 Bcc 0.1219 -8.819 -3.147 -2.942 0.3765 0.8955 0.2374 Baa -0.0057 -3.042 -1.085 -1.015 0.1295 -0.3466 0.9290 20 H(1) Bbb 0.0001 0.058 0.021 0.019 -0.4514 0.8136 0.3664 Bcc 0.0056 2.984 1.065 0.995 0.8829 0.4668 0.0511 --------------------------------------------------------------------------------- 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 -0.002086728 0.003018642 -0.001054028 2 6 0.000393268 0.000883740 0.000158935 3 1 -0.000243898 0.000504167 0.003882090 4 1 0.003416916 0.001784480 -0.000598243 5 6 -0.002776873 0.003588981 -0.002437189 6 1 0.000770949 -0.000220269 -0.003045667 7 6 0.000014635 0.004892335 0.003160257 8 1 -0.000532093 -0.000945778 0.002702702 9 6 0.000273180 0.001522069 -0.000084554 10 1 0.000085878 0.001691355 -0.003281408 11 6 -0.000569481 0.000034723 -0.000092060 12 1 -0.000643902 -0.000931109 0.003798050 13 1 -0.002762667 0.003207512 -0.000438341 14 1 -0.002481153 -0.003061057 -0.001723468 15 8 -0.008659015 -0.008934932 0.009952235 16 8 0.008435864 0.000802055 -0.016750282 17 1 0.007396300 0.001980809 0.009074053 18 8 -0.007914503 0.003004524 -0.012939073 19 8 -0.003106313 -0.014084924 0.011913090 20 1 0.010989637 0.001262677 -0.002197096 ------------------------------------------------------------------- Cartesian Forces: Max 0.016750282 RMS 0.005255347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017882829 RMS 0.004072713 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 0.00427 0.00523 0.00532 0.00864 Eigenvalues --- 0.00887 0.00980 0.00999 0.01098 0.04060 Eigenvalues --- 0.04727 0.04806 0.05401 0.05600 0.05681 Eigenvalues --- 0.07140 0.07289 0.07645 0.08315 0.15501 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16695 0.17645 Eigenvalues --- 0.19541 0.19587 0.22083 0.25000 0.25000 Eigenvalues --- 0.28314 0.29833 0.33168 0.33323 0.33356 Eigenvalues --- 0.33813 0.33993 0.34006 0.34052 0.34064 Eigenvalues --- 0.34230 0.34283 0.34968 0.37173 0.37260 Eigenvalues --- 0.37938 0.38925 0.51483 0.52437 RFO step: Lambda=-4.18215800D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04921453 RMS(Int)= 0.00185007 Iteration 2 RMS(Cart)= 0.00170859 RMS(Int)= 0.00001024 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00001014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06943 -0.00374 0.00000 -0.01081 -0.01081 2.05863 R2 2.07222 -0.00386 0.00000 -0.01120 -0.01120 2.06101 R3 2.06854 -0.00386 0.00000 -0.01114 -0.01114 2.05741 R4 2.88298 -0.00676 0.00000 -0.02236 -0.02236 2.86061 R5 2.07320 -0.00309 0.00000 -0.00898 -0.00898 2.06422 R6 2.91458 -0.00745 0.00000 -0.02595 -0.02595 2.88863 R7 2.73041 -0.00966 0.00000 -0.02455 -0.02455 2.70586 R8 2.07647 -0.00284 0.00000 -0.00828 -0.00828 2.06819 R9 2.82057 -0.00664 0.00000 -0.01977 -0.01977 2.80080 R10 2.74455 -0.01023 0.00000 -0.02666 -0.02666 2.71789 R11 2.05727 -0.00366 0.00000 -0.01033 -0.01033 2.04694 R12 2.81731 -0.00664 0.00000 -0.01966 -0.01966 2.79765 R13 2.07341 -0.00392 0.00000 -0.01139 -0.01139 2.06202 R14 2.07242 -0.00424 0.00000 -0.01229 -0.01229 2.06013 R15 2.08488 -0.00423 0.00000 -0.01254 -0.01254 2.07233 R16 2.75586 -0.01777 0.00000 -0.04728 -0.04728 2.70858 R17 1.84183 -0.01185 0.00000 -0.02242 -0.02242 1.81941 R18 2.75456 -0.01788 0.00000 -0.04746 -0.04746 2.70710 R19 1.85097 -0.01125 0.00000 -0.02168 -0.02168 1.82929 A1 1.89082 0.00068 0.00000 0.00325 0.00323 1.89405 A2 1.88200 0.00071 0.00000 0.00500 0.00500 1.88699 A3 1.93441 -0.00081 0.00000 -0.00505 -0.00506 1.92936 A4 1.89981 0.00062 0.00000 0.00400 0.00400 1.90381 A5 1.93311 -0.00071 0.00000 -0.00467 -0.00468 1.92843 A6 1.92243 -0.00042 0.00000 -0.00204 -0.00205 1.92039 A7 1.94184 0.00046 0.00000 0.00004 0.00002 1.94186 A8 1.98044 -0.00166 0.00000 -0.01084 -0.01085 1.96959 A9 1.93942 -0.00026 0.00000 -0.00252 -0.00251 1.93691 A10 1.89108 0.00028 0.00000 0.00066 0.00062 1.89170 A11 1.86917 0.00008 0.00000 0.00810 0.00809 1.87726 A12 1.83558 0.00122 0.00000 0.00593 0.00590 1.84147 A13 1.92530 0.00026 0.00000 0.00014 0.00011 1.92541 A14 1.95735 -0.00159 0.00000 -0.01035 -0.01036 1.94700 A15 1.93255 0.00047 0.00000 0.00240 0.00240 1.93495 A16 1.93490 0.00037 0.00000 -0.00019 -0.00021 1.93468 A17 1.86331 0.00005 0.00000 0.00693 0.00692 1.87023 A18 1.84679 0.00054 0.00000 0.00203 0.00203 1.84882 A19 2.06355 0.00039 0.00000 0.00159 0.00159 2.06514 A20 2.11447 -0.00146 0.00000 -0.00620 -0.00620 2.10826 A21 2.07377 0.00106 0.00000 0.00580 0.00580 2.07956 A22 1.94932 -0.00058 0.00000 -0.00368 -0.00369 1.94563 A23 1.94558 -0.00019 0.00000 -0.00074 -0.00074 1.94483 A24 1.94115 -0.00091 0.00000 -0.00583 -0.00584 1.93531 A25 1.89595 0.00053 0.00000 0.00381 0.00381 1.89976 A26 1.86009 0.00063 0.00000 0.00303 0.00301 1.86311 A27 1.86772 0.00063 0.00000 0.00406 0.00406 1.87178 A28 1.87863 -0.00304 0.00000 -0.01195 -0.01195 1.86668 A29 1.75165 -0.00085 0.00000 -0.00515 -0.00515 1.74650 A30 1.90970 -0.00308 0.00000 -0.01210 -0.01210 1.89760 A31 1.75620 -0.00086 0.00000 -0.00522 -0.00522 1.75097 D1 -1.01430 0.00016 0.00000 0.00284 0.00283 -1.01147 D2 1.12365 -0.00035 0.00000 -0.00426 -0.00427 1.11938 D3 -3.09539 -0.00008 0.00000 -0.00573 -0.00571 -3.10110 D4 -3.11357 0.00030 0.00000 0.00518 0.00517 -3.10839 D5 -0.97562 -0.00021 0.00000 -0.00192 -0.00193 -0.97754 D6 1.08853 0.00006 0.00000 -0.00338 -0.00337 1.08515 D7 1.06697 0.00026 0.00000 0.00454 0.00454 1.07151 D8 -3.07826 -0.00024 0.00000 -0.00256 -0.00256 -3.08083 D9 -1.01412 0.00002 0.00000 -0.00402 -0.00401 -1.01813 D10 1.07243 -0.00028 0.00000 0.00801 0.00800 1.08043 D11 -1.09351 0.00019 0.00000 0.01562 0.01561 -1.07791 D12 3.13118 0.00023 0.00000 0.01814 0.01814 -3.13387 D13 -3.04497 -0.00063 0.00000 0.00102 0.00103 -3.04394 D14 1.07228 -0.00015 0.00000 0.00864 0.00863 1.08091 D15 -0.98622 -0.00011 0.00000 0.01116 0.01116 -0.97506 D16 -1.05079 0.00018 0.00000 0.01347 0.01348 -1.03731 D17 3.06645 0.00066 0.00000 0.02108 0.02109 3.08754 D18 1.00796 0.00070 0.00000 0.02361 0.02362 1.03158 D19 1.31283 0.00041 0.00000 -0.00898 -0.00897 1.30386 D20 -0.81123 -0.00006 0.00000 -0.01273 -0.01271 -0.82394 D21 -2.82064 -0.00098 0.00000 -0.01984 -0.01987 -2.84050 D22 -0.52442 -0.00006 0.00000 0.00660 0.00660 -0.51781 D23 2.88694 -0.00017 0.00000 0.00066 0.00067 2.88761 D24 -2.68501 0.00049 0.00000 0.01412 0.01412 -2.67089 D25 0.72635 0.00038 0.00000 0.00818 0.00818 0.73453 D26 1.58437 -0.00005 0.00000 0.00492 0.00492 1.58929 D27 -1.28745 -0.00017 0.00000 -0.00102 -0.00102 -1.28847 D28 -1.48445 -0.00100 0.00000 -0.03035 -0.03036 -1.51482 D29 0.61175 -0.00039 0.00000 -0.02458 -0.02458 0.58717 D30 2.67391 0.00033 0.00000 -0.02045 -0.02045 2.65346 D31 -0.63248 0.00007 0.00000 0.00071 0.00071 -0.63177 D32 -2.75703 -0.00006 0.00000 -0.00107 -0.00106 -2.75809 D33 1.44326 -0.00012 0.00000 -0.00181 -0.00180 1.44146 D34 2.78042 0.00006 0.00000 -0.00461 -0.00462 2.77580 D35 0.65587 -0.00008 0.00000 -0.00639 -0.00639 0.64948 D36 -1.42702 -0.00013 0.00000 -0.00713 -0.00713 -1.43415 D37 -2.09933 0.00096 0.00000 0.10205 0.10205 -1.99728 D38 1.31870 -0.00110 0.00000 -0.11583 -0.11583 1.20287 Item Value Threshold Converged? Maximum Force 0.017883 0.000450 NO RMS Force 0.004073 0.000300 NO Maximum Displacement 0.208246 0.001800 NO RMS Displacement 0.049282 0.001200 NO Predicted change in Energy=-2.174344D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.162338 -2.666511 0.005059 2 6 0 -0.891946 -1.961768 -0.392127 3 1 0 -0.771006 -1.911248 -1.474865 4 1 0 -1.887009 -2.339139 -0.162386 5 6 0 -0.700588 -0.593652 0.226860 6 1 0 -0.785975 -0.635785 1.315040 7 6 0 0.647190 0.034719 -0.127053 8 1 0 0.724792 0.183597 -1.208538 9 6 0 1.777412 -0.781834 0.375456 10 1 0 1.627457 -1.370175 1.272493 11 6 0 3.155585 -0.550836 -0.113435 12 1 0 3.164608 -0.282893 -1.171161 13 1 0 3.782657 -1.430606 0.032387 14 1 0 3.628146 0.278373 0.426655 15 8 0 -1.688876 0.326902 -0.248681 16 8 0 -2.919455 -0.005592 0.406703 17 1 0 -3.439998 -0.295356 -0.349625 18 8 0 0.788137 1.326122 0.490167 19 8 0 0.207310 2.313038 -0.370527 20 1 0 -0.729125 2.079766 -0.294795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089379 0.000000 3 H 1.769484 1.090642 0.000000 4 H 1.763434 1.088734 1.775149 0.000000 5 C 2.153056 1.513771 2.153342 2.146120 0.000000 6 H 2.495761 2.164227 3.067670 2.509278 1.092338 7 C 2.823018 2.534790 2.759468 3.472552 1.528597 8 H 3.222255 2.807660 2.587801 3.778906 2.167069 9 C 2.729804 3.017764 3.345698 4.017767 2.489574 10 H 2.547595 3.077065 3.686917 3.917810 2.667607 11 C 3.936843 4.295451 4.372908 5.350530 3.871395 12 H 4.258368 4.458827 4.269992 5.546585 4.121986 13 H 4.134150 4.723797 4.820651 5.745301 4.564843 14 H 4.818491 5.110760 5.269038 6.133130 4.420214 15 O 3.369750 2.427691 2.712070 2.674785 1.431877 16 O 3.852726 2.928404 3.433315 2.614431 2.302505 17 H 4.060940 3.044882 3.316743 2.573691 2.815260 18 O 4.132777 3.796226 4.095465 4.584361 2.443596 19 O 5.007356 4.413932 4.474512 5.106099 3.103224 20 H 4.789395 4.045983 4.162032 4.570005 2.723987 6 7 8 9 10 6 H 0.000000 7 C 2.140834 0.000000 8 H 3.053236 1.094439 0.000000 9 C 2.734064 1.482119 2.132863 0.000000 10 H 2.523053 2.212098 3.063417 1.083192 0.000000 11 C 4.193287 2.575870 2.765393 1.480451 2.219749 12 H 4.681115 2.743799 2.484293 2.136651 3.084876 13 H 4.811376 3.464643 3.673702 2.135324 2.487248 14 H 4.594495 3.041720 3.333513 2.133514 2.726887 15 O 2.046269 2.357407 2.601471 3.692424 4.023941 16 O 2.402906 3.606588 3.990655 4.760682 4.825566 17 H 3.151324 4.106531 4.279323 5.289969 5.428223 18 O 2.647135 1.438244 2.048163 2.331374 2.930275 19 O 3.538829 2.333133 2.346182 3.549640 4.275791 20 H 3.157375 2.470748 2.558174 3.862735 4.462282 11 12 13 14 15 11 C 0.000000 12 H 1.091174 0.000000 13 H 1.090173 1.774192 0.000000 14 H 1.096631 1.755820 1.760662 0.000000 15 O 4.925192 4.977863 5.753738 5.359959 0.000000 16 O 6.121597 6.291452 6.862149 6.553787 1.433320 17 H 6.604754 6.655516 7.321303 7.133754 1.861135 18 O 3.080928 3.316105 4.095883 3.027782 2.771268 19 O 4.118276 4.015654 5.192332 4.059246 2.748656 20 H 4.695096 4.638030 5.725900 4.769834 1.998945 16 17 18 19 20 16 O 0.000000 17 H 0.962788 0.000000 18 O 3.940389 4.605602 0.000000 19 O 3.969483 4.484085 1.432535 0.000000 20 H 3.104572 3.604587 1.867144 0.968020 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 0.189432 -2.667235 -0.008533 2 6 0 0.912193 -1.957190 0.391715 3 1 0 0.789997 -1.911649 1.474532 4 1 0 1.910876 -2.324517 0.161397 5 6 0 0.708635 -0.588708 -0.222551 6 1 0 0.795207 -0.626173 -1.310808 7 6 0 -0.645161 0.025900 0.132560 8 1 0 -0.724931 0.170200 1.214507 9 6 0 -1.767407 -0.799282 -0.373716 10 1 0 -1.611354 -1.383011 -1.272723 11 6 0 -3.148018 -0.582790 0.114936 12 1 0 -3.160297 -0.318710 1.173601 13 1 0 -3.766813 -1.467799 -0.034493 14 1 0 -3.627838 0.243930 -0.422564 15 8 0 1.688010 0.339252 0.257017 16 8 0 2.922095 0.020496 -0.398601 17 1 0 3.444743 -0.267131 0.357092 18 8 0 -0.797602 1.318133 -0.480173 19 8 0 -0.226568 2.307310 0.384469 20 1 0 0.712042 2.082985 0.308627 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2507890 1.1191176 0.8019601 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 501.6433157505 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 501.6320632971 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000908 0.000658 -0.005833 Ang= 0.68 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) = -497.835756466 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000421436 -0.000115720 -0.000244267 2 6 -0.000005059 -0.001049388 0.000129998 3 1 0.000072427 -0.000057628 -0.000076530 4 1 0.000180258 -0.000567811 -0.000098545 5 6 0.000508575 0.002438472 -0.002535697 6 1 0.000083980 0.000202221 0.000122274 7 6 0.002176633 0.000795980 0.004128440 8 1 -0.000011260 -0.000161558 -0.000372366 9 6 0.001052195 -0.001341375 -0.000199619 10 1 -0.000031726 -0.000180937 -0.000095117 11 6 0.000195594 -0.000299630 0.000125386 12 1 0.000064283 0.000004777 0.000002468 13 1 0.000249651 0.000205479 -0.000026508 14 1 0.000149581 0.000117364 -0.000093018 15 8 -0.002517970 -0.003303521 0.005733151 16 8 0.002754638 0.002844910 -0.005896478 17 1 -0.001687316 -0.000250147 0.001725353 18 8 -0.001799969 0.001104244 -0.005305903 19 8 0.000086146 -0.003410373 0.003129931 20 1 -0.001099225 0.003024643 -0.000152953 ------------------------------------------------------------------- Cartesian Forces: Max 0.005896478 RMS 0.001876157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007612934 RMS 0.001453278 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= -1.84D-03 DEPred=-2.17D-03 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 5.0454D-01 5.9861D-01 Trust test= 8.47D-01 RLast= 2.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00427 0.00513 0.00654 0.00863 Eigenvalues --- 0.00886 0.00976 0.01044 0.01112 0.04136 Eigenvalues --- 0.04775 0.04841 0.05475 0.05649 0.05713 Eigenvalues --- 0.07164 0.07339 0.07549 0.08220 0.15405 Eigenvalues --- 0.15557 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16193 0.16619 0.17512 Eigenvalues --- 0.19549 0.19691 0.21959 0.23029 0.25004 Eigenvalues --- 0.28667 0.30217 0.32883 0.33332 0.33495 Eigenvalues --- 0.33812 0.34000 0.34020 0.34059 0.34144 Eigenvalues --- 0.34259 0.34533 0.35009 0.36158 0.37540 Eigenvalues --- 0.38153 0.39548 0.51649 0.52230 RFO step: Lambda=-1.95362996D-03 EMin= 2.29821220D-03 Quartic linear search produced a step of -0.11845. Iteration 1 RMS(Cart)= 0.05577496 RMS(Int)= 0.01770677 Iteration 2 RMS(Cart)= 0.02937728 RMS(Int)= 0.00251171 Iteration 3 RMS(Cart)= 0.00238960 RMS(Int)= 0.00000946 Iteration 4 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000726 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05863 -0.00030 0.00128 -0.00771 -0.00643 2.05220 R2 2.06101 0.00008 0.00133 -0.00698 -0.00565 2.05536 R3 2.05741 0.00001 0.00132 -0.00712 -0.00580 2.05161 R4 2.86061 0.00176 0.00265 -0.00912 -0.00648 2.85414 R5 2.06422 0.00011 0.00106 -0.00548 -0.00442 2.05980 R6 2.88863 0.00059 0.00307 -0.01483 -0.01175 2.87688 R7 2.70586 0.00003 0.00291 -0.01570 -0.01280 2.69306 R8 2.06819 0.00034 0.00098 -0.00441 -0.00343 2.06476 R9 2.80080 0.00201 0.00234 -0.00732 -0.00497 2.79583 R10 2.71789 -0.00063 0.00316 -0.01859 -0.01543 2.70245 R11 2.04694 0.00002 0.00122 -0.00657 -0.00535 2.04159 R12 2.79765 0.00061 0.00233 -0.01099 -0.00866 2.78898 R13 2.06202 0.00000 0.00135 -0.00732 -0.00597 2.05605 R14 2.06013 -0.00003 0.00146 -0.00796 -0.00650 2.05363 R15 2.07233 0.00011 0.00149 -0.00777 -0.00628 2.06605 R16 2.70858 -0.00343 0.00560 -0.03856 -0.03296 2.67562 R17 1.81941 -0.00037 0.00266 -0.01503 -0.01237 1.80704 R18 2.70710 -0.00165 0.00562 -0.03441 -0.02879 2.67831 R19 1.82929 0.00032 0.00257 -0.01337 -0.01080 1.81849 A1 1.89405 -0.00020 -0.00038 0.00042 0.00003 1.89409 A2 1.88699 -0.00059 -0.00059 -0.00015 -0.00074 1.88625 A3 1.92936 0.00039 0.00060 -0.00140 -0.00081 1.92855 A4 1.90381 -0.00023 -0.00047 0.00190 0.00143 1.90524 A5 1.92843 -0.00013 0.00055 -0.00367 -0.00312 1.92531 A6 1.92039 0.00073 0.00024 0.00299 0.00324 1.92362 A7 1.94186 -0.00015 0.00000 0.00092 0.00090 1.94276 A8 1.96959 0.00042 0.00129 -0.00506 -0.00377 1.96582 A9 1.93691 0.00060 0.00030 0.00236 0.00264 1.93955 A10 1.89170 -0.00011 -0.00007 -0.00192 -0.00199 1.88971 A11 1.87726 0.00004 -0.00096 0.00487 0.00391 1.88117 A12 1.84147 -0.00086 -0.00070 -0.00088 -0.00157 1.83990 A13 1.92541 -0.00060 -0.00001 -0.00854 -0.00856 1.91685 A14 1.94700 0.00122 0.00123 0.00177 0.00298 1.94997 A15 1.93495 -0.00092 -0.00028 -0.00023 -0.00056 1.93439 A16 1.93468 -0.00052 0.00003 -0.00348 -0.00346 1.93122 A17 1.87023 0.00009 -0.00082 0.00076 -0.00007 1.87016 A18 1.84882 0.00073 -0.00024 0.01043 0.01017 1.85899 A19 2.06514 -0.00001 -0.00019 0.00084 0.00065 2.06579 A20 2.10826 0.00005 0.00073 -0.00386 -0.00312 2.10514 A21 2.07956 -0.00004 -0.00069 0.00338 0.00269 2.08226 A22 1.94563 -0.00003 0.00044 -0.00263 -0.00219 1.94344 A23 1.94483 0.00041 0.00009 0.00205 0.00214 1.94697 A24 1.93531 0.00013 0.00069 -0.00322 -0.00253 1.93278 A25 1.89976 -0.00015 -0.00045 0.00187 0.00142 1.90119 A26 1.86311 -0.00015 -0.00036 0.00063 0.00027 1.86337 A27 1.87178 -0.00024 -0.00048 0.00145 0.00097 1.87276 A28 1.86668 0.00761 0.00142 0.01933 0.02075 1.88743 A29 1.74650 0.00436 0.00061 0.02075 0.02136 1.76787 A30 1.89760 0.00618 0.00143 0.01416 0.01559 1.91320 A31 1.75097 0.00476 0.00062 0.02294 0.02356 1.77453 D1 -1.01147 0.00007 -0.00034 0.00170 0.00137 -1.01010 D2 1.11938 0.00012 0.00051 -0.00378 -0.00327 1.11611 D3 -3.10110 -0.00028 0.00068 -0.00663 -0.00595 -3.10706 D4 -3.10839 0.00016 -0.00061 0.00448 0.00387 -3.10452 D5 -0.97754 0.00020 0.00023 -0.00100 -0.00077 -0.97831 D6 1.08515 -0.00020 0.00040 -0.00385 -0.00346 1.08170 D7 1.07151 0.00006 -0.00054 0.00254 0.00200 1.07351 D8 -3.08083 0.00010 0.00030 -0.00295 -0.00264 -3.08347 D9 -1.01813 -0.00030 0.00047 -0.00580 -0.00532 -1.02345 D10 1.08043 0.00039 -0.00095 0.01864 0.01769 1.09812 D11 -1.07791 0.00063 -0.00185 0.02803 0.02618 -1.05173 D12 -3.13387 -0.00046 -0.00215 0.01400 0.01186 -3.12201 D13 -3.04394 0.00040 -0.00012 0.01497 0.01485 -3.02909 D14 1.08091 0.00064 -0.00102 0.02437 0.02334 1.10425 D15 -0.97506 -0.00045 -0.00132 0.01034 0.00903 -0.96603 D16 -1.03731 -0.00003 -0.00160 0.01926 0.01765 -1.01965 D17 3.08754 0.00022 -0.00250 0.02865 0.02615 3.11369 D18 1.03158 -0.00088 -0.00280 0.01462 0.01183 1.04341 D19 1.30386 0.00015 0.00106 0.00796 0.00903 1.31288 D20 -0.82394 -0.00005 0.00151 0.00222 0.00372 -0.82022 D21 -2.84050 0.00047 0.00235 0.00261 0.00497 -2.83554 D22 -0.51781 -0.00003 -0.00078 0.00537 0.00457 -0.51324 D23 2.88761 -0.00001 -0.00008 0.00328 0.00319 2.89080 D24 -2.67089 0.00025 -0.00167 0.01766 0.01598 -2.65491 D25 0.73453 0.00028 -0.00097 0.01557 0.01460 0.74913 D26 1.58929 0.00000 -0.00058 0.01265 0.01209 1.60138 D27 -1.28847 0.00003 0.00012 0.01056 0.01070 -1.27777 D28 -1.51482 0.00186 0.00360 0.06419 0.06779 -1.44702 D29 0.58717 0.00065 0.00291 0.05412 0.05702 0.64419 D30 2.65346 0.00046 0.00242 0.05573 0.05815 2.71161 D31 -0.63177 -0.00001 -0.00008 -0.00477 -0.00486 -0.63663 D32 -2.75809 -0.00008 0.00013 -0.00677 -0.00665 -2.76474 D33 1.44146 -0.00013 0.00021 -0.00782 -0.00760 1.43386 D34 2.77580 0.00001 0.00055 -0.00649 -0.00594 2.76985 D35 0.64948 -0.00006 0.00076 -0.00849 -0.00773 0.64174 D36 -1.43415 -0.00011 0.00084 -0.00953 -0.00869 -1.44284 D37 -1.99728 -0.00015 -0.01209 0.04656 0.03447 -1.96281 D38 1.20287 0.00336 0.01372 0.33959 0.35331 1.55618 Item Value Threshold Converged? Maximum Force 0.007613 0.000450 NO RMS Force 0.001453 0.000300 NO Maximum Displacement 0.503938 0.001800 NO RMS Displacement 0.077878 0.001200 NO Predicted change in Energy=-1.172660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.148280 -2.662961 0.060963 2 6 0 -0.874985 -1.977733 -0.365303 3 1 0 -0.739903 -1.958116 -1.444356 4 1 0 -1.867324 -2.354409 -0.137178 5 6 0 -0.697292 -0.592846 0.210591 6 1 0 -0.792482 -0.600113 1.296400 7 6 0 0.648941 0.021822 -0.146439 8 1 0 0.723688 0.147022 -1.229288 9 6 0 1.774777 -0.791248 0.363750 10 1 0 1.622857 -1.371697 1.262183 11 6 0 3.148406 -0.564147 -0.125894 12 1 0 3.154905 -0.310051 -1.183801 13 1 0 3.777490 -1.436270 0.031080 14 1 0 3.614359 0.272147 0.402139 15 8 0 -1.673808 0.307463 -0.305924 16 8 0 -2.909552 0.027453 0.325932 17 1 0 -3.420572 -0.315524 -0.405932 18 8 0 0.786775 1.319427 0.438662 19 8 0 0.146945 2.281794 -0.381832 20 1 0 -0.747971 2.275111 -0.028123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085975 0.000000 3 H 1.764315 1.087652 0.000000 4 H 1.757720 1.085663 1.771113 0.000000 5 C 2.146900 1.510344 2.145839 2.143134 0.000000 6 H 2.489306 2.160070 3.059196 2.507586 1.089998 7 C 2.808316 2.523583 2.744746 3.460947 1.522377 8 H 3.212645 2.795856 2.572929 3.763404 2.154030 9 C 2.700581 2.993410 3.309750 3.994910 2.484743 10 H 2.499444 3.042237 3.640312 3.886554 2.663747 11 C 3.912554 4.271208 4.335948 5.325666 3.860498 12 H 4.242246 4.437467 4.237161 5.522464 4.106546 13 H 4.113068 4.700620 4.780803 5.721470 4.557111 14 H 4.784215 5.079876 5.229074 6.102336 4.401731 15 O 3.359354 2.421521 2.702046 2.674226 1.425106 16 O 3.864344 2.939053 3.432750 2.640828 2.300471 17 H 4.054177 3.040493 3.310954 2.577181 2.805933 18 O 4.108090 3.778766 4.076615 4.568688 2.431309 19 O 4.973311 4.380431 4.460077 5.060782 3.054056 20 H 4.975151 4.268080 4.463854 4.764169 2.878321 6 7 8 9 10 6 H 0.000000 7 C 2.132204 0.000000 8 H 3.039093 1.092623 0.000000 9 C 2.738100 1.479487 2.126714 0.000000 10 H 2.535819 2.207855 3.053267 1.080361 0.000000 11 C 4.189847 2.567315 2.757263 1.475867 2.214992 12 H 4.670910 2.732419 2.474227 2.128665 3.075239 13 H 4.815064 3.456206 3.663475 2.130160 2.482383 14 H 4.580479 3.026103 3.321624 2.125169 2.721760 15 O 2.041537 2.345675 2.574166 3.680811 4.018275 16 O 2.411976 3.589713 3.953915 4.755485 4.834968 17 H 3.144166 4.091708 4.250500 5.273554 5.416113 18 O 2.629526 1.430077 2.039747 2.331675 2.935876 19 O 3.464733 2.326990 2.368135 3.556588 4.269554 20 H 3.165953 2.653804 2.852602 3.990035 4.537061 11 12 13 14 15 11 C 0.000000 12 H 1.088014 0.000000 13 H 1.086732 1.769722 0.000000 14 H 1.093306 1.750787 1.755843 0.000000 15 O 4.903658 4.946560 5.733308 5.335476 0.000000 16 O 6.103523 6.258661 6.851711 6.528942 1.415878 17 H 6.579643 6.621329 7.297886 7.105532 1.857228 18 O 3.073089 3.300852 4.087097 3.015520 2.762779 19 O 4.144110 4.050757 5.212998 4.083656 2.686799 20 H 4.822105 4.821939 5.853004 4.819431 2.192256 16 17 18 19 20 16 O 0.000000 17 H 0.956242 0.000000 18 O 3.917236 4.592186 0.000000 19 O 3.863309 4.412914 1.417301 0.000000 20 H 3.138432 3.741246 1.867261 0.962305 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 0.119271 -2.660907 -0.078760 2 6 0 0.855970 -1.983644 0.343059 3 1 0 0.728151 -1.963158 1.422979 4 1 0 1.842748 -2.370701 0.108285 5 6 0 0.689219 -0.596651 -0.231036 6 1 0 0.777237 -0.604361 -1.317447 7 6 0 -0.648060 0.032070 0.135060 8 1 0 -0.714405 0.157491 1.218430 9 6 0 -1.785763 -0.768752 -0.368132 10 1 0 -1.645875 -1.350310 -1.267800 11 6 0 -3.153680 -0.527355 0.130578 12 1 0 -3.150578 -0.273757 1.188620 13 1 0 -3.792989 -1.392678 -0.022676 14 1 0 -3.614174 0.314107 -0.394020 15 8 0 1.678579 0.292985 0.279495 16 8 0 2.907133 0.000218 -0.360547 17 1 0 3.419253 -0.348539 0.367808 18 8 0 -0.775941 1.331368 -0.448542 19 8 0 -0.120599 2.286469 0.368190 20 1 0 0.771869 2.270483 0.008639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2704744 1.1321543 0.8072047 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 503.6407364970 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 503.6294752664 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.87D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.002817 -0.000745 0.010382 Ang= -1.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.834791611 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 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 0.000943607 -0.001897470 0.000505681 2 6 -0.000137380 -0.001179886 0.000402506 3 1 0.000139278 -0.000227565 -0.002093994 4 1 -0.001941917 -0.001194604 0.000252393 5 6 -0.000929818 0.000442157 -0.001632940 6 1 -0.000265007 -0.000281116 0.002265022 7 6 -0.002032627 0.000585615 -0.000268677 8 1 0.000100669 0.000012980 -0.002020724 9 6 0.000448670 -0.000143177 0.000327787 10 1 -0.000221536 -0.001236462 0.001466653 11 6 0.000359520 -0.000395735 0.000162711 12 1 0.000326800 0.000502075 -0.002085912 13 1 0.001629828 -0.001551645 0.000250160 14 1 0.001405834 0.001829666 0.000848281 15 8 0.002153773 0.002575926 -0.000286946 16 8 -0.002177127 0.000263617 0.005586281 17 1 -0.004150036 -0.002438217 -0.003921338 18 8 0.003817873 0.000386162 0.003525127 19 8 0.003043235 0.005713744 -0.001533477 20 1 -0.002513641 -0.001766067 -0.001748593 ------------------------------------------------------------------- Cartesian Forces: Max 0.005713744 RMS 0.001931139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007470208 RMS 0.002195029 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= 9.65D-04 DEPred=-1.17D-03 R=-8.23D-01 Trust test=-8.23D-01 RLast= 3.83D-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 -0.69561. Iteration 1 RMS(Cart)= 0.04435729 RMS(Int)= 0.00722047 Iteration 2 RMS(Cart)= 0.01089157 RMS(Int)= 0.00033534 Iteration 3 RMS(Cart)= 0.00036612 RMS(Int)= 0.00000157 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05220 0.00203 0.00447 0.00000 0.00447 2.05667 R2 2.05536 0.00209 0.00393 0.00000 0.00393 2.05929 R3 2.05161 0.00224 0.00404 0.00000 0.00404 2.05564 R4 2.85414 0.00460 0.00450 0.00000 0.00450 2.85864 R5 2.05980 0.00228 0.00308 0.00000 0.00308 2.06287 R6 2.87688 0.00747 0.00818 0.00000 0.00818 2.88505 R7 2.69306 0.00261 0.00890 0.00000 0.00890 2.70196 R8 2.06476 0.00201 0.00239 0.00000 0.00239 2.06714 R9 2.79583 0.00389 0.00346 0.00000 0.00346 2.79929 R10 2.70245 0.00445 0.01074 0.00000 0.01074 2.71319 R11 2.04159 0.00192 0.00372 0.00000 0.00372 2.04531 R12 2.78898 0.00380 0.00603 0.00000 0.00603 2.79501 R13 2.05605 0.00215 0.00415 0.00000 0.00415 2.06020 R14 2.05363 0.00222 0.00452 0.00000 0.00452 2.05815 R15 2.06605 0.00241 0.00437 0.00000 0.00437 2.07042 R16 2.67562 0.00670 0.02293 0.00000 0.02293 2.69855 R17 1.80704 0.00609 0.00860 0.00000 0.00860 1.81564 R18 2.67831 0.00434 0.02003 0.00000 0.02003 2.69834 R19 1.81849 0.00171 0.00751 0.00000 0.00751 1.82600 A1 1.89409 -0.00047 -0.00002 0.00000 -0.00002 1.89406 A2 1.88625 -0.00071 0.00052 0.00000 0.00052 1.88677 A3 1.92855 0.00098 0.00056 0.00000 0.00056 1.92911 A4 1.90524 -0.00040 -0.00099 0.00000 -0.00099 1.90424 A5 1.92531 0.00013 0.00217 0.00000 0.00217 1.92748 A6 1.92362 0.00042 -0.00225 0.00000 -0.00225 1.92137 A7 1.94276 0.00034 -0.00063 0.00000 -0.00062 1.94214 A8 1.96582 -0.00101 0.00262 0.00000 0.00262 1.96844 A9 1.93955 -0.00135 -0.00184 0.00000 -0.00184 1.93772 A10 1.88971 -0.00039 0.00138 0.00000 0.00138 1.89110 A11 1.88117 -0.00090 -0.00272 0.00000 -0.00272 1.87845 A12 1.83990 0.00346 0.00109 0.00000 0.00109 1.84099 A13 1.91685 0.00037 0.00595 0.00000 0.00596 1.92280 A14 1.94997 -0.00169 -0.00207 0.00000 -0.00207 1.94791 A15 1.93439 0.00423 0.00039 0.00000 0.00040 1.93478 A16 1.93122 0.00037 0.00241 0.00000 0.00241 1.93363 A17 1.87016 -0.00097 0.00005 0.00000 0.00005 1.87021 A18 1.85899 -0.00229 -0.00708 0.00000 -0.00707 1.85192 A19 2.06579 -0.00025 -0.00046 0.00000 -0.00046 2.06534 A20 2.10514 0.00071 0.00217 0.00000 0.00217 2.10731 A21 2.08226 -0.00044 -0.00187 0.00000 -0.00187 2.08038 A22 1.94344 0.00023 0.00152 0.00000 0.00152 1.94497 A23 1.94697 0.00040 -0.00149 0.00000 -0.00149 1.94548 A24 1.93278 0.00054 0.00176 0.00000 0.00176 1.93454 A25 1.90119 -0.00035 -0.00099 0.00000 -0.00099 1.90020 A26 1.86337 -0.00043 -0.00018 0.00000 -0.00018 1.86319 A27 1.87276 -0.00047 -0.00068 0.00000 -0.00068 1.87208 A28 1.88743 -0.00008 -0.01443 0.00000 -0.01443 1.87299 A29 1.76787 0.00214 -0.01486 0.00000 -0.01486 1.75301 A30 1.91320 0.00126 -0.01085 0.00000 -0.01085 1.90235 A31 1.77453 0.00112 -0.01639 0.00000 -0.01639 1.75814 D1 -1.01010 -0.00022 -0.00095 0.00000 -0.00095 -1.01105 D2 1.11611 -0.00121 0.00227 0.00000 0.00227 1.11839 D3 -3.10706 0.00161 0.00414 0.00000 0.00414 -3.10292 D4 -3.10452 -0.00035 -0.00269 0.00000 -0.00269 -3.10722 D5 -0.97831 -0.00133 0.00054 0.00000 0.00054 -0.97778 D6 1.08170 0.00148 0.00240 0.00000 0.00240 1.08410 D7 1.07351 -0.00021 -0.00139 0.00000 -0.00139 1.07212 D8 -3.08347 -0.00119 0.00184 0.00000 0.00184 -3.08163 D9 -1.02345 0.00162 0.00370 0.00000 0.00370 -1.01975 D10 1.09812 -0.00082 -0.01230 0.00000 -0.01230 1.08582 D11 -1.05173 -0.00038 -0.01821 0.00000 -0.01821 -1.06994 D12 -3.12201 0.00080 -0.00825 0.00000 -0.00825 -3.13026 D13 -3.02909 -0.00135 -0.01033 0.00000 -0.01033 -3.03942 D14 1.10425 -0.00091 -0.01624 0.00000 -0.01624 1.08801 D15 -0.96603 0.00028 -0.00628 0.00000 -0.00628 -0.97231 D16 -1.01965 -0.00085 -0.01228 0.00000 -0.01228 -1.03193 D17 3.11369 -0.00041 -0.01819 0.00000 -0.01819 3.09550 D18 1.04341 0.00077 -0.00823 0.00000 -0.00823 1.03518 D19 1.31288 -0.00114 -0.00628 0.00000 -0.00628 1.30660 D20 -0.82022 -0.00012 -0.00259 0.00000 -0.00259 -0.82281 D21 -2.83554 -0.00094 -0.00345 0.00000 -0.00345 -2.83899 D22 -0.51324 -0.00098 -0.00318 0.00000 -0.00318 -0.51642 D23 2.89080 -0.00098 -0.00222 0.00000 -0.00221 2.88858 D24 -2.65491 -0.00052 -0.01112 0.00000 -0.01112 -2.66603 D25 0.74913 -0.00052 -0.01015 0.00000 -0.01015 0.73898 D26 1.60138 0.00174 -0.00841 0.00000 -0.00841 1.59297 D27 -1.27777 0.00174 -0.00745 0.00000 -0.00745 -1.28522 D28 -1.44702 -0.00429 -0.04716 0.00000 -0.04716 -1.49418 D29 0.64419 -0.00202 -0.03966 0.00000 -0.03966 0.60453 D30 2.71161 -0.00325 -0.04045 0.00000 -0.04045 2.67116 D31 -0.63663 -0.00004 0.00338 0.00000 0.00338 -0.63325 D32 -2.76474 -0.00004 0.00462 0.00000 0.00462 -2.76011 D33 1.43386 -0.00007 0.00529 0.00000 0.00529 1.43915 D34 2.76985 -0.00007 0.00413 0.00000 0.00414 2.77399 D35 0.64174 -0.00007 0.00538 0.00000 0.00538 0.64712 D36 -1.44284 -0.00010 0.00604 0.00000 0.00604 -1.43680 D37 -1.96281 0.00019 -0.02398 0.00000 -0.02398 -1.98678 D38 1.55618 -0.00540 -0.24577 0.00000 -0.24577 1.31042 Item Value Threshold Converged? Maximum Force 0.007470 0.000450 NO RMS Force 0.002195 0.000300 NO Maximum Displacement 0.342710 0.001800 NO RMS Displacement 0.053780 0.001200 NO Predicted change in Energy=-6.547044D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.157958 -2.665380 0.022043 2 6 0 -0.886453 -1.966286 -0.384223 3 1 0 -0.761052 -1.925315 -1.465939 4 1 0 -1.880842 -2.343112 -0.155096 5 6 0 -0.698957 -0.592926 0.221643 6 1 0 -0.787473 -0.624322 1.309221 7 6 0 0.648586 0.030835 -0.133149 8 1 0 0.725489 0.172394 -1.215107 9 6 0 1.777177 -0.784963 0.371886 10 1 0 1.626353 -1.370786 1.269384 11 6 0 3.154087 -0.555598 -0.117110 12 1 0 3.162529 -0.291956 -1.174930 13 1 0 3.781499 -1.433229 0.032259 14 1 0 3.624826 0.275694 0.419305 15 8 0 -1.683366 0.321878 -0.266666 16 8 0 -2.915844 0.006002 0.381744 17 1 0 -3.433349 -0.300166 -0.367641 18 8 0 0.788897 1.324217 0.474205 19 8 0 0.190017 2.303788 -0.374720 20 1 0 -0.747191 2.136353 -0.209478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088343 0.000000 3 H 1.767911 1.089732 0.000000 4 H 1.761694 1.087799 1.773921 0.000000 5 C 2.151182 1.512728 2.151058 2.145213 0.000000 6 H 2.493799 2.162964 3.065093 2.508768 1.091626 7 C 2.818540 2.531378 2.754983 3.469022 1.526704 8 H 3.219313 2.804047 2.583235 3.774170 2.163102 9 C 2.720865 3.010341 3.334758 4.010816 2.488109 10 H 2.532903 3.066469 3.672765 3.908322 2.666438 11 C 3.929399 4.288048 4.361625 5.342954 3.868086 12 H 4.253412 4.452287 4.259934 5.539215 4.117290 13 H 4.127665 4.716713 4.808484 5.738040 4.562506 14 H 4.808033 5.101349 5.256853 6.123762 4.414597 15 O 3.366590 2.425816 2.709021 2.674624 1.429816 16 O 3.856372 2.931732 3.433227 2.622549 2.301942 17 H 4.058852 3.043503 3.314896 2.574700 2.812449 18 O 4.125271 3.790924 4.089738 4.579610 2.439863 19 O 4.997113 4.403681 4.469967 5.092187 3.088183 20 H 4.843287 4.108719 4.251592 4.621009 2.763540 6 7 8 9 10 6 H 0.000000 7 C 2.138206 0.000000 8 H 3.048941 1.093886 0.000000 9 C 2.735294 1.481318 2.130992 0.000000 10 H 2.526925 2.210807 3.060336 1.082331 0.000000 11 C 4.192259 2.573265 2.762907 1.479055 2.218302 12 H 4.678033 2.740331 2.481210 2.134220 3.081944 13 H 4.812532 3.462079 3.670579 2.133753 2.485765 14 H 4.590246 3.036966 3.329884 2.130973 2.725330 15 O 2.044832 2.353834 2.593158 3.688930 4.022288 16 O 2.405719 3.601512 3.979563 4.759219 4.828561 17 H 3.149223 4.102041 4.270532 5.285027 5.424635 18 O 2.641780 1.435758 2.045602 2.331481 2.932009 19 O 3.516387 2.331300 2.352832 3.552025 4.274182 20 H 3.151094 2.527296 2.652773 3.904420 4.485617 11 12 13 14 15 11 C 0.000000 12 H 1.090212 0.000000 13 H 1.089126 1.772832 0.000000 14 H 1.095619 1.754289 1.759195 0.000000 15 O 4.918666 4.968344 5.747565 5.352531 0.000000 16 O 6.116233 6.281611 6.859149 6.546335 1.428011 17 H 6.597145 6.645103 7.314218 7.125218 1.859993 18 O 3.078551 3.311463 4.093225 3.024054 2.768693 19 O 4.126519 4.026668 5.199007 4.067131 2.729324 20 H 4.740790 4.702626 5.771428 4.792906 2.042551 16 17 18 19 20 16 O 0.000000 17 H 0.960796 0.000000 18 O 3.933363 4.601596 0.000000 19 O 3.936804 4.461996 1.427898 0.000000 20 H 3.096933 3.630026 1.867231 0.966280 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 0.167033 -2.665759 -0.029782 2 6 0 0.894338 -1.965768 0.377072 3 1 0 0.770528 -1.927797 1.459082 4 1 0 1.889347 -2.339426 0.145460 5 6 0 0.702306 -0.591411 -0.225100 6 1 0 0.789198 -0.619890 -1.312889 7 6 0 -0.646301 0.027946 0.133339 8 1 0 -0.721876 0.166632 1.215763 9 6 0 -1.773550 -0.789549 -0.371947 10 1 0 -1.622606 -1.372757 -1.271127 11 6 0 -3.150285 -0.564993 0.119766 12 1 0 -3.157756 -0.303989 1.178247 13 1 0 -3.775638 -1.443891 -0.030794 14 1 0 -3.624034 0.266387 -0.413854 15 8 0 1.685089 0.324754 0.263932 16 8 0 2.917369 0.013704 -0.387183 17 1 0 3.436847 -0.292960 0.360632 18 8 0 -0.790942 1.322453 -0.470592 19 8 0 -0.193289 2.301487 0.379817 20 1 0 0.744092 2.136911 0.212696 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2569666 1.1231493 0.8035452 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 502.2636570610 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 = 502.2524006664 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.88D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000824 -0.000253 0.003353 Ang= -0.40 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.002001 0.000500 -0.007026 Ang= 0.84 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.836059175 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000007862 -0.000639288 -0.000025737 2 6 -0.000088166 -0.001057704 0.000193281 3 1 0.000089323 -0.000096371 -0.000684291 4 1 -0.000466184 -0.000766533 0.000009972 5 6 0.000281501 0.001743161 -0.002236312 6 1 -0.000033432 0.000046214 0.000761930 7 6 0.000987806 0.000739909 0.002659478 8 1 -0.000022114 -0.000057075 -0.000825472 9 6 0.000846802 -0.001017542 -0.000001967 10 1 -0.000074876 -0.000515094 0.000383161 11 6 0.000236330 -0.000325289 0.000138567 12 1 0.000142677 0.000161337 -0.000627893 13 1 0.000665836 -0.000327807 0.000053475 14 1 0.000532887 0.000631771 0.000196728 15 8 -0.001322606 -0.001087711 0.004101993 16 8 0.001347430 0.001848223 -0.002428646 17 1 -0.002424680 -0.000816958 -0.000002915 18 8 -0.000324914 0.000985646 -0.002881230 19 8 0.000968818 -0.000500438 0.002382446 20 1 -0.001334574 0.001051549 -0.001166568 ------------------------------------------------------------------- Cartesian Forces: Max 0.004101993 RMS 0.001175027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005179909 RMS 0.001080462 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 --- 0.00235 0.00427 0.00532 0.00843 0.00860 Eigenvalues --- 0.00885 0.00976 0.01093 0.03037 0.04163 Eigenvalues --- 0.04762 0.05007 0.05514 0.05658 0.05710 Eigenvalues --- 0.07163 0.07343 0.07574 0.08345 0.13716 Eigenvalues --- 0.15517 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.16053 0.16810 0.17773 Eigenvalues --- 0.19546 0.19981 0.22057 0.23403 0.25120 Eigenvalues --- 0.28815 0.30075 0.32826 0.33332 0.33468 Eigenvalues --- 0.33814 0.34001 0.34024 0.34059 0.34137 Eigenvalues --- 0.34258 0.34511 0.34999 0.36311 0.37490 Eigenvalues --- 0.37982 0.39521 0.51778 0.52685 RFO step: Lambda=-5.89361039D-04 EMin= 2.34700328D-03 Quartic linear search produced a step of -0.00540. Iteration 1 RMS(Cart)= 0.03442323 RMS(Int)= 0.00040890 Iteration 2 RMS(Cart)= 0.00052695 RMS(Int)= 0.00000963 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05667 0.00039 0.00001 -0.00088 -0.00087 2.05580 R2 2.05929 0.00069 0.00001 0.00013 0.00014 2.05944 R3 2.05564 0.00069 0.00001 0.00010 0.00011 2.05575 R4 2.85864 0.00259 0.00001 0.00595 0.00596 2.86460 R5 2.06287 0.00076 0.00001 0.00074 0.00075 2.06362 R6 2.88505 0.00258 0.00002 0.00501 0.00503 2.89008 R7 2.70196 0.00105 0.00002 -0.00157 -0.00155 2.70041 R8 2.06714 0.00081 0.00001 0.00116 0.00117 2.06831 R9 2.79929 0.00261 0.00001 0.00562 0.00563 2.80492 R10 2.71319 0.00062 0.00003 -0.00322 -0.00320 2.70999 R11 2.04531 0.00061 0.00001 -0.00004 -0.00003 2.04528 R12 2.79501 0.00157 0.00001 0.00166 0.00168 2.79669 R13 2.06020 0.00065 0.00001 -0.00006 -0.00005 2.06015 R14 2.05815 0.00066 0.00001 -0.00021 -0.00020 2.05795 R15 2.07042 0.00080 0.00001 0.00031 0.00032 2.07074 R16 2.69855 -0.00040 0.00005 -0.01102 -0.01097 2.68758 R17 1.81564 0.00157 0.00002 -0.00101 -0.00099 1.81465 R18 2.69834 -0.00020 0.00005 -0.00945 -0.00940 2.68893 R19 1.82600 0.00091 0.00002 -0.00185 -0.00183 1.82417 A1 1.89406 -0.00028 0.00000 -0.00172 -0.00172 1.89234 A2 1.88677 -0.00062 0.00000 -0.00378 -0.00379 1.88298 A3 1.92911 0.00054 0.00000 0.00278 0.00277 1.93188 A4 1.90424 -0.00029 0.00000 -0.00097 -0.00098 1.90327 A5 1.92748 -0.00005 0.00001 -0.00124 -0.00124 1.92625 A6 1.92137 0.00066 -0.00001 0.00476 0.00475 1.92612 A7 1.94214 0.00000 0.00000 -0.00221 -0.00221 1.93993 A8 1.96844 0.00003 0.00001 0.00098 0.00097 1.96941 A9 1.93772 0.00011 0.00000 0.00401 0.00399 1.94171 A10 1.89110 -0.00020 0.00000 -0.00402 -0.00401 1.88708 A11 1.87845 -0.00033 -0.00001 -0.00419 -0.00418 1.87427 A12 1.84099 0.00039 0.00000 0.00540 0.00538 1.84638 A13 1.92280 -0.00019 0.00001 -0.00549 -0.00547 1.91733 A14 1.94791 0.00042 0.00000 0.00454 0.00450 1.95240 A15 1.93478 0.00010 0.00000 0.00349 0.00345 1.93823 A16 1.93363 -0.00029 0.00001 -0.00494 -0.00492 1.92871 A17 1.87021 -0.00024 0.00000 -0.00441 -0.00440 1.86581 A18 1.85192 0.00020 -0.00002 0.00693 0.00687 1.85879 A19 2.06534 -0.00006 0.00000 -0.00003 -0.00004 2.06530 A20 2.10731 0.00024 0.00001 0.00001 0.00001 2.10732 A21 2.08038 -0.00018 0.00000 -0.00004 -0.00004 2.08034 A22 1.94497 0.00005 0.00000 -0.00049 -0.00049 1.94448 A23 1.94548 0.00041 0.00000 0.00319 0.00318 1.94867 A24 1.93454 0.00025 0.00000 0.00054 0.00055 1.93509 A25 1.90020 -0.00021 0.00000 -0.00056 -0.00056 1.89964 A26 1.86319 -0.00023 0.00000 -0.00164 -0.00164 1.86155 A27 1.87208 -0.00031 0.00000 -0.00129 -0.00129 1.87079 A28 1.87299 0.00518 -0.00003 0.02463 0.02460 1.89759 A29 1.75301 0.00367 -0.00004 0.02723 0.02719 1.78020 A30 1.90235 0.00377 -0.00003 0.01816 0.01813 1.92048 A31 1.75814 0.00335 -0.00004 0.02592 0.02589 1.78403 D1 -1.01105 -0.00004 0.00000 0.00011 0.00011 -1.01094 D2 1.11839 -0.00028 0.00001 -0.00605 -0.00605 1.11234 D3 -3.10292 0.00031 0.00001 0.00419 0.00420 -3.09872 D4 -3.10722 -0.00001 -0.00001 0.00127 0.00126 -3.10595 D5 -0.97778 -0.00025 0.00000 -0.00489 -0.00489 -0.98267 D6 1.08410 0.00033 0.00001 0.00535 0.00536 1.08946 D7 1.07212 -0.00005 0.00000 0.00020 0.00019 1.07231 D8 -3.08163 -0.00029 0.00000 -0.00596 -0.00596 -3.08759 D9 -1.01975 0.00030 0.00001 0.00428 0.00429 -1.01546 D10 1.08582 0.00007 -0.00003 -0.04052 -0.04054 1.04527 D11 -1.06994 0.00029 -0.00004 -0.03341 -0.03344 -1.10338 D12 -3.13026 -0.00029 -0.00002 -0.04728 -0.04730 3.10562 D13 -3.03942 -0.00006 -0.00002 -0.04559 -0.04561 -3.08503 D14 1.08801 0.00017 -0.00004 -0.03848 -0.03851 1.04950 D15 -0.97231 -0.00041 -0.00001 -0.05235 -0.05237 -1.02468 D16 -1.03193 -0.00034 -0.00003 -0.04959 -0.04962 -1.08155 D17 3.09550 -0.00012 -0.00004 -0.04248 -0.04252 3.05298 D18 1.03518 -0.00069 -0.00002 -0.05635 -0.05638 0.97880 D19 1.30660 -0.00028 -0.00001 -0.01349 -0.01352 1.29308 D20 -0.82281 -0.00014 -0.00001 -0.01050 -0.01051 -0.83332 D21 -2.83899 0.00006 -0.00001 -0.00659 -0.00659 -2.84558 D22 -0.51642 -0.00014 -0.00001 0.00543 0.00541 -0.51101 D23 2.88858 -0.00012 -0.00001 0.00571 0.00569 2.89428 D24 -2.66603 0.00003 -0.00003 0.01285 0.01282 -2.65320 D25 0.73898 0.00004 -0.00002 0.01313 0.01311 0.75208 D26 1.59297 0.00035 -0.00002 0.01668 0.01667 1.60964 D27 -1.28522 0.00036 -0.00002 0.01696 0.01696 -1.26826 D28 -1.49418 -0.00003 -0.00011 -0.01755 -0.01765 -1.51183 D29 0.60453 -0.00035 -0.00009 -0.02495 -0.02505 0.57948 D30 2.67116 -0.00071 -0.00010 -0.02935 -0.02946 2.64170 D31 -0.63325 -0.00002 0.00001 -0.00738 -0.00737 -0.64062 D32 -2.76011 -0.00007 0.00001 -0.00856 -0.00855 -2.76866 D33 1.43915 -0.00011 0.00001 -0.00940 -0.00938 1.42977 D34 2.77399 -0.00002 0.00001 -0.00709 -0.00708 2.76691 D35 0.64712 -0.00007 0.00001 -0.00828 -0.00826 0.63886 D36 -1.43680 -0.00011 0.00001 -0.00911 -0.00910 -1.44590 D37 -1.98678 -0.00004 -0.00006 0.01279 0.01274 -1.97405 D38 1.31042 -0.00036 -0.00058 0.00066 0.00008 1.31049 Item Value Threshold Converged? Maximum Force 0.005180 0.000450 NO RMS Force 0.001080 0.000300 NO Maximum Displacement 0.134209 0.001800 NO RMS Displacement 0.034507 0.001200 NO Predicted change in Energy=-3.023545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.168311 -2.681403 -0.032319 2 6 0 -0.900146 -1.969688 -0.408303 3 1 0 -0.790932 -1.902661 -1.490549 4 1 0 -1.890653 -2.353977 -0.174524 5 6 0 -0.699027 -0.608378 0.227532 6 1 0 -0.770163 -0.667353 1.315638 7 6 0 0.649600 0.019307 -0.127685 8 1 0 0.726959 0.145100 -1.212180 9 6 0 1.786251 -0.786031 0.384757 10 1 0 1.637536 -1.371000 1.283146 11 6 0 3.163663 -0.544384 -0.099569 12 1 0 3.173928 -0.290381 -1.159700 13 1 0 3.803706 -1.410768 0.060708 14 1 0 3.621400 0.298750 0.429912 15 8 0 -1.689477 0.321602 -0.215387 16 8 0 -2.924265 0.009453 0.417487 17 1 0 -3.460983 -0.280508 -0.324121 18 8 0 0.779807 1.323749 0.453715 19 8 0 0.212352 2.301483 -0.410428 20 1 0 -0.734272 2.164211 -0.280498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087881 0.000000 3 H 1.766502 1.089806 0.000000 4 H 1.758947 1.087858 1.773414 0.000000 5 C 2.155601 1.515883 2.153003 2.151451 0.000000 6 H 2.497121 2.164473 3.066122 2.514117 1.092022 7 C 2.823457 2.537038 2.761611 3.476717 1.529367 8 H 3.191034 2.786758 2.564139 3.764839 2.161929 9 C 2.754396 3.040842 3.377204 4.036196 2.496576 10 H 2.590114 3.107935 3.724715 3.941975 2.674966 11 C 3.958967 4.317564 4.406650 5.369019 3.877044 12 H 4.261283 4.470207 4.292904 5.556887 4.126175 13 H 4.171341 4.760104 4.874326 5.776738 4.576709 14 H 4.843230 5.127650 5.291791 6.146954 4.419268 15 O 3.371276 2.431105 2.716757 2.683443 1.428996 16 O 3.877927 2.948896 3.442078 2.646627 2.317214 17 H 4.085479 3.068925 3.334833 2.605300 2.835528 18 O 4.144442 3.796320 4.081312 4.588215 2.443609 19 O 5.011688 4.413678 4.455117 5.113863 3.115268 20 H 4.884862 4.139199 4.243452 4.665026 2.818968 6 7 8 9 10 6 H 0.000000 7 C 2.137851 0.000000 8 H 3.048166 1.094504 0.000000 9 C 2.723211 1.484299 2.130566 0.000000 10 H 2.508623 2.213462 3.058490 1.082316 0.000000 11 C 4.182454 2.576636 2.766012 1.479942 2.219067 12 H 4.671751 2.744667 2.485972 2.134634 3.081515 13 H 4.800811 3.468283 3.675233 2.136686 2.487614 14 H 4.582978 3.036544 3.331346 2.132267 2.729797 15 O 2.041374 2.360159 2.619907 3.696986 4.022377 16 O 2.430000 3.615221 4.000707 4.777325 4.844074 17 H 3.174739 4.126180 4.302167 5.318978 5.455949 18 O 2.666422 1.434067 2.041375 2.338559 2.947089 19 O 3.571921 2.340823 2.357459 3.555590 4.287945 20 H 3.250644 2.557159 2.660834 3.936944 4.535214 11 12 13 14 15 11 C 0.000000 12 H 1.090184 0.000000 13 H 1.089019 1.772367 0.000000 14 H 1.095787 1.753332 1.758408 0.000000 15 O 4.931158 4.991889 5.766488 5.349985 0.000000 16 O 6.134897 6.305980 6.885486 6.552067 1.422206 17 H 6.633701 6.687326 7.362152 7.145925 1.874191 18 O 3.078769 3.307619 4.095852 3.020901 2.747609 19 O 4.111670 4.006257 5.186578 4.042118 2.752257 20 H 4.750066 4.698090 5.787066 4.791295 2.076502 16 17 18 19 20 16 O 0.000000 17 H 0.960274 0.000000 18 O 3.930501 4.600322 0.000000 19 O 3.972054 4.490825 1.422923 0.000000 20 H 3.150592 3.662444 1.880925 0.965310 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 0.192551 -2.679275 0.046900 2 6 0 0.917583 -1.960085 0.421839 3 1 0 0.805058 -1.889587 1.503525 4 1 0 1.911791 -2.337199 0.192121 5 6 0 0.706975 -0.603043 -0.220020 6 1 0 0.781371 -0.665826 -1.307694 7 6 0 -0.647640 0.015016 0.129244 8 1 0 -0.728796 0.144549 1.213021 9 6 0 -1.776360 -0.801655 -0.382793 10 1 0 -1.620574 -1.389009 -1.278423 11 6 0 -3.156934 -0.569332 0.097072 12 1 0 -3.171984 -0.311144 1.156134 13 1 0 -3.789464 -1.441562 -0.061304 14 1 0 -3.620189 0.267886 -0.436979 15 8 0 1.688657 0.336788 0.221621 16 8 0 2.927569 0.032199 -0.406863 17 1 0 3.464739 -0.250365 0.337267 18 8 0 -0.787013 1.315993 -0.457770 19 8 0 -0.229777 2.301815 0.403829 20 1 0 0.718266 2.171768 0.276845 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2488693 1.1142807 0.7994651 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 501.3068298881 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 501.2956136940 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.93D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001224 0.000246 -0.003072 Ang= 0.38 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.836169114 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000610363 -0.000504795 0.000317530 2 6 0.000285817 0.000360360 0.000057891 3 1 -0.000015258 -0.000025195 -0.000712528 4 1 -0.000632318 -0.000158144 0.000195938 5 6 -0.001618910 -0.000376793 0.001102093 6 1 -0.000149766 -0.000352045 0.000878591 7 6 -0.000505386 0.001056034 -0.001169793 8 1 0.000074620 -0.000130932 -0.000832435 9 6 -0.000575128 -0.000065356 0.000125498 10 1 -0.000210511 -0.000603990 0.000334621 11 6 -0.000135715 0.000111920 0.000030724 12 1 0.000117069 0.000149931 -0.000721548 13 1 0.000341461 -0.000522926 0.000149582 14 1 0.000307801 0.000597521 0.000221445 15 8 0.000455579 0.001320620 -0.002212742 16 8 0.001349197 0.000284429 0.003318104 17 1 -0.000165084 -0.000789582 -0.002318095 18 8 0.000000755 0.000540940 0.001531171 19 8 0.001958741 0.000440398 -0.001729051 20 1 -0.001493325 -0.001332396 0.001433005 ------------------------------------------------------------------- Cartesian Forces: Max 0.003318104 RMS 0.000949898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002995098 RMS 0.000741879 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= -1.10D-04 DEPred=-3.02D-04 R= 3.64D-01 Trust test= 3.64D-01 RLast= 1.60D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.00427 0.00505 0.00785 0.00839 Eigenvalues --- 0.00883 0.00977 0.01090 0.02830 0.04212 Eigenvalues --- 0.04707 0.05152 0.05465 0.05651 0.05675 Eigenvalues --- 0.07144 0.07336 0.07576 0.08494 0.15479 Eigenvalues --- 0.15697 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16026 0.16601 0.17641 0.18462 Eigenvalues --- 0.19654 0.20553 0.22090 0.24690 0.25007 Eigenvalues --- 0.29077 0.29956 0.32767 0.33333 0.33454 Eigenvalues --- 0.33849 0.34001 0.34043 0.34059 0.34160 Eigenvalues --- 0.34263 0.34825 0.35580 0.37325 0.37662 Eigenvalues --- 0.38454 0.40409 0.51946 0.53897 RFO step: Lambda=-9.65513734D-05 EMin= 2.63149214D-03 Quartic linear search produced a step of -0.38579. Iteration 1 RMS(Cart)= 0.02606904 RMS(Int)= 0.00068530 Iteration 2 RMS(Cart)= 0.00067135 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05580 0.00085 0.00034 0.00160 0.00193 2.05773 R2 2.05944 0.00071 -0.00005 0.00181 0.00175 2.06119 R3 2.05575 0.00067 -0.00004 0.00175 0.00171 2.05746 R4 2.86460 0.00032 -0.00230 0.00434 0.00204 2.86664 R5 2.06362 0.00090 -0.00029 0.00236 0.00207 2.06569 R6 2.89008 0.00014 -0.00194 0.00409 0.00215 2.89223 R7 2.70041 -0.00023 0.00060 0.00006 0.00066 2.70107 R8 2.06831 0.00081 -0.00045 0.00233 0.00188 2.07019 R9 2.80492 0.00011 -0.00217 0.00359 0.00142 2.80633 R10 2.70999 0.00023 0.00123 0.00010 0.00133 2.71133 R11 2.04528 0.00063 0.00001 0.00154 0.00155 2.04683 R12 2.79669 0.00075 -0.00065 0.00299 0.00234 2.79903 R13 2.06015 0.00074 0.00002 0.00180 0.00182 2.06196 R14 2.05795 0.00064 0.00008 0.00160 0.00168 2.05962 R15 2.07074 0.00070 -0.00012 0.00197 0.00185 2.07259 R16 2.68758 -0.00047 0.00423 -0.00331 0.00092 2.68850 R17 1.81465 0.00212 0.00038 0.00300 0.00338 1.81804 R18 2.68893 -0.00062 0.00363 -0.00324 0.00039 2.68932 R19 1.82417 0.00185 0.00071 0.00210 0.00281 1.82698 A1 1.89234 0.00000 0.00066 -0.00067 -0.00001 1.89233 A2 1.88298 0.00009 0.00146 -0.00172 -0.00026 1.88272 A3 1.93188 -0.00008 -0.00107 0.00126 0.00019 1.93207 A4 1.90327 -0.00001 0.00038 -0.00076 -0.00039 1.90288 A5 1.92625 0.00016 0.00048 0.00031 0.00079 1.92703 A6 1.92612 -0.00016 -0.00183 0.00148 -0.00035 1.92577 A7 1.93993 -0.00037 0.00085 -0.00177 -0.00092 1.93900 A8 1.96941 0.00012 -0.00037 -0.00015 -0.00052 1.96890 A9 1.94171 0.00042 -0.00154 0.00191 0.00037 1.94208 A10 1.88708 0.00039 0.00155 0.00051 0.00206 1.88915 A11 1.87427 0.00037 0.00161 0.00089 0.00251 1.87678 A12 1.84638 -0.00093 -0.00208 -0.00133 -0.00340 1.84298 A13 1.91733 -0.00005 0.00211 -0.00227 -0.00016 1.91717 A14 1.95240 0.00002 -0.00173 0.00139 -0.00033 1.95207 A15 1.93823 -0.00030 -0.00133 0.00059 -0.00072 1.93751 A16 1.92871 -0.00002 0.00190 -0.00211 -0.00022 1.92849 A17 1.86581 0.00028 0.00170 0.00000 0.00169 1.86750 A18 1.85879 0.00008 -0.00265 0.00247 -0.00017 1.85862 A19 2.06530 0.00006 0.00001 0.00024 0.00025 2.06556 A20 2.10732 -0.00024 0.00000 -0.00019 -0.00019 2.10713 A21 2.08034 0.00018 0.00002 0.00046 0.00047 2.08082 A22 1.94448 0.00015 0.00019 0.00048 0.00067 1.94515 A23 1.94867 -0.00012 -0.00123 0.00101 -0.00022 1.94845 A24 1.93509 0.00009 -0.00021 0.00086 0.00065 1.93574 A25 1.89964 -0.00003 0.00022 -0.00056 -0.00034 1.89930 A26 1.86155 -0.00012 0.00063 -0.00127 -0.00064 1.86091 A27 1.87079 0.00002 0.00050 -0.00069 -0.00019 1.87059 A28 1.89759 -0.00300 -0.00949 0.00372 -0.00577 1.89182 A29 1.78020 -0.00214 -0.01049 0.00436 -0.00614 1.77406 A30 1.92048 -0.00262 -0.00700 0.00159 -0.00541 1.91507 A31 1.78403 -0.00295 -0.00999 0.00040 -0.00959 1.77444 D1 -1.01094 0.00007 -0.00004 -0.00169 -0.00173 -1.01267 D2 1.11234 0.00039 0.00233 -0.00243 -0.00009 1.11225 D3 -3.09872 -0.00043 -0.00162 -0.00291 -0.00453 -3.10324 D4 -3.10595 0.00002 -0.00049 -0.00187 -0.00235 -3.10831 D5 -0.98267 0.00034 0.00189 -0.00260 -0.00072 -0.98339 D6 1.08946 -0.00048 -0.00207 -0.00308 -0.00515 1.08431 D7 1.07231 0.00003 -0.00008 -0.00208 -0.00215 1.07016 D8 -3.08759 0.00035 0.00230 -0.00282 -0.00052 -3.08811 D9 -1.01546 -0.00046 -0.00165 -0.00330 -0.00495 -1.02041 D10 1.04527 0.00014 0.01564 0.01206 0.02770 1.07297 D11 -1.10338 0.00018 0.01290 0.01542 0.02832 -1.07506 D12 3.10562 0.00027 0.01825 0.01099 0.02924 3.13486 D13 -3.08503 0.00003 0.01760 0.01007 0.02767 -3.05737 D14 1.04950 0.00007 0.01486 0.01343 0.02829 1.07779 D15 -1.02468 0.00015 0.02020 0.00900 0.02920 -0.99548 D16 -1.08155 0.00017 0.01914 0.01068 0.02983 -1.05173 D17 3.05298 0.00021 0.01640 0.01404 0.03045 3.08343 D18 0.97880 0.00030 0.02175 0.00961 0.03136 1.01016 D19 1.29308 0.00012 0.00522 -0.00455 0.00067 1.29375 D20 -0.83332 0.00009 0.00405 -0.00411 -0.00006 -0.83338 D21 -2.84558 -0.00008 0.00254 -0.00447 -0.00194 -2.84751 D22 -0.51101 0.00021 -0.00209 0.01088 0.00880 -0.50221 D23 2.89428 0.00016 -0.00220 0.00863 0.00644 2.90072 D24 -2.65320 0.00026 -0.00495 0.01434 0.00940 -2.64381 D25 0.75208 0.00021 -0.00506 0.01209 0.00704 0.75912 D26 1.60964 -0.00010 -0.00643 0.01404 0.00761 1.61725 D27 -1.26826 -0.00015 -0.00654 0.01179 0.00524 -1.26301 D28 -1.51183 0.00055 0.00681 0.01275 0.01956 -1.49227 D29 0.57948 0.00049 0.00966 0.01033 0.01999 0.59947 D30 2.64170 0.00065 0.01137 0.00913 0.02050 2.66220 D31 -0.64062 -0.00005 0.00284 -0.00600 -0.00316 -0.64377 D32 -2.76866 -0.00004 0.00330 -0.00634 -0.00304 -2.77171 D33 1.42977 -0.00004 0.00362 -0.00672 -0.00310 1.42667 D34 2.76691 -0.00008 0.00273 -0.00824 -0.00551 2.76140 D35 0.63886 -0.00007 0.00319 -0.00858 -0.00539 0.63347 D36 -1.44590 -0.00007 0.00351 -0.00895 -0.00544 -1.45134 D37 -1.97405 0.00064 -0.00491 0.07386 0.06895 -1.90510 D38 1.31049 0.00032 -0.00003 -0.01689 -0.01692 1.29357 Item Value Threshold Converged? Maximum Force 0.002995 0.000450 NO RMS Force 0.000742 0.000300 NO Maximum Displacement 0.104008 0.001800 NO RMS Displacement 0.026015 0.001200 NO Predicted change in Energy=-1.181488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.170263 -2.672318 0.003837 2 6 0 -0.899501 -1.965955 -0.389830 3 1 0 -0.782367 -1.917414 -1.473170 4 1 0 -1.892682 -2.346388 -0.156887 5 6 0 -0.702908 -0.593437 0.225575 6 1 0 -0.784666 -0.635253 1.314828 7 6 0 0.649909 0.027893 -0.129777 8 1 0 0.724284 0.161664 -1.214529 9 6 0 1.782845 -0.790637 0.372049 10 1 0 1.630512 -1.388956 1.261992 11 6 0 3.162564 -0.549505 -0.109748 12 1 0 3.174973 -0.284276 -1.168094 13 1 0 3.799257 -1.421021 0.041836 14 1 0 3.624656 0.286807 0.428720 15 8 0 -1.685966 0.331429 -0.244791 16 8 0 -2.925627 0.027026 0.383404 17 1 0 -3.431311 -0.335546 -0.350347 18 8 0 0.791380 1.326487 0.463700 19 8 0 0.202358 2.307861 -0.382024 20 1 0 -0.740472 2.148665 -0.239113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088903 0.000000 3 H 1.768079 1.090735 0.000000 4 H 1.760338 1.088761 1.774660 0.000000 5 C 2.157458 1.516963 2.155218 2.152830 0.000000 6 H 2.499164 2.165597 3.068693 2.514284 1.093116 7 C 2.825187 2.538450 2.764117 3.478896 1.530504 8 H 3.211866 2.800636 2.580593 3.775903 2.163551 9 C 2.736958 3.026022 3.354814 4.026119 2.497862 10 H 2.544163 3.076102 3.685426 3.916987 2.674296 11 C 3.953097 4.311049 4.392332 5.365307 3.880238 12 H 4.273965 4.476055 4.291941 5.563809 4.132295 13 H 4.162244 4.749906 4.851075 5.770092 4.581282 14 H 4.830979 5.119858 5.281821 6.141471 4.420849 15 O 3.373673 2.432599 2.717113 2.687222 1.429344 16 O 3.875895 2.945344 3.438209 2.644236 2.313086 17 H 4.027453 3.011620 3.283282 2.539348 2.800424 18 O 4.138439 3.798389 4.092804 4.591223 2.444526 19 O 5.008984 4.413576 4.473615 5.109003 3.099389 20 H 4.860662 4.120449 4.249429 4.641104 2.781451 6 7 8 9 10 6 H 0.000000 7 C 2.141180 0.000000 8 H 3.051172 1.095496 0.000000 9 C 2.739542 1.485048 2.131821 0.000000 10 H 2.530601 2.214964 3.059220 1.083138 0.000000 11 C 4.197308 2.578221 2.769750 1.481181 2.221155 12 H 4.686878 2.747999 2.491365 2.136929 3.083990 13 H 4.821855 3.470907 3.679511 2.138303 2.488627 14 H 4.591024 3.037774 3.335879 2.134564 2.734800 15 O 2.044316 2.358320 2.603558 3.697591 4.028541 16 O 2.426907 3.612176 3.986649 4.778956 4.851322 17 H 3.141235 4.103303 4.273522 5.283596 5.415843 18 O 2.656457 1.434774 2.043959 2.339577 2.952125 19 O 3.537717 2.337131 2.360430 3.559109 4.290556 20 H 3.188555 2.538264 2.654264 3.921753 4.515488 11 12 13 14 15 11 C 0.000000 12 H 1.091145 0.000000 13 H 1.089906 1.773655 0.000000 14 H 1.096766 1.754471 1.759785 0.000000 15 O 4.929759 4.986012 5.765493 5.353346 0.000000 16 O 6.135280 6.302490 6.887494 6.555589 1.422692 17 H 6.601731 6.656901 7.322101 7.126074 1.871424 18 O 3.077451 3.307390 4.095619 3.018213 2.762126 19 O 4.123287 4.021632 5.198260 4.056364 2.736947 20 H 4.746635 4.702437 5.781931 4.792374 2.048496 16 17 18 19 20 16 O 0.000000 17 H 0.962063 0.000000 18 O 3.938424 4.610438 0.000000 19 O 3.946185 4.493568 1.423127 0.000000 20 H 3.108663 3.663918 1.875231 0.966796 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 0.181056 -2.675979 -0.005542 2 6 0 0.908331 -1.967573 0.388083 3 1 0 0.791841 -1.920158 1.471543 4 1 0 1.902546 -2.344682 0.154147 5 6 0 0.706921 -0.595260 -0.226221 6 1 0 0.788011 -0.636059 -1.315562 7 6 0 -0.647604 0.021516 0.130556 8 1 0 -0.721606 0.154295 1.215455 9 6 0 -1.778299 -0.800267 -0.371011 10 1 0 -1.624717 -1.397479 -1.261481 11 6 0 -3.158423 -0.563861 0.111966 12 1 0 -3.170898 -0.299408 1.170505 13 1 0 -3.792452 -1.437293 -0.039759 14 1 0 -3.623569 0.271351 -0.425581 15 8 0 1.687377 0.332402 0.244069 16 8 0 2.927539 0.032382 -0.385246 17 1 0 3.434912 -0.329090 0.347881 18 8 0 -0.793641 1.320065 -0.461912 19 8 0 -0.207123 2.302720 0.384064 20 1 0 0.736103 2.146624 0.240351 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2528931 1.1168311 0.7993382 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 501.4805895665 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 501.4693335753 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.96D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000994 -0.000214 0.001670 Ang= -0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.836279783 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000015314 0.000000979 0.000064283 2 6 0.000075100 0.000345629 -0.000141176 3 1 -0.000012304 -0.000029287 -0.000098084 4 1 -0.000104639 -0.000146453 0.000086224 5 6 0.000256554 -0.000276680 0.000514919 6 1 -0.000026448 -0.000082299 0.000028445 7 6 0.000112874 0.000333120 -0.000326704 8 1 -0.000031603 -0.000119165 -0.000206604 9 6 -0.000144592 0.000156019 0.000177687 10 1 -0.000007690 -0.000201161 -0.000107536 11 6 -0.000075485 0.000109671 0.000141871 12 1 -0.000009830 -0.000003300 -0.000124033 13 1 -0.000027153 -0.000065494 0.000056272 14 1 -0.000022122 0.000112729 -0.000043440 15 8 -0.000039267 -0.000000212 -0.000160273 16 8 0.000257406 0.000166631 0.000447659 17 1 -0.000248347 -0.000082779 -0.000439553 18 8 0.000221167 -0.000560238 0.000652143 19 8 0.000337762 0.000435934 -0.000689082 20 1 -0.000496069 -0.000093644 0.000166980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689082 RMS 0.000242991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608291 RMS 0.000140571 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= -1.11D-04 DEPred=-1.18D-04 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 4.2426D-01 3.6405D-01 Trust test= 9.37D-01 RLast= 1.21D-01 DXMaxT set to 3.64D-01 ITU= 1 0 0 -1 1 0 Eigenvalues --- 0.00272 0.00425 0.00591 0.00770 0.00879 Eigenvalues --- 0.00924 0.00977 0.01100 0.02984 0.04229 Eigenvalues --- 0.04754 0.05115 0.05527 0.05646 0.05675 Eigenvalues --- 0.07143 0.07328 0.07575 0.08483 0.15508 Eigenvalues --- 0.15689 0.15984 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16046 0.16610 0.17302 0.18397 Eigenvalues --- 0.19636 0.20658 0.21911 0.24512 0.25401 Eigenvalues --- 0.29013 0.30060 0.33053 0.33314 0.33582 Eigenvalues --- 0.33694 0.33985 0.34037 0.34054 0.34102 Eigenvalues --- 0.34249 0.34499 0.35041 0.37088 0.37956 Eigenvalues --- 0.38515 0.40236 0.51235 0.52403 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.44089522D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94152 0.05848 Iteration 1 RMS(Cart)= 0.00954296 RMS(Int)= 0.00006228 Iteration 2 RMS(Cart)= 0.00006445 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05773 0.00001 -0.00011 0.00036 0.00025 2.05798 R2 2.06119 0.00010 -0.00010 0.00054 0.00044 2.06163 R3 2.05746 0.00016 -0.00010 0.00071 0.00061 2.05807 R4 2.86664 -0.00011 -0.00012 -0.00002 -0.00014 2.86651 R5 2.06569 0.00003 -0.00012 0.00046 0.00034 2.06603 R6 2.89223 -0.00002 -0.00013 0.00028 0.00015 2.89239 R7 2.70107 0.00013 -0.00004 0.00026 0.00023 2.70130 R8 2.07019 0.00019 -0.00011 0.00082 0.00071 2.07090 R9 2.80633 -0.00024 -0.00008 -0.00045 -0.00053 2.80580 R10 2.71133 -0.00013 -0.00008 -0.00019 -0.00027 2.71106 R11 2.04683 0.00002 -0.00009 0.00032 0.00023 2.04706 R12 2.79903 -0.00011 -0.00014 0.00008 -0.00006 2.79897 R13 2.06196 0.00012 -0.00011 0.00061 0.00051 2.06247 R14 2.05962 0.00004 -0.00010 0.00039 0.00029 2.05991 R15 2.07259 0.00006 -0.00011 0.00045 0.00034 2.07293 R16 2.68850 -0.00002 -0.00005 -0.00015 -0.00021 2.68829 R17 1.81804 0.00050 -0.00020 0.00139 0.00119 1.81923 R18 2.68932 0.00061 -0.00002 0.00121 0.00119 2.69051 R19 1.82698 0.00052 -0.00016 0.00132 0.00115 1.82813 A1 1.89233 0.00002 0.00000 0.00020 0.00020 1.89253 A2 1.88272 -0.00005 0.00002 -0.00077 -0.00075 1.88197 A3 1.93207 -0.00008 -0.00001 -0.00059 -0.00060 1.93147 A4 1.90288 -0.00003 0.00002 0.00013 0.00015 1.90303 A5 1.92703 0.00007 -0.00005 0.00072 0.00067 1.92771 A6 1.92577 0.00008 0.00002 0.00030 0.00032 1.92609 A7 1.93900 -0.00004 0.00005 0.00023 0.00029 1.93929 A8 1.96890 0.00004 0.00003 -0.00035 -0.00033 1.96857 A9 1.94208 0.00004 -0.00002 -0.00033 -0.00035 1.94172 A10 1.88915 0.00007 -0.00012 0.00138 0.00126 1.89041 A11 1.87678 0.00006 -0.00015 0.00122 0.00108 1.87785 A12 1.84298 -0.00018 0.00020 -0.00214 -0.00194 1.84104 A13 1.91717 0.00003 0.00001 0.00064 0.00065 1.91781 A14 1.95207 -0.00005 0.00002 -0.00081 -0.00079 1.95128 A15 1.93751 0.00003 0.00004 -0.00031 -0.00027 1.93724 A16 1.92849 0.00004 0.00001 0.00040 0.00041 1.92891 A17 1.86750 0.00005 -0.00010 0.00129 0.00119 1.86869 A18 1.85862 -0.00010 0.00001 -0.00116 -0.00115 1.85747 A19 2.06556 0.00017 -0.00001 0.00085 0.00083 2.06639 A20 2.10713 -0.00026 0.00001 -0.00108 -0.00106 2.10607 A21 2.08082 0.00009 -0.00003 0.00046 0.00043 2.08125 A22 1.94515 -0.00001 -0.00004 -0.00003 -0.00007 1.94508 A23 1.94845 -0.00010 0.00001 -0.00053 -0.00051 1.94793 A24 1.93574 0.00001 -0.00004 0.00021 0.00017 1.93592 A25 1.89930 0.00004 0.00002 0.00011 0.00013 1.89942 A26 1.86091 -0.00001 0.00004 -0.00026 -0.00022 1.86069 A27 1.87059 0.00007 0.00001 0.00053 0.00054 1.87114 A28 1.89182 0.00023 0.00034 -0.00044 -0.00010 1.89172 A29 1.77406 -0.00011 0.00036 -0.00184 -0.00148 1.77258 A30 1.91507 -0.00036 0.00032 -0.00241 -0.00210 1.91297 A31 1.77444 -0.00012 0.00056 -0.00261 -0.00205 1.77239 D1 -1.01267 0.00001 0.00010 -0.00253 -0.00243 -1.01511 D2 1.11225 0.00011 0.00001 -0.00082 -0.00082 1.11143 D3 -3.10324 -0.00007 0.00026 -0.00401 -0.00375 -3.10699 D4 -3.10831 0.00000 0.00014 -0.00286 -0.00273 -3.11103 D5 -0.98339 0.00009 0.00004 -0.00115 -0.00111 -0.98449 D6 1.08431 -0.00008 0.00030 -0.00434 -0.00404 1.08027 D7 1.07016 -0.00006 0.00013 -0.00368 -0.00355 1.06660 D8 -3.08811 0.00004 0.00003 -0.00197 -0.00194 -3.09005 D9 -1.02041 -0.00014 0.00029 -0.00516 -0.00487 -1.02528 D10 1.07297 -0.00008 -0.00162 -0.00924 -0.01086 1.06212 D11 -1.07506 -0.00012 -0.00166 -0.00965 -0.01130 -1.08636 D12 3.13486 0.00001 -0.00171 -0.00744 -0.00915 3.12572 D13 -3.05737 -0.00005 -0.00162 -0.00818 -0.00980 -3.06717 D14 1.07779 -0.00009 -0.00165 -0.00859 -0.01024 1.06754 D15 -0.99548 0.00005 -0.00171 -0.00638 -0.00809 -1.00357 D16 -1.05173 -0.00004 -0.00174 -0.00719 -0.00894 -1.06067 D17 3.08343 -0.00008 -0.00178 -0.00760 -0.00938 3.07404 D18 1.01016 0.00006 -0.00183 -0.00539 -0.00723 1.00293 D19 1.29375 0.00002 -0.00004 0.00064 0.00060 1.29434 D20 -0.83338 0.00000 0.00000 -0.00025 -0.00025 -0.83362 D21 -2.84751 -0.00002 0.00011 -0.00136 -0.00125 -2.84876 D22 -0.50221 0.00010 -0.00051 0.01016 0.00965 -0.49256 D23 2.90072 0.00010 -0.00038 0.00907 0.00870 2.90941 D24 -2.64381 0.00007 -0.00055 0.00962 0.00907 -2.63473 D25 0.75912 0.00007 -0.00041 0.00854 0.00812 0.76724 D26 1.61725 0.00004 -0.00044 0.00855 0.00810 1.62535 D27 -1.26301 0.00004 -0.00031 0.00746 0.00715 -1.25586 D28 -1.49227 -0.00013 -0.00114 -0.00438 -0.00553 -1.49780 D29 0.59947 -0.00005 -0.00117 -0.00299 -0.00416 0.59531 D30 2.66220 -0.00003 -0.00120 -0.00247 -0.00367 2.65853 D31 -0.64377 -0.00005 0.00018 -0.00546 -0.00527 -0.64905 D32 -2.77171 -0.00003 0.00018 -0.00520 -0.00502 -2.77673 D33 1.42667 -0.00006 0.00018 -0.00566 -0.00548 1.42119 D34 2.76140 -0.00006 0.00032 -0.00661 -0.00629 2.75512 D35 0.63347 -0.00004 0.00032 -0.00635 -0.00603 0.62744 D36 -1.45134 -0.00007 0.00032 -0.00682 -0.00650 -1.45784 D37 -1.90510 -0.00019 -0.00403 -0.01539 -0.01942 -1.92452 D38 1.29357 0.00012 0.00099 0.01156 0.01255 1.30612 Item Value Threshold Converged? Maximum Force 0.000608 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.038056 0.001800 NO RMS Displacement 0.009564 0.001200 NO Predicted change in Energy=-1.084248D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.171327 -2.675828 -0.008766 2 6 0 -0.902886 -1.967242 -0.394411 3 1 0 -0.792875 -1.913465 -1.478485 4 1 0 -1.894656 -2.349223 -0.156537 5 6 0 -0.701570 -0.598321 0.227268 6 1 0 -0.778966 -0.645352 1.316806 7 6 0 0.650072 0.023253 -0.132452 8 1 0 0.723621 0.152742 -1.218160 9 6 0 1.783703 -0.791929 0.372409 10 1 0 1.630450 -1.393573 1.260095 11 6 0 3.163955 -0.543651 -0.104108 12 1 0 3.179242 -0.281283 -1.163405 13 1 0 3.804938 -1.411278 0.052722 14 1 0 3.618709 0.297269 0.433801 15 8 0 -1.684234 0.330732 -0.235983 16 8 0 -2.922399 0.026079 0.394789 17 1 0 -3.436459 -0.315408 -0.344068 18 8 0 0.791145 1.323480 0.457191 19 8 0 0.204964 2.301066 -0.395919 20 1 0 -0.738455 2.149053 -0.245154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089034 0.000000 3 H 1.768500 1.090968 0.000000 4 H 1.760219 1.089082 1.775205 0.000000 5 C 2.157060 1.516891 2.155814 2.153235 0.000000 6 H 2.499840 2.165875 3.069521 2.513699 1.093296 7 C 2.824010 2.538183 2.764919 3.479204 1.530584 8 H 3.203807 2.796144 2.576187 3.773890 2.164377 9 C 2.741626 3.031029 3.364878 4.029302 2.497025 10 H 2.549625 3.079656 3.693591 3.917459 2.671606 11 C 3.959719 4.318574 4.407017 5.371441 3.880088 12 H 4.277073 4.483033 4.305927 5.570871 4.134633 13 H 4.172954 4.761578 4.872029 5.780043 4.582573 14 H 4.837308 5.124332 5.292094 6.144072 4.416962 15 O 3.373414 2.432342 2.715650 2.689377 1.429464 16 O 3.877056 2.945267 3.435966 2.646182 2.313011 17 H 4.042907 3.024910 3.290779 2.559048 2.808217 18 O 4.139798 3.797870 4.090693 4.591180 2.444254 19 O 5.006092 4.409737 4.464292 5.107924 3.101065 20 H 4.863845 4.122281 4.245953 4.645335 2.787939 6 7 8 9 10 6 H 0.000000 7 C 2.142319 0.000000 8 H 3.052995 1.095874 0.000000 9 C 2.735077 1.484765 2.132156 0.000000 10 H 2.523556 2.215339 3.058624 1.083259 0.000000 11 C 4.192370 2.577168 2.771517 1.481150 2.221498 12 H 4.685233 2.748147 2.494284 2.137057 3.083715 13 H 4.816298 3.470641 3.681822 2.138032 2.487259 14 H 4.583425 3.034557 3.336376 2.134800 2.737679 15 O 2.045337 2.356744 2.606552 3.695551 4.024749 16 O 2.428012 3.611169 3.988873 4.776718 4.846917 17 H 3.151133 4.105996 4.276618 5.290606 5.423039 18 O 2.660918 1.434632 2.044991 2.338229 2.954905 19 O 3.547241 2.335801 2.358045 3.556594 4.292406 20 H 3.201571 2.541600 2.658884 3.923269 4.519699 11 12 13 14 15 11 C 0.000000 12 H 1.091412 0.000000 13 H 1.090060 1.774076 0.000000 14 H 1.096948 1.754685 1.760408 0.000000 15 O 4.928171 4.988795 5.766190 5.345179 0.000000 16 O 6.133286 6.304956 6.887675 6.546844 1.422582 17 H 6.608717 6.666332 7.334589 7.124314 1.870688 18 O 3.071069 3.302212 4.089675 3.008118 2.755637 19 O 4.114997 4.012965 5.190624 4.044415 2.734385 20 H 4.743348 4.700858 5.779887 4.782777 2.049603 16 17 18 19 20 16 O 0.000000 17 H 0.962695 0.000000 18 O 3.934152 4.604411 0.000000 19 O 3.947300 4.484260 1.423755 0.000000 20 H 3.112259 3.655486 1.874709 0.967407 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 0.187287 -2.677630 0.014761 2 6 0 0.915273 -1.964703 0.399167 3 1 0 0.804615 -1.909180 1.483088 4 1 0 1.908963 -2.342381 0.162442 5 6 0 0.707559 -0.598082 -0.225461 6 1 0 0.785571 -0.647029 -1.314871 7 6 0 -0.647202 0.017701 0.132481 8 1 0 -0.721764 0.149115 1.217889 9 6 0 -1.776697 -0.804016 -0.371056 10 1 0 -1.620218 -1.406777 -1.257422 11 6 0 -3.158303 -0.561417 0.104458 12 1 0 -3.175238 -0.296899 1.163195 13 1 0 -3.795025 -1.432462 -0.050768 14 1 0 -3.616928 0.276161 -0.435377 15 8 0 1.685552 0.336686 0.236175 16 8 0 2.925402 0.036701 -0.393525 17 1 0 3.440843 -0.300742 0.346228 18 8 0 -0.794352 1.315987 -0.459945 19 8 0 -0.213211 2.298189 0.391309 20 1 0 0.730986 2.150425 0.241191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2560716 1.1165446 0.8001286 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 501.5493001745 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 501.5380516971 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000472 -0.000037 -0.000794 Ang= 0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.836291162 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002534 0.000022794 0.000000748 2 6 -0.000020901 0.000045686 0.000013760 3 1 -0.000012641 0.000019828 0.000088071 4 1 0.000053985 0.000021814 0.000002589 5 6 0.000035701 0.000007521 -0.000069604 6 1 -0.000032657 0.000023915 -0.000114928 7 6 0.000172170 0.000047264 0.000102343 8 1 -0.000076870 -0.000035174 0.000101585 9 6 0.000040140 -0.000042812 0.000145702 10 1 0.000001437 -0.000138138 -0.000191245 11 6 0.000072250 0.000024958 0.000118143 12 1 -0.000010324 -0.000037790 0.000016230 13 1 -0.000044630 0.000064495 0.000013594 14 1 -0.000073185 0.000000692 -0.000102366 15 8 0.000080393 -0.000025790 -0.000006490 16 8 -0.000285158 -0.000127721 -0.000113049 17 1 0.000060825 0.000058229 0.000178389 18 8 0.000142430 -0.000256122 -0.000026141 19 8 -0.000226502 0.000284646 -0.000084977 20 1 0.000121003 0.000041705 -0.000072352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285158 RMS 0.000101989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358463 RMS 0.000087144 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= -1.14D-05 DEPred=-1.08D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 6.1225D-01 1.3964D-01 Trust test= 1.05D+00 RLast= 4.65D-02 DXMaxT set to 3.64D-01 ITU= 1 1 0 0 -1 1 0 Eigenvalues --- 0.00303 0.00359 0.00474 0.00637 0.00879 Eigenvalues --- 0.00912 0.00984 0.01097 0.02989 0.04266 Eigenvalues --- 0.04757 0.05347 0.05582 0.05641 0.05716 Eigenvalues --- 0.07143 0.07318 0.07573 0.08482 0.15472 Eigenvalues --- 0.15670 0.15981 0.16000 0.16000 0.16001 Eigenvalues --- 0.16015 0.16047 0.16593 0.17466 0.18421 Eigenvalues --- 0.19664 0.21145 0.21735 0.24656 0.26411 Eigenvalues --- 0.29057 0.30139 0.33030 0.33347 0.33536 Eigenvalues --- 0.33901 0.33974 0.34040 0.34062 0.34205 Eigenvalues --- 0.34355 0.34805 0.35923 0.37464 0.38322 Eigenvalues --- 0.38785 0.41182 0.52103 0.56152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.64190150D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09803 -0.08711 -0.01092 Iteration 1 RMS(Cart)= 0.00763334 RMS(Int)= 0.00003059 Iteration 2 RMS(Cart)= 0.00004958 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05798 -0.00001 0.00005 0.00017 0.00021 2.05819 R2 2.06163 -0.00009 0.00006 0.00005 0.00012 2.06175 R3 2.05807 -0.00006 0.00008 0.00022 0.00030 2.05837 R4 2.86651 -0.00014 0.00001 -0.00027 -0.00026 2.86625 R5 2.06603 -0.00011 0.00006 -0.00002 0.00003 2.06606 R6 2.89239 0.00008 0.00004 0.00060 0.00064 2.89302 R7 2.70130 0.00002 0.00003 0.00001 0.00004 2.70134 R8 2.07090 -0.00011 0.00009 0.00018 0.00027 2.07117 R9 2.80580 0.00006 -0.00004 0.00023 0.00019 2.80599 R10 2.71106 0.00000 -0.00001 -0.00033 -0.00034 2.71072 R11 2.04706 -0.00008 0.00004 -0.00005 -0.00001 2.04705 R12 2.79897 -0.00006 0.00002 -0.00004 -0.00002 2.79895 R13 2.06247 -0.00003 0.00007 0.00028 0.00035 2.06282 R14 2.05991 -0.00008 0.00005 -0.00002 0.00002 2.05994 R15 2.07293 -0.00008 0.00005 0.00003 0.00008 2.07301 R16 2.68829 0.00024 -0.00001 -0.00014 -0.00015 2.68814 R17 1.81923 -0.00019 0.00015 0.00034 0.00050 1.81973 R18 2.69051 0.00036 0.00012 0.00099 0.00111 2.69162 R19 1.82813 -0.00014 0.00014 0.00039 0.00053 1.82866 A1 1.89253 0.00002 0.00002 0.00015 0.00017 1.89270 A2 1.88197 0.00001 -0.00008 -0.00044 -0.00052 1.88145 A3 1.93147 -0.00002 -0.00006 -0.00032 -0.00038 1.93109 A4 1.90303 0.00002 0.00001 0.00015 0.00016 1.90318 A5 1.92771 -0.00003 0.00007 0.00010 0.00018 1.92788 A6 1.92609 0.00000 0.00003 0.00035 0.00037 1.92646 A7 1.93929 0.00004 0.00002 -0.00055 -0.00053 1.93876 A8 1.96857 -0.00011 -0.00004 -0.00056 -0.00060 1.96798 A9 1.94172 -0.00007 -0.00003 -0.00013 -0.00016 1.94156 A10 1.89041 -0.00001 0.00015 0.00051 0.00065 1.89106 A11 1.87785 -0.00005 0.00013 0.00015 0.00028 1.87814 A12 1.84104 0.00021 -0.00023 0.00068 0.00046 1.84149 A13 1.91781 -0.00001 0.00006 -0.00030 -0.00024 1.91757 A14 1.95128 -0.00008 -0.00008 -0.00054 -0.00062 1.95066 A15 1.93724 0.00012 -0.00003 0.00078 0.00075 1.93799 A16 1.92891 0.00003 0.00004 -0.00020 -0.00016 1.92874 A17 1.86869 -0.00005 0.00013 0.00024 0.00038 1.86906 A18 1.85747 0.00000 -0.00011 0.00007 -0.00005 1.85742 A19 2.06639 0.00010 0.00008 0.00121 0.00129 2.06768 A20 2.10607 -0.00013 -0.00011 -0.00115 -0.00126 2.10480 A21 2.08125 0.00003 0.00005 0.00059 0.00064 2.08189 A22 1.94508 -0.00003 0.00000 -0.00032 -0.00032 1.94476 A23 1.94793 0.00001 -0.00005 0.00000 -0.00005 1.94788 A24 1.93592 -0.00001 0.00002 0.00012 0.00014 1.93606 A25 1.89942 0.00001 0.00001 0.00006 0.00006 1.89949 A26 1.86069 -0.00001 -0.00003 -0.00051 -0.00054 1.86014 A27 1.87114 0.00003 0.00005 0.00067 0.00072 1.87186 A28 1.89172 0.00000 -0.00007 0.00054 0.00047 1.89219 A29 1.77258 0.00010 -0.00021 0.00053 0.00031 1.77290 A30 1.91297 0.00031 -0.00026 0.00066 0.00039 1.91337 A31 1.77239 0.00009 -0.00031 -0.00017 -0.00048 1.77191 D1 -1.01511 -0.00002 -0.00026 -0.00307 -0.00333 -1.01844 D2 1.11143 -0.00008 -0.00008 -0.00321 -0.00330 1.10814 D3 -3.10699 0.00007 -0.00042 -0.00281 -0.00322 -3.11022 D4 -3.11103 -0.00002 -0.00029 -0.00313 -0.00342 -3.11445 D5 -0.98449 -0.00007 -0.00012 -0.00327 -0.00338 -0.98788 D6 1.08027 0.00008 -0.00045 -0.00286 -0.00331 1.07695 D7 1.06660 -0.00002 -0.00037 -0.00360 -0.00397 1.06263 D8 -3.09005 -0.00007 -0.00020 -0.00374 -0.00394 -3.09398 D9 -1.02528 0.00008 -0.00053 -0.00334 -0.00387 -1.02915 D10 1.06212 0.00001 -0.00076 0.00466 0.00389 1.06601 D11 -1.08636 0.00004 -0.00080 0.00550 0.00470 -1.08166 D12 3.12572 0.00002 -0.00058 0.00525 0.00467 3.13039 D13 -3.06717 -0.00002 -0.00066 0.00395 0.00329 -3.06388 D14 1.06754 0.00001 -0.00070 0.00479 0.00409 1.07164 D15 -1.00357 -0.00001 -0.00047 0.00454 0.00406 -0.99950 D16 -1.06067 0.00002 -0.00055 0.00469 0.00414 -1.05653 D17 3.07404 0.00005 -0.00059 0.00553 0.00495 3.07899 D18 1.00293 0.00003 -0.00037 0.00528 0.00492 1.00785 D19 1.29434 -0.00001 0.00007 -0.00151 -0.00144 1.29290 D20 -0.83362 0.00002 -0.00002 -0.00084 -0.00087 -0.83449 D21 -2.84876 -0.00005 -0.00014 -0.00182 -0.00197 -2.85073 D22 -0.49256 0.00002 0.00104 0.01469 0.01573 -0.47683 D23 2.90941 0.00001 0.00092 0.01180 0.01273 2.92214 D24 -2.63473 0.00007 0.00099 0.01560 0.01659 -2.61814 D25 0.76724 0.00006 0.00087 0.01271 0.01358 0.78083 D26 1.62535 0.00012 0.00088 0.01538 0.01626 1.64160 D27 -1.25586 0.00010 0.00076 0.01249 0.01325 -1.24261 D28 -1.49780 -0.00007 -0.00033 -0.00430 -0.00463 -1.50243 D29 0.59531 -0.00004 -0.00019 -0.00407 -0.00426 0.59106 D30 2.65853 -0.00003 -0.00014 -0.00414 -0.00428 2.65425 D31 -0.64905 -0.00003 -0.00055 -0.00807 -0.00862 -0.65766 D32 -2.77673 -0.00002 -0.00053 -0.00791 -0.00844 -2.78517 D33 1.42119 -0.00006 -0.00057 -0.00884 -0.00941 1.41177 D34 2.75512 -0.00005 -0.00068 -0.01107 -0.01174 2.74337 D35 0.62744 -0.00004 -0.00065 -0.01091 -0.01156 0.61587 D36 -1.45784 -0.00009 -0.00070 -0.01184 -0.01254 -1.47037 D37 -1.92452 0.00000 -0.00115 -0.00098 -0.00213 -1.92665 D38 1.30612 -0.00004 0.00105 0.00471 0.00576 1.31188 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.033548 0.001800 NO RMS Displacement 0.007632 0.001200 NO Predicted change in Energy=-5.539172D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.170348 -2.675334 -0.005575 2 6 0 -0.904356 -1.968667 -0.390402 3 1 0 -0.798310 -1.917178 -1.475044 4 1 0 -1.894643 -2.352041 -0.147910 5 6 0 -0.702574 -0.598337 0.227676 6 1 0 -0.779550 -0.643188 1.317355 7 6 0 0.649462 0.021566 -0.134871 8 1 0 0.720431 0.151602 -1.220832 9 6 0 1.782524 -0.796918 0.366214 10 1 0 1.626904 -1.411326 1.244690 11 6 0 3.163814 -0.539150 -0.102160 12 1 0 3.182850 -0.273225 -1.160698 13 1 0 3.808874 -1.403684 0.055121 14 1 0 3.610721 0.303140 0.440250 15 8 0 -1.685531 0.329493 -0.237467 16 8 0 -2.924019 0.025761 0.392939 17 1 0 -3.438556 -0.315350 -0.346104 18 8 0 0.795275 1.320668 0.455652 19 8 0 0.214168 2.302031 -0.397573 20 1 0 -0.730163 2.157258 -0.243629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089146 0.000000 3 H 1.768750 1.091029 0.000000 4 H 1.760105 1.089241 1.775482 0.000000 5 C 2.156754 1.516753 2.155867 2.153501 0.000000 6 H 2.500177 2.165388 3.069347 2.512093 1.093314 7 C 2.821715 2.537848 2.766014 3.479461 1.530922 8 H 3.203421 2.797335 2.578962 3.775976 2.164608 9 C 2.735029 3.027340 3.362427 4.025455 2.496866 10 H 2.528042 3.064545 3.678927 3.901996 2.668658 11 C 3.960965 4.321644 4.413864 5.373700 3.880883 12 H 4.283500 4.491451 4.318683 5.579260 4.138816 13 H 4.177916 4.767833 4.881723 5.785387 4.586014 14 H 4.833896 5.122207 5.295065 6.140435 4.411617 15 O 3.373209 2.432111 2.714090 2.691165 1.429486 16 O 3.877812 2.944554 3.432638 2.646898 2.313358 17 H 4.045574 3.026151 3.288048 2.563408 2.809787 18 O 4.136809 3.797931 4.092767 4.592247 2.445017 19 O 5.007562 4.414749 4.470769 5.115642 3.105397 20 H 4.870730 4.132208 4.257000 4.658213 2.795746 6 7 8 9 10 6 H 0.000000 7 C 2.143113 0.000000 8 H 3.053526 1.096019 0.000000 9 C 2.737248 1.484867 2.132240 0.000000 10 H 2.527120 2.216249 3.056671 1.083252 0.000000 11 C 4.192370 2.576322 2.774651 1.481142 2.221888 12 H 4.688095 2.749050 2.499520 2.136967 3.082553 13 H 4.819256 3.471212 3.685845 2.137999 2.485181 14 H 4.575951 3.029703 3.337055 2.134927 2.742634 15 O 2.045576 2.357443 2.605245 3.696030 4.024856 16 O 2.429153 3.612252 3.987744 4.777976 4.847844 17 H 3.153552 4.107314 4.275554 5.291407 5.421317 18 O 2.660702 1.434450 2.045217 2.338125 2.962765 19 O 3.550038 2.336454 2.357627 3.556205 4.299055 20 H 3.206494 2.544873 2.661166 3.925896 4.528317 11 12 13 14 15 11 C 0.000000 12 H 1.091596 0.000000 13 H 1.090072 1.774277 0.000000 14 H 1.096990 1.754510 1.760919 0.000000 15 O 4.928387 4.991668 5.768708 5.339501 0.000000 16 O 6.134000 6.308488 6.891246 6.540795 1.422504 17 H 6.610665 6.671458 7.339666 7.119915 1.871022 18 O 3.062687 3.294479 4.082192 2.993716 2.759935 19 O 4.106092 4.003421 5.182583 4.029155 2.743245 20 H 4.738533 4.696800 5.776886 4.769562 2.062399 16 17 18 19 20 16 O 0.000000 17 H 0.962959 0.000000 18 O 3.938764 4.609197 0.000000 19 O 3.956580 4.493965 1.424343 0.000000 20 H 3.124340 3.668744 1.875058 0.967688 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 0.194105 -2.676048 0.014364 2 6 0 0.922608 -1.962585 0.397109 3 1 0 0.815641 -1.908174 1.481517 4 1 0 1.915859 -2.339357 0.156399 5 6 0 0.710872 -0.595934 -0.225765 6 1 0 0.788722 -0.643942 -1.315247 7 6 0 -0.645950 0.015060 0.134017 8 1 0 -0.718428 0.148284 1.219492 9 6 0 -1.772600 -0.813604 -0.364787 10 1 0 -1.611946 -1.429837 -1.241076 11 6 0 -3.156014 -0.564589 0.102050 12 1 0 -3.177566 -0.295186 1.159660 13 1 0 -3.794501 -1.434466 -0.052565 14 1 0 -3.608949 0.272463 -0.443458 15 8 0 1.686620 0.340826 0.236653 16 8 0 2.927661 0.044222 -0.392125 17 1 0 3.444373 -0.290487 0.348327 18 8 0 -0.801198 1.311001 -0.461030 19 8 0 -0.227882 2.299611 0.389094 20 1 0 0.717584 2.161391 0.236092 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2562558 1.1159669 0.7994890 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 501.4437532984 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 501.4325003441 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.94D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000478 0.000078 -0.001566 Ang= 0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.836297729 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000069325 0.000037967 -0.000082255 2 6 -0.000065184 -0.000184433 0.000039330 3 1 -0.000000478 0.000013608 0.000133161 4 1 0.000119362 0.000120022 -0.000049481 5 6 -0.000055467 0.000074681 -0.000168199 6 1 0.000034738 0.000079713 -0.000113880 7 6 -0.000048281 -0.000175544 0.000216047 8 1 -0.000076707 0.000009315 0.000163742 9 6 0.000112104 0.000016189 0.000142593 10 1 0.000014731 -0.000049651 -0.000200375 11 6 0.000132153 -0.000010244 0.000090124 12 1 -0.000007719 -0.000050488 0.000075998 13 1 -0.000062848 0.000118779 -0.000006395 14 1 -0.000086781 -0.000050517 -0.000117676 15 8 0.000335440 0.000193507 -0.000075562 16 8 -0.000430686 -0.000260434 -0.000212790 17 1 0.000255749 0.000140721 0.000362333 18 8 -0.000000812 0.000020467 -0.000259406 19 8 -0.000583633 -0.000157610 0.000246296 20 1 0.000483645 0.000113951 -0.000183605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583633 RMS 0.000176505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000516614 RMS 0.000117762 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= -6.57D-06 DEPred=-5.54D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.87D-02 DXNew= 6.1225D-01 1.4595D-01 Trust test= 1.19D+00 RLast= 4.87D-02 DXMaxT set to 3.64D-01 ITU= 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00117 0.00400 0.00442 0.00645 0.00879 Eigenvalues --- 0.00972 0.01062 0.01112 0.03025 0.04267 Eigenvalues --- 0.04852 0.05326 0.05623 0.05649 0.06083 Eigenvalues --- 0.07142 0.07298 0.07801 0.08545 0.15464 Eigenvalues --- 0.15765 0.15991 0.16000 0.16000 0.16009 Eigenvalues --- 0.16053 0.16178 0.16712 0.17673 0.18401 Eigenvalues --- 0.19712 0.21436 0.23554 0.24877 0.26457 Eigenvalues --- 0.29907 0.30634 0.33175 0.33374 0.33723 Eigenvalues --- 0.33949 0.33976 0.34047 0.34063 0.34254 Eigenvalues --- 0.34366 0.34837 0.36562 0.38044 0.38556 Eigenvalues --- 0.38981 0.42542 0.52282 0.66703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.27362417D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11950 0.25949 -0.34418 -0.03481 Iteration 1 RMS(Cart)= 0.01458683 RMS(Int)= 0.00008515 Iteration 2 RMS(Cart)= 0.00012724 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05819 -0.00010 0.00019 0.00000 0.00019 2.05838 R2 2.06175 -0.00013 0.00024 -0.00013 0.00011 2.06186 R3 2.05837 -0.00016 0.00033 -0.00001 0.00031 2.05868 R4 2.86625 0.00000 -0.00001 -0.00004 -0.00005 2.86620 R5 2.06606 -0.00012 0.00020 -0.00012 0.00009 2.06615 R6 2.89302 -0.00024 0.00021 0.00004 0.00025 2.89328 R7 2.70134 -0.00009 0.00011 -0.00039 -0.00028 2.70106 R8 2.07117 -0.00017 0.00037 0.00005 0.00042 2.07159 R9 2.80599 0.00008 -0.00013 0.00058 0.00045 2.80644 R10 2.71072 -0.00011 -0.00010 -0.00094 -0.00104 2.70968 R11 2.04705 -0.00014 0.00014 -0.00031 -0.00017 2.04688 R12 2.79895 -0.00003 0.00006 -0.00002 0.00004 2.79899 R13 2.06282 -0.00009 0.00030 0.00023 0.00052 2.06334 R14 2.05994 -0.00013 0.00017 -0.00028 -0.00011 2.05983 R15 2.07301 -0.00013 0.00020 -0.00018 0.00002 2.07303 R16 2.68814 0.00025 -0.00006 -0.00051 -0.00058 2.68757 R17 1.81973 -0.00046 0.00063 -0.00013 0.00050 1.82023 R18 2.69162 -0.00003 0.00060 0.00033 0.00092 2.69254 R19 1.82866 -0.00052 0.00060 -0.00026 0.00034 1.82900 A1 1.89270 -0.00003 0.00010 0.00002 0.00011 1.89282 A2 1.88145 0.00002 -0.00036 -0.00038 -0.00074 1.88071 A3 1.93109 0.00010 -0.00027 0.00033 0.00006 1.93115 A4 1.90318 0.00003 0.00006 0.00003 0.00009 1.90327 A5 1.92788 -0.00004 0.00030 -0.00017 0.00014 1.92802 A6 1.92646 -0.00007 0.00015 0.00017 0.00032 1.92678 A7 1.93876 0.00001 0.00001 -0.00016 -0.00015 1.93861 A8 1.96798 0.00014 -0.00021 0.00015 -0.00006 1.96791 A9 1.94156 0.00002 -0.00014 0.00031 0.00017 1.94173 A10 1.89106 -0.00007 0.00063 0.00027 0.00090 1.89196 A11 1.87814 -0.00001 0.00053 -0.00022 0.00031 1.87845 A12 1.84149 -0.00010 -0.00080 -0.00037 -0.00117 1.84032 A13 1.91757 -0.00007 0.00021 -0.00129 -0.00108 1.91650 A14 1.95066 0.00026 -0.00039 0.00116 0.00077 1.95143 A15 1.93799 -0.00020 -0.00004 -0.00021 -0.00025 1.93774 A16 1.92874 -0.00005 0.00013 0.00007 0.00020 1.92894 A17 1.86906 0.00000 0.00055 -0.00069 -0.00014 1.86893 A18 1.85742 0.00005 -0.00045 0.00096 0.00051 1.85793 A19 2.06768 0.00006 0.00048 0.00181 0.00228 2.06996 A20 2.10480 -0.00007 -0.00056 -0.00175 -0.00231 2.10249 A21 2.08189 0.00002 0.00026 0.00091 0.00116 2.08305 A22 1.94476 -0.00003 -0.00004 -0.00057 -0.00061 1.94415 A23 1.94788 0.00004 -0.00021 0.00031 0.00010 1.94799 A24 1.93606 -0.00001 0.00011 0.00014 0.00024 1.93630 A25 1.89949 -0.00001 0.00004 0.00002 0.00007 1.89955 A26 1.86014 -0.00001 -0.00017 -0.00091 -0.00108 1.85906 A27 1.87186 0.00002 0.00029 0.00101 0.00130 1.87315 A28 1.89219 -0.00025 -0.00018 0.00018 0.00000 1.89218 A29 1.77290 0.00000 -0.00074 0.00088 0.00015 1.77304 A30 1.91337 -0.00001 -0.00094 0.00050 -0.00044 1.91293 A31 1.77191 0.00017 -0.00117 0.00063 -0.00054 1.77137 D1 -1.01844 -0.00001 -0.00138 -0.00294 -0.00432 -1.02276 D2 1.10814 0.00001 -0.00071 -0.00260 -0.00331 1.10483 D3 -3.11022 -0.00001 -0.00196 -0.00277 -0.00473 -3.11495 D4 -3.11445 -0.00001 -0.00152 -0.00307 -0.00459 -3.11904 D5 -0.98788 0.00000 -0.00085 -0.00273 -0.00358 -0.99146 D6 1.07695 -0.00001 -0.00211 -0.00289 -0.00500 1.07195 D7 1.06263 0.00003 -0.00190 -0.00310 -0.00500 1.05763 D8 -3.09398 0.00005 -0.00122 -0.00277 -0.00399 -3.09797 D9 -1.02915 0.00003 -0.00248 -0.00293 -0.00541 -1.03456 D10 1.06601 0.00005 -0.00269 -0.00463 -0.00732 1.05870 D11 -1.08166 -0.00002 -0.00274 -0.00460 -0.00733 -1.08899 D12 3.13039 -0.00012 -0.00189 -0.00643 -0.00832 3.12207 D13 -3.06388 0.00010 -0.00236 -0.00454 -0.00690 -3.07078 D14 1.07164 0.00003 -0.00241 -0.00451 -0.00692 1.06472 D15 -0.99950 -0.00006 -0.00156 -0.00634 -0.00790 -1.00740 D16 -1.05653 0.00001 -0.00185 -0.00485 -0.00671 -1.06324 D17 3.07899 -0.00007 -0.00191 -0.00482 -0.00673 3.07226 D18 1.00785 -0.00016 -0.00106 -0.00665 -0.00771 1.00014 D19 1.29290 -0.00004 0.00008 -0.00178 -0.00170 1.29120 D20 -0.83449 -0.00005 -0.00020 -0.00163 -0.00183 -0.83632 D21 -2.85073 0.00009 -0.00078 -0.00165 -0.00243 -2.85316 D22 -0.47683 0.00008 0.00584 0.02300 0.02884 -0.44799 D23 2.92214 0.00008 0.00504 0.01863 0.02367 2.94581 D24 -2.61814 0.00003 0.00575 0.02380 0.02955 -2.58860 D25 0.78083 0.00002 0.00495 0.01943 0.02437 0.80520 D26 1.64160 0.00002 0.00528 0.02404 0.02932 1.67093 D27 -1.24261 0.00001 0.00448 0.01968 0.02415 -1.21846 D28 -1.50243 0.00019 -0.00197 0.00255 0.00058 -1.50185 D29 0.59106 -0.00002 -0.00139 0.00043 -0.00096 0.59010 D30 2.65425 -0.00005 -0.00119 0.00065 -0.00054 2.65371 D31 -0.65766 -0.00002 -0.00314 -0.01356 -0.01670 -0.67436 D32 -2.78517 -0.00002 -0.00302 -0.01341 -0.01643 -2.80159 D33 1.41177 -0.00006 -0.00331 -0.01499 -0.01830 1.39348 D34 2.74337 -0.00003 -0.00398 -0.01809 -0.02207 2.72131 D35 0.61587 -0.00003 -0.00386 -0.01794 -0.02180 0.59408 D36 -1.47037 -0.00007 -0.00415 -0.01952 -0.02366 -1.49404 D37 -1.92665 0.00005 -0.00521 0.01143 0.00622 -1.92043 D38 1.31188 -0.00009 0.00485 -0.00297 0.00189 1.31376 Item Value Threshold Converged? Maximum Force 0.000517 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.048424 0.001800 NO RMS Displacement 0.014586 0.001200 NO Predicted change in Energy=-8.238342D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.177547 -2.678431 -0.016849 2 6 0 -0.912940 -1.968215 -0.392678 3 1 0 -0.816551 -1.913193 -1.478108 4 1 0 -1.901969 -2.350337 -0.142461 5 6 0 -0.701877 -0.600723 0.228515 6 1 0 -0.773792 -0.648682 1.318453 7 6 0 0.650759 0.014675 -0.139986 8 1 0 0.717871 0.140487 -1.226913 9 6 0 1.784152 -0.804307 0.360242 10 1 0 1.624797 -1.436950 1.224888 11 6 0 3.167180 -0.528667 -0.092636 12 1 0 3.194065 -0.263049 -1.151367 13 1 0 3.821687 -1.384576 0.072198 14 1 0 3.596479 0.320694 0.452983 15 8 0 -1.682293 0.333208 -0.229273 16 8 0 -2.919650 0.032215 0.403971 17 1 0 -3.436532 -0.309078 -0.333695 18 8 0 0.800536 1.315398 0.444615 19 8 0 0.218368 2.294226 -0.411610 20 1 0 -0.725768 2.152428 -0.252660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089246 0.000000 3 H 1.768953 1.091089 0.000000 4 H 1.759845 1.089406 1.775720 0.000000 5 C 2.156848 1.516727 2.155989 2.153832 0.000000 6 H 2.501682 2.165294 3.069457 2.510514 1.093360 7 C 2.820296 2.537885 2.767714 3.479900 1.531056 8 H 3.195673 2.793227 2.575878 3.774096 2.164104 9 C 2.739124 3.032471 3.372360 4.028698 2.497827 10 H 2.516273 3.055957 3.673306 3.891272 2.665605 11 C 3.976736 4.337016 4.439206 5.386765 3.883031 12 H 4.299880 4.511174 4.349112 5.598592 4.146862 13 H 4.204268 4.793062 4.918957 5.808530 4.593637 14 H 4.843425 5.127291 5.309821 6.141815 4.401734 15 O 3.373329 2.432108 2.712087 2.693920 1.429339 16 O 3.878636 2.943341 3.427807 2.647795 2.312988 17 H 4.041683 3.020717 3.278287 2.560897 2.807040 18 O 4.137664 3.797259 4.090921 4.591928 2.444477 19 O 5.003988 4.410059 4.462157 5.112752 3.104407 20 H 4.867581 4.127267 4.247262 4.655157 2.794985 6 7 8 9 10 6 H 0.000000 7 C 2.143929 0.000000 8 H 3.053970 1.096240 0.000000 9 C 2.735957 1.485106 2.132757 0.000000 10 H 2.526529 2.217848 3.053220 1.083164 0.000000 11 C 4.187700 2.574847 2.780911 1.481162 2.222564 12 H 4.689628 2.751078 2.509998 2.136768 3.080135 13 H 4.818000 3.472422 3.694210 2.138044 2.481484 14 H 4.559386 3.020353 3.337800 2.135125 2.751851 15 O 2.045712 2.356388 2.606379 3.695633 4.023045 16 O 2.429940 3.611650 3.987865 4.777807 4.846066 17 H 3.152000 4.104666 4.273056 5.289833 5.414640 18 O 2.664528 1.433901 2.044812 2.338326 2.977189 19 O 3.555025 2.336043 2.356441 3.556450 4.310202 20 H 3.211996 2.545095 2.661046 3.926529 4.537835 11 12 13 14 15 11 C 0.000000 12 H 1.091873 0.000000 13 H 1.090014 1.774498 0.000000 14 H 1.097001 1.754033 1.761722 0.000000 15 O 4.927361 4.998464 5.773687 5.322693 0.000000 16 O 6.132757 6.315360 6.896594 6.522697 1.422198 17 H 6.611757 6.680982 7.348686 7.104838 1.871039 18 O 3.047986 3.281408 4.068896 2.967626 2.753772 19 O 4.094626 3.992702 5.172192 4.006743 2.737033 20 H 4.729579 4.691193 5.770207 4.747105 2.055492 16 17 18 19 20 16 O 0.000000 17 H 0.963223 0.000000 18 O 3.935479 4.604067 0.000000 19 O 3.953356 4.487934 1.424832 0.000000 20 H 3.120831 3.662488 1.875211 0.967866 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 0.207448 -2.677907 0.034928 2 6 0 0.935669 -1.958287 0.406814 3 1 0 0.837060 -1.896457 1.491678 4 1 0 1.928572 -2.333032 0.160818 5 6 0 0.712994 -0.597243 -0.224404 6 1 0 0.787070 -0.652269 -1.313864 7 6 0 -0.645838 0.008246 0.137661 8 1 0 -0.715825 0.141142 1.223563 9 6 0 -1.770842 -0.824688 -0.358449 10 1 0 -1.604296 -1.461953 -1.218334 11 6 0 -3.157066 -0.558616 0.090360 12 1 0 -3.188073 -0.285752 1.147134 13 1 0 -3.803396 -1.421677 -0.069376 14 1 0 -3.593313 0.282855 -0.461933 15 8 0 1.684034 0.348919 0.228217 16 8 0 2.925114 0.054873 -0.400994 17 1 0 3.443951 -0.276394 0.339862 18 8 0 -0.806673 1.303351 -0.456399 19 8 0 -0.234906 2.293560 0.393727 20 1 0 0.710747 2.159356 0.237221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2632944 1.1153778 0.8001245 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 501.5893969354 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 501.5781411407 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.93D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000730 -0.000136 -0.001316 Ang= 0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.836304246 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000086091 0.000090149 -0.000118821 2 6 -0.000119875 -0.000322541 0.000095130 3 1 0.000016109 0.000020632 0.000184880 4 1 0.000195117 0.000183928 -0.000094552 5 6 0.000105792 0.000097243 -0.000250516 6 1 0.000049668 0.000140352 -0.000153056 7 6 -0.000136665 -0.000378978 0.000312351 8 1 0.000009493 0.000040391 0.000192454 9 6 0.000081890 0.000111510 0.000055599 10 1 -0.000012328 0.000034605 -0.000186479 11 6 0.000188744 -0.000074064 0.000019346 12 1 -0.000004158 -0.000062841 0.000143700 13 1 -0.000084737 0.000168565 -0.000031206 14 1 -0.000108808 -0.000116789 -0.000119754 15 8 0.000186410 0.000018479 -0.000104171 16 8 -0.000698145 -0.000344015 -0.000378405 17 1 0.000355303 0.000242191 0.000564575 18 8 -0.000071537 0.000335339 -0.000421276 19 8 -0.000509529 -0.000301253 0.000482967 20 1 0.000643347 0.000117098 -0.000192766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698145 RMS 0.000243011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000708509 RMS 0.000148281 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= -6.52D-06 DEPred=-8.24D-06 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 8.63D-02 DXNew= 6.1225D-01 2.5900D-01 Trust test= 7.91D-01 RLast= 8.63D-02 DXMaxT set to 3.64D-01 ITU= 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00119 0.00412 0.00441 0.00641 0.00889 Eigenvalues --- 0.00976 0.01058 0.01119 0.02998 0.04286 Eigenvalues --- 0.04865 0.05317 0.05631 0.05665 0.06038 Eigenvalues --- 0.07143 0.07292 0.07847 0.08633 0.15529 Eigenvalues --- 0.15823 0.15993 0.16000 0.16002 0.16008 Eigenvalues --- 0.16044 0.16236 0.16762 0.17561 0.18631 Eigenvalues --- 0.19717 0.21666 0.24622 0.25928 0.26575 Eigenvalues --- 0.29895 0.31300 0.33333 0.33374 0.33822 Eigenvalues --- 0.33969 0.34026 0.34059 0.34137 0.34301 Eigenvalues --- 0.34639 0.34824 0.35750 0.37918 0.38734 Eigenvalues --- 0.40178 0.42679 0.52296 0.63635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.76798108D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15560 -0.01399 -0.48044 0.29291 0.04592 Iteration 1 RMS(Cart)= 0.00394993 RMS(Int)= 0.00001041 Iteration 2 RMS(Cart)= 0.00001388 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05838 -0.00016 -0.00011 -0.00027 -0.00038 2.05800 R2 2.06186 -0.00018 -0.00020 -0.00017 -0.00036 2.06150 R3 2.05868 -0.00026 -0.00019 -0.00035 -0.00054 2.05814 R4 2.86620 0.00000 -0.00009 0.00016 0.00007 2.86627 R5 2.06615 -0.00016 -0.00019 -0.00012 -0.00031 2.06584 R6 2.89328 -0.00012 -0.00002 -0.00035 -0.00037 2.89290 R7 2.70106 0.00002 -0.00014 0.00012 -0.00003 2.70103 R8 2.07159 -0.00019 -0.00022 0.00003 -0.00020 2.07140 R9 2.80644 -0.00003 0.00021 -0.00035 -0.00013 2.80631 R10 2.70968 0.00009 -0.00018 0.00001 -0.00017 2.70951 R11 2.04688 -0.00017 -0.00018 -0.00027 -0.00044 2.04644 R12 2.79899 -0.00003 -0.00008 0.00001 -0.00007 2.79892 R13 2.06334 -0.00015 -0.00012 -0.00009 -0.00021 2.06313 R14 2.05983 -0.00019 -0.00019 -0.00031 -0.00050 2.05933 R15 2.07303 -0.00019 -0.00019 -0.00028 -0.00047 2.07257 R16 2.68757 0.00040 -0.00008 0.00055 0.00047 2.68803 R17 1.82023 -0.00071 -0.00041 -0.00052 -0.00093 1.81929 R18 2.69254 -0.00036 -0.00012 -0.00080 -0.00092 2.69163 R19 1.82900 -0.00067 -0.00039 -0.00054 -0.00093 1.82807 A1 1.89282 -0.00003 -0.00002 -0.00022 -0.00025 1.89257 A2 1.88071 0.00005 0.00008 0.00032 0.00040 1.88111 A3 1.93115 0.00009 0.00015 0.00050 0.00065 1.93180 A4 1.90327 0.00004 0.00000 -0.00009 -0.00008 1.90319 A5 1.92802 -0.00007 -0.00022 -0.00025 -0.00046 1.92756 A6 1.92678 -0.00009 0.00001 -0.00026 -0.00025 1.92653 A7 1.93861 0.00009 -0.00015 0.00053 0.00037 1.93899 A8 1.96791 0.00001 0.00004 0.00038 0.00042 1.96833 A9 1.94173 -0.00013 0.00011 -0.00029 -0.00018 1.94155 A10 1.89196 -0.00013 -0.00029 -0.00053 -0.00082 1.89114 A11 1.87845 -0.00006 -0.00039 -0.00020 -0.00059 1.87785 A12 1.84032 0.00022 0.00070 0.00006 0.00075 1.84107 A13 1.91650 -0.00002 -0.00041 0.00011 -0.00031 1.91619 A14 1.95143 0.00008 0.00032 0.00051 0.00083 1.95226 A15 1.93774 0.00007 0.00019 0.00028 0.00047 1.93822 A16 1.92894 -0.00004 -0.00012 -0.00035 -0.00047 1.92847 A17 1.86893 -0.00004 -0.00045 -0.00011 -0.00056 1.86837 A18 1.85793 -0.00005 0.00047 -0.00048 -0.00001 1.85791 A19 2.06996 -0.00006 0.00024 0.00028 0.00053 2.07049 A20 2.10249 0.00006 -0.00017 -0.00017 -0.00034 2.10215 A21 2.08305 0.00000 0.00010 0.00054 0.00064 2.08369 A22 1.94415 -0.00002 -0.00015 -0.00014 -0.00028 1.94387 A23 1.94799 0.00006 0.00019 0.00020 0.00039 1.94838 A24 1.93630 -0.00004 -0.00003 -0.00012 -0.00015 1.93615 A25 1.89955 -0.00002 -0.00001 -0.00005 -0.00006 1.89950 A26 1.85906 0.00000 -0.00014 -0.00029 -0.00043 1.85863 A27 1.87315 0.00001 0.00013 0.00039 0.00052 1.87368 A28 1.89218 -0.00008 0.00037 -0.00033 0.00004 1.89222 A29 1.77304 0.00006 0.00085 -0.00056 0.00029 1.77333 A30 1.91293 0.00026 0.00095 -0.00045 0.00050 1.91342 A31 1.77137 0.00012 0.00098 -0.00069 0.00029 1.77167 D1 -1.02276 -0.00002 -0.00024 0.00089 0.00065 -1.02211 D2 1.10483 -0.00011 -0.00070 0.00086 0.00016 1.10499 D3 -3.11495 0.00008 0.00029 0.00099 0.00128 -3.11367 D4 -3.11904 0.00000 -0.00017 0.00101 0.00084 -3.11820 D5 -0.99146 -0.00009 -0.00063 0.00098 0.00035 -0.99111 D6 1.07195 0.00010 0.00036 0.00110 0.00146 1.07342 D7 1.05763 0.00005 -0.00004 0.00145 0.00141 1.05904 D8 -3.09797 -0.00004 -0.00050 0.00142 0.00092 -3.09705 D9 -1.03456 0.00015 0.00049 0.00154 0.00203 -1.03253 D10 1.05870 0.00001 0.00182 0.00077 0.00259 1.06129 D11 -1.08899 0.00001 0.00205 0.00079 0.00284 -1.08615 D12 3.12207 -0.00002 0.00112 0.00088 0.00200 3.12407 D13 -3.07078 0.00004 0.00144 0.00132 0.00276 -3.06802 D14 1.06472 0.00004 0.00168 0.00133 0.00301 1.06773 D15 -1.00740 0.00001 0.00075 0.00142 0.00217 -1.00524 D16 -1.06324 0.00002 0.00120 0.00087 0.00207 -1.06116 D17 3.07226 0.00003 0.00144 0.00089 0.00232 3.07459 D18 1.00014 -0.00001 0.00051 0.00098 0.00148 1.00162 D19 1.29120 -0.00001 -0.00070 0.00173 0.00103 1.29223 D20 -0.83632 -0.00001 -0.00032 0.00139 0.00107 -0.83525 D21 -2.85316 0.00006 -0.00014 0.00206 0.00191 -2.85125 D22 -0.44799 -0.00001 0.00304 0.00622 0.00926 -0.43872 D23 2.94581 -0.00004 0.00224 0.00323 0.00547 2.95128 D24 -2.58860 -0.00002 0.00344 0.00597 0.00941 -2.57918 D25 0.80520 -0.00005 0.00264 0.00299 0.00563 0.81083 D26 1.67093 0.00008 0.00377 0.00655 0.01032 1.68125 D27 -1.21846 0.00005 0.00297 0.00356 0.00653 -1.21193 D28 -1.50185 0.00003 0.00041 -0.00002 0.00039 -1.50146 D29 0.59010 0.00001 -0.00026 0.00021 -0.00005 0.59005 D30 2.65371 -0.00008 -0.00039 -0.00050 -0.00089 2.65283 D31 -0.67436 0.00000 -0.00189 -0.00440 -0.00628 -0.68065 D32 -2.80159 -0.00001 -0.00191 -0.00438 -0.00629 -2.80788 D33 1.39348 -0.00004 -0.00218 -0.00492 -0.00710 1.38637 D34 2.72131 -0.00002 -0.00271 -0.00737 -0.01008 2.71122 D35 0.59408 -0.00003 -0.00274 -0.00735 -0.01008 0.58399 D36 -1.49404 -0.00006 -0.00301 -0.00790 -0.01090 -1.50494 D37 -1.92043 0.00001 0.00408 -0.00600 -0.00193 -1.92236 D38 1.31376 -0.00009 -0.00237 -0.00049 -0.00286 1.31090 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.018217 0.001800 NO RMS Displacement 0.003949 0.001200 NO Predicted change in Energy=-2.539063D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.179789 -2.679685 -0.014406 2 6 0 -0.913979 -1.969099 -0.391301 3 1 0 -0.816693 -1.915444 -1.476526 4 1 0 -1.903532 -2.349361 -0.141569 5 6 0 -0.702141 -0.600751 0.227828 6 1 0 -0.773950 -0.646615 1.317696 7 6 0 0.650785 0.013496 -0.140714 8 1 0 0.717207 0.140055 -1.227492 9 6 0 1.784303 -0.806434 0.357462 10 1 0 1.623712 -1.446590 1.216036 11 6 0 3.167635 -0.526029 -0.091425 12 1 0 3.196409 -0.260951 -1.150126 13 1 0 3.824915 -1.379041 0.075633 14 1 0 3.591684 0.325529 0.454380 15 8 0 -1.682665 0.332614 -0.230838 16 8 0 -2.919624 0.033625 0.404683 17 1 0 -3.438110 -0.307247 -0.331405 18 8 0 0.802458 1.313850 0.444001 19 8 0 0.221095 2.293677 -0.410822 20 1 0 -0.722749 2.151525 -0.253462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089045 0.000000 3 H 1.768476 1.090897 0.000000 4 H 1.759709 1.089119 1.775278 0.000000 5 C 2.157196 1.516764 2.155542 2.153470 0.000000 6 H 2.502179 2.165466 3.069109 2.510927 1.093194 7 C 2.821175 2.538102 2.767434 3.479602 1.530859 8 H 3.197986 2.794372 2.576809 3.774215 2.163631 9 C 2.739527 3.032023 3.370251 4.028620 2.498302 10 H 2.507414 3.049004 3.664053 3.885812 2.664881 11 C 3.981132 4.339580 4.441154 5.389229 3.883641 12 H 4.305676 4.515404 4.353030 5.602503 4.148845 13 H 4.211583 4.798261 4.923560 5.814103 4.595990 14 H 4.845109 5.126548 5.308874 6.140651 4.398437 15 O 3.373341 2.431977 2.712086 2.692535 1.429326 16 O 3.878709 2.943995 3.429305 2.647538 2.313211 17 H 4.042970 3.022677 3.281680 2.561483 2.807919 18 O 4.138028 3.797584 4.091261 4.591775 2.444637 19 O 5.005216 4.411353 4.464239 5.113154 3.104505 20 H 4.867499 4.127362 4.247935 4.654541 2.794117 6 7 8 9 10 6 H 0.000000 7 C 2.143029 0.000000 8 H 3.052930 1.096136 0.000000 9 C 2.737197 1.485035 2.132279 0.000000 10 H 2.529640 2.217929 3.051233 1.082931 0.000000 11 C 4.187631 2.574500 2.781890 1.481126 2.222743 12 H 4.690696 2.752170 2.512615 2.136450 3.078610 13 H 4.819618 3.472904 3.696435 2.138084 2.479995 14 H 4.555122 3.016685 3.335523 2.134798 2.755620 15 O 2.045143 2.356893 2.605722 3.696403 4.023822 16 O 2.429040 3.611881 3.987714 4.778583 4.846776 17 H 3.151579 4.105886 4.274308 5.291249 5.414306 18 O 2.663048 1.433813 2.044249 2.338186 2.981699 19 O 3.552914 2.335983 2.356091 3.555920 4.313189 20 H 3.209477 2.543713 2.658613 3.925310 4.540015 11 12 13 14 15 11 C 0.000000 12 H 1.091762 0.000000 13 H 1.089749 1.774156 0.000000 14 H 1.096755 1.753466 1.761648 0.000000 15 O 4.927689 5.000277 5.775562 5.318677 0.000000 16 O 6.133030 6.317442 6.898746 6.518037 1.422445 17 H 6.613722 6.685005 7.352955 7.101821 1.871129 18 O 3.043994 3.279062 4.064800 2.959167 2.755734 19 O 4.090826 3.990638 5.168463 3.997880 2.739062 20 H 4.725531 4.688694 5.766666 4.738104 2.056791 16 17 18 19 20 16 O 0.000000 17 H 0.962729 0.000000 18 O 3.936295 4.605608 0.000000 19 O 3.954365 4.490088 1.424347 0.000000 20 H 3.121685 3.663990 1.874676 0.967373 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 0.212228 -2.678751 0.032659 2 6 0 0.938630 -1.958134 0.405578 3 1 0 0.839001 -1.897631 1.490230 4 1 0 1.932359 -2.330238 0.160181 5 6 0 0.714121 -0.596482 -0.223764 6 1 0 0.788204 -0.649482 -1.313156 7 6 0 -0.645506 0.006801 0.138168 8 1 0 -0.715007 0.140523 1.223895 9 6 0 -1.769917 -0.828034 -0.355875 10 1 0 -1.601486 -1.472723 -1.209541 11 6 0 -3.156737 -0.558294 0.088764 12 1 0 -3.189932 -0.285888 1.145475 13 1 0 -3.805154 -1.419040 -0.073171 14 1 0 -3.588388 0.285007 -0.463858 15 8 0 1.684474 0.349960 0.229706 16 8 0 2.925426 0.058822 -0.401662 17 1 0 3.446074 -0.271512 0.337698 18 8 0 -0.809229 1.301317 -0.456174 19 8 0 -0.239143 2.293068 0.392469 20 1 0 0.706339 2.159263 0.237648 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2644333 1.1151083 0.7999538 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 501.5983229960 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 501.5870660682 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.92D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000064 0.000019 -0.000512 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.836308723 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000026038 0.000025678 -0.000043759 2 6 -0.000035994 -0.000130940 0.000052689 3 1 0.000013886 0.000011577 0.000046777 4 1 0.000043982 0.000101263 -0.000036310 5 6 0.000056864 -0.000000666 -0.000044860 6 1 0.000027756 0.000051022 -0.000040645 7 6 -0.000069008 -0.000269246 0.000109551 8 1 0.000017275 0.000045148 0.000054870 9 6 0.000028610 0.000043270 0.000018915 10 1 -0.000004148 -0.000004248 -0.000058644 11 6 0.000067412 -0.000050508 0.000018245 12 1 0.000001655 -0.000031238 0.000026038 13 1 -0.000029247 0.000054849 -0.000001491 14 1 -0.000038099 -0.000017693 -0.000046624 15 8 0.000132973 0.000095939 -0.000169295 16 8 -0.000284840 -0.000149291 -0.000000120 17 1 0.000146875 0.000074334 0.000150963 18 8 -0.000030390 0.000192586 -0.000149550 19 8 -0.000187394 -0.000126911 0.000210050 20 1 0.000167870 0.000085075 -0.000096801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284840 RMS 0.000098162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220613 RMS 0.000060876 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= -4.48D-06 DEPred=-2.54D-06 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 6.1225D-01 9.1503D-02 Trust test= 1.76D+00 RLast= 3.05D-02 DXMaxT set to 3.64D-01 ITU= 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00116 0.00400 0.00449 0.00650 0.00876 Eigenvalues --- 0.00967 0.01024 0.01116 0.03081 0.04303 Eigenvalues --- 0.04907 0.05341 0.05630 0.05656 0.05807 Eigenvalues --- 0.07141 0.07283 0.07723 0.08634 0.15525 Eigenvalues --- 0.15743 0.15988 0.15996 0.16004 0.16017 Eigenvalues --- 0.16058 0.16096 0.16838 0.17314 0.18657 Eigenvalues --- 0.19859 0.21638 0.24707 0.25816 0.26523 Eigenvalues --- 0.30103 0.31556 0.33336 0.33417 0.33833 Eigenvalues --- 0.33966 0.34027 0.34044 0.34147 0.34262 Eigenvalues --- 0.34436 0.34896 0.35636 0.37877 0.38760 Eigenvalues --- 0.39030 0.42721 0.52274 0.53901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.21914720D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49454 -0.36608 -0.24303 0.03926 0.07531 Iteration 1 RMS(Cart)= 0.00324945 RMS(Int)= 0.00000741 Iteration 2 RMS(Cart)= 0.00000841 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05800 -0.00005 -0.00021 -0.00003 -0.00024 2.05776 R2 2.06150 -0.00004 -0.00021 0.00004 -0.00017 2.06132 R3 2.05814 -0.00008 -0.00031 -0.00003 -0.00033 2.05780 R4 2.86627 -0.00001 0.00007 -0.00015 -0.00008 2.86619 R5 2.06584 -0.00004 -0.00017 -0.00001 -0.00019 2.06565 R6 2.89290 -0.00012 -0.00024 -0.00028 -0.00051 2.89239 R7 2.70103 0.00002 -0.00007 0.00017 0.00010 2.70113 R8 2.07140 -0.00005 -0.00013 0.00009 -0.00004 2.07136 R9 2.80631 0.00001 0.00001 -0.00010 -0.00009 2.80622 R10 2.70951 0.00012 -0.00016 0.00041 0.00026 2.70977 R11 2.04644 -0.00004 -0.00026 0.00000 -0.00026 2.04618 R12 2.79892 0.00000 -0.00002 -0.00002 -0.00005 2.79888 R13 2.06313 -0.00003 -0.00011 0.00008 -0.00004 2.06309 R14 2.05933 -0.00006 -0.00029 -0.00006 -0.00034 2.05898 R15 2.07257 -0.00005 -0.00026 -0.00001 -0.00027 2.07230 R16 2.68803 0.00020 0.00019 0.00052 0.00070 2.68874 R17 1.81929 -0.00022 -0.00054 -0.00001 -0.00055 1.81874 R18 2.69163 -0.00009 -0.00055 0.00019 -0.00036 2.69127 R19 1.82807 -0.00019 -0.00056 0.00008 -0.00048 1.82759 A1 1.89257 -0.00001 -0.00014 0.00002 -0.00013 1.89244 A2 1.88111 0.00004 0.00022 0.00037 0.00059 1.88170 A3 1.93180 0.00005 0.00042 0.00022 0.00064 1.93244 A4 1.90319 0.00003 -0.00006 -0.00001 -0.00007 1.90312 A5 1.92756 -0.00003 -0.00028 -0.00013 -0.00041 1.92714 A6 1.92653 -0.00008 -0.00015 -0.00045 -0.00059 1.92594 A7 1.93899 0.00003 0.00020 0.00023 0.00043 1.93941 A8 1.96833 0.00006 0.00029 0.00021 0.00050 1.96883 A9 1.94155 -0.00005 -0.00002 -0.00044 -0.00047 1.94108 A10 1.89114 -0.00006 -0.00046 -0.00004 -0.00050 1.89064 A11 1.87785 0.00000 -0.00037 -0.00001 -0.00038 1.87748 A12 1.84107 0.00003 0.00032 0.00004 0.00036 1.84143 A13 1.91619 0.00001 -0.00031 0.00036 0.00005 1.91624 A14 1.95226 0.00005 0.00064 -0.00015 0.00049 1.95275 A15 1.93822 -0.00006 0.00014 -0.00022 -0.00008 1.93813 A16 1.92847 -0.00002 -0.00022 0.00006 -0.00016 1.92831 A17 1.86837 -0.00002 -0.00043 -0.00014 -0.00057 1.86780 A18 1.85791 0.00004 0.00015 0.00007 0.00022 1.85814 A19 2.07049 -0.00002 0.00034 0.00014 0.00048 2.07096 A20 2.10215 0.00003 -0.00024 0.00001 -0.00024 2.10191 A21 2.08369 0.00000 0.00036 0.00019 0.00055 2.08423 A22 1.94387 -0.00001 -0.00018 -0.00006 -0.00024 1.94363 A23 1.94838 0.00002 0.00025 -0.00005 0.00020 1.94858 A24 1.93615 -0.00001 -0.00007 -0.00001 -0.00008 1.93607 A25 1.89950 -0.00001 -0.00004 -0.00003 -0.00006 1.89943 A26 1.85863 0.00000 -0.00027 -0.00009 -0.00036 1.85827 A27 1.87368 0.00001 0.00030 0.00024 0.00054 1.87422 A28 1.89222 -0.00018 -0.00003 -0.00076 -0.00079 1.89143 A29 1.77333 -0.00006 0.00024 -0.00078 -0.00054 1.77279 A30 1.91342 0.00015 0.00030 0.00042 0.00072 1.91414 A31 1.77167 0.00016 0.00029 0.00073 0.00102 1.77269 D1 -1.02211 -0.00001 0.00033 0.00176 0.00209 -1.02001 D2 1.10499 -0.00002 0.00009 0.00203 0.00212 1.10711 D3 -3.11367 0.00002 0.00067 0.00192 0.00259 -3.11108 D4 -3.11820 -0.00001 0.00042 0.00168 0.00210 -3.11610 D5 -0.99111 -0.00002 0.00018 0.00195 0.00213 -0.98897 D6 1.07342 0.00002 0.00077 0.00184 0.00261 1.07602 D7 1.05904 0.00003 0.00078 0.00207 0.00285 1.06188 D8 -3.09705 0.00002 0.00054 0.00234 0.00288 -3.09418 D9 -1.03253 0.00005 0.00112 0.00223 0.00335 -1.02918 D10 1.06129 0.00000 0.00071 -0.00007 0.00064 1.06193 D11 -1.08615 -0.00001 0.00078 -0.00030 0.00047 -1.08568 D12 3.12407 -0.00005 0.00007 -0.00015 -0.00008 3.12399 D13 -3.06802 0.00004 0.00084 0.00033 0.00117 -3.06685 D14 1.06773 0.00003 0.00090 0.00010 0.00100 1.06873 D15 -1.00524 -0.00001 0.00020 0.00025 0.00045 -1.00478 D16 -1.06116 0.00002 0.00036 0.00032 0.00068 -1.06048 D17 3.07459 0.00001 0.00043 0.00009 0.00051 3.07510 D18 1.00162 -0.00003 -0.00028 0.00024 -0.00003 1.00159 D19 1.29223 -0.00001 0.00041 0.00109 0.00149 1.29372 D20 -0.83525 0.00000 0.00041 0.00109 0.00150 -0.83375 D21 -2.85125 0.00005 0.00095 0.00112 0.00207 -2.84918 D22 -0.43872 0.00002 0.00576 0.00114 0.00690 -0.43183 D23 2.95128 0.00000 0.00363 -0.00041 0.00322 2.95450 D24 -2.57918 -0.00002 0.00587 0.00074 0.00660 -2.57258 D25 0.81083 -0.00003 0.00374 -0.00082 0.00293 0.81375 D26 1.68125 -0.00001 0.00640 0.00084 0.00723 1.68848 D27 -1.21193 -0.00002 0.00428 -0.00072 0.00356 -1.20837 D28 -1.50146 0.00004 0.00121 -0.00059 0.00063 -1.50083 D29 0.59005 0.00001 0.00065 -0.00035 0.00030 0.59034 D30 2.65283 0.00000 0.00026 -0.00032 -0.00006 2.65276 D31 -0.68065 -0.00001 -0.00387 -0.00306 -0.00693 -0.68758 D32 -2.80788 -0.00001 -0.00387 -0.00295 -0.00682 -2.81470 D33 1.38637 -0.00003 -0.00437 -0.00322 -0.00759 1.37879 D34 2.71122 -0.00002 -0.00600 -0.00462 -0.01063 2.70060 D35 0.58399 -0.00002 -0.00601 -0.00451 -0.01052 0.57347 D36 -1.50494 -0.00004 -0.00651 -0.00478 -0.01128 -1.51622 D37 -1.92236 0.00002 0.00155 -0.00132 0.00023 -1.92212 D38 1.31090 -0.00002 -0.00278 0.00134 -0.00143 1.30947 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.012223 0.001800 NO RMS Displacement 0.003249 0.001200 NO Predicted change in Energy=-1.493015D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.183081 -2.681330 -0.013291 2 6 0 -0.915038 -1.969299 -0.391441 3 1 0 -0.815701 -1.916028 -1.476405 4 1 0 -1.905915 -2.346785 -0.143530 5 6 0 -0.701932 -0.600983 0.227217 6 1 0 -0.773515 -0.645985 1.317035 7 6 0 0.651034 0.012526 -0.141280 8 1 0 0.717336 0.139577 -1.227985 9 6 0 1.784611 -0.807690 0.356145 10 1 0 1.623023 -1.453059 1.210445 11 6 0 3.168146 -0.524471 -0.090261 12 1 0 3.198496 -0.263213 -1.149848 13 1 0 3.827774 -1.374523 0.081373 14 1 0 3.587696 0.330757 0.452990 15 8 0 -1.682442 0.332471 -0.231459 16 8 0 -2.918530 0.034491 0.407058 17 1 0 -3.437889 -0.307308 -0.327604 18 8 0 0.803128 1.313025 0.443338 19 8 0 0.221796 2.293460 -0.410490 20 1 0 -0.722022 2.151488 -0.254378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088920 0.000000 3 H 1.768219 1.090804 0.000000 4 H 1.759842 1.088942 1.775015 0.000000 5 C 2.157521 1.516720 2.155137 2.152871 0.000000 6 H 2.502202 2.165659 3.068892 2.511633 1.093094 7 C 2.822940 2.538265 2.766440 3.479129 1.530588 8 H 3.200586 2.794962 2.576321 3.773525 2.163415 9 C 2.742047 3.032544 3.368720 4.029699 2.498449 10 H 2.503635 3.045372 3.657988 3.883993 2.664242 11 C 3.986061 4.341730 4.441718 5.391638 3.883832 12 H 4.309769 4.517418 4.353413 5.604370 4.150149 13 H 4.219439 4.803288 4.927653 5.819886 4.597595 14 H 4.848592 5.126201 5.306648 6.140426 4.395455 15 O 3.373230 2.431593 2.712356 2.689997 1.429377 16 O 3.877507 2.943935 3.431304 2.645564 2.312894 17 H 4.040861 3.021766 3.283839 2.557400 2.807050 18 O 4.139564 3.797709 4.090574 4.591028 2.444451 19 O 5.007019 4.411788 4.464568 5.111780 3.104472 20 H 4.868748 4.127581 4.248153 4.652778 2.794357 6 7 8 9 10 6 H 0.000000 7 C 2.142349 0.000000 8 H 3.052355 1.096114 0.000000 9 C 2.737420 1.484985 2.132101 0.000000 10 H 2.531033 2.218076 3.050032 1.082793 0.000000 11 C 4.187116 2.574261 2.782417 1.481101 2.222952 12 H 4.691365 2.753689 2.514855 2.136245 3.077147 13 H 4.819699 3.473494 3.698884 2.138064 2.478286 14 H 4.552007 3.013041 3.331845 2.134609 2.759652 15 O 2.044837 2.357033 2.605610 3.696714 4.024090 16 O 2.427385 3.611502 3.987973 4.778221 4.846023 17 H 3.149354 4.105643 4.275078 5.290784 5.412132 18 O 2.662118 1.433948 2.043932 2.338448 2.985281 19 O 3.551806 2.336532 2.356495 3.556297 4.315933 20 H 3.209026 2.544255 2.658467 3.925898 4.542873 11 12 13 14 15 11 C 0.000000 12 H 1.091743 0.000000 13 H 1.089567 1.773952 0.000000 14 H 1.096613 1.753103 1.761736 0.000000 15 O 4.927726 5.002182 5.777038 5.314398 0.000000 16 O 6.132486 6.319066 6.899566 6.513130 1.422818 17 H 6.613863 6.687274 7.355003 7.097556 1.870870 18 O 3.042109 3.280328 4.062316 2.952755 2.755883 19 O 4.089531 3.992991 5.167118 3.990876 2.739279 20 H 4.724521 4.690747 5.765945 4.731712 2.057123 16 17 18 19 20 16 O 0.000000 17 H 0.962438 0.000000 18 O 3.935315 4.605003 0.000000 19 O 3.953855 4.490452 1.424157 0.000000 20 H 3.121509 3.664283 1.875076 0.967119 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 0.216678 -2.680192 0.031604 2 6 0 0.940528 -1.957911 0.405901 3 1 0 0.838639 -1.897860 1.490275 4 1 0 1.935715 -2.326886 0.162481 5 6 0 0.714419 -0.596366 -0.222996 6 1 0 0.788479 -0.648471 -1.312333 7 6 0 -0.645502 0.005729 0.138660 8 1 0 -0.715125 0.139909 1.224300 9 6 0 -1.769609 -0.829747 -0.354841 10 1 0 -1.599773 -1.479543 -1.204171 11 6 0 -3.156824 -0.557671 0.087054 12 1 0 -3.191835 -0.289119 1.144672 13 1 0 -3.807303 -1.415725 -0.079609 14 1 0 -3.584196 0.289231 -0.463101 15 8 0 1.684367 0.350474 0.230668 16 8 0 2.924652 0.060727 -0.403487 17 1 0 3.446160 -0.270373 0.334544 18 8 0 -0.809964 1.300339 -0.455600 19 8 0 -0.240387 2.292868 0.392157 20 1 0 0.705136 2.159561 0.238750 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2647888 1.1151359 0.7999868 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 501.6124646646 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 501.6012066824 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.92D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000008 -0.000211 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.836310396 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000140 -0.000016598 0.000011360 2 6 0.000027295 -0.000004609 -0.000002106 3 1 0.000004768 -0.000004055 -0.000022427 4 1 -0.000026226 -0.000003909 0.000005725 5 6 0.000048264 0.000016696 0.000019171 6 1 0.000006010 -0.000002567 0.000013141 7 6 -0.000020783 -0.000070775 -0.000023772 8 1 0.000014741 0.000025905 -0.000010717 9 6 -0.000004738 0.000022883 -0.000028589 10 1 -0.000006789 -0.000010572 0.000014551 11 6 -0.000006356 -0.000038914 0.000012582 12 1 0.000006479 -0.000012336 -0.000032836 13 1 0.000010616 -0.000005786 0.000015105 14 1 0.000003047 0.000034104 -0.000004383 15 8 -0.000005939 0.000027278 -0.000018108 16 8 0.000016374 0.000028100 0.000044223 17 1 -0.000055792 -0.000018285 -0.000044650 18 8 -0.000052466 0.000117188 0.000017125 19 8 0.000083898 -0.000056912 0.000005830 20 1 -0.000042263 -0.000026834 0.000028774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117188 RMS 0.000031338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097391 RMS 0.000024490 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= -1.67D-06 DEPred=-1.49D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 6.1225D-01 8.2770D-02 Trust test= 1.12D+00 RLast= 2.76D-02 DXMaxT set to 3.64D-01 ITU= 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00098 0.00357 0.00453 0.00658 0.00761 Eigenvalues --- 0.00978 0.01039 0.01116 0.03034 0.04292 Eigenvalues --- 0.04888 0.05341 0.05633 0.05664 0.05836 Eigenvalues --- 0.07137 0.07282 0.07739 0.08647 0.15512 Eigenvalues --- 0.15822 0.15979 0.16000 0.16008 0.16020 Eigenvalues --- 0.16088 0.16208 0.16840 0.17807 0.18776 Eigenvalues --- 0.19849 0.21566 0.24874 0.25948 0.27459 Eigenvalues --- 0.29970 0.31190 0.33373 0.33421 0.33831 Eigenvalues --- 0.33944 0.34033 0.34048 0.34157 0.34260 Eigenvalues --- 0.34548 0.34847 0.35377 0.37722 0.38498 Eigenvalues --- 0.39473 0.43162 0.52273 0.58622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.27231948D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01216 0.13763 -0.15996 -0.04228 0.05244 Iteration 1 RMS(Cart)= 0.00173739 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000259 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 2.05776 0.00001 -0.00007 0.00005 -0.00003 2.05773 R2 2.06132 0.00002 -0.00006 0.00006 0.00000 2.06132 R3 2.05780 0.00003 -0.00010 0.00007 -0.00004 2.05777 R4 2.86619 0.00003 0.00002 0.00004 0.00006 2.86624 R5 2.06565 0.00001 -0.00005 0.00001 -0.00004 2.06561 R6 2.89239 -0.00002 -0.00010 -0.00009 -0.00018 2.89221 R7 2.70113 0.00006 0.00000 0.00019 0.00019 2.70132 R8 2.07136 0.00001 -0.00005 0.00004 0.00000 2.07135 R9 2.80622 0.00000 -0.00004 0.00000 -0.00003 2.80618 R10 2.70977 0.00005 0.00001 0.00021 0.00021 2.70998 R11 2.04618 0.00002 -0.00007 0.00003 -0.00003 2.04615 R12 2.79888 0.00001 -0.00001 0.00003 0.00002 2.79889 R13 2.06309 0.00003 -0.00006 0.00011 0.00006 2.06315 R14 2.05898 0.00001 -0.00008 0.00001 -0.00007 2.05892 R15 2.07230 0.00003 -0.00008 0.00006 -0.00001 2.07229 R16 2.68874 0.00003 0.00009 0.00028 0.00037 2.68910 R17 1.81874 0.00007 -0.00018 0.00013 -0.00005 1.81869 R18 2.69127 -0.00010 -0.00021 -0.00007 -0.00028 2.69099 R19 1.82759 0.00005 -0.00018 0.00011 -0.00007 1.82752 A1 1.89244 0.00000 -0.00005 0.00003 -0.00002 1.89243 A2 1.88170 0.00000 0.00010 0.00002 0.00013 1.88183 A3 1.93244 0.00001 0.00012 0.00011 0.00023 1.93267 A4 1.90312 0.00000 -0.00002 -0.00001 -0.00003 1.90309 A5 1.92714 0.00001 -0.00009 0.00001 -0.00007 1.92707 A6 1.92594 -0.00001 -0.00007 -0.00016 -0.00023 1.92571 A7 1.93941 0.00000 0.00009 0.00001 0.00010 1.93952 A8 1.96883 0.00001 0.00010 0.00003 0.00013 1.96896 A9 1.94108 0.00001 -0.00003 -0.00005 -0.00008 1.94100 A10 1.89064 0.00000 -0.00017 0.00001 -0.00016 1.89048 A11 1.87748 0.00000 -0.00011 0.00001 -0.00010 1.87738 A12 1.84143 -0.00002 0.00011 -0.00001 0.00009 1.84152 A13 1.91624 0.00001 -0.00002 0.00011 0.00009 1.91633 A14 1.95275 0.00001 0.00015 0.00004 0.00019 1.95294 A15 1.93813 -0.00004 0.00003 -0.00024 -0.00021 1.93793 A16 1.92831 -0.00001 -0.00007 0.00010 0.00004 1.92834 A17 1.86780 0.00000 -0.00011 -0.00011 -0.00022 1.86758 A18 1.85814 0.00002 0.00000 0.00009 0.00009 1.85822 A19 2.07096 -0.00002 -0.00001 0.00001 0.00001 2.07097 A20 2.10191 0.00003 0.00004 0.00002 0.00005 2.10196 A21 2.08423 0.00000 0.00006 0.00008 0.00014 2.08437 A22 1.94363 0.00000 -0.00002 -0.00004 -0.00006 1.94356 A23 1.94858 0.00000 0.00006 0.00001 0.00007 1.94865 A24 1.93607 0.00000 -0.00003 0.00002 -0.00001 1.93606 A25 1.89943 0.00000 -0.00001 -0.00004 -0.00005 1.89938 A26 1.85827 0.00000 -0.00003 -0.00009 -0.00012 1.85815 A27 1.87422 0.00000 0.00003 0.00014 0.00018 1.87440 A28 1.89143 0.00005 -0.00003 -0.00002 -0.00005 1.89138 A29 1.77279 0.00003 0.00002 0.00005 0.00006 1.77285 A30 1.91414 -0.00008 0.00007 -0.00017 -0.00011 1.91404 A31 1.77269 -0.00006 0.00009 -0.00020 -0.00011 1.77257 D1 -1.02001 0.00001 0.00034 0.00110 0.00144 -1.01858 D2 1.10711 0.00001 0.00026 0.00114 0.00140 1.10851 D3 -3.11108 0.00000 0.00044 0.00111 0.00155 -3.10953 D4 -3.11610 0.00000 0.00038 0.00098 0.00136 -3.11474 D5 -0.98897 0.00001 0.00029 0.00103 0.00132 -0.98766 D6 1.07602 -0.00001 0.00048 0.00099 0.00147 1.07749 D7 1.06188 0.00001 0.00050 0.00109 0.00159 1.06348 D8 -3.09418 0.00001 0.00042 0.00113 0.00155 -3.09262 D9 -1.02918 0.00000 0.00060 0.00110 0.00170 -1.02747 D10 1.06193 0.00001 0.00027 0.00072 0.00099 1.06291 D11 -1.08568 0.00000 0.00026 0.00048 0.00074 -1.08493 D12 3.12399 0.00000 0.00014 0.00051 0.00064 3.12464 D13 -3.06685 0.00001 0.00033 0.00076 0.00109 -3.06576 D14 1.06873 0.00000 0.00032 0.00053 0.00085 1.06958 D15 -1.00478 0.00000 0.00020 0.00055 0.00075 -1.00404 D16 -1.06048 0.00001 0.00017 0.00077 0.00094 -1.05954 D17 3.07510 0.00000 0.00016 0.00054 0.00070 3.07580 D18 1.00159 -0.00001 0.00004 0.00056 0.00060 1.00219 D19 1.29372 0.00001 0.00026 0.00046 0.00072 1.29444 D20 -0.83375 0.00000 0.00024 0.00047 0.00071 -0.83304 D21 -2.84918 0.00001 0.00044 0.00046 0.00089 -2.84829 D22 -0.43183 0.00000 0.00035 -0.00011 0.00025 -0.43158 D23 2.95450 0.00000 -0.00005 -0.00064 -0.00069 2.95381 D24 -2.57258 -0.00002 0.00032 -0.00035 -0.00003 -2.57261 D25 0.81375 -0.00002 -0.00008 -0.00088 -0.00097 0.81278 D26 1.68848 -0.00003 0.00048 -0.00032 0.00017 1.68865 D27 -1.20837 -0.00003 0.00008 -0.00085 -0.00077 -1.20915 D28 -1.50083 0.00002 0.00030 0.00046 0.00076 -1.50007 D29 0.59034 0.00001 0.00023 0.00039 0.00062 0.59096 D30 2.65276 0.00001 0.00010 0.00050 0.00059 2.65335 D31 -0.68758 -0.00002 -0.00040 -0.00326 -0.00367 -0.69125 D32 -2.81470 -0.00002 -0.00041 -0.00319 -0.00361 -2.81831 D33 1.37879 -0.00002 -0.00048 -0.00339 -0.00387 1.37492 D34 2.70060 -0.00002 -0.00080 -0.00379 -0.00459 2.69600 D35 0.57347 -0.00001 -0.00081 -0.00372 -0.00453 0.56894 D36 -1.51622 -0.00002 -0.00087 -0.00392 -0.00479 -1.52102 D37 -1.92212 -0.00002 -0.00024 -0.00279 -0.00302 -1.92514 D38 1.30947 0.00001 -0.00077 -0.00045 -0.00121 1.30826 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.007260 0.001800 NO RMS Displacement 0.001737 0.001200 NO Predicted change in Energy=-3.877444D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.183719 -2.681919 -0.011933 2 6 0 -0.914571 -1.969494 -0.391435 3 1 0 -0.813488 -1.916636 -1.476259 4 1 0 -1.906140 -2.346075 -0.145001 5 6 0 -0.701760 -0.601001 0.227009 6 1 0 -0.773696 -0.645659 1.316799 7 6 0 0.651187 0.012611 -0.140975 8 1 0 0.717638 0.140457 -1.227576 9 6 0 1.784843 -0.807680 0.356090 10 1 0 1.623256 -1.453654 1.209910 11 6 0 3.168287 -0.524664 -0.090760 12 1 0 3.198733 -0.267055 -1.151268 13 1 0 3.828696 -1.373428 0.083991 14 1 0 3.586705 0.332976 0.449541 15 8 0 -1.682370 0.332239 -0.232191 16 8 0 -2.918486 0.034721 0.406924 17 1 0 -3.438988 -0.304966 -0.327873 18 8 0 0.802926 1.312956 0.444356 19 8 0 0.220784 2.293386 -0.408680 20 1 0 -0.722862 2.150007 -0.253038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088906 0.000000 3 H 1.768196 1.090805 0.000000 4 H 1.759896 1.088923 1.774980 0.000000 5 C 2.157703 1.516751 2.155111 2.152721 0.000000 6 H 2.501990 2.165744 3.068899 2.512111 1.093074 7 C 2.823864 2.538320 2.765909 3.478985 1.530490 8 H 3.202505 2.795555 2.576397 3.773463 2.163393 9 C 2.742890 3.032398 3.367285 4.030025 2.498515 10 H 2.503335 3.044825 3.656169 3.884434 2.664360 11 C 3.986967 4.341390 4.439789 5.391687 3.883822 12 H 4.309365 4.516072 4.350247 5.603090 4.150303 13 H 4.221471 4.804154 4.927405 5.821239 4.598057 14 H 4.849602 5.125436 5.303881 6.140207 4.394630 15 O 3.373369 2.431635 2.712951 2.689060 1.429475 16 O 3.877438 2.944474 3.432956 2.645309 2.313089 17 H 4.043081 3.024463 3.287784 2.559140 2.808549 18 O 4.140131 3.797738 4.090454 4.590739 2.444289 19 O 5.007464 4.411516 4.464721 5.110571 3.103653 20 H 4.867886 4.126281 4.247596 4.650438 2.792657 6 7 8 9 10 6 H 0.000000 7 C 2.142129 0.000000 8 H 3.052195 1.096111 0.000000 9 C 2.737761 1.484967 2.132109 0.000000 10 H 2.531731 2.218049 3.050028 1.082775 0.000000 11 C 4.187492 2.574291 2.782160 1.481111 2.223036 12 H 4.692003 2.754794 2.515496 2.136232 3.076574 13 H 4.819904 3.473942 3.700099 2.138093 2.477518 14 H 4.552248 3.011413 3.328863 2.134605 2.761402 15 O 2.044833 2.357112 2.605305 3.696899 4.024455 16 O 2.427120 3.611544 3.988003 4.778444 4.846386 17 H 3.150365 4.106741 4.276144 5.292347 5.413924 18 O 2.661402 1.434062 2.043864 2.338600 2.985489 19 O 3.550247 2.336418 2.356387 3.556370 4.315910 20 H 3.206668 2.543429 2.657641 3.925244 4.542121 11 12 13 14 15 11 C 0.000000 12 H 1.091773 0.000000 13 H 1.089531 1.773916 0.000000 14 H 1.096606 1.753040 1.761818 0.000000 15 O 4.927795 5.002902 5.777640 5.312995 0.000000 16 O 6.132650 6.319762 6.900118 6.512164 1.423013 17 H 6.615178 6.688704 7.357342 7.097303 1.871067 18 O 3.042717 3.283648 4.062241 2.951239 2.756123 19 O 4.090264 3.996934 5.167715 3.988631 2.738474 20 H 4.724536 4.693390 5.765836 4.729439 2.055571 16 17 18 19 20 16 O 0.000000 17 H 0.962412 0.000000 18 O 3.934995 4.605197 0.000000 19 O 3.952441 4.489086 1.424010 0.000000 20 H 3.119415 3.661944 1.874845 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 0.216336 -2.680841 0.029043 2 6 0 0.939347 -1.958618 0.405028 3 1 0 0.835778 -1.899512 1.489294 4 1 0 1.935073 -2.326906 0.162856 5 6 0 0.713999 -0.596493 -0.222959 6 1 0 0.788349 -0.647725 -1.312298 7 6 0 -0.645675 0.006009 0.138539 8 1 0 -0.715366 0.140456 1.224139 9 6 0 -1.770179 -0.828888 -0.354984 10 1 0 -1.600602 -1.478916 -1.204166 11 6 0 -3.157187 -0.556735 0.087543 12 1 0 -3.192124 -0.292349 1.146244 13 1 0 -3.808768 -1.413212 -0.082657 14 1 0 -3.583172 0.293041 -0.459231 15 8 0 1.684405 0.349561 0.231674 16 8 0 2.924585 0.060146 -0.403273 17 1 0 3.447124 -0.269391 0.334693 18 8 0 -0.809334 1.300823 -0.455772 19 8 0 -0.238559 2.292715 0.391676 20 1 0 0.706752 2.157741 0.238646 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2648857 1.1151669 0.7999933 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 501.6147853375 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 501.6035281764 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000109 0.000005 0.000208 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.836310907 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005757 -0.000010528 0.000022673 2 6 0.000015934 0.000036586 -0.000017673 3 1 -0.000001089 -0.000008421 -0.000023461 4 1 -0.000031422 -0.000019793 0.000010371 5 6 -0.000001414 -0.000029813 0.000031360 6 1 -0.000002021 -0.000015310 0.000021475 7 6 0.000013508 0.000025813 -0.000035395 8 1 0.000012475 0.000008047 -0.000018844 9 6 -0.000015786 -0.000000311 -0.000028422 10 1 -0.000004751 -0.000005679 0.000024909 11 6 -0.000021609 -0.000027919 0.000008260 12 1 0.000006987 -0.000010484 -0.000034213 13 1 0.000009841 -0.000009521 0.000016214 14 1 0.000004524 0.000035606 -0.000000712 15 8 -0.000072052 -0.000011787 0.000018638 16 8 0.000115791 0.000053141 0.000049492 17 1 -0.000036215 -0.000032276 -0.000079950 18 8 -0.000009914 0.000016502 0.000056618 19 8 0.000101144 0.000013048 -0.000042304 20 1 -0.000089687 -0.000006903 0.000020965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115791 RMS 0.000034986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093270 RMS 0.000021949 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= -5.11D-07 DEPred=-3.88D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.22D-02 DXMaxT set to 3.64D-01 ITU= 0 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00073 0.00236 0.00474 0.00544 0.00756 Eigenvalues --- 0.00979 0.01108 0.01184 0.03071 0.04303 Eigenvalues --- 0.04908 0.05325 0.05637 0.05664 0.06049 Eigenvalues --- 0.07135 0.07281 0.07825 0.08683 0.15506 Eigenvalues --- 0.15933 0.15996 0.16003 0.16008 0.16078 Eigenvalues --- 0.16173 0.16404 0.17465 0.17914 0.18845 Eigenvalues --- 0.20075 0.21660 0.24819 0.26277 0.28254 Eigenvalues --- 0.30522 0.32174 0.33375 0.33504 0.33866 Eigenvalues --- 0.33932 0.34051 0.34062 0.34176 0.34350 Eigenvalues --- 0.34760 0.34821 0.35837 0.38082 0.39125 Eigenvalues --- 0.43323 0.44311 0.52509 0.62607 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.05815890D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52577 -0.20131 -0.42160 0.05340 0.04373 Iteration 1 RMS(Cart)= 0.00348845 RMS(Int)= 0.00001315 Iteration 2 RMS(Cart)= 0.00001368 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05773 0.00002 -0.00006 0.00002 -0.00004 2.05770 R2 2.06132 0.00002 -0.00003 0.00003 0.00001 2.06133 R3 2.05777 0.00004 -0.00009 0.00005 -0.00003 2.05773 R4 2.86624 0.00001 0.00000 0.00011 0.00011 2.86636 R5 2.06561 0.00002 -0.00005 0.00001 -0.00004 2.06557 R6 2.89221 0.00003 -0.00024 0.00004 -0.00020 2.89201 R7 2.70132 0.00000 0.00014 0.00009 0.00024 2.70155 R8 2.07135 0.00002 -0.00002 0.00001 0.00000 2.07135 R9 2.80618 -0.00001 -0.00006 -0.00003 -0.00008 2.80610 R10 2.70998 0.00004 0.00026 0.00016 0.00041 2.71040 R11 2.04615 0.00002 -0.00005 0.00000 -0.00005 2.04610 R12 2.79889 0.00000 0.00000 0.00003 0.00003 2.79892 R13 2.06315 0.00003 0.00002 0.00012 0.00013 2.06329 R14 2.05892 0.00002 -0.00009 -0.00004 -0.00013 2.05879 R15 2.07229 0.00003 -0.00005 0.00005 0.00000 2.07228 R16 2.68910 -0.00009 0.00040 -0.00002 0.00038 2.68949 R17 1.81869 0.00009 -0.00014 0.00008 -0.00006 1.81864 R18 2.69099 0.00001 -0.00021 -0.00015 -0.00037 2.69062 R19 1.82752 0.00009 -0.00012 0.00005 -0.00007 1.82745 A1 1.89243 0.00000 -0.00003 0.00002 -0.00001 1.89242 A2 1.88183 0.00000 0.00025 -0.00008 0.00017 1.88200 A3 1.93267 -0.00001 0.00026 0.00005 0.00031 1.93298 A4 1.90309 -0.00001 -0.00003 -0.00004 -0.00007 1.90302 A5 1.92707 0.00002 -0.00013 0.00010 -0.00004 1.92703 A6 1.92571 0.00001 -0.00030 -0.00005 -0.00035 1.92536 A7 1.93952 -0.00001 0.00016 -0.00002 0.00014 1.93966 A8 1.96896 0.00000 0.00019 0.00008 0.00028 1.96924 A9 1.94100 0.00000 -0.00018 -0.00002 -0.00020 1.94080 A10 1.89048 0.00001 -0.00021 -0.00002 -0.00023 1.89025 A11 1.87738 0.00001 -0.00013 -0.00003 -0.00017 1.87721 A12 1.84152 -0.00001 0.00014 0.00001 0.00015 1.84168 A13 1.91633 0.00001 0.00014 0.00005 0.00019 1.91653 A14 1.95294 -0.00003 0.00015 0.00002 0.00017 1.95311 A15 1.93793 0.00002 -0.00017 0.00004 -0.00013 1.93780 A16 1.92834 0.00001 0.00000 0.00000 0.00000 1.92834 A17 1.86758 0.00000 -0.00024 -0.00006 -0.00030 1.86728 A18 1.85822 0.00000 0.00010 -0.00005 0.00004 1.85827 A19 2.07097 -0.00001 0.00001 -0.00005 -0.00004 2.07093 A20 2.10196 0.00000 0.00008 -0.00007 0.00001 2.10198 A21 2.08437 0.00001 0.00014 0.00013 0.00027 2.08465 A22 1.94356 0.00001 -0.00006 -0.00004 -0.00010 1.94346 A23 1.94865 0.00000 0.00006 0.00008 0.00014 1.94878 A24 1.93606 0.00000 -0.00003 0.00000 -0.00003 1.93603 A25 1.89938 0.00000 -0.00004 -0.00006 -0.00011 1.89928 A26 1.85815 0.00000 -0.00009 -0.00017 -0.00026 1.85789 A27 1.87440 0.00000 0.00016 0.00019 0.00036 1.87475 A28 1.89138 -0.00001 -0.00029 -0.00001 -0.00030 1.89109 A29 1.77285 -0.00003 -0.00018 -0.00005 -0.00022 1.77263 A30 1.91404 -0.00001 0.00015 -0.00013 0.00002 1.91406 A31 1.77257 0.00000 0.00027 -0.00020 0.00007 1.77264 D1 -1.01858 0.00001 0.00156 0.00107 0.00263 -1.01595 D2 1.10851 0.00001 0.00155 0.00108 0.00264 1.11114 D3 -3.10953 0.00000 0.00174 0.00114 0.00288 -3.10665 D4 -3.11474 0.00000 0.00152 0.00095 0.00246 -3.11228 D5 -0.98766 0.00001 0.00151 0.00096 0.00247 -0.98519 D6 1.07749 0.00000 0.00169 0.00102 0.00271 1.08020 D7 1.06348 0.00000 0.00184 0.00096 0.00281 1.06629 D8 -3.09262 0.00000 0.00184 0.00098 0.00281 -3.08981 D9 -1.02747 -0.00001 0.00202 0.00103 0.00306 -1.02442 D10 1.06291 -0.00001 0.00079 0.00004 0.00084 1.06375 D11 -1.08493 0.00000 0.00059 0.00000 0.00059 -1.08435 D12 3.12464 0.00001 0.00048 0.00002 0.00051 3.12515 D13 -3.06576 -0.00001 0.00099 0.00005 0.00104 -3.06472 D14 1.06958 -0.00001 0.00078 0.00001 0.00079 1.07036 D15 -1.00404 0.00001 0.00067 0.00004 0.00071 -1.00333 D16 -1.05954 0.00000 0.00081 0.00001 0.00082 -1.05872 D17 3.07580 0.00000 0.00060 -0.00004 0.00057 3.07637 D18 1.00219 0.00001 0.00050 -0.00001 0.00049 1.00268 D19 1.29444 0.00000 0.00084 0.00010 0.00094 1.29539 D20 -0.83304 0.00000 0.00083 0.00016 0.00100 -0.83205 D21 -2.84829 -0.00001 0.00106 0.00020 0.00126 -2.84703 D22 -0.43158 -0.00002 0.00021 -0.00099 -0.00079 -0.43236 D23 2.95381 -0.00002 -0.00088 -0.00107 -0.00196 2.95186 D24 -2.57261 -0.00002 -0.00008 -0.00107 -0.00115 -2.57376 D25 0.81278 -0.00001 -0.00117 -0.00115 -0.00232 0.81046 D26 1.68865 -0.00002 0.00015 -0.00097 -0.00082 1.68783 D27 -1.20915 -0.00001 -0.00094 -0.00105 -0.00199 -1.21114 D28 -1.50007 -0.00003 0.00054 -0.00097 -0.00043 -1.50050 D29 0.59096 -0.00001 0.00047 -0.00092 -0.00045 0.59051 D30 2.65335 0.00000 0.00040 -0.00098 -0.00058 2.65277 D31 -0.69125 -0.00002 -0.00284 -0.00541 -0.00824 -0.69949 D32 -2.81831 -0.00002 -0.00278 -0.00535 -0.00813 -2.82644 D33 1.37492 -0.00002 -0.00301 -0.00564 -0.00865 1.36627 D34 2.69600 -0.00001 -0.00392 -0.00546 -0.00938 2.68663 D35 0.56894 -0.00001 -0.00386 -0.00540 -0.00926 0.55968 D36 -1.52102 -0.00001 -0.00409 -0.00570 -0.00979 -1.53080 D37 -1.92514 0.00001 -0.00160 0.00049 -0.00110 -1.92625 D38 1.30826 0.00002 -0.00091 0.00194 0.00103 1.30929 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.017672 0.001800 NO RMS Displacement 0.003489 0.001200 NO Predicted change in Energy=-5.656647D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.185245 -2.682939 -0.010722 2 6 0 -0.914134 -1.969587 -0.392194 3 1 0 -0.810051 -1.916882 -1.476745 4 1 0 -1.906909 -2.344726 -0.148513 5 6 0 -0.701694 -0.601188 0.226733 6 1 0 -0.774132 -0.645979 1.316463 7 6 0 0.651210 0.012901 -0.140179 8 1 0 0.718136 0.142043 -1.226595 9 6 0 1.784923 -0.807489 0.356462 10 1 0 1.623437 -1.453685 1.210101 11 6 0 3.168136 -0.525271 -0.091653 12 1 0 3.198774 -0.276407 -1.154315 13 1 0 3.830237 -1.371072 0.090478 14 1 0 3.584143 0.337963 0.441552 15 8 0 -1.682531 0.331911 -0.232656 16 8 0 -2.918448 0.034326 0.407264 17 1 0 -3.439384 -0.304769 -0.327459 18 8 0 0.802360 1.312970 0.446450 19 8 0 0.220934 2.293945 -0.406127 20 1 0 -0.722787 2.151057 -0.250714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088885 0.000000 3 H 1.768177 1.090808 0.000000 4 H 1.759972 1.088904 1.774922 0.000000 5 C 2.157960 1.516811 2.155140 2.152505 0.000000 6 H 2.501483 2.165883 3.068956 2.512982 1.093053 7 C 2.825591 2.538517 2.765095 3.478856 1.530385 8 H 3.205459 2.796338 2.576257 3.773213 2.163439 9 C 2.744758 3.032468 3.365307 4.030846 2.498530 10 H 2.504557 3.045122 3.654526 3.886274 2.664582 11 C 3.988389 4.340657 4.436332 5.391635 3.883648 12 H 4.307062 4.512615 4.343478 5.599784 4.150473 13 H 4.225557 4.806272 4.928121 5.824085 4.598879 14 H 4.851668 5.123906 5.298408 6.139759 4.392784 15 O 3.373491 2.431621 2.714047 2.687343 1.429599 16 O 3.876680 2.944839 3.435410 2.644237 2.313109 17 H 4.042949 3.025343 3.291376 2.557719 2.808904 18 O 4.141456 3.798007 4.090292 4.590518 2.444270 19 O 5.009062 4.412060 4.465447 5.109926 3.103796 20 H 4.869710 4.127510 4.249576 4.650232 2.793431 6 7 8 9 10 6 H 0.000000 7 C 2.141851 0.000000 8 H 3.052046 1.096109 0.000000 9 C 2.737965 1.484923 2.132068 0.000000 10 H 2.532201 2.217962 3.050149 1.082750 0.000000 11 C 4.187940 2.574277 2.781349 1.481126 2.223199 12 H 4.693113 2.757219 2.516722 2.136228 3.075409 13 H 4.819649 3.474881 3.702617 2.138150 2.475954 14 H 4.552820 3.007686 3.321912 2.134594 2.764966 15 O 2.044805 2.357258 2.605219 3.697098 4.024839 16 O 2.426427 3.611456 3.988213 4.778382 4.846385 17 H 3.149995 4.107182 4.277038 5.292812 5.414449 18 O 2.660777 1.434281 2.043830 2.338777 2.985250 19 O 3.549735 2.336456 2.356069 3.556191 4.315546 20 H 3.206570 2.543974 2.657958 3.925592 4.542348 11 12 13 14 15 11 C 0.000000 12 H 1.091844 0.000000 13 H 1.089463 1.773851 0.000000 14 H 1.096604 1.752927 1.761992 0.000000 15 O 4.927841 5.004663 5.778857 5.309656 0.000000 16 O 6.132584 6.321036 6.900743 6.509767 1.423216 17 H 6.615402 6.689517 7.359284 7.094675 1.871064 18 O 3.043942 3.291105 4.061877 2.947708 2.756510 19 O 4.090583 4.004251 5.167788 3.981909 2.739133 20 H 4.725180 4.699758 5.766441 4.724002 2.056873 16 17 18 19 20 16 O 0.000000 17 H 0.962381 0.000000 18 O 3.934575 4.605258 0.000000 19 O 3.952620 4.489702 1.423816 0.000000 20 H 3.120002 3.662904 1.874700 0.967047 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 0.217658 -2.681849 0.025829 2 6 0 0.938736 -1.959096 0.404439 3 1 0 0.832146 -1.901136 1.488479 4 1 0 1.935628 -2.325769 0.164710 5 6 0 0.713874 -0.596487 -0.222816 6 1 0 0.788753 -0.646877 -1.312137 7 6 0 -0.645723 0.006260 0.138111 8 1 0 -0.715920 0.141032 1.223636 9 6 0 -1.770332 -0.828209 -0.355763 10 1 0 -1.600881 -1.477712 -1.205339 11 6 0 -3.157096 -0.557140 0.088243 12 1 0 -3.192150 -0.302433 1.149384 13 1 0 -3.810442 -1.410514 -0.090139 14 1 0 -3.580663 0.298814 -0.450715 15 8 0 1.684566 0.348952 0.232878 16 8 0 2.924546 0.059942 -0.403101 17 1 0 3.447469 -0.269698 0.334507 18 8 0 -0.808680 1.301341 -0.456340 19 8 0 -0.238576 2.292967 0.391545 20 1 0 0.706800 2.158556 0.238645 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2641958 1.1152102 0.7999636 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 501.5961216626 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 501.5848648042 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000176 0.000039 0.000057 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.836311666 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000015521 -0.000006549 0.000036636 2 6 0.000026314 0.000097958 -0.000034510 3 1 -0.000008601 -0.000010100 -0.000022609 4 1 -0.000030266 -0.000049996 0.000022867 5 6 -0.000052101 -0.000018378 0.000031094 6 1 -0.000013835 -0.000036489 0.000028694 7 6 0.000054263 0.000141551 -0.000070978 8 1 0.000000370 -0.000009832 -0.000017604 9 6 -0.000016255 -0.000040314 -0.000022968 10 1 -0.000003034 -0.000002328 0.000037853 11 6 -0.000035583 -0.000012266 0.000002547 12 1 0.000006591 -0.000009213 -0.000033354 13 1 0.000007898 -0.000013877 0.000015518 14 1 0.000002520 0.000033312 0.000003720 15 8 -0.000094394 -0.000057991 0.000101859 16 8 0.000214148 0.000089781 -0.000002117 17 1 -0.000061738 -0.000041427 -0.000094159 18 8 0.000027297 -0.000119644 0.000099299 19 8 0.000074236 0.000080264 -0.000094164 20 1 -0.000113351 -0.000014461 0.000012377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214148 RMS 0.000059244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184616 RMS 0.000036290 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= -7.58D-07 DEPred=-5.66D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 2.40D-02 DXMaxT set to 3.64D-01 ITU= 0 0 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00060 0.00156 0.00478 0.00516 0.00756 Eigenvalues --- 0.00988 0.01108 0.01199 0.03145 0.04315 Eigenvalues --- 0.04914 0.05326 0.05648 0.05665 0.06144 Eigenvalues --- 0.07134 0.07281 0.07925 0.08712 0.15510 Eigenvalues --- 0.15967 0.15996 0.16006 0.16015 0.16071 Eigenvalues --- 0.16277 0.16809 0.17742 0.17949 0.19278 Eigenvalues --- 0.20016 0.21839 0.24822 0.26292 0.29843 Eigenvalues --- 0.30540 0.32313 0.33361 0.33525 0.33867 Eigenvalues --- 0.33927 0.34050 0.34065 0.34197 0.34361 Eigenvalues --- 0.34790 0.34852 0.35739 0.38199 0.39214 Eigenvalues --- 0.43425 0.49003 0.52670 0.63337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.97507670D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.63310 -0.15001 -0.52210 -0.11420 0.15320 Iteration 1 RMS(Cart)= 0.00553066 RMS(Int)= 0.00002966 Iteration 2 RMS(Cart)= 0.00003158 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05770 0.00003 0.00003 -0.00001 0.00002 2.05771 R2 2.06133 0.00002 0.00007 -0.00002 0.00005 2.06137 R3 2.05773 0.00005 0.00006 0.00000 0.00005 2.05779 R4 2.86636 -0.00003 0.00009 -0.00002 0.00007 2.86643 R5 2.06557 0.00003 0.00001 0.00001 0.00003 2.06560 R6 2.89201 0.00003 -0.00014 -0.00005 -0.00018 2.89182 R7 2.70155 -0.00005 0.00024 -0.00007 0.00017 2.70172 R8 2.07135 0.00002 0.00003 -0.00005 -0.00002 2.07132 R9 2.80610 -0.00001 -0.00004 -0.00002 -0.00007 2.80603 R10 2.71040 -0.00004 0.00038 0.00004 0.00042 2.71081 R11 2.04610 0.00003 0.00003 0.00000 0.00003 2.04613 R12 2.79892 -0.00001 0.00004 -0.00003 0.00001 2.79893 R13 2.06329 0.00003 0.00015 0.00006 0.00021 2.06349 R14 2.05879 0.00002 -0.00002 -0.00009 -0.00011 2.05867 R15 2.07228 0.00003 0.00007 -0.00001 0.00007 2.07235 R16 2.68949 -0.00018 0.00032 -0.00029 0.00003 2.68952 R17 1.81864 0.00012 0.00010 -0.00003 0.00008 1.81871 R18 2.69062 0.00011 -0.00021 -0.00005 -0.00026 2.69036 R19 1.82745 0.00012 0.00009 -0.00003 0.00006 1.82751 A1 1.89242 0.00001 0.00003 0.00003 0.00006 1.89247 A2 1.88200 -0.00001 0.00008 -0.00008 0.00000 1.88199 A3 1.93298 -0.00004 0.00018 -0.00014 0.00004 1.93302 A4 1.90302 -0.00002 -0.00005 0.00001 -0.00004 1.90298 A5 1.92703 0.00002 0.00003 0.00011 0.00014 1.92718 A6 1.92536 0.00004 -0.00027 0.00008 -0.00020 1.92516 A7 1.93966 -0.00002 0.00007 -0.00005 0.00001 1.93967 A8 1.96924 -0.00003 0.00016 -0.00011 0.00005 1.96929 A9 1.94080 0.00004 -0.00012 0.00012 0.00001 1.94081 A10 1.89025 0.00004 -0.00008 0.00004 -0.00004 1.89021 A11 1.87721 0.00001 -0.00005 0.00008 0.00003 1.87724 A12 1.84168 -0.00003 0.00001 -0.00007 -0.00006 1.84162 A13 1.91653 0.00001 0.00021 0.00001 0.00022 1.91675 A14 1.95311 -0.00005 0.00005 -0.00014 -0.00008 1.95302 A15 1.93780 0.00000 -0.00025 -0.00008 -0.00033 1.93747 A16 1.92834 0.00002 0.00010 0.00001 0.00011 1.92845 A17 1.86728 0.00001 -0.00019 0.00008 -0.00011 1.86717 A18 1.85827 0.00002 0.00006 0.00013 0.00019 1.85846 A19 2.07093 0.00000 -0.00012 -0.00017 -0.00029 2.07064 A20 2.10198 -0.00002 0.00010 -0.00005 0.00005 2.10202 A21 2.08465 0.00002 0.00012 0.00014 0.00026 2.08490 A22 1.94346 0.00001 -0.00004 0.00000 -0.00005 1.94342 A23 1.94878 -0.00001 0.00005 0.00009 0.00014 1.94893 A24 1.93603 0.00000 0.00000 -0.00009 -0.00008 1.93594 A25 1.89928 0.00000 -0.00008 -0.00008 -0.00016 1.89912 A26 1.85789 0.00000 -0.00014 -0.00011 -0.00025 1.85764 A27 1.87475 0.00001 0.00021 0.00018 0.00039 1.87515 A28 1.89109 0.00004 -0.00019 0.00015 -0.00003 1.89105 A29 1.77263 -0.00001 -0.00013 0.00007 -0.00007 1.77257 A30 1.91406 -0.00003 -0.00014 0.00006 -0.00008 1.91398 A31 1.77264 0.00001 -0.00010 0.00029 0.00020 1.77284 D1 -1.01595 0.00001 0.00218 0.00035 0.00253 -1.01342 D2 1.11114 0.00002 0.00224 0.00028 0.00252 1.11366 D3 -3.10665 -0.00002 0.00227 0.00021 0.00248 -3.10417 D4 -3.11228 0.00000 0.00201 0.00034 0.00234 -3.10993 D5 -0.98519 0.00002 0.00206 0.00027 0.00233 -0.98286 D6 1.08020 -0.00002 0.00210 0.00019 0.00229 1.08249 D7 1.06629 -0.00002 0.00222 0.00021 0.00243 1.06871 D8 -3.08981 0.00000 0.00228 0.00013 0.00241 -3.08740 D9 -1.02442 -0.00004 0.00232 0.00006 0.00238 -1.02204 D10 1.06375 0.00000 0.00058 0.00045 0.00104 1.06479 D11 -1.08435 0.00001 0.00028 0.00052 0.00080 -1.08355 D12 3.12515 0.00002 0.00033 0.00051 0.00084 3.12598 D13 -3.06472 -0.00002 0.00072 0.00034 0.00105 -3.06367 D14 1.07036 -0.00001 0.00041 0.00041 0.00081 1.07118 D15 -1.00333 0.00000 0.00046 0.00039 0.00085 -1.00247 D16 -1.05872 -0.00001 0.00063 0.00041 0.00104 -1.05768 D17 3.07637 0.00000 0.00032 0.00048 0.00080 3.07717 D18 1.00268 0.00001 0.00037 0.00047 0.00084 1.00352 D19 1.29539 0.00001 0.00073 0.00003 0.00076 1.29615 D20 -0.83205 0.00000 0.00075 -0.00003 0.00072 -0.83132 D21 -2.84703 -0.00003 0.00086 -0.00007 0.00079 -2.84624 D22 -0.43236 -0.00002 -0.00207 -0.00299 -0.00505 -0.43742 D23 2.95186 -0.00001 -0.00254 -0.00263 -0.00517 2.94669 D24 -2.57376 -0.00001 -0.00244 -0.00292 -0.00536 -2.57912 D25 0.81046 0.00000 -0.00291 -0.00256 -0.00547 0.80499 D26 1.68783 -0.00003 -0.00230 -0.00309 -0.00539 1.68244 D27 -1.21114 -0.00003 -0.00277 -0.00273 -0.00550 -1.21664 D28 -1.50050 -0.00003 0.00001 -0.00009 -0.00007 -1.50057 D29 0.59051 -0.00001 0.00001 -0.00007 -0.00006 0.59045 D30 2.65277 0.00002 0.00006 0.00005 0.00010 2.65288 D31 -0.69949 -0.00002 -0.00576 -0.00535 -0.01111 -0.71060 D32 -2.82644 -0.00002 -0.00566 -0.00531 -0.01097 -2.83741 D33 1.36627 -0.00002 -0.00596 -0.00555 -0.01151 1.35476 D34 2.68663 -0.00001 -0.00620 -0.00495 -0.01115 2.67548 D35 0.55968 -0.00001 -0.00610 -0.00491 -0.01101 0.54867 D36 -1.53080 -0.00001 -0.00640 -0.00515 -0.01155 -1.54235 D37 -1.92625 0.00000 -0.00187 0.00045 -0.00142 -1.92767 D38 1.30929 0.00000 0.00056 -0.00125 -0.00069 1.30860 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.029936 0.001800 NO RMS Displacement 0.005531 0.001200 NO Predicted change in Energy=-5.918946D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.185288 -2.683090 -0.009876 2 6 0 -0.912610 -1.969235 -0.393422 3 1 0 -0.805203 -1.916286 -1.477661 4 1 0 -1.906366 -2.343899 -0.152896 5 6 0 -0.701567 -0.601128 0.226719 6 1 0 -0.775023 -0.646743 1.316361 7 6 0 0.651231 0.014036 -0.138368 8 1 0 0.718957 0.145102 -1.224492 9 6 0 1.784857 -0.806646 0.357880 10 1 0 1.623989 -1.450486 1.213437 11 6 0 3.167521 -0.527492 -0.093858 12 1 0 3.197627 -0.292249 -1.159746 13 1 0 3.831339 -1.369497 0.098935 14 1 0 3.581609 0.343636 0.427952 15 8 0 -1.682531 0.331808 -0.233009 16 8 0 -2.918672 0.033658 0.406257 17 1 0 -3.439541 -0.304229 -0.329122 18 8 0 0.801038 1.313456 0.450578 19 8 0 0.219723 2.295247 -0.400902 20 1 0 -0.724117 2.151163 -0.247137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088896 0.000000 3 H 1.768241 1.090832 0.000000 4 H 1.760003 1.088933 1.774941 0.000000 5 C 2.158029 1.516849 2.155293 2.152417 0.000000 6 H 2.500680 2.165934 3.069073 2.513760 1.093068 7 C 2.826794 2.538507 2.764245 3.478703 1.530287 8 H 3.208056 2.796982 2.576136 3.773031 2.163507 9 C 2.745498 3.031896 3.362874 4.031025 2.498348 10 H 2.507846 3.047200 3.655127 3.889532 2.665189 11 C 3.986851 4.337722 4.430146 5.389540 3.883044 12 H 4.299121 4.504841 4.331422 5.592295 4.149868 13 H 4.227371 4.806990 4.927693 5.825301 4.599343 14 H 4.852039 5.120746 5.289870 6.138249 4.390749 15 O 3.373594 2.431729 2.715288 2.686248 1.429689 16 O 3.876245 2.945394 3.437757 2.643898 2.313167 17 H 4.043644 3.026839 3.295088 2.557721 2.809557 18 O 4.142130 3.798024 4.090153 4.590257 2.444088 19 O 5.010067 4.412260 4.466194 5.109152 3.103493 20 H 4.869973 4.127300 4.250282 4.648890 2.792876 6 7 8 9 10 6 H 0.000000 7 C 2.141744 0.000000 8 H 3.052037 1.096097 0.000000 9 C 2.738109 1.484887 2.132104 0.000000 10 H 2.532164 2.217760 3.050980 1.082767 0.000000 11 C 4.188865 2.574286 2.779600 1.481133 2.223382 12 H 4.694542 2.760644 2.517791 2.136285 3.074061 13 H 4.819033 3.476142 3.705724 2.138210 2.474079 14 H 4.555257 3.002744 3.311308 2.134568 2.769140 15 O 2.044915 2.357198 2.604812 3.697027 4.025153 16 O 2.426204 3.611262 3.987995 4.778246 4.846648 17 H 3.150331 4.107566 4.277463 5.293272 5.415970 18 O 2.660062 1.434501 2.043930 2.339087 2.983049 19 O 3.548777 2.336460 2.355983 3.556281 4.313765 20 H 3.205526 2.543762 2.657436 3.925510 4.540788 11 12 13 14 15 11 C 0.000000 12 H 1.091954 0.000000 13 H 1.089402 1.773791 0.000000 14 H 1.096640 1.752877 1.762227 0.000000 15 O 4.927551 5.006419 5.779913 5.305486 0.000000 16 O 6.132434 6.322001 6.901155 6.507704 1.423235 17 H 6.615018 6.688952 7.360960 7.091505 1.871059 18 O 3.047252 3.303797 4.062588 2.944935 2.756635 19 O 4.092877 4.017323 5.169522 3.974677 2.738951 20 H 4.726895 4.709904 5.767755 4.718281 2.056407 16 17 18 19 20 16 O 0.000000 17 H 0.962421 0.000000 18 O 3.933966 4.605143 0.000000 19 O 3.951685 4.489169 1.423677 0.000000 20 H 3.118785 3.661857 1.874741 0.967078 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 0.215544 -2.682310 0.021141 2 6 0 0.935617 -1.960235 0.402974 3 1 0 0.825858 -1.903832 1.486804 4 1 0 1.933185 -2.326733 0.165669 5 6 0 0.713089 -0.596678 -0.223144 6 1 0 0.788841 -0.646080 -1.312463 7 6 0 -0.645929 0.007518 0.137126 8 1 0 -0.716730 0.142405 1.222586 9 6 0 -1.771113 -0.825575 -0.357655 10 1 0 -1.602863 -1.471409 -1.210283 11 6 0 -3.157059 -0.557291 0.090597 12 1 0 -3.191164 -0.317968 1.155456 13 1 0 -3.812783 -1.406144 -0.099851 14 1 0 -3.578229 0.307849 -0.435490 15 8 0 1.684650 0.347110 0.234398 16 8 0 2.924577 0.057717 -0.401549 17 1 0 3.447258 -0.272353 0.336092 18 8 0 -0.806646 1.303083 -0.457412 19 8 0 -0.235843 2.293655 0.391003 20 1 0 0.709545 2.157623 0.239425 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2630044 1.1155012 0.8000029 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 501.5888641134 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 501.5776074136 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000328 0.000044 0.000421 Ang= -0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.836312719 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000019119 0.000004956 0.000032117 2 6 -0.000002862 0.000110310 -0.000031140 3 1 -0.000014500 -0.000006584 -0.000004377 4 1 -0.000012919 -0.000055147 0.000021397 5 6 -0.000091194 -0.000030423 -0.000000381 6 1 -0.000022410 -0.000033558 0.000014005 7 6 0.000075239 0.000235896 -0.000057308 8 1 -0.000008733 -0.000027264 -0.000004259 9 6 -0.000000213 -0.000054305 -0.000001003 10 1 -0.000000261 0.000007411 0.000026979 11 6 -0.000025401 0.000002631 -0.000000218 12 1 0.000002929 -0.000011330 -0.000016931 13 1 0.000000258 -0.000005784 0.000009625 14 1 -0.000007429 0.000018702 -0.000001112 15 8 -0.000071915 -0.000084623 0.000130538 16 8 0.000188738 0.000070405 -0.000044121 17 1 -0.000039124 -0.000030348 -0.000058796 18 8 0.000058353 -0.000238939 0.000111599 19 8 0.000037165 0.000147514 -0.000146153 20 1 -0.000084841 -0.000019520 0.000019539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238939 RMS 0.000071130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183442 RMS 0.000040554 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= -1.05D-06 DEPred=-5.92D-07 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-02 DXNew= 6.1225D-01 9.4423D-02 Trust test= 1.78D+00 RLast= 3.15D-02 DXMaxT set to 3.64D-01 ITU= 1 0 0 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00040 0.00138 0.00479 0.00514 0.00742 Eigenvalues --- 0.00986 0.01144 0.01197 0.03103 0.04313 Eigenvalues --- 0.04918 0.05326 0.05656 0.05666 0.06034 Eigenvalues --- 0.07132 0.07282 0.07871 0.08719 0.15513 Eigenvalues --- 0.15968 0.15994 0.16005 0.16016 0.16053 Eigenvalues --- 0.16312 0.16714 0.17601 0.18223 0.19374 Eigenvalues --- 0.20067 0.21896 0.24882 0.26262 0.29659 Eigenvalues --- 0.30518 0.32543 0.33342 0.33549 0.33871 Eigenvalues --- 0.33928 0.34043 0.34075 0.34204 0.34388 Eigenvalues --- 0.34697 0.35064 0.35299 0.38281 0.39268 Eigenvalues --- 0.43400 0.51893 0.54088 0.59319 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.53291593D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.42338 -1.13942 -0.95255 0.48761 0.18098 Iteration 1 RMS(Cart)= 0.01031635 RMS(Int)= 0.00011043 Iteration 2 RMS(Cart)= 0.00011702 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05771 0.00002 0.00008 -0.00001 0.00007 2.05779 R2 2.06137 0.00000 0.00010 -0.00005 0.00005 2.06143 R3 2.05779 0.00003 0.00015 -0.00002 0.00013 2.05792 R4 2.86643 -0.00005 0.00011 -0.00010 0.00001 2.86643 R5 2.06560 0.00002 0.00009 -0.00003 0.00006 2.06566 R6 2.89182 0.00008 -0.00010 0.00011 0.00000 2.89183 R7 2.70172 -0.00009 0.00017 -0.00013 0.00003 2.70175 R8 2.07132 0.00000 -0.00002 -0.00004 -0.00006 2.07126 R9 2.80603 0.00000 -0.00008 0.00007 -0.00001 2.80602 R10 2.71081 -0.00010 0.00052 -0.00019 0.00033 2.71114 R11 2.04613 0.00002 0.00010 -0.00005 0.00005 2.04618 R12 2.79893 -0.00002 0.00002 -0.00003 -0.00001 2.79893 R13 2.06349 0.00001 0.00030 0.00007 0.00038 2.06387 R14 2.05867 0.00001 -0.00009 -0.00013 -0.00023 2.05845 R15 2.07235 0.00001 0.00015 -0.00005 0.00011 2.07246 R16 2.68952 -0.00018 -0.00022 -0.00002 -0.00024 2.68928 R17 1.81871 0.00008 0.00022 -0.00006 0.00016 1.81888 R18 2.69036 0.00018 -0.00023 0.00010 -0.00012 2.69024 R19 1.82751 0.00009 0.00019 -0.00004 0.00016 1.82767 A1 1.89247 0.00002 0.00011 0.00000 0.00011 1.89259 A2 1.88199 -0.00001 -0.00014 -0.00001 -0.00016 1.88184 A3 1.93302 -0.00006 -0.00013 -0.00012 -0.00024 1.93278 A4 1.90298 -0.00002 -0.00004 0.00002 -0.00002 1.90296 A5 1.92718 0.00002 0.00032 -0.00003 0.00029 1.92746 A6 1.92516 0.00005 -0.00012 0.00013 0.00001 1.92517 A7 1.93967 -0.00002 -0.00009 -0.00009 -0.00018 1.93949 A8 1.96929 -0.00004 -0.00003 -0.00002 -0.00005 1.96924 A9 1.94081 0.00003 0.00009 -0.00001 0.00008 1.94089 A10 1.89021 0.00004 0.00007 0.00005 0.00012 1.89033 A11 1.87724 0.00000 0.00013 -0.00003 0.00011 1.87735 A12 1.84162 -0.00001 -0.00016 0.00010 -0.00007 1.84155 A13 1.91675 0.00000 0.00030 -0.00011 0.00019 1.91694 A14 1.95302 -0.00005 -0.00029 0.00005 -0.00024 1.95278 A15 1.93747 0.00005 -0.00036 0.00005 -0.00031 1.93716 A16 1.92845 0.00002 0.00016 0.00002 0.00018 1.92863 A17 1.86717 0.00001 0.00001 0.00009 0.00010 1.86727 A18 1.85846 -0.00002 0.00018 -0.00009 0.00009 1.85855 A19 2.07064 0.00001 -0.00051 0.00001 -0.00050 2.07014 A20 2.10202 -0.00004 0.00008 -0.00027 -0.00019 2.10184 A21 2.08490 0.00002 0.00025 0.00027 0.00052 2.08542 A22 1.94342 0.00000 -0.00001 -0.00011 -0.00012 1.94330 A23 1.94893 -0.00001 0.00016 0.00014 0.00030 1.94923 A24 1.93594 -0.00001 -0.00011 -0.00013 -0.00023 1.93571 A25 1.89912 0.00000 -0.00021 -0.00008 -0.00030 1.89882 A26 1.85764 0.00000 -0.00029 -0.00018 -0.00047 1.85717 A27 1.87515 0.00001 0.00044 0.00036 0.00080 1.87595 A28 1.89105 0.00003 0.00004 0.00008 0.00013 1.89118 A29 1.77257 0.00000 -0.00010 0.00025 0.00015 1.77272 A30 1.91398 0.00000 -0.00016 0.00000 -0.00016 1.91382 A31 1.77284 -0.00002 0.00019 -0.00032 -0.00014 1.77270 D1 -1.01342 0.00000 0.00301 -0.00099 0.00202 -1.01140 D2 1.11366 0.00001 0.00301 -0.00099 0.00202 1.11567 D3 -3.10417 -0.00001 0.00284 -0.00089 0.00195 -3.10222 D4 -3.10993 0.00000 0.00274 -0.00090 0.00185 -3.10809 D5 -0.98286 0.00001 0.00275 -0.00090 0.00184 -0.98102 D6 1.08249 -0.00001 0.00258 -0.00080 0.00178 1.08427 D7 1.06871 -0.00002 0.00267 -0.00099 0.00168 1.07039 D8 -3.08740 -0.00001 0.00267 -0.00100 0.00167 -3.08572 D9 -1.02204 -0.00003 0.00250 -0.00089 0.00161 -1.02043 D10 1.06479 -0.00001 0.00094 -0.00043 0.00051 1.06530 D11 -1.08355 0.00000 0.00072 -0.00041 0.00031 -1.08324 D12 3.12598 0.00003 0.00092 -0.00036 0.00056 3.12654 D13 -3.06367 -0.00003 0.00085 -0.00051 0.00034 -3.06333 D14 1.07118 -0.00002 0.00064 -0.00049 0.00014 1.07132 D15 -1.00247 0.00001 0.00084 -0.00045 0.00039 -1.00208 D16 -1.05768 -0.00002 0.00096 -0.00047 0.00049 -1.05719 D17 3.07717 -0.00001 0.00074 -0.00045 0.00029 3.07746 D18 1.00352 0.00002 0.00094 -0.00041 0.00054 1.00406 D19 1.29615 0.00000 0.00060 -0.00090 -0.00030 1.29585 D20 -0.83132 0.00000 0.00057 -0.00077 -0.00020 -0.83152 D21 -2.84624 -0.00004 0.00051 -0.00086 -0.00035 -2.84659 D22 -0.43742 -0.00003 -0.00883 -0.00096 -0.00979 -0.44721 D23 2.94669 -0.00002 -0.00803 -0.00104 -0.00908 2.93761 D24 -2.57912 0.00000 -0.00913 -0.00087 -0.01000 -2.58911 D25 0.80499 0.00001 -0.00833 -0.00095 -0.00928 0.79571 D26 1.68244 -0.00002 -0.00933 -0.00093 -0.01026 1.67218 D27 -1.21664 -0.00001 -0.00853 -0.00101 -0.00954 -1.22618 D28 -1.50057 -0.00004 -0.00085 0.00014 -0.00071 -1.50128 D29 0.59045 -0.00002 -0.00068 0.00008 -0.00060 0.58984 D30 2.65288 0.00001 -0.00040 0.00010 -0.00030 2.65258 D31 -0.71060 -0.00002 -0.01445 -0.00715 -0.02160 -0.73219 D32 -2.83741 -0.00002 -0.01428 -0.00707 -0.02135 -2.85876 D33 1.35476 -0.00002 -0.01488 -0.00753 -0.02241 1.33234 D34 2.67548 0.00000 -0.01353 -0.00720 -0.02073 2.65475 D35 0.54867 0.00000 -0.01337 -0.00711 -0.02048 0.52819 D36 -1.54235 0.00000 -0.01397 -0.00757 -0.02154 -1.56390 D37 -1.92767 0.00001 -0.00036 0.00060 0.00025 -1.92742 D38 1.30860 0.00000 0.00038 0.00022 0.00061 1.30920 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.057278 0.001800 NO RMS Displacement 0.010319 0.001200 NO Predicted change in Energy=-8.300489D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.184315 -2.682394 -0.011452 2 6 0 -0.910560 -1.968039 -0.396213 3 1 0 -0.799946 -1.913460 -1.480077 4 1 0 -1.905000 -2.343323 -0.159200 5 6 0 -0.701507 -0.601017 0.226993 6 1 0 -0.776428 -0.649104 1.316460 7 6 0 0.651284 0.015964 -0.135053 8 1 0 0.720329 0.149829 -1.220718 9 6 0 1.784675 -0.805261 0.360821 10 1 0 1.625026 -1.444061 1.220408 11 6 0 3.166257 -0.531482 -0.097452 12 1 0 3.195535 -0.322559 -1.169036 13 1 0 3.833730 -1.365456 0.115865 14 1 0 3.575987 0.354619 0.402238 15 8 0 -1.682548 0.332141 -0.232170 16 8 0 -2.919414 0.031653 0.404311 17 1 0 -3.438887 -0.305240 -0.332624 18 8 0 0.799182 1.314122 0.457570 19 8 0 0.218822 2.297519 -0.392596 20 1 0 -0.725248 2.152672 -0.240445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088934 0.000000 3 H 1.768367 1.090860 0.000000 4 H 1.759988 1.089002 1.775006 0.000000 5 C 2.157886 1.516851 2.155524 2.152480 0.000000 6 H 2.499644 2.165833 3.069164 2.514284 1.093098 7 C 2.827480 2.538470 2.763663 3.478708 1.530289 8 H 3.209703 2.797315 2.575979 3.772928 2.163621 9 C 2.745748 3.031409 3.361142 4.031099 2.498144 10 H 2.514888 3.052411 3.659706 3.895263 2.666524 11 C 3.982481 4.332827 4.421797 5.385558 3.881971 12 H 4.281612 4.490531 4.311795 5.578415 4.148900 13 H 4.230274 4.809741 4.931358 5.827942 4.600552 14 H 4.851233 5.114819 5.275992 6.134764 4.386446 15 O 3.373551 2.431811 2.716428 2.685688 1.429706 16 O 3.875523 2.945352 3.438971 2.643310 2.313185 17 H 4.043050 3.026778 3.296518 2.556691 2.809610 18 O 4.142389 3.797992 4.090106 4.590197 2.443970 19 O 5.010721 4.412539 4.466861 5.109061 3.103612 20 H 4.870617 4.127816 4.251552 4.648912 2.793182 6 7 8 9 10 6 H 0.000000 7 C 2.141861 0.000000 8 H 3.052187 1.096063 0.000000 9 C 2.738043 1.484883 2.132204 0.000000 10 H 2.531435 2.217459 3.052549 1.082794 0.000000 11 C 4.190197 2.574141 2.776414 1.481128 2.223725 12 H 4.696894 2.767116 2.520409 2.136350 3.071434 13 H 4.817483 3.478397 3.711577 2.138328 2.470742 14 H 4.559253 2.992868 3.291004 2.134441 2.776851 15 O 2.045030 2.357153 2.604666 3.696885 4.025534 16 O 2.426485 3.611238 3.987783 4.778155 4.847234 17 H 3.150620 4.107518 4.277252 5.293060 5.417752 18 O 2.659792 1.434674 2.044125 2.339303 2.978508 19 O 3.548800 2.336417 2.355816 3.556231 4.310291 20 H 3.205701 2.543908 2.657444 3.925634 4.538102 11 12 13 14 15 11 C 0.000000 12 H 1.092153 0.000000 13 H 1.089283 1.773668 0.000000 14 H 1.096697 1.752774 1.762696 0.000000 15 O 4.926957 5.010194 5.782066 5.296714 0.000000 16 O 6.132233 6.324040 6.902178 6.503426 1.423108 17 H 6.613201 6.686960 7.363162 7.084060 1.871115 18 O 3.052433 3.326722 4.062681 2.938427 2.756631 19 O 4.096063 4.040852 5.171409 3.959442 2.739280 20 H 4.729581 4.728804 5.769615 4.706024 2.056896 16 17 18 19 20 16 O 0.000000 17 H 0.962508 0.000000 18 O 3.933893 4.605211 0.000000 19 O 3.951928 4.489631 1.423612 0.000000 20 H 3.119101 3.662467 1.874641 0.967160 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 0.211902 -2.682025 0.016364 2 6 0 0.931602 -1.961191 0.401340 3 1 0 0.818877 -1.906193 1.484965 4 1 0 1.929485 -2.328501 0.166311 5 6 0 0.712169 -0.596723 -0.223891 6 1 0 0.789159 -0.645532 -1.313181 7 6 0 -0.646249 0.009456 0.135323 8 1 0 -0.718069 0.144084 1.220713 9 6 0 -1.772024 -0.821761 -0.361253 10 1 0 -1.605760 -1.460275 -1.219798 11 6 0 -3.156532 -0.558892 0.094571 12 1 0 -3.189187 -0.348896 1.165848 13 1 0 -3.816733 -1.398641 -0.118722 14 1 0 -3.572834 0.323159 -0.406848 15 8 0 1.684727 0.345113 0.235602 16 8 0 2.925019 0.054115 -0.398617 17 1 0 3.446139 -0.277543 0.339529 18 8 0 -0.804005 1.305608 -0.459146 19 8 0 -0.233131 2.294838 0.390677 20 1 0 0.712341 2.157644 0.240146 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2611099 1.1158690 0.8000491 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 501.5748804364 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 501.5636234536 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000531 0.000068 0.000502 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.836314315 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000020696 0.000017677 0.000010727 2 6 -0.000025330 0.000068975 -0.000009181 3 1 -0.000015795 0.000001474 0.000016976 4 1 0.000022690 -0.000036115 0.000013391 5 6 -0.000114594 -0.000034305 -0.000036437 6 1 -0.000018187 -0.000015313 -0.000001784 7 6 0.000056697 0.000266828 -0.000024140 8 1 -0.000015767 -0.000037517 0.000018551 9 6 0.000016318 -0.000063191 0.000037444 10 1 -0.000002059 0.000014068 0.000003692 11 6 0.000000439 0.000021737 -0.000007908 12 1 -0.000000240 -0.000013076 0.000007574 13 1 -0.000009548 0.000005749 -0.000002576 14 1 -0.000019938 -0.000009098 -0.000007964 15 8 -0.000011110 -0.000068092 0.000097498 16 8 0.000082738 0.000024891 -0.000064975 17 1 0.000014800 0.000001636 0.000002704 18 8 0.000105955 -0.000315202 0.000090601 19 8 -0.000076037 0.000164199 -0.000133052 20 1 -0.000011727 0.000004675 -0.000011143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315202 RMS 0.000071308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236541 RMS 0.000040346 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= -1.60D-06 DEPred=-8.30D-07 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 5.77D-02 DXNew= 6.1225D-01 1.7323D-01 Trust test= 1.92D+00 RLast= 5.77D-02 DXMaxT set to 3.64D-01 ITU= 1 1 0 0 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00033 0.00134 0.00463 0.00522 0.00748 Eigenvalues --- 0.00973 0.01086 0.01194 0.03061 0.04323 Eigenvalues --- 0.04919 0.05328 0.05657 0.05679 0.05882 Eigenvalues --- 0.07130 0.07287 0.07762 0.08711 0.15512 Eigenvalues --- 0.15921 0.15987 0.16000 0.16024 0.16029 Eigenvalues --- 0.16213 0.16512 0.17584 0.18072 0.19448 Eigenvalues --- 0.20121 0.21783 0.25014 0.26232 0.28346 Eigenvalues --- 0.30608 0.32587 0.33353 0.33561 0.33858 Eigenvalues --- 0.33930 0.34043 0.34082 0.34210 0.34405 Eigenvalues --- 0.34582 0.34900 0.35312 0.38474 0.39615 Eigenvalues --- 0.43028 0.49588 0.52379 0.63628 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.40162396D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.97052 -1.40790 -0.25583 0.60248 0.09073 Iteration 1 RMS(Cart)= 0.00678418 RMS(Int)= 0.00004648 Iteration 2 RMS(Cart)= 0.00004937 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05779 0.00001 0.00009 -0.00002 0.00007 2.05786 R2 2.06143 -0.00002 0.00003 -0.00003 0.00000 2.06143 R3 2.05792 -0.00001 0.00013 -0.00009 0.00004 2.05795 R4 2.86643 -0.00006 -0.00011 0.00002 -0.00009 2.86634 R5 2.06566 0.00000 0.00007 -0.00001 0.00006 2.06572 R6 2.89183 0.00006 0.00024 -0.00003 0.00021 2.89204 R7 2.70175 -0.00010 -0.00022 0.00000 -0.00023 2.70153 R8 2.07126 -0.00002 -0.00005 -0.00004 -0.00009 2.07117 R9 2.80602 0.00002 0.00008 0.00006 0.00014 2.80617 R10 2.71114 -0.00015 -0.00017 -0.00015 -0.00032 2.71082 R11 2.04618 -0.00001 0.00007 -0.00006 0.00002 2.04620 R12 2.79893 -0.00002 -0.00003 0.00002 -0.00001 2.79892 R13 2.06387 -0.00001 0.00018 0.00003 0.00021 2.06408 R14 2.05845 -0.00001 -0.00007 -0.00009 -0.00016 2.05829 R15 2.07246 -0.00002 0.00008 -0.00007 0.00001 2.07247 R16 2.68928 -0.00012 -0.00055 0.00013 -0.00042 2.68886 R17 1.81888 -0.00001 0.00017 -0.00010 0.00007 1.81895 R18 2.69024 0.00024 0.00027 0.00021 0.00049 2.69072 R19 1.82767 0.00001 0.00018 -0.00009 0.00009 1.82776 A1 1.89259 0.00002 0.00009 -0.00007 0.00002 1.89261 A2 1.88184 -0.00001 -0.00028 0.00011 -0.00017 1.88166 A3 1.93278 -0.00005 -0.00049 0.00003 -0.00045 1.93232 A4 1.90296 -0.00001 0.00005 0.00002 0.00007 1.90302 A5 1.92746 0.00000 0.00025 -0.00012 0.00013 1.92759 A6 1.92517 0.00005 0.00036 0.00004 0.00041 1.92558 A7 1.93949 -0.00001 -0.00028 0.00008 -0.00020 1.93929 A8 1.96924 -0.00005 -0.00027 -0.00006 -0.00034 1.96890 A9 1.94089 0.00004 0.00022 0.00019 0.00041 1.94130 A10 1.89033 0.00003 0.00031 -0.00020 0.00011 1.89045 A11 1.87735 -0.00001 0.00021 0.00000 0.00021 1.87756 A12 1.84155 0.00000 -0.00015 -0.00002 -0.00017 1.84138 A13 1.91694 -0.00001 -0.00006 -0.00005 -0.00010 1.91683 A14 1.95278 -0.00005 -0.00033 -0.00005 -0.00038 1.95240 A15 1.93716 0.00006 -0.00005 0.00013 0.00009 1.93724 A16 1.92863 0.00002 0.00013 -0.00003 0.00010 1.92872 A17 1.86727 0.00001 0.00037 0.00009 0.00046 1.86773 A18 1.85855 -0.00003 -0.00003 -0.00008 -0.00011 1.85844 A19 2.07014 0.00002 -0.00033 0.00002 -0.00031 2.06983 A20 2.10184 -0.00005 -0.00022 -0.00014 -0.00036 2.10148 A21 2.08542 0.00003 0.00019 0.00027 0.00045 2.08588 A22 1.94330 0.00000 -0.00002 -0.00006 -0.00008 1.94321 A23 1.94923 0.00000 0.00013 0.00010 0.00023 1.94946 A24 1.93571 -0.00002 -0.00017 -0.00009 -0.00025 1.93546 A25 1.89882 0.00000 -0.00014 -0.00009 -0.00023 1.89860 A26 1.85717 0.00001 -0.00015 -0.00009 -0.00024 1.85693 A27 1.87595 0.00001 0.00034 0.00023 0.00057 1.87652 A28 1.89118 0.00002 0.00035 -0.00006 0.00029 1.89147 A29 1.77272 -0.00002 0.00032 -0.00026 0.00006 1.77278 A30 1.91382 0.00002 -0.00013 0.00003 -0.00010 1.91373 A31 1.77270 0.00002 -0.00025 0.00027 0.00002 1.77271 D1 -1.01140 -0.00001 -0.00110 -0.00124 -0.00234 -1.01373 D2 1.11567 -0.00001 -0.00110 -0.00148 -0.00258 1.11309 D3 -3.10222 -0.00002 -0.00132 -0.00142 -0.00274 -3.10496 D4 -3.10809 0.00000 -0.00106 -0.00109 -0.00215 -3.11024 D5 -0.98102 0.00000 -0.00106 -0.00133 -0.00239 -0.98341 D6 1.08427 -0.00001 -0.00129 -0.00127 -0.00255 1.08172 D7 1.07039 -0.00002 -0.00152 -0.00106 -0.00258 1.06781 D8 -3.08572 -0.00002 -0.00152 -0.00130 -0.00282 -3.08855 D9 -1.02043 -0.00003 -0.00175 -0.00124 -0.00299 -1.02342 D10 1.06530 -0.00001 -0.00063 0.00018 -0.00045 1.06485 D11 -1.08324 0.00001 -0.00052 0.00029 -0.00023 -1.08347 D12 3.12654 0.00003 -0.00023 0.00034 0.00011 3.12665 D13 -3.06333 -0.00003 -0.00095 0.00010 -0.00085 -3.06418 D14 1.07132 -0.00001 -0.00084 0.00021 -0.00063 1.07069 D15 -1.00208 0.00001 -0.00056 0.00026 -0.00030 -1.00238 D16 -1.05719 -0.00002 -0.00064 -0.00001 -0.00064 -1.05783 D17 3.07746 -0.00001 -0.00053 0.00010 -0.00043 3.07703 D18 1.00406 0.00002 -0.00024 0.00015 -0.00009 1.00397 D19 1.29585 0.00000 -0.00134 0.00042 -0.00092 1.29493 D20 -0.83152 -0.00001 -0.00126 0.00020 -0.00106 -0.83258 D21 -2.84659 -0.00003 -0.00164 0.00045 -0.00120 -2.84779 D22 -0.44721 -0.00003 -0.00677 -0.00005 -0.00682 -0.45404 D23 2.93761 -0.00002 -0.00513 -0.00078 -0.00591 2.93170 D24 -2.58911 0.00000 -0.00656 0.00007 -0.00649 -2.59561 D25 0.79571 0.00001 -0.00492 -0.00066 -0.00558 0.79013 D26 1.67218 0.00000 -0.00705 0.00002 -0.00702 1.66516 D27 -1.22618 0.00000 -0.00540 -0.00071 -0.00611 -1.23229 D28 -1.50128 -0.00003 -0.00043 0.00016 -0.00028 -1.50156 D29 0.58984 -0.00001 -0.00030 0.00023 -0.00007 0.58977 D30 2.65258 0.00001 0.00002 0.00020 0.00021 2.65279 D31 -0.73219 -0.00001 -0.01006 -0.00376 -0.01382 -0.74602 D32 -2.85876 -0.00001 -0.00996 -0.00368 -0.01363 -2.87239 D33 1.33234 -0.00001 -0.01037 -0.00397 -0.01434 1.31800 D34 2.65475 0.00000 -0.00833 -0.00447 -0.01280 2.64196 D35 0.52819 0.00000 -0.00823 -0.00438 -0.01261 0.51558 D36 -1.56390 0.00000 -0.00864 -0.00468 -0.01332 -1.57721 D37 -1.92742 0.00001 0.00190 -0.00010 0.00180 -1.92562 D38 1.30920 -0.00001 0.00028 -0.00037 -0.00009 1.30912 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.037865 0.001800 NO RMS Displacement 0.006786 0.001200 NO Predicted change in Energy=-3.035129D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.180986 -2.680423 -0.015642 2 6 0 -0.909248 -1.966898 -0.398231 3 1 0 -0.800154 -1.910167 -1.482138 4 1 0 -1.902533 -2.344851 -0.160526 5 6 0 -0.701648 -0.600789 0.227340 6 1 0 -0.777273 -0.650943 1.316697 7 6 0 0.651256 0.017302 -0.132853 8 1 0 0.721100 0.152323 -1.218275 9 6 0 1.784305 -0.804462 0.363142 10 1 0 1.625346 -1.439429 1.225701 11 6 0 3.165165 -0.534342 -0.099441 12 1 0 3.193861 -0.342596 -1.174358 13 1 0 3.834980 -1.362854 0.126987 14 1 0 3.572031 0.361128 0.385688 15 8 0 -1.682460 0.332856 -0.230953 16 8 0 -2.920087 0.030442 0.402632 17 1 0 -3.437716 -0.306462 -0.335646 18 8 0 0.798371 1.314439 0.461786 19 8 0 0.218445 2.299090 -0.387656 20 1 0 -0.725780 2.153759 -0.236625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088972 0.000000 3 H 1.768411 1.090860 0.000000 4 H 1.759922 1.089021 1.775063 0.000000 5 C 2.157547 1.516803 2.155572 2.152746 0.000000 6 H 2.499895 2.165671 3.069145 2.513508 1.093130 7 C 2.825613 2.538237 2.764471 3.478846 1.530401 8 H 3.206952 2.796714 2.576374 3.773349 2.163607 9 C 2.743187 3.030870 3.362599 4.029863 2.497976 10 H 2.518697 3.056067 3.665657 3.897095 2.667386 11 C 3.976105 4.329242 4.419107 5.381750 3.881166 12 H 4.265870 4.480651 4.301647 5.568672 4.148061 13 H 4.228985 4.811281 4.936933 5.828039 4.601284 14 H 4.847395 5.110391 5.269114 6.131192 4.383457 15 O 3.373520 2.432017 2.715710 2.687658 1.429586 16 O 3.876393 2.945203 3.436923 2.644727 2.313147 17 H 4.042819 3.025577 3.292878 2.557828 2.808852 18 O 4.140773 3.797731 4.090502 4.590485 2.443997 19 O 5.009341 4.412534 4.466909 5.110413 3.103883 20 H 4.869801 4.127904 4.251157 4.650595 2.793454 6 7 8 9 10 6 H 0.000000 7 C 2.142065 0.000000 8 H 3.052285 1.096015 0.000000 9 C 2.737611 1.484960 2.132304 0.000000 10 H 2.530330 2.217338 3.053581 1.082802 0.000000 11 C 4.190687 2.573940 2.774302 1.481122 2.224012 12 H 4.697908 2.771118 2.522186 2.136369 3.069783 13 H 4.816130 3.479719 3.715070 2.138421 2.468911 14 H 4.561525 2.986306 3.277820 2.134262 2.781584 15 O 2.045103 2.356996 2.604707 3.696606 4.025472 16 O 2.427232 3.611289 3.987535 4.778067 4.847569 17 H 3.150693 4.106780 4.276128 5.292051 5.418120 18 O 2.660123 1.434504 2.044282 2.339132 2.975104 19 O 3.549502 2.336409 2.356098 3.556353 4.307995 20 H 3.206528 2.543904 2.657601 3.925725 4.536210 11 12 13 14 15 11 C 0.000000 12 H 1.092262 0.000000 13 H 1.089199 1.773544 0.000000 14 H 1.096703 1.752707 1.763004 0.000000 15 O 4.926337 5.012460 5.783226 5.290626 0.000000 16 O 6.131994 6.325062 6.902767 6.500556 1.422886 17 H 6.611033 6.684501 7.363566 7.078315 1.870992 18 O 3.055271 3.340824 4.062141 2.933902 2.756432 19 O 4.098118 4.055922 5.172429 3.949721 2.739356 20 H 4.731191 4.740751 5.770557 4.698083 2.056929 16 17 18 19 20 16 O 0.000000 17 H 0.962547 0.000000 18 O 3.934346 4.605176 0.000000 19 O 3.952430 4.489891 1.423869 0.000000 20 H 3.119633 3.662935 1.874906 0.967208 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 0.206646 -2.680420 0.016781 2 6 0 0.928909 -1.961525 0.400687 3 1 0 0.817933 -1.906158 1.484474 4 1 0 1.925377 -2.331745 0.164137 5 6 0 0.711692 -0.596742 -0.224512 6 1 0 0.789157 -0.645786 -1.313790 7 6 0 -0.646388 0.010796 0.134158 8 1 0 -0.718717 0.144751 1.219549 9 6 0 -1.772444 -0.819379 -0.363749 10 1 0 -1.607473 -1.452692 -1.226396 11 6 0 -3.155951 -0.560067 0.097108 12 1 0 -3.187554 -0.369068 1.172076 13 1 0 -3.819098 -1.393574 -0.130614 14 1 0 -3.569013 0.332497 -0.388141 15 8 0 1.684710 0.344163 0.235542 16 8 0 2.925464 0.051543 -0.396524 17 1 0 3.444669 -0.281746 0.342288 18 8 0 -0.802635 1.307057 -0.460061 19 8 0 -0.231405 2.295707 0.390627 20 1 0 0.714106 2.157685 0.240796 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2599755 1.1161562 0.8001162 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 501.5761035382 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 501.5648455837 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000307 0.000023 0.000323 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.836315347 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000009172 0.000019992 -0.000005687 2 6 -0.000041219 0.000013824 0.000011172 3 1 -0.000008808 0.000006585 0.000017576 4 1 0.000018541 -0.000004427 0.000000341 5 6 -0.000046846 -0.000010310 -0.000032852 6 1 -0.000014855 0.000006189 -0.000012958 7 6 0.000020822 0.000132896 0.000013878 8 1 -0.000003908 -0.000018461 0.000018010 9 6 0.000028816 -0.000029888 0.000030093 10 1 -0.000001153 0.000012659 -0.000008725 11 6 0.000011223 0.000012273 -0.000004368 12 1 -0.000002566 -0.000009006 0.000013538 13 1 -0.000008261 0.000008776 -0.000004793 14 1 -0.000012408 -0.000015447 -0.000007271 15 8 0.000047673 -0.000034071 0.000024936 16 8 -0.000034003 -0.000023274 -0.000041086 17 1 0.000023396 0.000013512 0.000038246 18 8 0.000041590 -0.000161975 0.000007918 19 8 -0.000060285 0.000082347 -0.000055699 20 1 0.000033079 -0.000002193 -0.000002269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161975 RMS 0.000037065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099211 RMS 0.000021458 Search for a local minimum. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.03D-06 DEPred=-3.04D-07 R= 3.40D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-02 DXNew= 6.1225D-01 1.1209D-01 Trust test= 3.40D+00 RLast= 3.74D-02 DXMaxT set to 3.64D-01 ITU= 1 1 1 0 0 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00035 0.00139 0.00349 0.00490 0.00743 Eigenvalues --- 0.00961 0.01055 0.01189 0.03078 0.04341 Eigenvalues --- 0.04905 0.05346 0.05629 0.05678 0.05852 Eigenvalues --- 0.07128 0.07289 0.07751 0.08711 0.15490 Eigenvalues --- 0.15676 0.15985 0.15998 0.16011 0.16041 Eigenvalues --- 0.16103 0.16552 0.17398 0.18052 0.19635 Eigenvalues --- 0.20194 0.21589 0.24917 0.26333 0.27654 Eigenvalues --- 0.30624 0.32545 0.33374 0.33526 0.33852 Eigenvalues --- 0.33930 0.34048 0.34082 0.34227 0.34294 Eigenvalues --- 0.34572 0.34890 0.35416 0.38723 0.39941 Eigenvalues --- 0.42323 0.44965 0.52409 0.62609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-6.89372455D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.46975 -0.33350 -0.78510 0.74541 -0.09656 Iteration 1 RMS(Cart)= 0.00231635 RMS(Int)= 0.00000443 Iteration 2 RMS(Cart)= 0.00000473 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05786 -0.00001 0.00003 -0.00003 0.00000 2.05786 R2 2.06143 -0.00002 -0.00002 -0.00001 -0.00003 2.06140 R3 2.05795 -0.00002 0.00000 -0.00003 -0.00003 2.05792 R4 2.86634 -0.00004 -0.00008 -0.00005 -0.00013 2.86621 R5 2.06572 -0.00001 0.00002 -0.00002 0.00000 2.06572 R6 2.89204 0.00004 0.00020 0.00003 0.00023 2.89227 R7 2.70153 -0.00006 -0.00019 -0.00005 -0.00024 2.70129 R8 2.07117 -0.00002 -0.00004 -0.00003 -0.00006 2.07111 R9 2.80617 0.00003 0.00010 0.00006 0.00016 2.80633 R10 2.71082 -0.00009 -0.00034 -0.00006 -0.00040 2.71042 R11 2.04620 -0.00001 -0.00001 -0.00002 -0.00003 2.04617 R12 2.79892 -0.00001 -0.00001 0.00000 -0.00001 2.79890 R13 2.06408 -0.00001 0.00003 -0.00001 0.00002 2.06410 R14 2.05829 -0.00001 -0.00004 -0.00003 -0.00007 2.05822 R15 2.07247 -0.00002 -0.00002 -0.00002 -0.00005 2.07242 R16 2.68886 0.00001 -0.00022 0.00016 -0.00006 2.68880 R17 1.81895 -0.00005 0.00000 -0.00005 -0.00005 1.81890 R18 2.69072 0.00010 0.00035 0.00002 0.00037 2.69109 R19 1.82776 -0.00003 0.00002 -0.00004 -0.00002 1.82774 A1 1.89261 0.00001 -0.00001 -0.00002 -0.00003 1.89258 A2 1.88166 0.00000 -0.00009 0.00013 0.00005 1.88171 A3 1.93232 -0.00002 -0.00024 -0.00003 -0.00027 1.93205 A4 1.90302 0.00000 0.00005 0.00000 0.00004 1.90307 A5 1.92759 -0.00001 0.00000 -0.00010 -0.00009 1.92750 A6 1.92558 0.00002 0.00029 0.00002 0.00030 1.92589 A7 1.93929 0.00001 -0.00011 0.00006 -0.00005 1.93924 A8 1.96890 -0.00001 -0.00017 0.00005 -0.00012 1.96879 A9 1.94130 -0.00002 0.00018 -0.00017 0.00002 1.94132 A10 1.89045 0.00000 0.00008 0.00001 0.00009 1.89053 A11 1.87756 -0.00001 0.00008 -0.00008 0.00000 1.87755 A12 1.84138 0.00003 -0.00004 0.00012 0.00008 1.84146 A13 1.91683 -0.00001 -0.00015 0.00004 -0.00011 1.91672 A14 1.95240 -0.00001 -0.00014 0.00000 -0.00014 1.95226 A15 1.93724 0.00003 0.00020 -0.00001 0.00019 1.93743 A16 1.92872 0.00001 0.00000 -0.00002 -0.00002 1.92871 A17 1.86773 0.00000 0.00027 0.00001 0.00028 1.86801 A18 1.85844 -0.00002 -0.00016 -0.00002 -0.00018 1.85826 A19 2.06983 0.00000 -0.00003 -0.00007 -0.00010 2.06973 A20 2.10148 -0.00002 -0.00022 0.00004 -0.00019 2.10129 A21 2.08588 0.00001 0.00014 0.00005 0.00019 2.08607 A22 1.94321 0.00000 -0.00003 -0.00002 -0.00005 1.94316 A23 1.94946 0.00000 0.00007 0.00002 0.00009 1.94955 A24 1.93546 -0.00001 -0.00010 -0.00001 -0.00011 1.93534 A25 1.89860 0.00000 -0.00005 -0.00003 -0.00008 1.89851 A26 1.85693 0.00001 -0.00004 0.00001 -0.00002 1.85690 A27 1.87652 0.00000 0.00016 0.00002 0.00018 1.87670 A28 1.89147 -0.00001 0.00015 -0.00008 0.00007 1.89153 A29 1.77278 0.00001 0.00007 0.00004 0.00011 1.77289 A30 1.91373 0.00004 -0.00001 0.00007 0.00006 1.91378 A31 1.77271 -0.00002 -0.00013 -0.00006 -0.00019 1.77252 D1 -1.01373 -0.00002 -0.00221 -0.00070 -0.00291 -1.01664 D2 1.11309 -0.00002 -0.00232 -0.00060 -0.00292 1.11017 D3 -3.10496 0.00000 -0.00235 -0.00053 -0.00288 -3.10785 D4 -3.11024 -0.00001 -0.00204 -0.00060 -0.00264 -3.11287 D5 -0.98341 -0.00001 -0.00215 -0.00050 -0.00265 -0.98606 D6 1.08172 0.00001 -0.00218 -0.00043 -0.00261 1.07911 D7 1.06781 -0.00001 -0.00229 -0.00054 -0.00283 1.06498 D8 -3.08855 -0.00001 -0.00239 -0.00045 -0.00284 -3.09139 D9 -1.02342 0.00000 -0.00243 -0.00037 -0.00280 -1.02622 D10 1.06485 -0.00001 -0.00073 -0.00025 -0.00098 1.06387 D11 -1.08347 -0.00001 -0.00053 -0.00025 -0.00078 -1.08425 D12 3.12665 0.00001 -0.00037 -0.00022 -0.00059 3.12606 D13 -3.06418 -0.00001 -0.00094 -0.00013 -0.00106 -3.06524 D14 1.07069 -0.00001 -0.00073 -0.00013 -0.00086 1.06983 D15 -1.00238 0.00001 -0.00057 -0.00010 -0.00067 -1.00305 D16 -1.05783 0.00000 -0.00083 -0.00015 -0.00099 -1.05882 D17 3.07703 0.00000 -0.00063 -0.00016 -0.00078 3.07625 D18 1.00397 0.00001 -0.00047 -0.00013 -0.00060 1.00337 D19 1.29493 -0.00001 -0.00087 -0.00018 -0.00106 1.29388 D20 -0.83258 0.00000 -0.00090 -0.00010 -0.00100 -0.83358 D21 -2.84779 -0.00001 -0.00100 -0.00014 -0.00114 -2.84893 D22 -0.45404 -0.00001 -0.00134 -0.00082 -0.00215 -0.45619 D23 2.93170 -0.00001 -0.00085 -0.00093 -0.00178 2.92993 D24 -2.59561 0.00000 -0.00104 -0.00085 -0.00190 -2.59750 D25 0.79013 0.00000 -0.00056 -0.00096 -0.00152 0.78861 D26 1.66516 0.00001 -0.00128 -0.00084 -0.00212 1.66304 D27 -1.23229 0.00001 -0.00079 -0.00095 -0.00174 -1.23403 D28 -1.50156 -0.00001 -0.00022 0.00061 0.00039 -1.50117 D29 0.58977 0.00000 -0.00012 0.00065 0.00053 0.59031 D30 2.65279 0.00000 -0.00006 0.00063 0.00056 2.65335 D31 -0.74602 0.00000 -0.00302 -0.00074 -0.00377 -0.74978 D32 -2.87239 0.00000 -0.00298 -0.00071 -0.00369 -2.87608 D33 1.31800 0.00000 -0.00316 -0.00075 -0.00390 1.31410 D34 2.64196 0.00000 -0.00251 -0.00084 -0.00334 2.63861 D35 0.51558 0.00000 -0.00246 -0.00080 -0.00327 0.51231 D36 -1.57721 0.00000 -0.00264 -0.00084 -0.00348 -1.58069 D37 -1.92562 0.00001 0.00169 -0.00032 0.00138 -1.92425 D38 1.30912 0.00000 0.00059 -0.00061 -0.00003 1.30909 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.011576 0.001800 NO RMS Displacement 0.002317 0.001200 NO Predicted change in Energy=-1.658366D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.178996 -2.679038 -0.019009 2 6 0 -0.909224 -1.966176 -0.399080 3 1 0 -0.802685 -1.908021 -1.483152 4 1 0 -1.901385 -2.345850 -0.159513 5 6 0 -0.701698 -0.600596 0.227502 6 1 0 -0.777396 -0.651625 1.316813 7 6 0 0.651371 0.017690 -0.132262 8 1 0 0.721529 0.152493 -1.217657 9 6 0 1.784267 -0.804148 0.364208 10 1 0 1.625425 -1.437550 1.227920 11 6 0 3.164927 -0.535290 -0.099689 12 1 0 3.193423 -0.348722 -1.175533 13 1 0 3.835366 -1.362181 0.130609 14 1 0 3.570998 0.362873 0.381053 15 8 0 -1.682426 0.333299 -0.230067 16 8 0 -2.920415 0.029581 0.402113 17 1 0 -3.437023 -0.307601 -0.336721 18 8 0 0.798483 1.314559 0.462448 19 8 0 0.218287 2.299488 -0.386813 20 1 0 -0.725855 2.153939 -0.235542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088971 0.000000 3 H 1.768380 1.090845 0.000000 4 H 1.759938 1.089004 1.775065 0.000000 5 C 2.157292 1.516734 2.155433 2.152891 0.000000 6 H 2.500581 2.165574 3.069034 2.512625 1.093129 7 C 2.823947 2.538183 2.765419 3.479027 1.530524 8 H 3.203946 2.796101 2.576710 3.773734 2.163609 9 C 2.741618 3.031140 3.365055 4.029288 2.498028 10 H 2.520329 3.057943 3.669737 3.897226 2.667739 11 C 3.972907 4.328484 4.420442 5.380448 3.880993 12 H 4.259241 4.477806 4.300573 5.565779 4.147760 13 H 4.227482 4.812121 4.941021 5.827700 4.601559 14 H 4.845176 5.109351 5.268902 6.129957 4.382668 15 O 3.373281 2.431870 2.714347 2.689007 1.429460 16 O 3.876769 2.944461 3.434138 2.645093 2.313075 17 H 4.042202 3.023992 3.288675 2.558133 2.808237 18 O 4.139576 3.797594 4.090736 4.590721 2.444088 19 O 5.007877 4.412179 4.466259 5.111149 3.103908 20 H 4.868635 4.127435 4.249935 4.651425 2.793288 6 7 8 9 10 6 H 0.000000 7 C 2.142236 0.000000 8 H 3.052363 1.095982 0.000000 9 C 2.737305 1.485044 2.132340 0.000000 10 H 2.529650 2.217341 3.053868 1.082786 0.000000 11 C 4.190694 2.573870 2.773642 1.481116 2.224114 12 H 4.697972 2.772129 2.522548 2.136337 3.069324 13 H 4.815552 3.480081 3.715917 2.138451 2.468523 14 H 4.562169 2.984437 3.274081 2.134158 2.782797 15 O 2.044992 2.357071 2.605192 3.696608 4.025359 16 O 2.427601 3.611558 3.987797 4.778136 4.847587 17 H 3.150578 4.106407 4.275662 5.291477 5.417865 18 O 2.660679 1.434292 2.044279 2.338877 2.973867 19 O 3.550041 2.336442 2.356511 3.556527 4.307302 20 H 3.206813 2.543812 2.658055 3.925645 4.535309 11 12 13 14 15 11 C 0.000000 12 H 1.092273 0.000000 13 H 1.089162 1.773470 0.000000 14 H 1.096679 1.752681 1.763072 0.000000 15 O 4.926284 5.013279 5.783664 5.288932 0.000000 16 O 6.132069 6.325433 6.902992 6.499998 1.422854 17 H 6.610126 6.683420 7.363299 7.076517 1.871025 18 O 3.055814 3.344432 4.061738 2.932434 2.756331 19 O 4.098913 4.060360 5.172891 3.947248 2.739193 20 H 4.731658 4.744221 5.770779 4.695854 2.056645 16 17 18 19 20 16 O 0.000000 17 H 0.962523 0.000000 18 O 3.935100 4.605386 0.000000 19 O 3.953016 4.490068 1.424063 0.000000 20 H 3.120192 3.663311 1.874927 0.967198 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 0.204377 -2.679132 0.019453 2 6 0 0.928709 -1.961072 0.401018 3 1 0 0.820383 -1.904617 1.485002 4 1 0 1.924016 -2.333022 0.162383 5 6 0 0.711624 -0.596588 -0.224713 6 1 0 0.789063 -0.646145 -1.313969 7 6 0 -0.646536 0.011135 0.133861 8 1 0 -0.719066 0.144509 1.219277 9 6 0 -1.772555 -0.818852 -0.364695 10 1 0 -1.607844 -1.450321 -1.228722 11 6 0 -3.155788 -0.560841 0.097692 12 1 0 -3.187037 -0.375379 1.173651 13 1 0 -3.819657 -1.392596 -0.134118 14 1 0 -3.568053 0.334616 -0.382827 15 8 0 1.684679 0.344332 0.234843 16 8 0 2.925720 0.050521 -0.396034 17 1 0 3.443946 -0.283346 0.343171 18 8 0 -0.802728 1.307342 -0.459978 19 8 0 -0.231069 2.295938 0.390809 20 1 0 0.714336 2.157669 0.240601 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2599099 1.1161314 0.8001210 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 501.5790864053 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 501.5678282018 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p182.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 -0.000015 0.000041 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.836315610 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002936 0.000001642 -0.000006123 2 6 -0.000009428 -0.000019856 0.000012467 3 1 -0.000001348 0.000004408 0.000004878 4 1 0.000008512 0.000006770 -0.000000341 5 6 -0.000005192 -0.000005691 -0.000011218 6 1 0.000001610 0.000007458 -0.000002847 7 6 -0.000010026 0.000026973 0.000015378 8 1 0.000001747 -0.000005200 0.000002597 9 6 0.000008478 -0.000006792 0.000006582 10 1 -0.000002388 0.000003663 -0.000003506 11 6 0.000003527 -0.000000917 -0.000001450 12 1 -0.000001089 -0.000003275 0.000004321 13 1 -0.000002765 0.000002619 -0.000000321 14 1 -0.000000665 -0.000004753 -0.000002612 15 8 0.000009668 0.000010029 -0.000014031 16 8 -0.000027293 -0.000008856 0.000001690 17 1 0.000013484 0.000007698 0.000011682 18 8 0.000011935 -0.000022704 -0.000011488 19 8 -0.000017405 -0.000000444 0.000001616 20 1 0.000015703 0.000007230 -0.000007275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027293 RMS 0.000009600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019215 RMS 0.000005876 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= -2.64D-07 DEPred=-1.66D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.35D-02 DXMaxT set to 3.64D-01 ITU= 0 1 1 1 0 0 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00034 0.00143 0.00253 0.00488 0.00750 Eigenvalues --- 0.00971 0.01087 0.01174 0.03103 0.04363 Eigenvalues --- 0.04888 0.05343 0.05580 0.05668 0.05960 Eigenvalues --- 0.07128 0.07291 0.07875 0.08706 0.15458 Eigenvalues --- 0.15790 0.15991 0.16008 0.16009 0.16072 Eigenvalues --- 0.16204 0.16607 0.17347 0.18275 0.19601 Eigenvalues --- 0.20189 0.21596 0.24729 0.26385 0.28783 Eigenvalues --- 0.30652 0.32093 0.33372 0.33520 0.33858 Eigenvalues --- 0.33928 0.34051 0.34056 0.34138 0.34299 Eigenvalues --- 0.34738 0.34915 0.35314 0.37619 0.39328 Eigenvalues --- 0.43090 0.44599 0.52488 0.59558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.81399887D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09807 -0.01993 -0.17418 0.10569 -0.00964 Iteration 1 RMS(Cart)= 0.00036765 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05786 0.00000 0.00000 0.00000 0.00000 2.05786 R2 2.06140 0.00000 -0.00001 0.00000 -0.00001 2.06139 R3 2.05792 -0.00001 -0.00001 -0.00002 -0.00003 2.05789 R4 2.86621 0.00000 -0.00002 0.00003 0.00001 2.86622 R5 2.06572 0.00000 0.00000 0.00000 -0.00001 2.06571 R6 2.89227 0.00000 0.00004 -0.00001 0.00003 2.89230 R7 2.70129 0.00001 -0.00004 0.00004 -0.00001 2.70128 R8 2.07111 0.00000 -0.00001 0.00000 -0.00001 2.07110 R9 2.80633 0.00001 0.00003 0.00001 0.00004 2.80636 R10 2.71042 -0.00002 -0.00009 -0.00002 -0.00011 2.71031 R11 2.04617 -0.00001 -0.00001 -0.00001 -0.00001 2.04615 R12 2.79890 0.00000 0.00000 0.00000 0.00000 2.79890 R13 2.06410 0.00000 -0.00002 0.00000 -0.00001 2.06408 R14 2.05822 0.00000 0.00000 -0.00001 -0.00001 2.05821 R15 2.07242 0.00000 -0.00001 0.00000 -0.00001 2.07241 R16 2.68880 0.00002 -0.00002 0.00006 0.00004 2.68885 R17 1.81890 -0.00002 -0.00001 -0.00001 -0.00003 1.81888 R18 2.69109 0.00001 0.00008 -0.00004 0.00005 2.69113 R19 1.82774 -0.00002 -0.00001 -0.00002 -0.00003 1.82771 A1 1.89258 0.00000 -0.00001 -0.00002 -0.00003 1.89255 A2 1.88171 0.00000 0.00001 0.00005 0.00006 1.88177 A3 1.93205 0.00001 -0.00004 0.00007 0.00003 1.93208 A4 1.90307 0.00000 0.00001 0.00000 0.00001 1.90307 A5 1.92750 -0.00001 -0.00003 -0.00007 -0.00010 1.92740 A6 1.92589 0.00000 0.00006 -0.00002 0.00004 1.92592 A7 1.93924 0.00001 0.00000 0.00002 0.00002 1.93926 A8 1.96879 -0.00001 -0.00003 0.00000 -0.00003 1.96876 A9 1.94132 0.00000 0.00003 0.00002 0.00004 1.94136 A10 1.89053 0.00000 0.00000 -0.00007 -0.00007 1.89046 A11 1.87755 0.00000 0.00001 -0.00002 -0.00001 1.87754 A12 1.84146 0.00001 0.00000 0.00005 0.00005 1.84151 A13 1.91672 0.00000 -0.00004 0.00002 -0.00001 1.91671 A14 1.95226 -0.00001 -0.00002 -0.00002 -0.00005 1.95221 A15 1.93743 0.00001 0.00005 0.00005 0.00010 1.93753 A16 1.92871 0.00000 -0.00001 -0.00002 -0.00003 1.92867 A17 1.86801 0.00000 0.00005 0.00000 0.00006 1.86806 A18 1.85826 -0.00001 -0.00003 -0.00003 -0.00006 1.85820 A19 2.06973 0.00000 0.00001 -0.00002 -0.00001 2.06972 A20 2.10129 0.00000 -0.00003 0.00001 -0.00002 2.10127 A21 2.08607 0.00000 0.00001 0.00002 0.00003 2.08610 A22 1.94316 0.00000 0.00000 -0.00001 -0.00001 1.94315 A23 1.94955 0.00000 0.00000 0.00001 0.00001 1.94956 A24 1.93534 0.00000 -0.00001 0.00001 0.00000 1.93535 A25 1.89851 0.00000 0.00000 0.00000 0.00000 1.89851 A26 1.85690 0.00000 0.00002 -0.00002 0.00001 1.85691 A27 1.87670 0.00000 -0.00001 0.00001 0.00000 1.87670 A28 1.89153 -0.00001 0.00002 -0.00004 -0.00002 1.89151 A29 1.77289 -0.00001 0.00000 -0.00004 -0.00004 1.77284 A30 1.91378 0.00001 0.00001 0.00001 0.00002 1.91380 A31 1.77252 0.00001 0.00000 0.00003 0.00002 1.77254 D1 -1.01664 0.00000 -0.00064 -0.00021 -0.00085 -1.01749 D2 1.11017 -0.00001 -0.00066 -0.00029 -0.00095 1.10923 D3 -3.10785 0.00000 -0.00066 -0.00021 -0.00088 -3.10872 D4 -3.11287 0.00000 -0.00058 -0.00018 -0.00076 -3.11364 D5 -0.98606 -0.00001 -0.00060 -0.00026 -0.00086 -0.98692 D6 1.07911 0.00000 -0.00060 -0.00018 -0.00079 1.07832 D7 1.06498 0.00000 -0.00062 -0.00012 -0.00073 1.06425 D8 -3.09139 0.00000 -0.00064 -0.00019 -0.00083 -3.09222 D9 -1.02622 0.00000 -0.00064 -0.00012 -0.00076 -1.02698 D10 1.06387 0.00000 -0.00017 -0.00004 -0.00021 1.06366 D11 -1.08425 0.00000 -0.00012 -0.00001 -0.00013 -1.08438 D12 3.12606 0.00000 -0.00010 0.00001 -0.00009 3.12597 D13 -3.06524 0.00000 -0.00019 -0.00007 -0.00026 -3.06550 D14 1.06983 0.00000 -0.00014 -0.00004 -0.00018 1.06965 D15 -1.00305 0.00000 -0.00012 -0.00002 -0.00013 -1.00319 D16 -1.05882 0.00000 -0.00018 -0.00010 -0.00028 -1.05910 D17 3.07625 0.00000 -0.00013 -0.00007 -0.00020 3.07605 D18 1.00337 0.00000 -0.00011 -0.00005 -0.00016 1.00321 D19 1.29388 0.00000 -0.00014 0.00015 0.00002 1.29389 D20 -0.83358 0.00000 -0.00016 0.00013 -0.00003 -0.83360 D21 -2.84893 0.00000 -0.00016 0.00020 0.00003 -2.84889 D22 -0.45619 0.00000 0.00015 -0.00008 0.00007 -0.45613 D23 2.92993 0.00000 0.00019 -0.00012 0.00007 2.92999 D24 -2.59750 0.00000 0.00022 -0.00008 0.00014 -2.59737 D25 0.78861 0.00000 0.00025 -0.00011 0.00014 0.78876 D26 1.66304 0.00001 0.00018 -0.00006 0.00012 1.66316 D27 -1.23403 0.00000 0.00022 -0.00009 0.00013 -1.23390 D28 -1.50117 0.00000 0.00008 -0.00006 0.00002 -1.50115 D29 0.59031 0.00000 0.00010 -0.00001 0.00010 0.59040 D30 2.65335 0.00000 0.00010 -0.00004 0.00006 2.65341 D31 -0.74978 0.00000 0.00052 -0.00050 0.00002 -0.74977 D32 -2.87608 0.00000 0.00052 -0.00050 0.00002 -2.87606 D33 1.31410 0.00000 0.00054 -0.00052 0.00002 1.31411 D34 2.63861 0.00000 0.00056 -0.00053 0.00003 2.63864 D35 0.51231 0.00000 0.00056 -0.00052 0.00003 0.51235 D36 -1.58069 0.00000 0.00058 -0.00055 0.00003 -1.58067 D37 -1.92425 0.00000 0.00024 0.00007 0.00031 -1.92394 D38 1.30909 0.00000 -0.00007 0.00029 0.00021 1.30930 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001667 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-1.473384D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R3 R(2,4) 1.089 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5167 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0931 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5305 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4295 -DE/DX = 0.0 ! ! R8 R(7,8) 1.096 -DE/DX = 0.0 ! ! R9 R(7,9) 1.485 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4343 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0828 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4811 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0923 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0892 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0967 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4229 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9625 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4241 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9672 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4368 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.8139 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.6984 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0376 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4375 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3452 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.1104 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.8031 -DE/DX = 0.0 ! ! A9 A(2,5,15) 111.2294 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.3195 -DE/DX = 0.0 ! ! A11 A(6,5,15) 107.5759 -DE/DX = 0.0 ! ! A12 A(7,5,15) 105.5079 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.8201 -DE/DX = 0.0 ! ! A14 A(5,7,9) 111.856 -DE/DX = 0.0 ! ! A15 A(5,7,18) 111.0066 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.5067 -DE/DX = 0.0 ! ! A17 A(8,7,18) 107.0288 -DE/DX = 0.0 ! ! A18 A(9,7,18) 106.4705 -DE/DX = 0.0 ! ! A19 A(7,9,10) 118.587 -DE/DX = 0.0 ! ! A20 A(7,9,11) 120.3952 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.523 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.3351 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.7011 -DE/DX = 0.0 ! ! A24 A(9,11,14) 110.8871 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.7768 -DE/DX = 0.0 ! ! A26 A(12,11,14) 106.3927 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.5272 -DE/DX = 0.0 ! ! A28 A(5,15,16) 108.3769 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.5788 -DE/DX = 0.0 ! ! A30 A(7,18,19) 109.6518 -DE/DX = 0.0 ! ! A31 A(18,19,20) 101.5579 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -58.2494 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 63.6083 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) -178.0665 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.3545 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -56.4969 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 61.8283 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.0189 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -177.1235 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -58.7982 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 60.9553 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -62.1228 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 179.1101 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -175.6254 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 61.2965 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -57.4706 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -60.6659 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) 176.256 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 57.4889 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 74.1338 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) -47.7605 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -163.2316 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -26.138 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 167.8724 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -148.8261 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 45.1843 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) 95.2851 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) -70.7045 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) -86.0109 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) 33.8221 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) 152.026 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) -42.9595 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -164.7872 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) 75.2922 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) 151.1813 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 29.3535 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) -90.567 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) -110.2513 -DE/DX = 0.0 ! ! D38 D(7,18,19,20) 75.0052 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.178996 -2.679038 -0.019009 2 6 0 -0.909224 -1.966176 -0.399080 3 1 0 -0.802685 -1.908021 -1.483152 4 1 0 -1.901385 -2.345850 -0.159513 5 6 0 -0.701698 -0.600596 0.227502 6 1 0 -0.777396 -0.651625 1.316813 7 6 0 0.651371 0.017690 -0.132262 8 1 0 0.721529 0.152493 -1.217657 9 6 0 1.784267 -0.804148 0.364208 10 1 0 1.625425 -1.437550 1.227920 11 6 0 3.164927 -0.535290 -0.099689 12 1 0 3.193423 -0.348722 -1.175533 13 1 0 3.835366 -1.362181 0.130609 14 1 0 3.570998 0.362873 0.381053 15 8 0 -1.682426 0.333299 -0.230067 16 8 0 -2.920415 0.029581 0.402113 17 1 0 -3.437023 -0.307601 -0.336721 18 8 0 0.798483 1.314559 0.462448 19 8 0 0.218287 2.299488 -0.386813 20 1 0 -0.725855 2.153939 -0.235542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088971 0.000000 3 H 1.768380 1.090845 0.000000 4 H 1.759938 1.089004 1.775065 0.000000 5 C 2.157292 1.516734 2.155433 2.152891 0.000000 6 H 2.500581 2.165574 3.069034 2.512625 1.093129 7 C 2.823947 2.538183 2.765419 3.479027 1.530524 8 H 3.203946 2.796101 2.576710 3.773734 2.163609 9 C 2.741618 3.031140 3.365055 4.029288 2.498028 10 H 2.520329 3.057943 3.669737 3.897226 2.667739 11 C 3.972907 4.328484 4.420442 5.380448 3.880993 12 H 4.259241 4.477806 4.300573 5.565779 4.147760 13 H 4.227482 4.812121 4.941021 5.827700 4.601559 14 H 4.845176 5.109351 5.268902 6.129957 4.382668 15 O 3.373281 2.431870 2.714347 2.689007 1.429460 16 O 3.876769 2.944461 3.434138 2.645093 2.313075 17 H 4.042202 3.023992 3.288675 2.558133 2.808237 18 O 4.139576 3.797594 4.090736 4.590721 2.444088 19 O 5.007877 4.412179 4.466259 5.111149 3.103908 20 H 4.868635 4.127435 4.249935 4.651425 2.793288 6 7 8 9 10 6 H 0.000000 7 C 2.142236 0.000000 8 H 3.052363 1.095982 0.000000 9 C 2.737305 1.485044 2.132340 0.000000 10 H 2.529650 2.217341 3.053868 1.082786 0.000000 11 C 4.190694 2.573870 2.773642 1.481116 2.224114 12 H 4.697972 2.772129 2.522548 2.136337 3.069324 13 H 4.815552 3.480081 3.715917 2.138451 2.468523 14 H 4.562169 2.984437 3.274081 2.134158 2.782797 15 O 2.044992 2.357071 2.605192 3.696608 4.025359 16 O 2.427601 3.611558 3.987797 4.778136 4.847587 17 H 3.150578 4.106407 4.275662 5.291477 5.417865 18 O 2.660679 1.434292 2.044279 2.338877 2.973867 19 O 3.550041 2.336442 2.356511 3.556527 4.307302 20 H 3.206813 2.543812 2.658055 3.925645 4.535309 11 12 13 14 15 11 C 0.000000 12 H 1.092273 0.000000 13 H 1.089162 1.773470 0.000000 14 H 1.096679 1.752681 1.763072 0.000000 15 O 4.926284 5.013279 5.783664 5.288932 0.000000 16 O 6.132069 6.325433 6.902992 6.499998 1.422854 17 H 6.610126 6.683420 7.363299 7.076517 1.871025 18 O 3.055814 3.344432 4.061738 2.932434 2.756331 19 O 4.098913 4.060360 5.172891 3.947248 2.739193 20 H 4.731658 4.744221 5.770779 4.695854 2.056645 16 17 18 19 20 16 O 0.000000 17 H 0.962523 0.000000 18 O 3.935100 4.605386 0.000000 19 O 3.953016 4.490068 1.424063 0.000000 20 H 3.120192 3.663311 1.874927 0.967198 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 0.204377 -2.679132 0.019453 2 6 0 0.928709 -1.961072 0.401018 3 1 0 0.820383 -1.904617 1.485002 4 1 0 1.924016 -2.333022 0.162383 5 6 0 0.711624 -0.596588 -0.224713 6 1 0 0.789063 -0.646145 -1.313969 7 6 0 -0.646536 0.011135 0.133861 8 1 0 -0.719066 0.144509 1.219277 9 6 0 -1.772555 -0.818852 -0.364695 10 1 0 -1.607844 -1.450321 -1.228722 11 6 0 -3.155788 -0.560841 0.097692 12 1 0 -3.187037 -0.375379 1.173651 13 1 0 -3.819657 -1.392596 -0.134118 14 1 0 -3.568053 0.334616 -0.382827 15 8 0 1.684679 0.344332 0.234843 16 8 0 2.925720 0.050521 -0.396034 17 1 0 3.443946 -0.283346 0.343171 18 8 0 -0.802728 1.307342 -0.459978 19 8 0 -0.231069 2.295938 0.390809 20 1 0 0.714336 2.157669 0.240601 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2599099 1.1161314 0.8001210 ********************************************************************** 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 -- -19.32933 -19.32470 -19.30634 -19.29327 -10.35293 Alpha occ. eigenvalues -- -10.34985 -10.31156 -10.28974 -10.28580 -1.25331 Alpha occ. eigenvalues -- -1.22499 -1.03819 -1.00784 -0.89624 -0.86114 Alpha occ. eigenvalues -- -0.79010 -0.71924 -0.68381 -0.64642 -0.62976 Alpha occ. eigenvalues -- -0.59547 -0.57523 -0.54565 -0.53890 -0.52962 Alpha occ. eigenvalues -- -0.50423 -0.49905 -0.48592 -0.48467 -0.47529 Alpha occ. eigenvalues -- -0.44920 -0.44164 -0.40767 -0.38158 -0.36677 Alpha occ. eigenvalues -- -0.35417 -0.29474 Alpha virt. eigenvalues -- 0.02559 0.03142 0.03692 0.04325 0.05145 Alpha virt. eigenvalues -- 0.05406 0.05864 0.06086 0.06935 0.07356 Alpha virt. eigenvalues -- 0.08347 0.09008 0.10059 0.10646 0.11382 Alpha virt. eigenvalues -- 0.11538 0.12019 0.12162 0.12425 0.12544 Alpha virt. eigenvalues -- 0.13161 0.13880 0.14148 0.14576 0.15102 Alpha virt. eigenvalues -- 0.15390 0.16110 0.16321 0.16806 0.17785 Alpha virt. eigenvalues -- 0.18593 0.18913 0.19894 0.20156 0.20682 Alpha virt. eigenvalues -- 0.21389 0.21659 0.21956 0.22763 0.22847 Alpha virt. eigenvalues -- 0.23170 0.23421 0.24077 0.24666 0.25396 Alpha virt. eigenvalues -- 0.26026 0.26398 0.26761 0.27245 0.28061 Alpha virt. eigenvalues -- 0.28488 0.28671 0.29428 0.30263 0.30523 Alpha virt. eigenvalues -- 0.31623 0.32299 0.32378 0.32832 0.33188 Alpha virt. eigenvalues -- 0.33640 0.34237 0.34536 0.35159 0.35680 Alpha virt. eigenvalues -- 0.36529 0.36811 0.37228 0.37369 0.37810 Alpha virt. eigenvalues -- 0.38252 0.38710 0.39412 0.39658 0.39783 Alpha virt. eigenvalues -- 0.40474 0.40894 0.41691 0.42179 0.42731 Alpha virt. eigenvalues -- 0.43272 0.43827 0.44058 0.44229 0.44836 Alpha virt. eigenvalues -- 0.45159 0.45493 0.45907 0.46426 0.47217 Alpha virt. eigenvalues -- 0.47522 0.48038 0.48173 0.48882 0.48951 Alpha virt. eigenvalues -- 0.49536 0.50551 0.51282 0.51952 0.52142 Alpha virt. eigenvalues -- 0.52965 0.53537 0.53811 0.54599 0.55024 Alpha virt. eigenvalues -- 0.55797 0.56383 0.57154 0.57375 0.57881 Alpha virt. eigenvalues -- 0.58860 0.59741 0.60102 0.60865 0.61000 Alpha virt. eigenvalues -- 0.61538 0.62698 0.63496 0.63617 0.64960 Alpha virt. eigenvalues -- 0.65508 0.66496 0.66887 0.67547 0.68330 Alpha virt. eigenvalues -- 0.69271 0.70855 0.71684 0.72247 0.73555 Alpha virt. eigenvalues -- 0.73978 0.74773 0.75511 0.76159 0.76595 Alpha virt. eigenvalues -- 0.76804 0.77190 0.78288 0.78599 0.79377 Alpha virt. eigenvalues -- 0.79885 0.80532 0.81918 0.82511 0.82772 Alpha virt. eigenvalues -- 0.83935 0.84922 0.85071 0.85640 0.86283 Alpha virt. eigenvalues -- 0.86341 0.87760 0.88295 0.88533 0.89347 Alpha virt. eigenvalues -- 0.90044 0.90323 0.90647 0.91662 0.92138 Alpha virt. eigenvalues -- 0.93079 0.93688 0.94043 0.94256 0.94724 Alpha virt. eigenvalues -- 0.95070 0.96485 0.96810 0.97352 0.98274 Alpha virt. eigenvalues -- 0.98745 0.99409 0.99571 1.00399 1.00648 Alpha virt. eigenvalues -- 1.01984 1.02403 1.02943 1.03774 1.04057 Alpha virt. eigenvalues -- 1.05002 1.05610 1.05847 1.06372 1.06801 Alpha virt. eigenvalues -- 1.07674 1.08266 1.09263 1.10107 1.10404 Alpha virt. eigenvalues -- 1.11311 1.12230 1.12623 1.13199 1.13346 Alpha virt. eigenvalues -- 1.14164 1.14417 1.15633 1.16631 1.17602 Alpha virt. eigenvalues -- 1.18131 1.19537 1.20026 1.20179 1.21237 Alpha virt. eigenvalues -- 1.21798 1.22738 1.23408 1.23849 1.25267 Alpha virt. eigenvalues -- 1.25722 1.26326 1.26650 1.27174 1.28433 Alpha virt. eigenvalues -- 1.28989 1.29520 1.31061 1.31849 1.32180 Alpha virt. eigenvalues -- 1.32717 1.34141 1.35147 1.36078 1.36190 Alpha virt. eigenvalues -- 1.37671 1.38094 1.38705 1.39294 1.40790 Alpha virt. eigenvalues -- 1.41507 1.41691 1.43411 1.44267 1.44998 Alpha virt. eigenvalues -- 1.46417 1.46694 1.47252 1.47917 1.48535 Alpha virt. eigenvalues -- 1.49367 1.50907 1.51820 1.52405 1.52998 Alpha virt. eigenvalues -- 1.54122 1.54475 1.54908 1.55518 1.56526 Alpha virt. eigenvalues -- 1.57007 1.57880 1.58236 1.58432 1.59471 Alpha virt. eigenvalues -- 1.60390 1.61007 1.61590 1.61736 1.62923 Alpha virt. eigenvalues -- 1.63348 1.64663 1.65225 1.66391 1.67117 Alpha virt. eigenvalues -- 1.67968 1.68615 1.69106 1.69952 1.70911 Alpha virt. eigenvalues -- 1.71928 1.72528 1.74076 1.74930 1.75304 Alpha virt. eigenvalues -- 1.76312 1.77308 1.77851 1.78207 1.79466 Alpha virt. eigenvalues -- 1.80445 1.80985 1.82461 1.83472 1.84104 Alpha virt. eigenvalues -- 1.85230 1.85685 1.86721 1.87806 1.88471 Alpha virt. eigenvalues -- 1.89501 1.90417 1.90600 1.92681 1.93514 Alpha virt. eigenvalues -- 1.94401 1.95649 1.96231 1.98772 1.99149 Alpha virt. eigenvalues -- 1.99974 2.01373 2.02751 2.03686 2.04732 Alpha virt. eigenvalues -- 2.05603 2.07649 2.08766 2.09628 2.10568 Alpha virt. eigenvalues -- 2.11515 2.12668 2.13312 2.13786 2.14831 Alpha virt. eigenvalues -- 2.15383 2.17517 2.18070 2.18920 2.19794 Alpha virt. eigenvalues -- 2.20697 2.21801 2.22667 2.23416 2.25017 Alpha virt. eigenvalues -- 2.25087 2.26290 2.27541 2.29114 2.30106 Alpha virt. eigenvalues -- 2.32734 2.33495 2.34417 2.34678 2.36923 Alpha virt. eigenvalues -- 2.37653 2.41740 2.42072 2.43045 2.44167 Alpha virt. eigenvalues -- 2.45212 2.47141 2.48882 2.49665 2.49753 Alpha virt. eigenvalues -- 2.51304 2.54481 2.55330 2.56360 2.58144 Alpha virt. eigenvalues -- 2.60196 2.62770 2.63677 2.64517 2.66675 Alpha virt. eigenvalues -- 2.67237 2.67965 2.70359 2.72216 2.74720 Alpha virt. eigenvalues -- 2.77028 2.77934 2.78457 2.80741 2.82766 Alpha virt. eigenvalues -- 2.83626 2.84017 2.87330 2.88001 2.90946 Alpha virt. eigenvalues -- 2.93719 2.95121 2.97783 3.00643 3.01315 Alpha virt. eigenvalues -- 3.04368 3.05965 3.06677 3.07374 3.09320 Alpha virt. eigenvalues -- 3.11556 3.13770 3.14983 3.15942 3.17248 Alpha virt. eigenvalues -- 3.20666 3.21096 3.21974 3.24164 3.24600 Alpha virt. eigenvalues -- 3.26596 3.28064 3.29011 3.31698 3.32123 Alpha virt. eigenvalues -- 3.33721 3.36070 3.37328 3.39498 3.39927 Alpha virt. eigenvalues -- 3.41837 3.42699 3.44411 3.44871 3.45939 Alpha virt. eigenvalues -- 3.46970 3.47372 3.47659 3.50664 3.51683 Alpha virt. eigenvalues -- 3.53055 3.54351 3.55332 3.56961 3.58625 Alpha virt. eigenvalues -- 3.59992 3.62161 3.62587 3.65123 3.65921 Alpha virt. eigenvalues -- 3.66571 3.68345 3.69774 3.71542 3.72653 Alpha virt. eigenvalues -- 3.74078 3.74590 3.75586 3.76451 3.77098 Alpha virt. eigenvalues -- 3.79333 3.81459 3.82892 3.84013 3.84509 Alpha virt. eigenvalues -- 3.86279 3.87394 3.88923 3.89818 3.92478 Alpha virt. eigenvalues -- 3.92637 3.95740 3.96006 3.96394 3.98047 Alpha virt. eigenvalues -- 4.00225 4.01618 4.03032 4.03966 4.04949 Alpha virt. eigenvalues -- 4.06435 4.06605 4.08584 4.09901 4.11848 Alpha virt. eigenvalues -- 4.12775 4.14007 4.15908 4.16817 4.17356 Alpha virt. eigenvalues -- 4.18002 4.19663 4.20793 4.22148 4.23760 Alpha virt. eigenvalues -- 4.25283 4.26760 4.27169 4.29502 4.31741 Alpha virt. eigenvalues -- 4.33105 4.34644 4.36839 4.38670 4.39209 Alpha virt. eigenvalues -- 4.40983 4.42189 4.43318 4.44824 4.45302 Alpha virt. eigenvalues -- 4.47589 4.49042 4.50977 4.51864 4.52801 Alpha virt. eigenvalues -- 4.54638 4.55860 4.57110 4.59447 4.61830 Alpha virt. eigenvalues -- 4.62145 4.63726 4.65876 4.66615 4.68644 Alpha virt. eigenvalues -- 4.69898 4.71546 4.72034 4.72089 4.75619 Alpha virt. eigenvalues -- 4.76588 4.77554 4.80682 4.83027 4.84721 Alpha virt. eigenvalues -- 4.86738 4.87735 4.91345 4.92975 4.93901 Alpha virt. eigenvalues -- 4.95182 4.96809 4.97206 4.99010 5.00001 Alpha virt. eigenvalues -- 5.00722 5.03242 5.05039 5.05670 5.06160 Alpha virt. eigenvalues -- 5.08449 5.11482 5.12197 5.14483 5.15061 Alpha virt. eigenvalues -- 5.16547 5.19118 5.19603 5.20737 5.21482 Alpha virt. eigenvalues -- 5.23368 5.24714 5.26500 5.27818 5.28438 Alpha virt. eigenvalues -- 5.31059 5.33751 5.35993 5.36506 5.41833 Alpha virt. eigenvalues -- 5.42647 5.46327 5.49302 5.51229 5.52198 Alpha virt. eigenvalues -- 5.58462 5.59452 5.60016 5.63965 5.66430 Alpha virt. eigenvalues -- 5.70082 5.72811 5.78308 5.82267 5.86655 Alpha virt. eigenvalues -- 5.87596 5.90635 5.95574 5.97006 5.99528 Alpha virt. eigenvalues -- 5.99697 6.02084 6.03270 6.10524 6.15151 Alpha virt. eigenvalues -- 6.17530 6.27483 6.29448 6.33738 6.34349 Alpha virt. eigenvalues -- 6.37549 6.41276 6.42333 6.46063 6.48630 Alpha virt. eigenvalues -- 6.50878 6.53180 6.54566 6.57214 6.57838 Alpha virt. eigenvalues -- 6.60638 6.64384 6.67159 6.68870 6.72385 Alpha virt. eigenvalues -- 6.75726 6.78577 6.80088 6.83072 6.87560 Alpha virt. eigenvalues -- 6.90442 6.92661 6.93755 6.96009 6.97240 Alpha virt. eigenvalues -- 6.99391 7.02954 7.03697 7.06695 7.08096 Alpha virt. eigenvalues -- 7.11815 7.12798 7.14641 7.19412 7.21418 Alpha virt. eigenvalues -- 7.30423 7.31853 7.35563 7.40394 7.43863 Alpha virt. eigenvalues -- 7.50394 7.60235 7.69321 7.73656 7.76856 Alpha virt. eigenvalues -- 7.80962 7.89311 8.20361 8.22260 8.34846 Alpha virt. eigenvalues -- 8.36476 14.83646 15.10872 15.53813 15.66164 Alpha virt. eigenvalues -- 16.55801 17.05955 17.56750 18.45249 19.38517 Beta occ. eigenvalues -- -19.32934 -19.32468 -19.30492 -19.29286 -10.35288 Beta occ. eigenvalues -- -10.35062 -10.30053 -10.28960 -10.28647 -1.25320 Beta occ. eigenvalues -- -1.22251 -1.03763 -1.00396 -0.88433 -0.85322 Beta occ. eigenvalues -- -0.78777 -0.71212 -0.67416 -0.64087 -0.62634 Beta occ. eigenvalues -- -0.59263 -0.57277 -0.54211 -0.53735 -0.52319 Beta occ. eigenvalues -- -0.49799 -0.49019 -0.48435 -0.48256 -0.47135 Beta occ. eigenvalues -- -0.44727 -0.43622 -0.40733 -0.38051 -0.36588 Beta occ. eigenvalues -- -0.35068 Beta virt. eigenvalues -- -0.00608 0.02648 0.03331 0.03851 0.04479 Beta virt. eigenvalues -- 0.05297 0.05588 0.06152 0.06294 0.07055 Beta virt. eigenvalues -- 0.07498 0.08532 0.09154 0.10166 0.10737 Beta virt. eigenvalues -- 0.11477 0.11717 0.12123 0.12250 0.12678 Beta virt. eigenvalues -- 0.13038 0.13314 0.14039 0.14316 0.14676 Beta virt. eigenvalues -- 0.15239 0.15607 0.16225 0.16449 0.17195 Beta virt. eigenvalues -- 0.17953 0.18766 0.18978 0.20028 0.20301 Beta virt. eigenvalues -- 0.20842 0.21501 0.21803 0.22218 0.22860 Beta virt. eigenvalues -- 0.23033 0.23321 0.23603 0.24281 0.24789 Beta virt. eigenvalues -- 0.25508 0.26074 0.26566 0.26801 0.27456 Beta virt. eigenvalues -- 0.28116 0.28638 0.28908 0.29504 0.30328 Beta virt. eigenvalues -- 0.30939 0.31743 0.32433 0.32617 0.32963 Beta virt. eigenvalues -- 0.33286 0.33745 0.34426 0.34823 0.35324 Beta virt. eigenvalues -- 0.35805 0.36711 0.36911 0.37350 0.37502 Beta virt. eigenvalues -- 0.38063 0.38430 0.38872 0.39531 0.39751 Beta virt. eigenvalues -- 0.39902 0.40694 0.40938 0.41973 0.42251 Beta virt. eigenvalues -- 0.43121 0.43470 0.43895 0.44124 0.44305 Beta virt. eigenvalues -- 0.44888 0.45283 0.45490 0.45999 0.46759 Beta virt. eigenvalues -- 0.47325 0.47571 0.48066 0.48244 0.49014 Beta virt. eigenvalues -- 0.49079 0.49713 0.50557 0.51315 0.52104 Beta virt. eigenvalues -- 0.52276 0.53038 0.53691 0.53801 0.54656 Beta virt. eigenvalues -- 0.55085 0.55890 0.56546 0.57270 0.57417 Beta virt. eigenvalues -- 0.58063 0.58946 0.59797 0.60168 0.60916 Beta virt. eigenvalues -- 0.61136 0.61557 0.62793 0.63501 0.63616 Beta virt. eigenvalues -- 0.64987 0.65530 0.66601 0.66956 0.67744 Beta virt. eigenvalues -- 0.68322 0.69461 0.70933 0.71795 0.72222 Beta virt. eigenvalues -- 0.73446 0.74034 0.74986 0.75592 0.76335 Beta virt. eigenvalues -- 0.76643 0.76965 0.77241 0.78371 0.78659 Beta virt. eigenvalues -- 0.79409 0.79978 0.80544 0.81977 0.82528 Beta virt. eigenvalues -- 0.82903 0.83973 0.84985 0.85160 0.85750 Beta virt. eigenvalues -- 0.86344 0.86390 0.87894 0.88374 0.88783 Beta virt. eigenvalues -- 0.89407 0.90068 0.90336 0.90712 0.91795 Beta virt. eigenvalues -- 0.92091 0.93099 0.93792 0.94151 0.94326 Beta virt. eigenvalues -- 0.94828 0.95157 0.96571 0.96787 0.97627 Beta virt. eigenvalues -- 0.98282 0.98788 0.99503 0.99683 1.00496 Beta virt. eigenvalues -- 1.00764 1.01980 1.02354 1.03055 1.03815 Beta virt. eigenvalues -- 1.04049 1.05018 1.05627 1.05886 1.06366 Beta virt. eigenvalues -- 1.06814 1.07745 1.08494 1.09292 1.10111 Beta virt. eigenvalues -- 1.10442 1.11383 1.12275 1.12612 1.13203 Beta virt. eigenvalues -- 1.13391 1.14144 1.14425 1.15791 1.16678 Beta virt. eigenvalues -- 1.17638 1.18162 1.19522 1.19953 1.20326 Beta virt. eigenvalues -- 1.21228 1.21962 1.22806 1.23399 1.23813 Beta virt. eigenvalues -- 1.25251 1.25840 1.26249 1.26668 1.27195 Beta virt. eigenvalues -- 1.28476 1.29193 1.29581 1.31100 1.31910 Beta virt. eigenvalues -- 1.32252 1.32708 1.34112 1.35217 1.36113 Beta virt. eigenvalues -- 1.36269 1.37672 1.38133 1.38782 1.39288 Beta virt. eigenvalues -- 1.40757 1.41563 1.41706 1.43430 1.44363 Beta virt. eigenvalues -- 1.45113 1.46499 1.46758 1.47313 1.47956 Beta virt. eigenvalues -- 1.48564 1.49476 1.51130 1.52027 1.52479 Beta virt. eigenvalues -- 1.53176 1.54214 1.54575 1.55030 1.55610 Beta virt. eigenvalues -- 1.56766 1.57076 1.57959 1.58318 1.58523 Beta virt. eigenvalues -- 1.59632 1.60488 1.61171 1.61681 1.61824 Beta virt. eigenvalues -- 1.63079 1.63488 1.64766 1.65367 1.66512 Beta virt. eigenvalues -- 1.67162 1.68117 1.68725 1.69234 1.70159 Beta virt. eigenvalues -- 1.71094 1.72003 1.72643 1.74196 1.75255 Beta virt. eigenvalues -- 1.75551 1.76519 1.77410 1.77932 1.78733 Beta virt. eigenvalues -- 1.79602 1.80743 1.81072 1.82614 1.83546 Beta virt. eigenvalues -- 1.84143 1.85329 1.85826 1.86990 1.87925 Beta virt. eigenvalues -- 1.88553 1.89602 1.90518 1.90857 1.92814 Beta virt. eigenvalues -- 1.93724 1.94544 1.95736 1.96421 1.98862 Beta virt. eigenvalues -- 1.99246 2.00073 2.01588 2.02848 2.03772 Beta virt. eigenvalues -- 2.04851 2.05789 2.07951 2.08933 2.10026 Beta virt. eigenvalues -- 2.10807 2.11725 2.12765 2.13636 2.13987 Beta virt. eigenvalues -- 2.15003 2.15441 2.17629 2.18344 2.19075 Beta virt. eigenvalues -- 2.19987 2.20778 2.22055 2.22750 2.23671 Beta virt. eigenvalues -- 2.25076 2.25337 2.26390 2.27590 2.29176 Beta virt. eigenvalues -- 2.30200 2.32972 2.33644 2.34553 2.34848 Beta virt. eigenvalues -- 2.37113 2.37750 2.41929 2.42215 2.43174 Beta virt. eigenvalues -- 2.44386 2.45312 2.47280 2.48928 2.49841 Beta virt. eigenvalues -- 2.50246 2.51391 2.54556 2.55469 2.56498 Beta virt. eigenvalues -- 2.58299 2.60273 2.62872 2.63956 2.64584 Beta virt. eigenvalues -- 2.66767 2.67358 2.68170 2.70557 2.72259 Beta virt. eigenvalues -- 2.74804 2.77182 2.78059 2.78556 2.81110 Beta virt. eigenvalues -- 2.83077 2.83807 2.84143 2.87426 2.88181 Beta virt. eigenvalues -- 2.91000 2.94173 2.95339 2.97956 3.00993 Beta virt. eigenvalues -- 3.02399 3.04521 3.06133 3.06941 3.08001 Beta virt. eigenvalues -- 3.09467 3.12213 3.14121 3.15750 3.16274 Beta virt. eigenvalues -- 3.17672 3.21044 3.21288 3.22317 3.24379 Beta virt. eigenvalues -- 3.25164 3.26926 3.28494 3.29791 3.31947 Beta virt. eigenvalues -- 3.32943 3.33934 3.36404 3.37535 3.39905 Beta virt. eigenvalues -- 3.40341 3.42166 3.43332 3.44641 3.45250 Beta virt. eigenvalues -- 3.46204 3.47219 3.47634 3.48253 3.51410 Beta virt. eigenvalues -- 3.52200 3.53410 3.54577 3.56252 3.57495 Beta virt. eigenvalues -- 3.58944 3.60159 3.62814 3.63193 3.65442 Beta virt. eigenvalues -- 3.66159 3.66990 3.68666 3.70301 3.72465 Beta virt. eigenvalues -- 3.72838 3.74690 3.75275 3.76442 3.76715 Beta virt. eigenvalues -- 3.77572 3.80009 3.81854 3.83255 3.85016 Beta virt. eigenvalues -- 3.85267 3.86800 3.87726 3.89869 3.90150 Beta virt. eigenvalues -- 3.92714 3.92896 3.95979 3.96581 3.96739 Beta virt. eigenvalues -- 3.98407 4.00693 4.02040 4.03328 4.04333 Beta virt. eigenvalues -- 4.05259 4.06642 4.06730 4.08793 4.10210 Beta virt. eigenvalues -- 4.12194 4.13127 4.14228 4.16254 4.17251 Beta virt. eigenvalues -- 4.17676 4.18423 4.20049 4.21008 4.22407 Beta virt. eigenvalues -- 4.23872 4.26007 4.27138 4.27581 4.29712 Beta virt. eigenvalues -- 4.32028 4.33492 4.34932 4.37181 4.39016 Beta virt. eigenvalues -- 4.39406 4.41348 4.42491 4.43531 4.45062 Beta virt. eigenvalues -- 4.45655 4.48169 4.49397 4.51077 4.52188 Beta virt. eigenvalues -- 4.53166 4.54976 4.56155 4.57339 4.59743 Beta virt. eigenvalues -- 4.62066 4.62609 4.63894 4.65993 4.66846 Beta virt. eigenvalues -- 4.68937 4.70085 4.71769 4.72311 4.72396 Beta virt. eigenvalues -- 4.75914 4.76803 4.77833 4.80970 4.83233 Beta virt. eigenvalues -- 4.84847 4.87118 4.87983 4.91579 4.93179 Beta virt. eigenvalues -- 4.94101 4.95461 4.97081 4.97434 4.99274 Beta virt. eigenvalues -- 5.00182 5.01034 5.03653 5.05374 5.05863 Beta virt. eigenvalues -- 5.06411 5.08580 5.12079 5.12900 5.14576 Beta virt. eigenvalues -- 5.15244 5.16620 5.19250 5.19680 5.20942 Beta virt. eigenvalues -- 5.21620 5.23632 5.24845 5.26678 5.28040 Beta virt. eigenvalues -- 5.28836 5.31395 5.33972 5.36177 5.36668 Beta virt. eigenvalues -- 5.42029 5.42785 5.46685 5.49547 5.51289 Beta virt. eigenvalues -- 5.52645 5.58630 5.59649 5.60133 5.64109 Beta virt. eigenvalues -- 5.66626 5.70164 5.73022 5.78793 5.82440 Beta virt. eigenvalues -- 5.86831 5.87924 5.90944 5.95631 5.97224 Beta virt. eigenvalues -- 5.99796 5.99914 6.02375 6.03593 6.10608 Beta virt. eigenvalues -- 6.15273 6.17576 6.27669 6.29532 6.33978 Beta virt. eigenvalues -- 6.34468 6.37664 6.41353 6.42361 6.46209 Beta virt. eigenvalues -- 6.48686 6.51087 6.53286 6.54621 6.57320 Beta virt. eigenvalues -- 6.57898 6.60693 6.64425 6.67225 6.69017 Beta virt. eigenvalues -- 6.72433 6.75895 6.78601 6.80118 6.83197 Beta virt. eigenvalues -- 6.87589 6.90471 6.92710 6.93794 6.96049 Beta virt. eigenvalues -- 6.97380 6.99495 7.03012 7.03808 7.06737 Beta virt. eigenvalues -- 7.08270 7.11970 7.12887 7.14666 7.19500 Beta virt. eigenvalues -- 7.21535 7.30496 7.31924 7.35569 7.40557 Beta virt. eigenvalues -- 7.44110 7.50510 7.60263 7.69456 7.73728 Beta virt. eigenvalues -- 7.76959 7.81179 7.89343 8.20488 8.22299 Beta virt. eigenvalues -- 8.34915 8.36558 14.83919 15.10927 15.53849 Beta virt. eigenvalues -- 15.66222 16.57201 17.06014 17.56765 18.45332 Beta virt. eigenvalues -- 19.38883 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.387800 0.330576 -0.013277 -0.039826 0.055466 0.012030 2 C 0.330576 6.202873 0.401104 0.477105 -0.236658 -0.205140 3 H -0.013277 0.401104 0.456207 -0.025609 -0.021476 -0.000888 4 H -0.039826 0.477105 -0.025609 0.455461 -0.103218 -0.032321 5 C 0.055466 -0.236658 -0.021476 -0.103218 5.835718 0.427887 6 H 0.012030 -0.205140 -0.000888 -0.032321 0.427887 0.699268 7 C -0.003689 0.055697 -0.010623 0.007435 -0.284002 -0.097074 8 H 0.016080 -0.048791 -0.034527 -0.005449 -0.095799 0.013352 9 C -0.035297 0.023739 -0.015387 0.026386 0.064418 -0.070763 10 H -0.000281 0.000083 0.000080 0.001365 -0.014455 -0.009754 11 C -0.002298 -0.011022 0.002029 -0.002050 -0.038538 0.013097 12 H -0.000708 -0.000461 0.001623 -0.000265 0.002868 0.001398 13 H 0.000822 0.002190 0.000534 -0.000284 0.000680 -0.000908 14 H -0.000533 -0.001179 -0.000006 0.000047 -0.003296 0.000368 15 O -0.009978 0.086384 0.031192 0.006659 -0.067431 -0.067857 16 O -0.000337 -0.010485 -0.000848 -0.023698 -0.049173 -0.025371 17 H -0.000972 0.017975 0.001384 0.009607 -0.017933 0.003711 18 O 0.002475 -0.004499 0.003540 -0.003959 0.082737 0.069922 19 O -0.000439 -0.000867 0.000001 0.000630 0.000153 -0.008420 20 H -0.000141 0.000484 -0.000781 0.000450 0.013019 -0.010516 7 8 9 10 11 12 1 H -0.003689 0.016080 -0.035297 -0.000281 -0.002298 -0.000708 2 C 0.055697 -0.048791 0.023739 0.000083 -0.011022 -0.000461 3 H -0.010623 -0.034527 -0.015387 0.000080 0.002029 0.001623 4 H 0.007435 -0.005449 0.026386 0.001365 -0.002050 -0.000265 5 C -0.284002 -0.095799 0.064418 -0.014455 -0.038538 0.002868 6 H -0.097074 0.013352 -0.070763 -0.009754 0.013097 0.001398 7 C 5.726950 0.385233 -0.370256 -0.028335 0.077636 -0.004044 8 H 0.385233 0.714366 -0.230558 0.027694 -0.014700 -0.011792 9 C -0.370256 -0.230558 7.206236 0.165896 -0.116689 0.020901 10 H -0.028335 0.027694 0.165896 0.539223 -0.058907 -0.003348 11 C 0.077636 -0.014700 -0.116689 -0.058907 5.972541 0.375697 12 H -0.004044 -0.011792 0.020901 -0.003348 0.375697 0.361800 13 H -0.014164 -0.001159 -0.014602 -0.012110 0.396328 -0.007769 14 H 0.004934 -0.009104 -0.014505 -0.004905 0.378181 0.011570 15 O -0.051121 -0.021724 0.029699 0.001556 -0.003386 0.000303 16 O -0.038507 -0.003982 0.003257 0.001776 -0.000240 0.000149 17 H 0.004781 -0.000874 0.000362 -0.000068 0.000324 0.000040 18 O -0.156728 -0.090008 0.009580 -0.018354 0.011131 -0.009430 19 O -0.069869 0.041817 -0.027161 0.001156 0.008668 0.000361 20 H -0.023868 0.006085 0.009153 0.001009 -0.003758 -0.000641 13 14 15 16 17 18 1 H 0.000822 -0.000533 -0.009978 -0.000337 -0.000972 0.002475 2 C 0.002190 -0.001179 0.086384 -0.010485 0.017975 -0.004499 3 H 0.000534 -0.000006 0.031192 -0.000848 0.001384 0.003540 4 H -0.000284 0.000047 0.006659 -0.023698 0.009607 -0.003959 5 C 0.000680 -0.003296 -0.067431 -0.049173 -0.017933 0.082737 6 H -0.000908 0.000368 -0.067857 -0.025371 0.003711 0.069922 7 C -0.014164 0.004934 -0.051121 -0.038507 0.004781 -0.156728 8 H -0.001159 -0.009104 -0.021724 -0.003982 -0.000874 -0.090008 9 C -0.014602 -0.014505 0.029699 0.003257 0.000362 0.009580 10 H -0.012110 -0.004905 0.001556 0.001776 -0.000068 -0.018354 11 C 0.396328 0.378181 -0.003386 -0.000240 0.000324 0.011131 12 H -0.007769 0.011570 0.000303 0.000149 0.000040 -0.009430 13 H 0.394556 -0.010000 -0.000391 0.000008 0.000016 0.003303 14 H -0.010000 0.338640 0.000272 -0.000124 0.000041 0.011811 15 O -0.000391 0.000272 8.682403 -0.192243 0.036157 0.000385 16 O 0.000008 -0.000124 -0.192243 8.527767 0.169064 -0.001599 17 H 0.000016 0.000041 0.036157 0.169064 0.590605 -0.000199 18 O 0.003303 0.011811 0.000385 -0.001599 -0.000199 8.768898 19 O -0.000516 -0.000859 -0.014799 0.004451 0.000016 -0.214199 20 H 0.000040 -0.000381 0.014123 -0.001267 0.000330 0.026554 19 20 1 H -0.000439 -0.000141 2 C -0.000867 0.000484 3 H 0.000001 -0.000781 4 H 0.000630 0.000450 5 C 0.000153 0.013019 6 H -0.008420 -0.010516 7 C -0.069869 -0.023868 8 H 0.041817 0.006085 9 C -0.027161 0.009153 10 H 0.001156 0.001009 11 C 0.008668 -0.003758 12 H 0.000361 -0.000641 13 H -0.000516 0.000040 14 H -0.000859 -0.000381 15 O -0.014799 0.014123 16 O 0.004451 -0.001267 17 H 0.000016 0.000330 18 O -0.214199 0.026554 19 O 8.510580 0.177673 20 H 0.177673 0.537099 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.007778 0.009519 0.001585 -0.008854 0.001207 -0.003634 2 C 0.009519 0.031797 0.004963 -0.015106 -0.003848 -0.002313 3 H 0.001585 0.004963 -0.002698 -0.001856 0.000259 -0.002039 4 H -0.008854 -0.015106 -0.001856 0.017526 -0.000723 0.004613 5 C 0.001207 -0.003848 0.000259 -0.000723 0.009192 -0.001077 6 H -0.003634 -0.002313 -0.002039 0.004613 -0.001077 -0.004227 7 C 0.005282 0.007909 -0.000166 -0.003914 0.009448 -0.006076 8 H 0.000823 0.001754 -0.000183 -0.001036 0.001532 0.001752 9 C -0.019024 -0.012605 -0.002690 0.012872 -0.030227 0.004910 10 H -0.002026 -0.005252 -0.000661 0.000825 0.006813 0.002541 11 C 0.001745 0.001386 -0.000092 -0.000810 -0.000987 -0.002020 12 H -0.000072 -0.000303 -0.000080 0.000021 0.000226 -0.000012 13 H 0.000720 0.000579 0.000019 -0.000110 0.000391 -0.000186 14 H -0.000359 -0.000234 0.000003 0.000037 -0.000444 0.000073 15 O -0.001188 -0.002497 -0.001050 0.003085 -0.000519 0.002310 16 O 0.000454 0.000813 0.000430 -0.001701 -0.000110 -0.000596 17 H 0.000179 0.000466 0.000154 -0.000448 0.000008 -0.000296 18 O -0.000554 -0.001418 -0.000277 0.000247 0.004041 -0.000552 19 O 0.000341 0.000910 0.000196 -0.000186 -0.000689 -0.000186 20 H 0.000070 0.000009 0.000045 -0.000104 0.000579 0.000139 7 8 9 10 11 12 1 H 0.005282 0.000823 -0.019024 -0.002026 0.001745 -0.000072 2 C 0.007909 0.001754 -0.012605 -0.005252 0.001386 -0.000303 3 H -0.000166 -0.000183 -0.002690 -0.000661 -0.000092 -0.000080 4 H -0.003914 -0.001036 0.012872 0.000825 -0.000810 0.000021 5 C 0.009448 0.001532 -0.030227 0.006813 -0.000987 0.000226 6 H -0.006076 0.001752 0.004910 0.002541 -0.002020 -0.000012 7 C -0.051015 0.017052 -0.023874 0.006689 0.023786 0.003297 8 H 0.017052 0.027110 -0.030218 0.000666 0.003320 0.001484 9 C -0.023874 -0.030218 1.320259 -0.048561 -0.092162 -0.011694 10 H 0.006689 0.000666 -0.048561 -0.080025 0.007460 0.001150 11 C 0.023786 0.003320 -0.092162 0.007460 -0.028158 0.002169 12 H 0.003297 0.001484 -0.011694 0.001150 0.002169 0.000416 13 H 0.003080 -0.000361 -0.004373 -0.001791 0.007540 0.003617 14 H -0.000619 0.000098 -0.004056 0.001422 0.015964 0.000971 15 O -0.001213 -0.000850 0.001660 -0.000274 -0.000143 -0.000091 16 O 0.000988 0.000386 -0.000951 -0.000062 0.000016 -0.000005 17 H 0.000115 0.000091 -0.000293 -0.000040 0.000014 -0.000001 18 O -0.019621 -0.011413 0.002106 -0.000038 0.002666 0.001045 19 O 0.005636 0.001912 -0.001149 -0.000451 0.000314 -0.000118 20 H -0.001023 -0.000484 0.000188 -0.000038 0.000083 0.000011 13 14 15 16 17 18 1 H 0.000720 -0.000359 -0.001188 0.000454 0.000179 -0.000554 2 C 0.000579 -0.000234 -0.002497 0.000813 0.000466 -0.001418 3 H 0.000019 0.000003 -0.001050 0.000430 0.000154 -0.000277 4 H -0.000110 0.000037 0.003085 -0.001701 -0.000448 0.000247 5 C 0.000391 -0.000444 -0.000519 -0.000110 0.000008 0.004041 6 H -0.000186 0.000073 0.002310 -0.000596 -0.000296 -0.000552 7 C 0.003080 -0.000619 -0.001213 0.000988 0.000115 -0.019621 8 H -0.000361 0.000098 -0.000850 0.000386 0.000091 -0.011413 9 C -0.004373 -0.004056 0.001660 -0.000951 -0.000293 0.002106 10 H -0.001791 0.001422 -0.000274 -0.000062 -0.000040 -0.000038 11 C 0.007540 0.015964 -0.000143 0.000016 0.000014 0.002666 12 H 0.003617 0.000971 -0.000091 -0.000005 -0.000001 0.001045 13 H 0.011667 -0.006769 -0.000005 0.000005 0.000005 -0.000315 14 H -0.006769 0.039547 0.000041 -0.000003 -0.000005 -0.000193 15 O -0.000005 0.000041 -0.000324 -0.000716 -0.000320 0.000642 16 O 0.000005 -0.000003 -0.000716 0.001253 0.000358 -0.000051 17 H 0.000005 -0.000005 -0.000320 0.000358 -0.000131 -0.000053 18 O -0.000315 -0.000193 0.000642 -0.000051 -0.000053 0.069257 19 O 0.000163 -0.000305 -0.000248 0.000121 0.000047 -0.006182 20 H 0.000026 -0.000045 0.000125 -0.000033 -0.000004 0.000397 19 20 1 H 0.000341 0.000070 2 C 0.000910 0.000009 3 H 0.000196 0.000045 4 H -0.000186 -0.000104 5 C -0.000689 0.000579 6 H -0.000186 0.000139 7 C 0.005636 -0.001023 8 H 0.001912 -0.000484 9 C -0.001149 0.000188 10 H -0.000451 -0.000038 11 C 0.000314 0.000083 12 H -0.000118 0.000011 13 H 0.000163 0.000026 14 H -0.000305 -0.000045 15 O -0.000248 0.000125 16 O 0.000121 -0.000033 17 H 0.000047 -0.000004 18 O -0.006182 0.000397 19 O 0.020905 0.000485 20 H 0.000485 -0.000310 Mulliken charges and spin densities: 1 2 1 H 0.302528 -0.006010 2 C -1.079108 0.016529 3 H 0.225727 -0.004137 4 H 0.251534 0.004378 5 C 0.449034 -0.004927 6 H 0.287978 -0.006873 7 C 0.889614 -0.024238 8 H 0.363839 0.013433 9 C -0.664409 1.060117 10 H 0.410679 -0.111653 11 C -0.984043 -0.057909 12 H 0.261747 0.002029 13 H 0.263425 0.013902 14 H 0.299029 0.045125 15 O -0.460203 -0.001577 16 O -0.358595 0.000598 17 H 0.185634 -0.000154 18 O -0.491363 0.039734 19 O -0.408379 0.021516 20 H 0.255332 0.000118 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.299318 0.010760 5 C 0.737012 -0.011801 7 C 1.253452 -0.010806 9 C -0.253730 0.948465 11 C -0.159843 0.003147 15 O -0.460203 -0.001577 16 O -0.172961 0.000444 18 O -0.491363 0.039734 19 O -0.153047 0.021634 Electronic spatial extent (au): = 1452.9742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8710 Y= -3.5754 Z= 0.9827 Tot= 3.8089 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.8100 YY= -58.5835 ZZ= -55.1121 XY= 1.2640 XZ= 3.3927 YZ= 0.6079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0252 YY= -4.7483 ZZ= -1.2769 XY= 1.2640 XZ= 3.3927 YZ= 0.6079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.0687 YYY= 4.1113 ZZZ= 0.5565 XYY= 14.3996 XXY= -5.0624 XXZ= 12.9324 XZZ= 4.6445 YZZ= 1.9474 YYZ= -2.6302 XYZ= -1.7821 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1007.2801 YYYY= -586.3309 ZZZZ= -120.2256 XXXY= -27.9299 XXXZ= 48.9759 YYYX= 19.1037 YYYZ= 3.8362 ZZZX= -2.4543 ZZZY= 1.5858 XXYY= -277.3809 XXZZ= -213.1888 YYZZ= -116.5941 XXYZ= 1.5513 YYXZ= 6.0123 ZZXY= 0.3343 N-N= 5.015678282018D+02 E-N=-2.170421948144D+03 KE= 4.949955565997D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00111 4.95179 1.76692 1.65174 2 C(13) 0.00702 7.89619 2.81756 2.63389 3 H(1) -0.00005 -0.20667 -0.07374 -0.06894 4 H(1) 0.00095 4.25412 1.51797 1.41902 5 C(13) -0.00005 -0.05470 -0.01952 -0.01825 6 H(1) -0.00006 -0.25538 -0.09112 -0.08518 7 C(13) -0.01791 -20.13283 -7.18389 -6.71559 8 H(1) 0.00853 38.11506 13.60040 12.71382 9 C(13) 0.03916 44.02010 15.70747 14.68352 10 H(1) -0.01281 -57.27460 -20.43700 -19.10475 11 C(13) -0.02599 -29.21350 -10.42410 -9.74457 12 H(1) 0.00988 44.14421 15.75175 14.72492 13 H(1) 0.00490 21.90415 7.81595 7.30644 14 H(1) 0.02988 133.56015 47.65758 44.55087 15 O(17) -0.00050 0.30114 0.10745 0.10045 16 O(17) 0.00007 -0.04306 -0.01536 -0.01436 17 H(1) -0.00003 -0.11469 -0.04092 -0.03826 18 O(17) 0.10979 -66.55459 -23.74833 -22.20022 19 O(17) 0.00014 -0.08662 -0.03091 -0.02889 20 H(1) -0.00016 -0.71171 -0.25395 -0.23740 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.006757 0.001887 -0.008645 2 Atom 0.012696 -0.006548 -0.006148 3 Atom 0.003488 -0.003315 -0.000173 4 Atom 0.003752 -0.001482 -0.002270 5 Atom 0.013101 -0.008216 -0.004885 6 Atom 0.008824 -0.005518 -0.003306 7 Atom 0.007933 -0.002254 -0.005679 8 Atom -0.002734 -0.000501 0.003234 9 Atom -0.511781 0.358374 0.153407 10 Atom -0.068765 0.021262 0.047502 11 Atom 0.005896 0.001175 -0.007071 12 Atom 0.003135 -0.006241 0.003107 13 Atom 0.015529 -0.008073 -0.007456 14 Atom 0.008962 -0.000181 -0.008781 15 Atom 0.003744 0.000343 -0.004087 16 Atom 0.003674 -0.002099 -0.001575 17 Atom 0.001916 -0.000959 -0.000957 18 Atom -0.095154 0.044844 0.050311 19 Atom -0.023600 0.071423 -0.047823 20 Atom 0.003567 0.000947 -0.004514 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008909 0.001656 -0.000153 2 Atom -0.001894 0.007402 0.000019 3 Atom -0.002559 0.005029 -0.001474 4 Atom -0.002381 0.000279 0.000032 5 Atom 0.003452 -0.001158 -0.001508 6 Atom 0.000605 -0.005203 -0.000921 7 Atom 0.005759 0.008664 0.007295 8 Atom 0.007692 0.011099 0.008195 9 Atom -0.193461 0.170113 -0.798739 10 Atom -0.021277 -0.008421 0.032603 11 Atom -0.011118 -0.002619 -0.011471 12 Atom -0.003804 -0.012186 0.005456 13 Atom 0.005933 -0.001283 -0.000672 14 Atom -0.011051 -0.000581 -0.002293 15 Atom 0.000123 0.001076 -0.002683 16 Atom 0.003381 -0.002413 -0.001580 17 Atom 0.000271 0.000458 -0.000044 18 Atom 0.012201 -0.026289 -0.126962 19 Atom 0.045071 0.009207 0.036063 20 Atom 0.002821 -0.000134 0.001767 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0089 -4.763 -1.700 -1.589 -0.1788 -0.1335 0.9748 1 H(1) Bbb -0.0047 -2.518 -0.899 -0.840 0.5795 0.7864 0.2140 Bcc 0.0136 7.282 2.598 2.429 0.7951 -0.6032 0.0632 Baa -0.0089 -1.193 -0.426 -0.398 -0.3333 -0.2768 0.9013 2 C(13) Bbb -0.0065 -0.874 -0.312 -0.291 -0.0165 0.9575 0.2879 Bcc 0.0154 2.067 0.737 0.689 0.9427 -0.0811 0.3237 Baa -0.0042 -2.249 -0.803 -0.750 0.4363 0.8712 -0.2251 3 H(1) Bbb -0.0036 -1.906 -0.680 -0.636 -0.4212 0.4188 0.8045 Bcc 0.0078 4.156 1.483 1.386 0.7951 -0.2562 0.5497 Baa -0.0025 -1.326 -0.473 -0.442 0.3224 0.7821 -0.5333 4 H(1) Bbb -0.0022 -1.172 -0.418 -0.391 0.1641 0.5087 0.8452 Bcc 0.0047 2.498 0.891 0.833 0.9323 -0.3600 0.0357 Baa -0.0092 -1.230 -0.439 -0.410 -0.1311 0.9457 0.2975 5 C(13) Bbb -0.0046 -0.615 -0.219 -0.205 0.1176 -0.2832 0.9518 Bcc 0.0137 1.845 0.658 0.615 0.9844 0.1598 -0.0741 Baa -0.0061 -3.240 -1.156 -1.081 0.1739 0.7887 0.5896 6 H(1) Bbb -0.0047 -2.521 -0.900 -0.841 0.3071 -0.6123 0.7285 Bcc 0.0108 5.762 2.056 1.922 0.9357 0.0543 -0.3487 Baa -0.0122 -1.637 -0.584 -0.546 -0.2229 -0.4893 0.8432 7 C(13) Bbb -0.0039 -0.523 -0.187 -0.174 -0.5814 0.7610 0.2879 Bcc 0.0161 2.160 0.771 0.721 0.7825 0.4261 0.4541 Baa -0.0115 -6.118 -2.183 -2.041 0.8320 -0.1957 -0.5191 8 H(1) Bbb -0.0069 -3.689 -1.316 -1.231 -0.1337 0.8374 -0.5300 Bcc 0.0184 9.808 3.500 3.272 0.5384 0.5103 0.6706 Baa -0.5529 -74.194 -26.474 -24.748 0.9872 0.1340 -0.0863 9 C(13) Bbb -0.5494 -73.723 -26.306 -24.592 -0.0234 0.6576 0.7530 Bcc 1.1023 147.917 52.781 49.340 -0.1576 0.7414 -0.6523 Baa -0.0736 -39.243 -14.003 -13.090 0.9764 0.2157 0.0098 10 H(1) Bbb 0.0014 0.774 0.276 0.258 -0.1686 0.7897 -0.5899 Bcc 0.0721 38.469 13.727 12.832 -0.1350 0.5743 0.8074 Baa -0.0184 -2.471 -0.882 -0.824 0.3568 0.6145 0.7036 11 C(13) Bbb 0.0021 0.280 0.100 0.093 -0.6496 -0.3781 0.6596 Bcc 0.0163 2.192 0.782 0.731 -0.6713 0.6924 -0.2643 Baa -0.0098 -5.232 -1.867 -1.745 0.4944 -0.5287 0.6900 12 H(1) Bbb -0.0073 -3.915 -1.397 -1.306 0.5506 0.8047 0.2221 Bcc 0.0171 9.147 3.264 3.051 -0.6726 0.2702 0.6889 Baa -0.0095 -5.092 -1.817 -1.699 -0.2183 0.9601 0.1747 13 H(1) Bbb -0.0075 -3.987 -1.423 -1.330 0.0954 -0.1572 0.9830 Bcc 0.0170 9.080 3.240 3.029 0.9712 0.2312 -0.0572 Baa -0.0105 -5.602 -1.999 -1.869 0.3169 0.5161 0.7957 14 H(1) Bbb -0.0059 -3.135 -1.119 -1.046 0.4603 0.6498 -0.6048 Bcc 0.0164 8.737 3.118 2.914 0.8293 -0.5580 0.0317 Baa -0.0055 0.396 0.141 0.132 -0.1109 0.4187 0.9013 15 O(17) Bbb 0.0016 -0.113 -0.040 -0.038 0.1468 0.9039 -0.4018 Bcc 0.0039 -0.283 -0.101 -0.094 0.9829 -0.0877 0.1617 Baa -0.0038 0.275 0.098 0.092 -0.3091 0.9007 0.3053 16 O(17) Bbb -0.0025 0.179 0.064 0.060 0.4325 -0.1528 0.8886 Bcc 0.0063 -0.454 -0.162 -0.151 0.8470 0.4067 -0.3423 Baa -0.0011 -0.583 -0.208 -0.195 -0.1727 0.6058 0.7767 17 H(1) Bbb -0.0009 -0.489 -0.175 -0.163 0.0232 0.7908 -0.6116 Bcc 0.0020 1.072 0.383 0.358 0.9847 0.0876 0.1507 Baa -0.1020 7.380 2.633 2.462 0.9155 0.2169 0.3388 18 O(17) Bbb -0.0753 5.450 1.945 1.818 -0.3897 0.6873 0.6130 Bcc 0.1773 -12.830 -4.578 -4.280 -0.0999 -0.6933 0.7137 Baa -0.0584 4.227 1.508 1.410 0.1615 -0.3158 0.9350 19 O(17) Bbb -0.0403 2.916 1.040 0.973 0.9222 -0.2891 -0.2570 Bcc 0.0987 -7.142 -2.549 -2.382 0.3514 0.9037 0.2445 Baa -0.0051 -2.747 -0.980 -0.916 0.1203 -0.3274 0.9372 20 H(1) Bbb -0.0003 -0.156 -0.056 -0.052 -0.5478 0.7654 0.3378 Bcc 0.0054 2.903 1.036 0.968 0.8279 0.5540 0.0872 --------------------------------------------------------------------------------- 1\1\GINC-NODE345\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\26-Nov-2017\ 0\\#opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.1789960 732,-2.6790384051,-0.019009104\C,-0.9092235261,-1.9661762867,-0.399080 0691\H,-0.8026852837,-1.9080208022,-1.4831515853\H,-1.9013853795,-2.34 58499155,-0.1595126551\C,-0.7016979511,-0.6005962586,0.2275020377\H,-0 .7773960227,-0.6516250449,1.3168126505\C,0.651370949,0.0176895771,-0.1 322622536\H,0.7215293183,0.1524925105,-1.2176573515\C,1.7842674852,-0. 8041484479,0.3642080823\H,1.6254252797,-1.4375501941,1.2279196692\C,3. 1649266216,-0.5352897063,-0.0996888446\H,3.1934230743,-0.3487217949,-1 .1755327859\H,3.8353658801,-1.3621806973,0.1306093795\H,3.5709979084,0 .362873392,0.3810533138\O,-1.6824260322,0.3332988983,-0.2300667523\O,- 2.9204151647,0.0295807747,0.4021131925\H,-3.4370225746,-0.3076005019,- 0.3367207888\O,0.7984828738,1.3145594623,0.4624484104\O,0.2182871816,2 .2994877368,-0.3868129266\H,-0.725854564,2.1539387035,-0.2355416192\\V ersion=EM64L-G09RevD.01\State=2-A\HF=-497.8363156\S2=0.754858\S2-1=0.\ S2A=0.750018\RMSD=4.975e-09\RMSF=9.600e-06\Dipole=-0.3325013,-1.408918 1,-0.3873593\Quadrupole=4.4996713,-3.5432879,-0.9563834,-0.8815344,2.5 181699,-0.4338768\PG=C01 [X(C5H11O4)]\\@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 3 days 0 hours 6 minutes 17.1 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 07:31:11 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p182.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.1789960732,-2.6790384051,-0.019009104 C,0,-0.9092235261,-1.9661762867,-0.3990800691 H,0,-0.8026852837,-1.9080208022,-1.4831515853 H,0,-1.9013853795,-2.3458499155,-0.1595126551 C,0,-0.7016979511,-0.6005962586,0.2275020377 H,0,-0.7773960227,-0.6516250449,1.3168126505 C,0,0.651370949,0.0176895771,-0.1322622536 H,0,0.7215293183,0.1524925105,-1.2176573515 C,0,1.7842674852,-0.8041484479,0.3642080823 H,0,1.6254252797,-1.4375501941,1.2279196692 C,0,3.1649266216,-0.5352897063,-0.0996888446 H,0,3.1934230743,-0.3487217949,-1.1755327859 H,0,3.8353658801,-1.3621806973,0.1306093795 H,0,3.5709979084,0.362873392,0.3810533138 O,0,-1.6824260322,0.3332988983,-0.2300667523 O,0,-2.9204151647,0.0295807747,0.4021131925 H,0,-3.4370225746,-0.3076005019,-0.3367207888 O,0,0.7984828738,1.3145594623,0.4624484104 O,0,0.2182871816,2.2994877368,-0.3868129266 H,0,-0.725854564,2.1539387035,-0.2355416192 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0908 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.089 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5167 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0931 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5305 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.4295 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.096 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.485 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4343 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0828 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4811 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0923 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0892 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0967 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.4229 calculate D2E/DX2 analytically ! ! R17 R(16,17) 0.9625 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4241 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9672 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.4368 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 107.8139 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.6984 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.0376 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.4375 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.3452 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.1104 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.8031 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 111.2294 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.3195 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 107.5759 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 105.5079 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.8201 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 111.856 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 111.0066 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.5067 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 107.0288 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 106.4705 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 118.587 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 120.3952 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.523 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.3351 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.7011 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 110.8871 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.7768 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 106.3927 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 107.5272 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 108.3769 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 101.5788 calculate D2E/DX2 analytically ! ! A30 A(7,18,19) 109.6518 calculate D2E/DX2 analytically ! ! A31 A(18,19,20) 101.5579 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -58.2494 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 63.6083 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,15) -178.0665 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -178.3545 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -56.4969 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,15) 61.8283 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 61.0189 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -177.1235 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,15) -58.7982 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 60.9553 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -62.1228 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 179.1101 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -175.6254 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 61.2965 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -57.4706 calculate D2E/DX2 analytically ! ! D16 D(15,5,7,8) -60.6659 calculate D2E/DX2 analytically ! ! D17 D(15,5,7,9) 176.256 calculate D2E/DX2 analytically ! ! D18 D(15,5,7,18) 57.4889 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 74.1338 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,16) -47.7605 calculate D2E/DX2 analytically ! ! D21 D(7,5,15,16) -163.2316 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -26.138 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 167.8724 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -148.8261 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) 45.1843 calculate D2E/DX2 analytically ! ! D26 D(18,7,9,10) 95.2851 calculate D2E/DX2 analytically ! ! D27 D(18,7,9,11) -70.7045 calculate D2E/DX2 analytically ! ! D28 D(5,7,18,19) -86.0109 calculate D2E/DX2 analytically ! ! D29 D(8,7,18,19) 33.8221 calculate D2E/DX2 analytically ! ! D30 D(9,7,18,19) 152.026 calculate D2E/DX2 analytically ! ! D31 D(7,9,11,12) -42.9595 calculate D2E/DX2 analytically ! ! D32 D(7,9,11,13) -164.7872 calculate D2E/DX2 analytically ! ! D33 D(7,9,11,14) 75.2922 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) 151.1813 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 29.3535 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,14) -90.567 calculate D2E/DX2 analytically ! ! D37 D(5,15,16,17) -110.2513 calculate D2E/DX2 analytically ! ! D38 D(7,18,19,20) 75.0052 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 -0.178996 -2.679038 -0.019009 2 6 0 -0.909224 -1.966176 -0.399080 3 1 0 -0.802685 -1.908021 -1.483152 4 1 0 -1.901385 -2.345850 -0.159513 5 6 0 -0.701698 -0.600596 0.227502 6 1 0 -0.777396 -0.651625 1.316813 7 6 0 0.651371 0.017690 -0.132262 8 1 0 0.721529 0.152493 -1.217657 9 6 0 1.784267 -0.804148 0.364208 10 1 0 1.625425 -1.437550 1.227920 11 6 0 3.164927 -0.535290 -0.099689 12 1 0 3.193423 -0.348722 -1.175533 13 1 0 3.835366 -1.362181 0.130609 14 1 0 3.570998 0.362873 0.381053 15 8 0 -1.682426 0.333299 -0.230067 16 8 0 -2.920415 0.029581 0.402113 17 1 0 -3.437023 -0.307601 -0.336721 18 8 0 0.798483 1.314559 0.462448 19 8 0 0.218287 2.299488 -0.386813 20 1 0 -0.725855 2.153939 -0.235542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088971 0.000000 3 H 1.768380 1.090845 0.000000 4 H 1.759938 1.089004 1.775065 0.000000 5 C 2.157292 1.516734 2.155433 2.152891 0.000000 6 H 2.500581 2.165574 3.069034 2.512625 1.093129 7 C 2.823947 2.538183 2.765419 3.479027 1.530524 8 H 3.203946 2.796101 2.576710 3.773734 2.163609 9 C 2.741618 3.031140 3.365055 4.029288 2.498028 10 H 2.520329 3.057943 3.669737 3.897226 2.667739 11 C 3.972907 4.328484 4.420442 5.380448 3.880993 12 H 4.259241 4.477806 4.300573 5.565779 4.147760 13 H 4.227482 4.812121 4.941021 5.827700 4.601559 14 H 4.845176 5.109351 5.268902 6.129957 4.382668 15 O 3.373281 2.431870 2.714347 2.689007 1.429460 16 O 3.876769 2.944461 3.434138 2.645093 2.313075 17 H 4.042202 3.023992 3.288675 2.558133 2.808237 18 O 4.139576 3.797594 4.090736 4.590721 2.444088 19 O 5.007877 4.412179 4.466259 5.111149 3.103908 20 H 4.868635 4.127435 4.249935 4.651425 2.793288 6 7 8 9 10 6 H 0.000000 7 C 2.142236 0.000000 8 H 3.052363 1.095982 0.000000 9 C 2.737305 1.485044 2.132340 0.000000 10 H 2.529650 2.217341 3.053868 1.082786 0.000000 11 C 4.190694 2.573870 2.773642 1.481116 2.224114 12 H 4.697972 2.772129 2.522548 2.136337 3.069324 13 H 4.815552 3.480081 3.715917 2.138451 2.468523 14 H 4.562169 2.984437 3.274081 2.134158 2.782797 15 O 2.044992 2.357071 2.605192 3.696608 4.025359 16 O 2.427601 3.611558 3.987797 4.778136 4.847587 17 H 3.150578 4.106407 4.275662 5.291477 5.417865 18 O 2.660679 1.434292 2.044279 2.338877 2.973867 19 O 3.550041 2.336442 2.356511 3.556527 4.307302 20 H 3.206813 2.543812 2.658055 3.925645 4.535309 11 12 13 14 15 11 C 0.000000 12 H 1.092273 0.000000 13 H 1.089162 1.773470 0.000000 14 H 1.096679 1.752681 1.763072 0.000000 15 O 4.926284 5.013279 5.783664 5.288932 0.000000 16 O 6.132069 6.325433 6.902992 6.499998 1.422854 17 H 6.610126 6.683420 7.363299 7.076517 1.871025 18 O 3.055814 3.344432 4.061738 2.932434 2.756331 19 O 4.098913 4.060360 5.172891 3.947248 2.739193 20 H 4.731658 4.744221 5.770779 4.695854 2.056645 16 17 18 19 20 16 O 0.000000 17 H 0.962523 0.000000 18 O 3.935100 4.605386 0.000000 19 O 3.953016 4.490068 1.424063 0.000000 20 H 3.120192 3.663311 1.874927 0.967198 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 0.204377 -2.679132 0.019453 2 6 0 0.928709 -1.961072 0.401018 3 1 0 0.820383 -1.904617 1.485002 4 1 0 1.924016 -2.333022 0.162383 5 6 0 0.711624 -0.596588 -0.224713 6 1 0 0.789063 -0.646145 -1.313969 7 6 0 -0.646536 0.011135 0.133861 8 1 0 -0.719066 0.144509 1.219277 9 6 0 -1.772555 -0.818852 -0.364695 10 1 0 -1.607844 -1.450321 -1.228722 11 6 0 -3.155788 -0.560841 0.097692 12 1 0 -3.187037 -0.375379 1.173651 13 1 0 -3.819657 -1.392596 -0.134118 14 1 0 -3.568053 0.334616 -0.382827 15 8 0 1.684679 0.344332 0.234843 16 8 0 2.925720 0.050521 -0.396034 17 1 0 3.443946 -0.283346 0.343171 18 8 0 -0.802728 1.307342 -0.459978 19 8 0 -0.231069 2.295938 0.390809 20 1 0 0.714336 2.157669 0.240601 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2599099 1.1161314 0.8001210 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 501.5790864053 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 501.5678282018 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p182.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 = 0.7549 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) = -497.836315610 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 0.10345881D+03 **** Warning!!: The largest beta MO coefficient is 0.10247583D+03 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= 6.61D+01 1.09D+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= 8.05D+00 2.43D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.11D-01 7.69D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 7.18D-03 1.24D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 9.21D-05 9.17D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 9.83D-07 9.38D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 9.50D-09 6.55D-06. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 9.59D-11 6.28D-07. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.01D-12 7.11D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.30D-14 9.57D-09. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.30D-15 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 479 with 63 vectors. Isotropic polarizability for W= 0.000000 85.30 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 -- -19.32933 -19.32470 -19.30634 -19.29327 -10.35293 Alpha occ. eigenvalues -- -10.34985 -10.31156 -10.28974 -10.28580 -1.25331 Alpha occ. eigenvalues -- -1.22499 -1.03819 -1.00784 -0.89624 -0.86114 Alpha occ. eigenvalues -- -0.79010 -0.71924 -0.68381 -0.64642 -0.62976 Alpha occ. eigenvalues -- -0.59547 -0.57523 -0.54565 -0.53890 -0.52962 Alpha occ. eigenvalues -- -0.50423 -0.49905 -0.48592 -0.48467 -0.47529 Alpha occ. eigenvalues -- -0.44920 -0.44164 -0.40767 -0.38158 -0.36677 Alpha occ. eigenvalues -- -0.35417 -0.29474 Alpha virt. eigenvalues -- 0.02559 0.03142 0.03692 0.04325 0.05145 Alpha virt. eigenvalues -- 0.05406 0.05864 0.06086 0.06935 0.07356 Alpha virt. eigenvalues -- 0.08347 0.09008 0.10059 0.10646 0.11382 Alpha virt. eigenvalues -- 0.11538 0.12019 0.12162 0.12425 0.12544 Alpha virt. eigenvalues -- 0.13161 0.13880 0.14148 0.14576 0.15102 Alpha virt. eigenvalues -- 0.15390 0.16110 0.16321 0.16806 0.17785 Alpha virt. eigenvalues -- 0.18593 0.18913 0.19894 0.20156 0.20682 Alpha virt. eigenvalues -- 0.21389 0.21659 0.21956 0.22763 0.22847 Alpha virt. eigenvalues -- 0.23170 0.23421 0.24077 0.24666 0.25396 Alpha virt. eigenvalues -- 0.26026 0.26398 0.26761 0.27245 0.28061 Alpha virt. eigenvalues -- 0.28488 0.28671 0.29428 0.30263 0.30523 Alpha virt. eigenvalues -- 0.31623 0.32299 0.32378 0.32832 0.33188 Alpha virt. eigenvalues -- 0.33640 0.34237 0.34536 0.35159 0.35680 Alpha virt. eigenvalues -- 0.36529 0.36811 0.37228 0.37369 0.37810 Alpha virt. eigenvalues -- 0.38252 0.38710 0.39412 0.39658 0.39783 Alpha virt. eigenvalues -- 0.40474 0.40894 0.41691 0.42179 0.42731 Alpha virt. eigenvalues -- 0.43272 0.43827 0.44058 0.44229 0.44836 Alpha virt. eigenvalues -- 0.45159 0.45493 0.45907 0.46426 0.47217 Alpha virt. eigenvalues -- 0.47522 0.48038 0.48173 0.48882 0.48951 Alpha virt. eigenvalues -- 0.49536 0.50551 0.51282 0.51952 0.52142 Alpha virt. eigenvalues -- 0.52965 0.53537 0.53811 0.54599 0.55024 Alpha virt. eigenvalues -- 0.55797 0.56383 0.57154 0.57375 0.57881 Alpha virt. eigenvalues -- 0.58860 0.59741 0.60102 0.60865 0.61000 Alpha virt. eigenvalues -- 0.61538 0.62698 0.63496 0.63617 0.64960 Alpha virt. eigenvalues -- 0.65508 0.66496 0.66887 0.67547 0.68330 Alpha virt. eigenvalues -- 0.69271 0.70855 0.71684 0.72247 0.73555 Alpha virt. eigenvalues -- 0.73978 0.74773 0.75511 0.76159 0.76595 Alpha virt. eigenvalues -- 0.76804 0.77190 0.78288 0.78599 0.79377 Alpha virt. eigenvalues -- 0.79885 0.80532 0.81918 0.82511 0.82772 Alpha virt. eigenvalues -- 0.83935 0.84922 0.85071 0.85640 0.86283 Alpha virt. eigenvalues -- 0.86341 0.87760 0.88295 0.88533 0.89347 Alpha virt. eigenvalues -- 0.90044 0.90323 0.90647 0.91662 0.92138 Alpha virt. eigenvalues -- 0.93079 0.93688 0.94043 0.94256 0.94724 Alpha virt. eigenvalues -- 0.95070 0.96485 0.96810 0.97351 0.98274 Alpha virt. eigenvalues -- 0.98745 0.99409 0.99571 1.00399 1.00648 Alpha virt. eigenvalues -- 1.01984 1.02403 1.02943 1.03774 1.04057 Alpha virt. eigenvalues -- 1.05002 1.05610 1.05847 1.06372 1.06801 Alpha virt. eigenvalues -- 1.07674 1.08266 1.09263 1.10107 1.10404 Alpha virt. eigenvalues -- 1.11311 1.12230 1.12623 1.13199 1.13346 Alpha virt. eigenvalues -- 1.14164 1.14417 1.15633 1.16631 1.17602 Alpha virt. eigenvalues -- 1.18131 1.19537 1.20026 1.20179 1.21237 Alpha virt. eigenvalues -- 1.21798 1.22738 1.23408 1.23849 1.25267 Alpha virt. eigenvalues -- 1.25722 1.26326 1.26650 1.27174 1.28433 Alpha virt. eigenvalues -- 1.28989 1.29520 1.31061 1.31849 1.32180 Alpha virt. eigenvalues -- 1.32717 1.34141 1.35147 1.36078 1.36190 Alpha virt. eigenvalues -- 1.37671 1.38094 1.38705 1.39294 1.40790 Alpha virt. eigenvalues -- 1.41507 1.41691 1.43411 1.44267 1.44998 Alpha virt. eigenvalues -- 1.46417 1.46694 1.47252 1.47917 1.48535 Alpha virt. eigenvalues -- 1.49367 1.50907 1.51820 1.52405 1.52998 Alpha virt. eigenvalues -- 1.54122 1.54475 1.54908 1.55518 1.56526 Alpha virt. eigenvalues -- 1.57007 1.57880 1.58236 1.58432 1.59471 Alpha virt. eigenvalues -- 1.60390 1.61007 1.61590 1.61736 1.62923 Alpha virt. eigenvalues -- 1.63348 1.64663 1.65225 1.66391 1.67117 Alpha virt. eigenvalues -- 1.67968 1.68615 1.69106 1.69952 1.70911 Alpha virt. eigenvalues -- 1.71928 1.72528 1.74076 1.74930 1.75304 Alpha virt. eigenvalues -- 1.76312 1.77308 1.77851 1.78207 1.79466 Alpha virt. eigenvalues -- 1.80445 1.80985 1.82461 1.83472 1.84104 Alpha virt. eigenvalues -- 1.85230 1.85685 1.86721 1.87806 1.88471 Alpha virt. eigenvalues -- 1.89501 1.90417 1.90600 1.92681 1.93514 Alpha virt. eigenvalues -- 1.94401 1.95649 1.96231 1.98772 1.99149 Alpha virt. eigenvalues -- 1.99974 2.01373 2.02751 2.03686 2.04732 Alpha virt. eigenvalues -- 2.05603 2.07649 2.08766 2.09628 2.10568 Alpha virt. eigenvalues -- 2.11515 2.12668 2.13312 2.13786 2.14831 Alpha virt. eigenvalues -- 2.15383 2.17517 2.18070 2.18920 2.19794 Alpha virt. eigenvalues -- 2.20697 2.21801 2.22667 2.23416 2.25017 Alpha virt. eigenvalues -- 2.25087 2.26290 2.27541 2.29114 2.30106 Alpha virt. eigenvalues -- 2.32734 2.33495 2.34417 2.34678 2.36923 Alpha virt. eigenvalues -- 2.37653 2.41740 2.42072 2.43045 2.44167 Alpha virt. eigenvalues -- 2.45212 2.47141 2.48882 2.49665 2.49753 Alpha virt. eigenvalues -- 2.51304 2.54481 2.55330 2.56360 2.58144 Alpha virt. eigenvalues -- 2.60196 2.62770 2.63677 2.64517 2.66675 Alpha virt. eigenvalues -- 2.67237 2.67965 2.70359 2.72216 2.74720 Alpha virt. eigenvalues -- 2.77028 2.77934 2.78457 2.80741 2.82766 Alpha virt. eigenvalues -- 2.83626 2.84017 2.87330 2.88001 2.90946 Alpha virt. eigenvalues -- 2.93719 2.95121 2.97783 3.00643 3.01315 Alpha virt. eigenvalues -- 3.04368 3.05965 3.06677 3.07374 3.09320 Alpha virt. eigenvalues -- 3.11556 3.13770 3.14983 3.15942 3.17248 Alpha virt. eigenvalues -- 3.20666 3.21096 3.21974 3.24164 3.24600 Alpha virt. eigenvalues -- 3.26596 3.28064 3.29011 3.31698 3.32123 Alpha virt. eigenvalues -- 3.33721 3.36070 3.37328 3.39498 3.39927 Alpha virt. eigenvalues -- 3.41837 3.42699 3.44411 3.44871 3.45939 Alpha virt. eigenvalues -- 3.46970 3.47372 3.47659 3.50664 3.51683 Alpha virt. eigenvalues -- 3.53055 3.54351 3.55332 3.56961 3.58625 Alpha virt. eigenvalues -- 3.59992 3.62161 3.62587 3.65123 3.65921 Alpha virt. eigenvalues -- 3.66571 3.68345 3.69774 3.71542 3.72653 Alpha virt. eigenvalues -- 3.74078 3.74590 3.75586 3.76451 3.77098 Alpha virt. eigenvalues -- 3.79333 3.81459 3.82892 3.84013 3.84509 Alpha virt. eigenvalues -- 3.86279 3.87394 3.88923 3.89818 3.92478 Alpha virt. eigenvalues -- 3.92637 3.95740 3.96006 3.96394 3.98047 Alpha virt. eigenvalues -- 4.00225 4.01618 4.03032 4.03966 4.04949 Alpha virt. eigenvalues -- 4.06435 4.06605 4.08584 4.09901 4.11848 Alpha virt. eigenvalues -- 4.12775 4.14007 4.15908 4.16817 4.17356 Alpha virt. eigenvalues -- 4.18002 4.19663 4.20793 4.22148 4.23760 Alpha virt. eigenvalues -- 4.25283 4.26760 4.27169 4.29502 4.31741 Alpha virt. eigenvalues -- 4.33105 4.34644 4.36839 4.38670 4.39209 Alpha virt. eigenvalues -- 4.40983 4.42189 4.43318 4.44824 4.45302 Alpha virt. eigenvalues -- 4.47589 4.49042 4.50977 4.51864 4.52801 Alpha virt. eigenvalues -- 4.54638 4.55860 4.57110 4.59447 4.61830 Alpha virt. eigenvalues -- 4.62145 4.63726 4.65876 4.66615 4.68644 Alpha virt. eigenvalues -- 4.69898 4.71546 4.72034 4.72089 4.75619 Alpha virt. eigenvalues -- 4.76588 4.77554 4.80682 4.83027 4.84721 Alpha virt. eigenvalues -- 4.86738 4.87735 4.91345 4.92975 4.93901 Alpha virt. eigenvalues -- 4.95182 4.96809 4.97206 4.99010 5.00001 Alpha virt. eigenvalues -- 5.00722 5.03242 5.05039 5.05670 5.06160 Alpha virt. eigenvalues -- 5.08449 5.11482 5.12197 5.14483 5.15061 Alpha virt. eigenvalues -- 5.16547 5.19118 5.19603 5.20737 5.21482 Alpha virt. eigenvalues -- 5.23368 5.24714 5.26500 5.27818 5.28438 Alpha virt. eigenvalues -- 5.31059 5.33751 5.35993 5.36506 5.41833 Alpha virt. eigenvalues -- 5.42647 5.46327 5.49302 5.51229 5.52198 Alpha virt. eigenvalues -- 5.58462 5.59452 5.60016 5.63965 5.66430 Alpha virt. eigenvalues -- 5.70082 5.72811 5.78308 5.82267 5.86655 Alpha virt. eigenvalues -- 5.87596 5.90635 5.95574 5.97006 5.99528 Alpha virt. eigenvalues -- 5.99697 6.02084 6.03270 6.10524 6.15151 Alpha virt. eigenvalues -- 6.17530 6.27483 6.29448 6.33738 6.34349 Alpha virt. eigenvalues -- 6.37549 6.41276 6.42333 6.46063 6.48630 Alpha virt. eigenvalues -- 6.50878 6.53180 6.54566 6.57214 6.57838 Alpha virt. eigenvalues -- 6.60638 6.64384 6.67159 6.68870 6.72385 Alpha virt. eigenvalues -- 6.75726 6.78577 6.80088 6.83072 6.87560 Alpha virt. eigenvalues -- 6.90442 6.92661 6.93755 6.96009 6.97240 Alpha virt. eigenvalues -- 6.99391 7.02954 7.03697 7.06695 7.08096 Alpha virt. eigenvalues -- 7.11815 7.12798 7.14641 7.19412 7.21418 Alpha virt. eigenvalues -- 7.30423 7.31853 7.35563 7.40394 7.43863 Alpha virt. eigenvalues -- 7.50394 7.60235 7.69321 7.73656 7.76856 Alpha virt. eigenvalues -- 7.80962 7.89311 8.20361 8.22260 8.34846 Alpha virt. eigenvalues -- 8.36476 14.83646 15.10872 15.53813 15.66164 Alpha virt. eigenvalues -- 16.55801 17.05955 17.56750 18.45249 19.38517 Beta occ. eigenvalues -- -19.32934 -19.32468 -19.30492 -19.29286 -10.35288 Beta occ. eigenvalues -- -10.35062 -10.30053 -10.28960 -10.28647 -1.25320 Beta occ. eigenvalues -- -1.22251 -1.03763 -1.00396 -0.88433 -0.85322 Beta occ. eigenvalues -- -0.78777 -0.71212 -0.67416 -0.64087 -0.62634 Beta occ. eigenvalues -- -0.59263 -0.57277 -0.54210 -0.53735 -0.52319 Beta occ. eigenvalues -- -0.49799 -0.49019 -0.48435 -0.48256 -0.47135 Beta occ. eigenvalues -- -0.44727 -0.43622 -0.40733 -0.38051 -0.36588 Beta occ. eigenvalues -- -0.35068 Beta virt. eigenvalues -- -0.00608 0.02648 0.03331 0.03851 0.04479 Beta virt. eigenvalues -- 0.05297 0.05588 0.06152 0.06294 0.07055 Beta virt. eigenvalues -- 0.07498 0.08532 0.09154 0.10166 0.10737 Beta virt. eigenvalues -- 0.11477 0.11717 0.12123 0.12250 0.12678 Beta virt. eigenvalues -- 0.13038 0.13314 0.14039 0.14316 0.14676 Beta virt. eigenvalues -- 0.15239 0.15607 0.16225 0.16449 0.17195 Beta virt. eigenvalues -- 0.17953 0.18766 0.18978 0.20028 0.20301 Beta virt. eigenvalues -- 0.20842 0.21501 0.21803 0.22218 0.22860 Beta virt. eigenvalues -- 0.23033 0.23321 0.23603 0.24281 0.24789 Beta virt. eigenvalues -- 0.25508 0.26074 0.26566 0.26801 0.27456 Beta virt. eigenvalues -- 0.28116 0.28638 0.28908 0.29504 0.30328 Beta virt. eigenvalues -- 0.30939 0.31743 0.32433 0.32617 0.32963 Beta virt. eigenvalues -- 0.33286 0.33745 0.34426 0.34823 0.35324 Beta virt. eigenvalues -- 0.35805 0.36711 0.36911 0.37350 0.37502 Beta virt. eigenvalues -- 0.38063 0.38430 0.38872 0.39531 0.39751 Beta virt. eigenvalues -- 0.39902 0.40694 0.40938 0.41973 0.42251 Beta virt. eigenvalues -- 0.43121 0.43470 0.43895 0.44124 0.44305 Beta virt. eigenvalues -- 0.44888 0.45283 0.45490 0.45999 0.46759 Beta virt. eigenvalues -- 0.47325 0.47571 0.48066 0.48244 0.49014 Beta virt. eigenvalues -- 0.49079 0.49713 0.50557 0.51315 0.52104 Beta virt. eigenvalues -- 0.52276 0.53038 0.53691 0.53801 0.54656 Beta virt. eigenvalues -- 0.55085 0.55890 0.56546 0.57270 0.57417 Beta virt. eigenvalues -- 0.58063 0.58946 0.59797 0.60168 0.60916 Beta virt. eigenvalues -- 0.61136 0.61557 0.62793 0.63501 0.63616 Beta virt. eigenvalues -- 0.64987 0.65530 0.66601 0.66956 0.67744 Beta virt. eigenvalues -- 0.68322 0.69461 0.70933 0.71795 0.72222 Beta virt. eigenvalues -- 0.73446 0.74034 0.74986 0.75592 0.76335 Beta virt. eigenvalues -- 0.76643 0.76965 0.77241 0.78371 0.78659 Beta virt. eigenvalues -- 0.79409 0.79978 0.80544 0.81977 0.82528 Beta virt. eigenvalues -- 0.82903 0.83973 0.84985 0.85160 0.85750 Beta virt. eigenvalues -- 0.86344 0.86390 0.87894 0.88374 0.88783 Beta virt. eigenvalues -- 0.89407 0.90068 0.90336 0.90712 0.91795 Beta virt. eigenvalues -- 0.92091 0.93099 0.93792 0.94151 0.94326 Beta virt. eigenvalues -- 0.94828 0.95157 0.96571 0.96787 0.97627 Beta virt. eigenvalues -- 0.98282 0.98788 0.99503 0.99683 1.00496 Beta virt. eigenvalues -- 1.00764 1.01980 1.02354 1.03055 1.03815 Beta virt. eigenvalues -- 1.04049 1.05018 1.05627 1.05886 1.06366 Beta virt. eigenvalues -- 1.06814 1.07745 1.08494 1.09292 1.10111 Beta virt. eigenvalues -- 1.10442 1.11383 1.12275 1.12612 1.13203 Beta virt. eigenvalues -- 1.13391 1.14144 1.14425 1.15791 1.16678 Beta virt. eigenvalues -- 1.17638 1.18162 1.19522 1.19953 1.20326 Beta virt. eigenvalues -- 1.21228 1.21962 1.22806 1.23399 1.23813 Beta virt. eigenvalues -- 1.25251 1.25840 1.26249 1.26668 1.27195 Beta virt. eigenvalues -- 1.28476 1.29193 1.29581 1.31100 1.31910 Beta virt. eigenvalues -- 1.32252 1.32708 1.34112 1.35217 1.36113 Beta virt. eigenvalues -- 1.36269 1.37672 1.38133 1.38782 1.39288 Beta virt. eigenvalues -- 1.40757 1.41563 1.41706 1.43430 1.44363 Beta virt. eigenvalues -- 1.45113 1.46499 1.46758 1.47313 1.47956 Beta virt. eigenvalues -- 1.48564 1.49476 1.51130 1.52027 1.52479 Beta virt. eigenvalues -- 1.53176 1.54214 1.54575 1.55030 1.55610 Beta virt. eigenvalues -- 1.56766 1.57076 1.57959 1.58318 1.58523 Beta virt. eigenvalues -- 1.59632 1.60488 1.61171 1.61681 1.61824 Beta virt. eigenvalues -- 1.63079 1.63488 1.64766 1.65367 1.66512 Beta virt. eigenvalues -- 1.67162 1.68117 1.68725 1.69234 1.70159 Beta virt. eigenvalues -- 1.71094 1.72003 1.72643 1.74196 1.75255 Beta virt. eigenvalues -- 1.75551 1.76519 1.77410 1.77932 1.78733 Beta virt. eigenvalues -- 1.79602 1.80743 1.81072 1.82614 1.83546 Beta virt. eigenvalues -- 1.84143 1.85329 1.85826 1.86990 1.87925 Beta virt. eigenvalues -- 1.88553 1.89602 1.90518 1.90857 1.92814 Beta virt. eigenvalues -- 1.93724 1.94544 1.95736 1.96421 1.98862 Beta virt. eigenvalues -- 1.99246 2.00073 2.01588 2.02848 2.03772 Beta virt. eigenvalues -- 2.04851 2.05789 2.07951 2.08933 2.10026 Beta virt. eigenvalues -- 2.10807 2.11725 2.12765 2.13636 2.13987 Beta virt. eigenvalues -- 2.15003 2.15441 2.17629 2.18344 2.19075 Beta virt. eigenvalues -- 2.19987 2.20778 2.22055 2.22750 2.23671 Beta virt. eigenvalues -- 2.25076 2.25337 2.26390 2.27590 2.29176 Beta virt. eigenvalues -- 2.30200 2.32972 2.33644 2.34553 2.34848 Beta virt. eigenvalues -- 2.37113 2.37750 2.41929 2.42215 2.43174 Beta virt. eigenvalues -- 2.44386 2.45312 2.47280 2.48928 2.49841 Beta virt. eigenvalues -- 2.50246 2.51391 2.54556 2.55469 2.56498 Beta virt. eigenvalues -- 2.58299 2.60273 2.62872 2.63956 2.64584 Beta virt. eigenvalues -- 2.66767 2.67358 2.68170 2.70557 2.72259 Beta virt. eigenvalues -- 2.74804 2.77182 2.78059 2.78556 2.81110 Beta virt. eigenvalues -- 2.83077 2.83807 2.84143 2.87426 2.88181 Beta virt. eigenvalues -- 2.91000 2.94173 2.95339 2.97956 3.00993 Beta virt. eigenvalues -- 3.02399 3.04521 3.06133 3.06941 3.08001 Beta virt. eigenvalues -- 3.09467 3.12213 3.14121 3.15750 3.16274 Beta virt. eigenvalues -- 3.17672 3.21044 3.21288 3.22317 3.24379 Beta virt. eigenvalues -- 3.25164 3.26926 3.28494 3.29791 3.31947 Beta virt. eigenvalues -- 3.32943 3.33934 3.36404 3.37535 3.39905 Beta virt. eigenvalues -- 3.40341 3.42166 3.43332 3.44641 3.45250 Beta virt. eigenvalues -- 3.46204 3.47219 3.47634 3.48253 3.51410 Beta virt. eigenvalues -- 3.52200 3.53410 3.54577 3.56252 3.57495 Beta virt. eigenvalues -- 3.58944 3.60159 3.62814 3.63193 3.65442 Beta virt. eigenvalues -- 3.66159 3.66990 3.68666 3.70301 3.72465 Beta virt. eigenvalues -- 3.72838 3.74690 3.75275 3.76442 3.76715 Beta virt. eigenvalues -- 3.77572 3.80009 3.81854 3.83255 3.85016 Beta virt. eigenvalues -- 3.85267 3.86800 3.87726 3.89869 3.90150 Beta virt. eigenvalues -- 3.92714 3.92896 3.95979 3.96581 3.96739 Beta virt. eigenvalues -- 3.98407 4.00693 4.02040 4.03328 4.04333 Beta virt. eigenvalues -- 4.05259 4.06642 4.06730 4.08793 4.10210 Beta virt. eigenvalues -- 4.12194 4.13127 4.14228 4.16254 4.17251 Beta virt. eigenvalues -- 4.17676 4.18423 4.20049 4.21008 4.22407 Beta virt. eigenvalues -- 4.23872 4.26007 4.27138 4.27581 4.29712 Beta virt. eigenvalues -- 4.32028 4.33492 4.34932 4.37181 4.39016 Beta virt. eigenvalues -- 4.39406 4.41348 4.42491 4.43531 4.45062 Beta virt. eigenvalues -- 4.45655 4.48169 4.49397 4.51077 4.52188 Beta virt. eigenvalues -- 4.53166 4.54976 4.56155 4.57339 4.59743 Beta virt. eigenvalues -- 4.62066 4.62609 4.63894 4.65993 4.66846 Beta virt. eigenvalues -- 4.68937 4.70085 4.71769 4.72311 4.72396 Beta virt. eigenvalues -- 4.75914 4.76803 4.77833 4.80970 4.83233 Beta virt. eigenvalues -- 4.84847 4.87118 4.87983 4.91579 4.93179 Beta virt. eigenvalues -- 4.94101 4.95461 4.97081 4.97434 4.99274 Beta virt. eigenvalues -- 5.00182 5.01034 5.03653 5.05374 5.05863 Beta virt. eigenvalues -- 5.06411 5.08580 5.12079 5.12900 5.14576 Beta virt. eigenvalues -- 5.15244 5.16620 5.19250 5.19680 5.20942 Beta virt. eigenvalues -- 5.21620 5.23632 5.24845 5.26678 5.28040 Beta virt. eigenvalues -- 5.28836 5.31395 5.33972 5.36177 5.36668 Beta virt. eigenvalues -- 5.42029 5.42785 5.46685 5.49547 5.51289 Beta virt. eigenvalues -- 5.52645 5.58630 5.59649 5.60133 5.64109 Beta virt. eigenvalues -- 5.66626 5.70164 5.73022 5.78793 5.82440 Beta virt. eigenvalues -- 5.86831 5.87924 5.90944 5.95631 5.97224 Beta virt. eigenvalues -- 5.99796 5.99914 6.02375 6.03593 6.10608 Beta virt. eigenvalues -- 6.15273 6.17576 6.27669 6.29532 6.33978 Beta virt. eigenvalues -- 6.34468 6.37664 6.41353 6.42361 6.46209 Beta virt. eigenvalues -- 6.48686 6.51087 6.53286 6.54621 6.57320 Beta virt. eigenvalues -- 6.57898 6.60693 6.64425 6.67225 6.69017 Beta virt. eigenvalues -- 6.72433 6.75895 6.78601 6.80118 6.83197 Beta virt. eigenvalues -- 6.87589 6.90471 6.92710 6.93794 6.96049 Beta virt. eigenvalues -- 6.97380 6.99495 7.03012 7.03808 7.06737 Beta virt. eigenvalues -- 7.08270 7.11970 7.12887 7.14666 7.19500 Beta virt. eigenvalues -- 7.21535 7.30496 7.31924 7.35569 7.40557 Beta virt. eigenvalues -- 7.44110 7.50510 7.60263 7.69456 7.73728 Beta virt. eigenvalues -- 7.76959 7.81179 7.89343 8.20488 8.22299 Beta virt. eigenvalues -- 8.34915 8.36558 14.83919 15.10927 15.53849 Beta virt. eigenvalues -- 15.66222 16.57201 17.06014 17.56765 18.45332 Beta virt. eigenvalues -- 19.38883 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.387800 0.330576 -0.013277 -0.039826 0.055466 0.012030 2 C 0.330576 6.202874 0.401104 0.477105 -0.236658 -0.205140 3 H -0.013277 0.401104 0.456207 -0.025609 -0.021476 -0.000888 4 H -0.039826 0.477105 -0.025609 0.455460 -0.103218 -0.032321 5 C 0.055466 -0.236658 -0.021476 -0.103218 5.835718 0.427886 6 H 0.012030 -0.205140 -0.000888 -0.032321 0.427886 0.699268 7 C -0.003689 0.055697 -0.010623 0.007435 -0.284002 -0.097074 8 H 0.016080 -0.048791 -0.034527 -0.005449 -0.095799 0.013352 9 C -0.035297 0.023739 -0.015387 0.026386 0.064417 -0.070763 10 H -0.000281 0.000083 0.000080 0.001365 -0.014455 -0.009754 11 C -0.002298 -0.011022 0.002029 -0.002050 -0.038538 0.013097 12 H -0.000708 -0.000461 0.001623 -0.000265 0.002868 0.001398 13 H 0.000822 0.002190 0.000534 -0.000284 0.000680 -0.000908 14 H -0.000533 -0.001179 -0.000006 0.000047 -0.003296 0.000368 15 O -0.009978 0.086384 0.031192 0.006659 -0.067430 -0.067857 16 O -0.000337 -0.010486 -0.000848 -0.023698 -0.049173 -0.025371 17 H -0.000972 0.017975 0.001384 0.009607 -0.017933 0.003711 18 O 0.002475 -0.004499 0.003540 -0.003959 0.082737 0.069922 19 O -0.000439 -0.000867 0.000001 0.000630 0.000153 -0.008420 20 H -0.000141 0.000484 -0.000781 0.000450 0.013019 -0.010516 7 8 9 10 11 12 1 H -0.003689 0.016080 -0.035297 -0.000281 -0.002298 -0.000708 2 C 0.055697 -0.048791 0.023739 0.000083 -0.011022 -0.000461 3 H -0.010623 -0.034527 -0.015387 0.000080 0.002029 0.001623 4 H 0.007435 -0.005449 0.026386 0.001365 -0.002050 -0.000265 5 C -0.284002 -0.095799 0.064417 -0.014455 -0.038538 0.002868 6 H -0.097074 0.013352 -0.070763 -0.009754 0.013097 0.001398 7 C 5.726950 0.385233 -0.370256 -0.028335 0.077636 -0.004044 8 H 0.385233 0.714366 -0.230558 0.027694 -0.014700 -0.011792 9 C -0.370256 -0.230558 7.206237 0.165897 -0.116689 0.020901 10 H -0.028335 0.027694 0.165897 0.539223 -0.058907 -0.003348 11 C 0.077636 -0.014700 -0.116689 -0.058907 5.972541 0.375697 12 H -0.004044 -0.011792 0.020901 -0.003348 0.375697 0.361800 13 H -0.014164 -0.001159 -0.014602 -0.012110 0.396328 -0.007769 14 H 0.004934 -0.009104 -0.014505 -0.004905 0.378181 0.011570 15 O -0.051121 -0.021724 0.029699 0.001556 -0.003386 0.000303 16 O -0.038507 -0.003982 0.003257 0.001776 -0.000240 0.000149 17 H 0.004781 -0.000874 0.000362 -0.000068 0.000324 0.000040 18 O -0.156728 -0.090008 0.009580 -0.018354 0.011131 -0.009430 19 O -0.069869 0.041817 -0.027161 0.001156 0.008668 0.000361 20 H -0.023868 0.006085 0.009153 0.001009 -0.003758 -0.000641 13 14 15 16 17 18 1 H 0.000822 -0.000533 -0.009978 -0.000337 -0.000972 0.002475 2 C 0.002190 -0.001179 0.086384 -0.010486 0.017975 -0.004499 3 H 0.000534 -0.000006 0.031192 -0.000848 0.001384 0.003540 4 H -0.000284 0.000047 0.006659 -0.023698 0.009607 -0.003959 5 C 0.000680 -0.003296 -0.067430 -0.049173 -0.017933 0.082737 6 H -0.000908 0.000368 -0.067857 -0.025371 0.003711 0.069922 7 C -0.014164 0.004934 -0.051121 -0.038507 0.004781 -0.156728 8 H -0.001159 -0.009104 -0.021724 -0.003982 -0.000874 -0.090008 9 C -0.014602 -0.014505 0.029699 0.003257 0.000362 0.009580 10 H -0.012110 -0.004905 0.001556 0.001776 -0.000068 -0.018354 11 C 0.396328 0.378181 -0.003386 -0.000240 0.000324 0.011131 12 H -0.007769 0.011570 0.000303 0.000149 0.000040 -0.009430 13 H 0.394556 -0.010000 -0.000391 0.000008 0.000016 0.003303 14 H -0.010000 0.338640 0.000272 -0.000124 0.000041 0.011811 15 O -0.000391 0.000272 8.682403 -0.192243 0.036157 0.000385 16 O 0.000008 -0.000124 -0.192243 8.527767 0.169064 -0.001599 17 H 0.000016 0.000041 0.036157 0.169064 0.590606 -0.000199 18 O 0.003303 0.011811 0.000385 -0.001599 -0.000199 8.768898 19 O -0.000516 -0.000859 -0.014799 0.004451 0.000016 -0.214199 20 H 0.000040 -0.000381 0.014123 -0.001267 0.000330 0.026554 19 20 1 H -0.000439 -0.000141 2 C -0.000867 0.000484 3 H 0.000001 -0.000781 4 H 0.000630 0.000450 5 C 0.000153 0.013019 6 H -0.008420 -0.010516 7 C -0.069869 -0.023868 8 H 0.041817 0.006085 9 C -0.027161 0.009153 10 H 0.001156 0.001009 11 C 0.008668 -0.003758 12 H 0.000361 -0.000641 13 H -0.000516 0.000040 14 H -0.000859 -0.000381 15 O -0.014799 0.014123 16 O 0.004451 -0.001267 17 H 0.000016 0.000330 18 O -0.214199 0.026554 19 O 8.510580 0.177673 20 H 0.177673 0.537099 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.007778 0.009519 0.001585 -0.008854 0.001207 -0.003634 2 C 0.009519 0.031797 0.004963 -0.015106 -0.003848 -0.002313 3 H 0.001585 0.004963 -0.002698 -0.001856 0.000259 -0.002039 4 H -0.008854 -0.015106 -0.001856 0.017526 -0.000723 0.004613 5 C 0.001207 -0.003848 0.000259 -0.000723 0.009192 -0.001077 6 H -0.003634 -0.002313 -0.002039 0.004613 -0.001077 -0.004227 7 C 0.005282 0.007909 -0.000166 -0.003914 0.009449 -0.006076 8 H 0.000823 0.001754 -0.000183 -0.001036 0.001532 0.001752 9 C -0.019024 -0.012605 -0.002690 0.012872 -0.030227 0.004910 10 H -0.002026 -0.005252 -0.000661 0.000825 0.006813 0.002541 11 C 0.001745 0.001386 -0.000092 -0.000810 -0.000987 -0.002020 12 H -0.000072 -0.000303 -0.000080 0.000021 0.000226 -0.000012 13 H 0.000720 0.000579 0.000019 -0.000110 0.000391 -0.000186 14 H -0.000359 -0.000234 0.000003 0.000037 -0.000444 0.000073 15 O -0.001188 -0.002497 -0.001050 0.003085 -0.000519 0.002310 16 O 0.000454 0.000813 0.000430 -0.001701 -0.000110 -0.000596 17 H 0.000179 0.000466 0.000154 -0.000448 0.000008 -0.000296 18 O -0.000554 -0.001418 -0.000277 0.000247 0.004041 -0.000552 19 O 0.000341 0.000910 0.000196 -0.000186 -0.000689 -0.000186 20 H 0.000070 0.000009 0.000045 -0.000104 0.000579 0.000139 7 8 9 10 11 12 1 H 0.005282 0.000823 -0.019024 -0.002026 0.001745 -0.000072 2 C 0.007909 0.001754 -0.012605 -0.005252 0.001386 -0.000303 3 H -0.000166 -0.000183 -0.002690 -0.000661 -0.000092 -0.000080 4 H -0.003914 -0.001036 0.012872 0.000825 -0.000810 0.000021 5 C 0.009449 0.001532 -0.030227 0.006813 -0.000987 0.000226 6 H -0.006076 0.001752 0.004910 0.002541 -0.002020 -0.000012 7 C -0.051015 0.017052 -0.023874 0.006689 0.023786 0.003297 8 H 0.017052 0.027110 -0.030218 0.000666 0.003320 0.001484 9 C -0.023874 -0.030218 1.320258 -0.048561 -0.092162 -0.011694 10 H 0.006689 0.000666 -0.048561 -0.080025 0.007460 0.001150 11 C 0.023786 0.003320 -0.092162 0.007460 -0.028158 0.002169 12 H 0.003297 0.001484 -0.011694 0.001150 0.002169 0.000416 13 H 0.003080 -0.000361 -0.004373 -0.001791 0.007540 0.003617 14 H -0.000619 0.000098 -0.004056 0.001422 0.015964 0.000971 15 O -0.001213 -0.000850 0.001660 -0.000274 -0.000143 -0.000091 16 O 0.000988 0.000386 -0.000951 -0.000062 0.000016 -0.000005 17 H 0.000115 0.000091 -0.000293 -0.000040 0.000014 -0.000001 18 O -0.019621 -0.011413 0.002106 -0.000038 0.002666 0.001045 19 O 0.005636 0.001912 -0.001149 -0.000451 0.000314 -0.000118 20 H -0.001023 -0.000484 0.000188 -0.000038 0.000083 0.000011 13 14 15 16 17 18 1 H 0.000720 -0.000359 -0.001188 0.000454 0.000179 -0.000554 2 C 0.000579 -0.000234 -0.002497 0.000813 0.000466 -0.001418 3 H 0.000019 0.000003 -0.001050 0.000430 0.000154 -0.000277 4 H -0.000110 0.000037 0.003085 -0.001701 -0.000448 0.000247 5 C 0.000391 -0.000444 -0.000519 -0.000110 0.000008 0.004041 6 H -0.000186 0.000073 0.002310 -0.000596 -0.000296 -0.000552 7 C 0.003080 -0.000619 -0.001213 0.000988 0.000115 -0.019621 8 H -0.000361 0.000098 -0.000850 0.000386 0.000091 -0.011413 9 C -0.004373 -0.004056 0.001660 -0.000951 -0.000293 0.002106 10 H -0.001791 0.001422 -0.000274 -0.000062 -0.000040 -0.000038 11 C 0.007540 0.015964 -0.000143 0.000016 0.000014 0.002666 12 H 0.003617 0.000971 -0.000091 -0.000005 -0.000001 0.001045 13 H 0.011668 -0.006769 -0.000005 0.000005 0.000005 -0.000315 14 H -0.006769 0.039548 0.000041 -0.000003 -0.000005 -0.000193 15 O -0.000005 0.000041 -0.000324 -0.000716 -0.000320 0.000642 16 O 0.000005 -0.000003 -0.000716 0.001253 0.000358 -0.000051 17 H 0.000005 -0.000005 -0.000320 0.000358 -0.000131 -0.000053 18 O -0.000315 -0.000193 0.000642 -0.000051 -0.000053 0.069257 19 O 0.000163 -0.000305 -0.000248 0.000121 0.000047 -0.006182 20 H 0.000026 -0.000045 0.000125 -0.000033 -0.000004 0.000397 19 20 1 H 0.000341 0.000070 2 C 0.000910 0.000009 3 H 0.000196 0.000045 4 H -0.000186 -0.000104 5 C -0.000689 0.000579 6 H -0.000186 0.000139 7 C 0.005636 -0.001023 8 H 0.001912 -0.000484 9 C -0.001149 0.000188 10 H -0.000451 -0.000038 11 C 0.000314 0.000083 12 H -0.000118 0.000011 13 H 0.000163 0.000026 14 H -0.000305 -0.000045 15 O -0.000248 0.000125 16 O 0.000121 -0.000033 17 H 0.000047 -0.000004 18 O -0.006182 0.000397 19 O 0.020905 0.000485 20 H 0.000485 -0.000310 Mulliken charges and spin densities: 1 2 1 H 0.302528 -0.006010 2 C -1.079108 0.016529 3 H 0.225727 -0.004137 4 H 0.251534 0.004378 5 C 0.449034 -0.004927 6 H 0.287978 -0.006873 7 C 0.889614 -0.024238 8 H 0.363839 0.013432 9 C -0.664409 1.060117 10 H 0.410678 -0.111653 11 C -0.984043 -0.057909 12 H 0.261747 0.002028 13 H 0.263425 0.013902 14 H 0.299029 0.045125 15 O -0.460203 -0.001577 16 O -0.358595 0.000598 17 H 0.185634 -0.000154 18 O -0.491363 0.039733 19 O -0.408379 0.021517 20 H 0.255332 0.000117 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.299318 0.010760 5 C 0.737012 -0.011801 7 C 1.253452 -0.010806 9 C -0.253730 0.948464 11 C -0.159843 0.003147 15 O -0.460203 -0.001577 16 O -0.172961 0.000444 18 O -0.491363 0.039733 19 O -0.153047 0.021634 APT charges: 1 1 H 0.017296 2 C -0.028370 3 H -0.000300 4 H -0.002166 5 C 0.396966 6 H -0.032655 7 C 0.426426 8 H -0.024977 9 C -0.008684 10 H 0.001356 11 C 0.022200 12 H -0.001903 13 H -0.008106 14 H 0.008739 15 O -0.341133 16 O -0.309966 17 H 0.245902 18 O -0.306892 19 O -0.343515 20 H 0.289782 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.013540 5 C 0.364311 7 C 0.401449 9 C -0.007328 11 C 0.020929 15 O -0.341133 16 O -0.064064 18 O -0.306892 19 O -0.053733 Electronic spatial extent (au): = 1452.9742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8710 Y= -3.5754 Z= 0.9827 Tot= 3.8089 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.8100 YY= -58.5835 ZZ= -55.1121 XY= 1.2640 XZ= 3.3927 YZ= 0.6079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0252 YY= -4.7483 ZZ= -1.2769 XY= 1.2640 XZ= 3.3927 YZ= 0.6079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.0687 YYY= 4.1113 ZZZ= 0.5565 XYY= 14.3995 XXY= -5.0624 XXZ= 12.9324 XZZ= 4.6445 YZZ= 1.9474 YYZ= -2.6302 XYZ= -1.7821 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1007.2801 YYYY= -586.3310 ZZZZ= -120.2256 XXXY= -27.9298 XXXZ= 48.9759 YYYX= 19.1037 YYYZ= 3.8362 ZZZX= -2.4543 ZZZY= 1.5858 XXYY= -277.3809 XXZZ= -213.1888 YYZZ= -116.5941 XXYZ= 1.5512 YYXZ= 6.0123 ZZXY= 0.3343 N-N= 5.015678282018D+02 E-N=-2.170421943758D+03 KE= 4.949955545022D+02 Exact polarizability: 100.375 2.590 85.458 0.011 2.190 70.080 Approx polarizability: 93.929 2.263 88.495 0.261 4.115 82.848 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00111 4.95178 1.76692 1.65174 2 C(13) 0.00702 7.89619 2.81756 2.63389 3 H(1) -0.00005 -0.20667 -0.07375 -0.06894 4 H(1) 0.00095 4.25410 1.51797 1.41902 5 C(13) -0.00005 -0.05471 -0.01952 -0.01825 6 H(1) -0.00006 -0.25536 -0.09112 -0.08518 7 C(13) -0.01791 -20.13275 -7.18387 -6.71556 8 H(1) 0.00853 38.11493 13.60035 12.71377 9 C(13) 0.03916 44.02007 15.70745 14.68351 10 H(1) -0.01281 -57.27460 -20.43700 -19.10475 11 C(13) -0.02599 -29.21348 -10.42409 -9.74457 12 H(1) 0.00988 44.14394 15.75166 14.72483 13 H(1) 0.00490 21.90428 7.81599 7.30648 14 H(1) 0.02988 133.56032 47.65764 44.55093 15 O(17) -0.00050 0.30114 0.10745 0.10045 16 O(17) 0.00007 -0.04306 -0.01537 -0.01436 17 H(1) -0.00003 -0.11469 -0.04093 -0.03826 18 O(17) 0.10979 -66.55463 -23.74835 -22.20024 19 O(17) 0.00014 -0.08649 -0.03086 -0.02885 20 H(1) -0.00016 -0.71178 -0.25398 -0.23742 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.006757 0.001887 -0.008645 2 Atom 0.012696 -0.006548 -0.006148 3 Atom 0.003488 -0.003315 -0.000173 4 Atom 0.003752 -0.001482 -0.002270 5 Atom 0.013101 -0.008216 -0.004885 6 Atom 0.008824 -0.005518 -0.003306 7 Atom 0.007933 -0.002254 -0.005679 8 Atom -0.002734 -0.000501 0.003235 9 Atom -0.511781 0.358374 0.153407 10 Atom -0.068765 0.021262 0.047502 11 Atom 0.005896 0.001175 -0.007071 12 Atom 0.003135 -0.006241 0.003107 13 Atom 0.015529 -0.008073 -0.007456 14 Atom 0.008962 -0.000180 -0.008781 15 Atom 0.003744 0.000343 -0.004087 16 Atom 0.003674 -0.002099 -0.001575 17 Atom 0.001916 -0.000959 -0.000957 18 Atom -0.095153 0.044844 0.050309 19 Atom -0.023601 0.071424 -0.047823 20 Atom 0.003567 0.000947 -0.004514 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008909 0.001656 -0.000153 2 Atom -0.001894 0.007402 0.000019 3 Atom -0.002559 0.005029 -0.001474 4 Atom -0.002381 0.000279 0.000032 5 Atom 0.003452 -0.001158 -0.001508 6 Atom 0.000605 -0.005203 -0.000921 7 Atom 0.005759 0.008664 0.007295 8 Atom 0.007692 0.011099 0.008195 9 Atom -0.193462 0.170113 -0.798739 10 Atom -0.021277 -0.008421 0.032603 11 Atom -0.011118 -0.002619 -0.011471 12 Atom -0.003804 -0.012186 0.005456 13 Atom 0.005933 -0.001283 -0.000672 14 Atom -0.011051 -0.000581 -0.002293 15 Atom 0.000123 0.001076 -0.002683 16 Atom 0.003381 -0.002413 -0.001580 17 Atom 0.000271 0.000458 -0.000044 18 Atom 0.012201 -0.026289 -0.126964 19 Atom 0.045071 0.009208 0.036065 20 Atom 0.002821 -0.000134 0.001767 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0089 -4.763 -1.700 -1.589 -0.1788 -0.1335 0.9748 1 H(1) Bbb -0.0047 -2.518 -0.899 -0.840 0.5795 0.7864 0.2140 Bcc 0.0136 7.282 2.598 2.429 0.7951 -0.6032 0.0632 Baa -0.0089 -1.193 -0.426 -0.398 -0.3333 -0.2768 0.9013 2 C(13) Bbb -0.0065 -0.874 -0.312 -0.291 -0.0165 0.9575 0.2879 Bcc 0.0154 2.067 0.737 0.689 0.9427 -0.0811 0.3237 Baa -0.0042 -2.249 -0.803 -0.750 0.4363 0.8712 -0.2251 3 H(1) Bbb -0.0036 -1.906 -0.680 -0.636 -0.4212 0.4188 0.8045 Bcc 0.0078 4.156 1.483 1.386 0.7951 -0.2562 0.5497 Baa -0.0025 -1.326 -0.473 -0.442 0.3224 0.7821 -0.5333 4 H(1) Bbb -0.0022 -1.172 -0.418 -0.391 0.1641 0.5087 0.8452 Bcc 0.0047 2.498 0.891 0.833 0.9323 -0.3600 0.0357 Baa -0.0092 -1.230 -0.439 -0.410 -0.1311 0.9457 0.2975 5 C(13) Bbb -0.0046 -0.615 -0.219 -0.205 0.1176 -0.2832 0.9518 Bcc 0.0137 1.845 0.658 0.615 0.9844 0.1598 -0.0741 Baa -0.0061 -3.240 -1.156 -1.081 0.1739 0.7887 0.5896 6 H(1) Bbb -0.0047 -2.521 -0.900 -0.841 0.3071 -0.6123 0.7285 Bcc 0.0108 5.762 2.056 1.922 0.9357 0.0543 -0.3487 Baa -0.0122 -1.637 -0.584 -0.546 -0.2229 -0.4893 0.8432 7 C(13) Bbb -0.0039 -0.523 -0.187 -0.174 -0.5814 0.7610 0.2879 Bcc 0.0161 2.160 0.771 0.721 0.7825 0.4261 0.4541 Baa -0.0115 -6.118 -2.183 -2.041 0.8320 -0.1957 -0.5191 8 H(1) Bbb -0.0069 -3.689 -1.316 -1.231 -0.1337 0.8374 -0.5300 Bcc 0.0184 9.808 3.500 3.272 0.5384 0.5103 0.6706 Baa -0.5529 -74.194 -26.474 -24.748 0.9872 0.1340 -0.0863 9 C(13) Bbb -0.5494 -73.723 -26.306 -24.592 -0.0234 0.6576 0.7530 Bcc 1.1023 147.917 52.781 49.340 -0.1576 0.7414 -0.6523 Baa -0.0736 -39.243 -14.003 -13.090 0.9764 0.2157 0.0098 10 H(1) Bbb 0.0014 0.774 0.276 0.258 -0.1686 0.7897 -0.5899 Bcc 0.0721 38.469 13.727 12.832 -0.1350 0.5743 0.8074 Baa -0.0184 -2.471 -0.882 -0.824 0.3568 0.6145 0.7036 11 C(13) Bbb 0.0021 0.280 0.100 0.093 -0.6496 -0.3781 0.6596 Bcc 0.0163 2.192 0.782 0.731 -0.6713 0.6924 -0.2643 Baa -0.0098 -5.232 -1.867 -1.745 0.4944 -0.5287 0.6900 12 H(1) Bbb -0.0073 -3.915 -1.397 -1.306 0.5506 0.8047 0.2221 Bcc 0.0171 9.147 3.264 3.051 -0.6726 0.2702 0.6889 Baa -0.0095 -5.092 -1.817 -1.699 -0.2183 0.9601 0.1747 13 H(1) Bbb -0.0075 -3.987 -1.423 -1.330 0.0954 -0.1572 0.9830 Bcc 0.0170 9.080 3.240 3.029 0.9712 0.2312 -0.0572 Baa -0.0105 -5.602 -1.999 -1.869 0.3169 0.5161 0.7957 14 H(1) Bbb -0.0059 -3.135 -1.119 -1.046 0.4603 0.6498 -0.6048 Bcc 0.0164 8.737 3.118 2.914 0.8293 -0.5580 0.0317 Baa -0.0055 0.396 0.141 0.132 -0.1109 0.4187 0.9013 15 O(17) Bbb 0.0016 -0.113 -0.040 -0.038 0.1467 0.9039 -0.4019 Bcc 0.0039 -0.283 -0.101 -0.094 0.9829 -0.0877 0.1617 Baa -0.0038 0.275 0.098 0.092 -0.3091 0.9007 0.3053 16 O(17) Bbb -0.0025 0.179 0.064 0.060 0.4325 -0.1528 0.8886 Bcc 0.0063 -0.454 -0.162 -0.151 0.8470 0.4067 -0.3423 Baa -0.0011 -0.583 -0.208 -0.195 -0.1727 0.6058 0.7766 17 H(1) Bbb -0.0009 -0.489 -0.175 -0.163 0.0232 0.7908 -0.6117 Bcc 0.0020 1.072 0.383 0.358 0.9847 0.0876 0.1507 Baa -0.1020 7.380 2.633 2.462 0.9155 0.2169 0.3389 18 O(17) Bbb -0.0753 5.450 1.945 1.818 -0.3897 0.6873 0.6130 Bcc 0.1773 -12.830 -4.578 -4.280 -0.0999 -0.6933 0.7137 Baa -0.0584 4.227 1.508 1.410 0.1616 -0.3158 0.9350 19 O(17) Bbb -0.0403 2.916 1.040 0.973 0.9222 -0.2891 -0.2570 Bcc 0.0987 -7.142 -2.549 -2.382 0.3514 0.9037 0.2445 Baa -0.0051 -2.747 -0.980 -0.916 0.1203 -0.3274 0.9372 20 H(1) Bbb -0.0003 -0.156 -0.056 -0.052 -0.5477 0.7654 0.3378 Bcc 0.0054 2.903 1.036 0.968 0.8279 0.5540 0.0872 --------------------------------------------------------------------------------- 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 --- -9.6456 -3.5998 0.0003 0.0009 0.0013 5.8160 Low frequencies --- 40.8595 68.1027 91.8078 Diagonal vibrational polarizability: 22.9898803 69.5045425 18.4029983 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 -- 40.7928 68.0877 91.7866 Red. masses -- 1.8069 2.5220 1.5998 Frc consts -- 0.0018 0.0069 0.0079 IR Inten -- 0.7837 0.0334 1.2228 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.03 0.08 -0.05 0.02 0.34 0.08 -0.05 -0.07 2 6 0.05 0.00 0.04 -0.01 0.05 0.21 0.05 -0.04 -0.04 3 1 0.09 0.02 0.04 0.05 0.19 0.21 0.04 -0.07 -0.04 4 1 0.05 0.01 0.01 -0.03 0.00 0.20 0.06 0.00 -0.04 5 6 0.01 -0.02 0.02 -0.01 -0.02 0.06 0.02 -0.02 0.00 6 1 -0.02 -0.04 0.02 -0.03 -0.14 0.06 0.02 0.01 0.00 7 6 0.01 -0.04 0.04 -0.02 0.00 0.01 0.01 -0.04 0.01 8 1 0.02 -0.04 0.04 -0.08 -0.03 0.01 0.04 -0.01 0.01 9 6 0.01 -0.05 0.06 0.01 0.02 -0.09 -0.01 -0.04 0.06 10 1 0.05 -0.21 0.19 0.06 0.08 -0.13 -0.01 -0.18 0.17 11 6 -0.03 0.13 -0.14 -0.01 -0.05 -0.11 0.00 0.15 -0.01 12 1 -0.10 0.61 -0.22 -0.08 -0.46 -0.04 -0.08 -0.26 0.06 13 1 0.01 0.01 0.19 -0.05 0.09 -0.48 -0.20 0.42 -0.40 14 1 -0.03 -0.10 -0.57 0.11 0.17 0.21 0.32 0.46 0.30 15 8 0.01 0.01 -0.03 0.01 0.02 -0.07 -0.01 -0.01 0.03 16 8 -0.01 0.03 -0.08 -0.04 -0.01 -0.16 0.00 0.06 0.00 17 1 0.02 0.05 -0.10 0.02 0.03 -0.18 0.02 0.05 -0.02 18 8 -0.02 -0.04 0.05 0.02 0.02 0.05 0.00 -0.06 -0.02 19 8 -0.02 -0.03 0.05 0.03 -0.02 0.10 -0.06 -0.02 -0.03 20 1 -0.02 -0.01 0.03 0.03 -0.02 0.08 -0.05 0.01 0.00 4 5 6 A A A Frequencies -- 116.3491 148.5017 171.7625 Red. masses -- 5.6966 4.4381 3.9387 Frc consts -- 0.0454 0.0577 0.0685 IR Inten -- 5.6205 3.9131 2.5563 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.09 -0.23 0.02 0.05 0.00 -0.05 0.04 -0.23 2 6 -0.08 -0.10 -0.01 0.06 0.05 -0.08 -0.08 -0.01 -0.08 3 1 -0.28 -0.25 -0.02 0.22 0.02 -0.06 -0.17 -0.16 -0.08 4 1 -0.02 -0.03 0.12 0.03 0.08 -0.24 -0.06 0.00 -0.04 5 6 -0.02 -0.04 0.12 -0.05 0.07 0.00 0.01 0.08 0.08 6 1 0.06 0.08 0.12 -0.13 0.11 -0.01 -0.03 0.17 0.07 7 6 -0.02 0.00 0.04 -0.06 0.00 0.11 0.03 0.09 0.12 8 1 -0.09 0.04 0.02 -0.02 -0.06 0.12 0.03 0.13 0.11 9 6 -0.01 0.03 -0.02 -0.01 -0.05 0.07 0.11 -0.03 0.11 10 1 -0.01 0.13 -0.10 0.10 -0.13 0.15 0.26 -0.10 0.19 11 6 -0.03 -0.06 -0.01 -0.07 -0.07 -0.11 0.03 -0.09 -0.12 12 1 -0.02 0.03 -0.03 -0.24 -0.22 -0.09 -0.18 -0.19 -0.10 13 1 0.05 -0.14 0.08 -0.06 -0.01 -0.34 0.10 -0.09 -0.31 14 1 -0.13 -0.15 -0.09 0.04 0.02 -0.04 0.10 -0.06 -0.11 15 8 -0.01 -0.11 0.27 -0.04 0.08 -0.04 0.13 -0.07 0.11 16 8 -0.14 0.30 -0.17 0.00 -0.03 0.08 0.01 -0.15 -0.12 17 1 0.11 0.09 -0.44 -0.05 0.08 0.16 0.09 -0.26 -0.23 18 8 0.10 -0.02 -0.04 -0.18 0.00 0.15 -0.07 0.04 0.04 19 8 0.19 -0.01 -0.11 0.30 -0.02 -0.14 -0.14 0.16 -0.06 20 1 0.18 -0.26 0.06 0.24 -0.32 -0.32 -0.13 0.31 -0.14 7 8 9 A A A Frequencies -- 205.2257 259.9217 266.5114 Red. masses -- 1.1113 1.6726 2.3885 Frc consts -- 0.0276 0.0666 0.1000 IR Inten -- 5.6331 70.5155 17.2896 Atom AN X Y Z X Y Z X Y Z 1 1 -0.30 0.11 0.39 -0.15 0.08 0.04 -0.02 0.00 -0.02 2 6 0.04 -0.02 -0.02 -0.11 0.04 0.04 -0.04 0.01 -0.03 3 1 0.58 0.08 0.03 -0.17 0.12 0.03 -0.04 0.02 -0.03 4 1 -0.15 -0.23 -0.48 -0.13 -0.09 0.12 -0.04 0.01 -0.02 5 6 0.00 -0.01 0.02 0.02 0.02 -0.04 -0.04 0.00 -0.04 6 1 -0.02 0.02 0.02 0.07 0.00 -0.04 -0.06 -0.01 -0.04 7 6 0.00 0.00 0.02 0.01 -0.01 -0.05 0.00 0.06 -0.03 8 1 -0.03 0.02 0.02 0.03 -0.05 -0.04 0.06 0.17 -0.04 9 6 -0.01 0.02 -0.01 0.02 -0.05 -0.01 0.00 -0.05 0.15 10 1 -0.01 0.09 -0.06 0.00 -0.10 0.03 0.13 -0.53 0.52 11 6 -0.01 -0.01 -0.01 0.05 0.02 0.01 -0.06 -0.09 -0.03 12 1 -0.02 0.00 -0.01 0.09 0.04 0.01 -0.23 -0.14 -0.02 13 1 0.01 -0.02 -0.01 -0.01 0.06 0.05 0.00 -0.11 -0.15 14 1 -0.03 -0.02 -0.01 0.09 0.04 0.02 -0.02 -0.08 -0.04 15 8 0.00 -0.01 0.03 0.04 0.00 0.00 -0.06 0.02 -0.06 16 8 -0.01 0.02 0.01 0.06 0.09 0.02 -0.02 0.03 0.03 17 1 -0.07 -0.24 -0.07 -0.21 -0.83 -0.20 -0.17 -0.29 -0.01 18 8 0.03 -0.01 -0.02 -0.10 0.00 0.02 0.17 0.06 -0.09 19 8 -0.02 0.02 -0.02 0.02 -0.05 0.00 0.04 0.00 0.07 20 1 -0.02 0.04 0.02 0.00 -0.08 -0.07 0.06 -0.02 0.23 10 11 12 A A A Frequencies -- 290.3632 320.7988 356.1174 Red. masses -- 1.4682 4.3462 4.7587 Frc consts -- 0.0729 0.2635 0.3556 IR Inten -- 31.1516 0.9218 1.3494 Atom AN X Y Z X Y Z X Y Z 1 1 0.38 -0.13 -0.18 0.13 0.12 0.04 0.01 0.00 -0.04 2 6 0.15 0.00 0.00 0.10 0.18 -0.03 -0.01 0.01 -0.02 3 1 -0.03 -0.11 -0.01 0.20 0.17 -0.02 0.01 -0.05 -0.02 4 1 0.27 0.22 0.13 0.11 0.26 -0.11 -0.01 0.05 -0.07 5 6 -0.01 -0.01 0.03 0.01 0.17 0.04 -0.07 0.02 0.02 6 1 -0.05 0.00 0.03 0.14 0.27 0.05 -0.09 0.03 0.02 7 6 -0.02 -0.01 0.04 -0.09 0.04 -0.12 0.03 -0.01 0.02 8 1 -0.05 0.00 0.04 -0.19 0.09 -0.14 -0.03 -0.04 0.02 9 6 -0.05 0.05 -0.02 -0.06 -0.06 -0.05 0.21 -0.09 -0.06 10 1 -0.07 0.22 -0.15 -0.06 -0.37 0.18 0.24 -0.06 -0.07 11 6 -0.06 0.00 0.00 -0.02 0.02 0.05 0.31 0.04 0.00 12 1 -0.07 -0.01 0.00 0.11 0.05 0.05 0.48 0.15 -0.01 13 1 -0.02 -0.02 -0.01 -0.09 0.06 0.14 0.15 0.13 0.15 14 1 -0.10 -0.02 0.00 0.00 0.05 0.08 0.40 0.08 -0.01 15 8 -0.01 0.02 -0.01 0.10 0.03 0.20 -0.20 0.07 0.00 16 8 -0.03 -0.02 0.01 -0.07 -0.16 -0.07 -0.27 -0.08 0.01 17 1 -0.23 -0.67 -0.14 0.11 -0.02 -0.14 -0.30 -0.20 -0.02 18 8 0.04 -0.02 0.00 -0.05 0.03 -0.13 0.03 0.00 0.02 19 8 -0.01 0.03 -0.02 0.02 -0.18 0.06 0.03 0.03 -0.01 20 1 0.00 0.06 0.00 0.02 -0.32 0.17 0.03 0.02 0.00 13 14 15 A A A Frequencies -- 387.3814 457.8716 485.6691 Red. masses -- 2.6921 1.2031 1.9803 Frc consts -- 0.2380 0.1486 0.2752 IR Inten -- 5.3414 80.2198 57.9706 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.22 -0.21 -0.06 0.05 -0.05 -0.06 0.03 -0.19 2 6 -0.11 0.04 -0.05 -0.02 -0.01 -0.01 -0.01 -0.11 0.00 3 1 -0.19 -0.12 -0.05 -0.03 -0.07 -0.01 -0.01 -0.40 0.01 4 1 -0.16 -0.09 -0.06 -0.04 -0.06 -0.02 -0.05 -0.14 -0.13 5 6 0.00 0.09 0.08 0.02 0.02 0.03 0.00 0.00 0.15 6 1 -0.09 0.12 0.07 0.04 0.01 0.03 -0.05 -0.06 0.15 7 6 0.00 -0.01 0.12 0.01 -0.02 -0.01 -0.06 0.00 0.03 8 1 -0.04 0.08 0.10 -0.02 -0.03 -0.01 -0.23 -0.01 0.02 9 6 0.02 -0.03 0.09 -0.02 0.02 -0.03 -0.02 0.06 -0.13 10 1 -0.07 0.59 -0.39 -0.01 -0.16 0.10 0.11 -0.51 0.32 11 6 -0.01 0.01 -0.01 -0.02 0.00 0.01 0.02 0.01 0.01 12 1 -0.13 0.03 -0.03 0.02 -0.02 0.01 0.21 -0.01 0.03 13 1 -0.01 0.03 -0.08 -0.01 -0.01 0.03 0.01 -0.01 0.13 14 1 0.08 0.00 -0.11 -0.07 0.00 0.04 -0.11 0.01 0.13 15 8 0.03 0.15 -0.05 0.00 0.05 0.01 0.04 0.11 -0.06 16 8 0.02 -0.02 -0.01 -0.02 0.00 0.00 0.05 0.00 -0.01 17 1 -0.03 -0.01 0.03 -0.01 0.00 -0.01 -0.02 -0.05 0.02 18 8 0.09 -0.12 -0.06 0.04 -0.02 0.00 -0.01 -0.01 0.01 19 8 -0.02 -0.13 0.00 0.02 -0.05 0.03 -0.01 0.02 -0.02 20 1 0.00 -0.17 0.15 -0.01 0.63 -0.72 0.00 -0.24 0.27 16 17 18 A A A Frequencies -- 517.5307 553.4285 589.9923 Red. masses -- 3.5556 3.6605 3.1394 Frc consts -- 0.5611 0.6606 0.6439 IR Inten -- 8.9702 4.4924 17.8159 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.20 -0.04 0.05 -0.04 0.07 -0.14 0.10 -0.08 2 6 0.05 -0.14 0.03 0.00 0.05 -0.01 0.04 -0.13 0.03 3 1 0.17 -0.36 0.05 0.00 0.18 -0.02 -0.05 -0.21 0.03 4 1 0.09 0.06 -0.15 0.02 0.10 0.04 -0.05 -0.40 0.07 5 6 -0.07 -0.06 0.11 -0.02 0.00 -0.06 0.20 -0.03 -0.01 6 1 -0.14 -0.17 0.10 -0.11 0.05 -0.07 0.47 -0.12 0.01 7 6 -0.07 0.17 -0.02 0.09 0.07 0.10 0.15 0.00 -0.14 8 1 -0.12 0.39 -0.06 0.21 0.13 0.10 0.32 0.00 -0.12 9 6 0.08 -0.01 0.10 0.08 0.35 -0.01 0.01 0.07 0.09 10 1 0.07 0.36 -0.18 0.28 -0.17 0.42 -0.11 0.15 0.00 11 6 0.08 0.00 -0.01 0.05 0.02 -0.02 -0.07 0.00 0.01 12 1 -0.02 0.04 -0.02 -0.03 -0.15 0.01 -0.28 -0.06 0.01 13 1 0.06 0.03 -0.06 0.36 -0.20 -0.12 0.09 -0.08 -0.15 14 1 0.17 0.01 -0.09 -0.30 -0.08 0.10 -0.11 -0.05 -0.05 15 8 -0.01 -0.05 -0.06 -0.04 -0.07 0.00 -0.02 0.14 0.03 16 8 0.06 0.05 0.01 -0.03 0.01 0.02 -0.14 -0.05 -0.01 17 1 0.00 0.00 0.03 -0.03 0.01 0.01 -0.09 -0.06 -0.04 18 8 -0.14 0.15 -0.14 -0.04 -0.11 -0.01 -0.10 0.05 -0.01 19 8 0.01 -0.13 0.08 -0.06 -0.18 -0.03 0.01 0.00 0.01 20 1 -0.03 0.06 -0.33 -0.05 -0.17 -0.02 0.00 -0.19 0.12 19 20 21 A A A Frequencies -- 885.5937 905.8634 949.2342 Red. masses -- 1.8924 2.3275 2.5729 Frc consts -- 0.8744 1.1253 1.3659 IR Inten -- 4.7398 8.8101 32.4633 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.32 -0.36 -0.21 0.46 -0.17 0.12 -0.23 0.06 2 6 -0.03 0.16 0.02 0.10 0.07 -0.02 -0.04 -0.05 0.03 3 1 0.11 -0.40 0.06 -0.22 0.07 -0.05 0.14 -0.12 0.05 4 1 -0.06 0.34 -0.40 -0.05 -0.45 0.20 0.02 0.22 -0.12 5 6 0.01 -0.01 0.12 0.17 0.02 0.03 -0.01 0.03 -0.02 6 1 0.09 -0.36 0.14 -0.07 0.04 0.00 0.10 -0.05 -0.01 7 6 0.08 -0.01 -0.10 -0.01 0.03 0.13 0.10 0.21 -0.04 8 1 0.05 -0.09 -0.09 -0.07 0.20 0.10 0.27 0.12 0.00 9 6 0.01 0.00 0.01 0.00 -0.04 -0.05 0.03 -0.07 -0.04 10 1 -0.13 -0.02 -0.01 0.19 -0.02 -0.02 0.28 0.04 -0.09 11 6 -0.01 0.01 0.02 -0.07 -0.01 -0.02 -0.14 -0.04 -0.03 12 1 -0.14 -0.02 0.02 0.24 0.02 -0.02 0.31 0.06 -0.03 13 1 0.08 -0.04 -0.08 -0.27 0.08 0.21 -0.49 0.15 0.32 14 1 -0.04 -0.03 -0.04 -0.04 0.08 0.13 0.00 0.12 0.16 15 8 -0.02 -0.10 -0.05 -0.02 -0.13 -0.07 0.03 0.01 -0.01 16 8 -0.01 0.02 0.01 -0.07 0.02 0.03 -0.04 0.00 0.02 17 1 -0.02 0.01 0.02 -0.05 0.03 0.03 0.00 0.01 -0.01 18 8 -0.01 -0.03 0.03 -0.03 0.04 -0.06 0.06 -0.01 0.13 19 8 0.00 0.01 0.00 0.01 0.00 0.02 -0.05 -0.09 -0.08 20 1 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.02 0.00 0.04 22 23 24 A A A Frequencies -- 973.9567 1005.6172 1022.1930 Red. masses -- 2.1020 1.9791 4.8866 Frc consts -- 1.1748 1.1792 3.0083 IR Inten -- 18.1740 5.4095 4.1727 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.18 -0.05 0.06 -0.13 0.05 0.09 -0.29 0.18 2 6 0.06 0.00 0.00 -0.04 0.00 0.00 -0.04 -0.07 -0.01 3 1 -0.10 0.02 -0.02 0.07 0.01 0.01 0.07 0.11 -0.01 4 1 -0.01 -0.26 0.12 0.01 0.17 -0.06 0.04 0.08 0.07 5 6 0.04 0.01 0.00 -0.01 -0.01 0.00 0.00 0.08 0.02 6 1 0.02 0.02 -0.01 -0.03 0.00 0.00 -0.17 0.16 0.00 7 6 -0.09 0.08 -0.05 0.07 -0.02 0.05 -0.02 0.00 -0.01 8 1 -0.26 -0.09 -0.04 0.15 0.07 0.03 -0.31 -0.10 -0.02 9 6 -0.03 0.06 -0.02 0.00 0.08 -0.08 -0.01 -0.05 0.00 10 1 -0.16 -0.06 0.06 0.09 -0.07 0.05 -0.29 -0.08 -0.04 11 6 0.07 -0.07 0.08 -0.03 -0.11 0.08 0.04 0.07 0.02 12 1 -0.39 0.22 0.01 -0.25 0.31 -0.01 -0.21 -0.13 0.05 13 1 -0.06 0.12 -0.23 -0.43 0.25 -0.04 0.36 -0.14 -0.17 14 1 0.53 -0.06 -0.33 0.59 0.02 -0.25 -0.23 -0.09 -0.03 15 8 -0.02 -0.03 -0.01 0.05 0.01 -0.02 0.33 -0.07 -0.16 16 8 0.01 0.00 0.00 -0.04 0.01 0.02 -0.27 0.07 0.15 17 1 -0.01 0.01 0.01 0.01 0.01 -0.01 0.03 0.10 -0.05 18 8 0.07 0.04 0.12 -0.06 -0.07 -0.09 0.02 0.02 0.02 19 8 -0.05 -0.08 -0.09 0.04 0.07 0.07 -0.01 -0.01 -0.02 20 1 -0.02 0.03 0.02 0.01 -0.03 -0.02 0.00 0.04 0.00 25 26 27 A A A Frequencies -- 1030.9393 1071.9860 1127.5070 Red. masses -- 6.9030 2.7016 2.5974 Frc consts -- 4.3227 1.8292 1.9455 IR Inten -- 33.5134 8.1011 6.6858 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.03 0.06 0.06 -0.26 0.19 0.10 0.01 -0.17 2 6 0.07 -0.07 0.00 -0.03 -0.07 -0.02 0.00 -0.07 0.18 3 1 -0.08 0.04 -0.01 0.06 0.15 -0.01 0.15 -0.71 0.22 4 1 0.03 -0.32 0.20 0.05 0.08 0.11 -0.07 -0.05 -0.19 5 6 0.04 0.10 0.00 0.06 0.15 0.10 0.02 0.25 -0.16 6 1 0.00 0.18 -0.01 -0.27 0.40 0.06 -0.01 0.22 -0.17 7 6 -0.10 0.36 -0.20 0.15 -0.02 0.01 -0.02 -0.04 0.06 8 1 -0.43 0.17 -0.18 -0.17 -0.07 -0.01 0.26 -0.09 0.08 9 6 0.00 -0.04 0.04 0.11 -0.08 -0.11 -0.08 0.01 0.01 10 1 -0.07 0.05 -0.04 -0.11 -0.16 -0.11 -0.15 -0.02 0.02 11 6 0.03 0.04 -0.01 -0.09 0.07 0.10 0.05 -0.02 -0.02 12 1 -0.04 -0.09 0.02 -0.51 -0.03 0.10 0.10 0.00 -0.03 13 1 0.20 -0.08 -0.05 0.10 -0.03 -0.14 0.04 -0.01 -0.03 14 1 -0.16 -0.03 0.02 -0.19 -0.09 -0.10 0.06 0.00 -0.01 15 8 -0.06 -0.05 -0.02 -0.12 -0.05 -0.02 -0.03 -0.06 0.00 16 8 0.02 0.00 -0.01 0.06 -0.01 -0.03 0.01 0.00 0.00 17 1 -0.05 0.01 0.04 -0.10 -0.01 0.08 -0.03 0.03 0.04 18 8 -0.04 -0.42 0.01 -0.01 0.04 -0.01 0.01 0.00 -0.03 19 8 0.09 0.18 0.14 0.00 -0.02 -0.01 0.00 0.00 0.00 20 1 0.05 0.04 -0.05 0.00 -0.02 0.03 0.01 0.02 0.02 28 29 30 A A A Frequencies -- 1149.3193 1168.1140 1187.0337 Red. masses -- 2.2721 1.7069 2.4877 Frc consts -- 1.7683 1.3723 2.0653 IR Inten -- 13.4151 0.2160 2.1252 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.38 0.19 0.08 -0.10 -0.02 0.08 -0.06 -0.07 2 6 -0.11 -0.02 -0.07 -0.04 0.00 0.02 -0.05 0.03 0.01 3 1 0.20 0.27 -0.04 0.10 -0.10 0.04 0.10 -0.05 0.02 4 1 0.07 0.38 0.01 -0.02 0.12 -0.09 -0.02 0.19 -0.15 5 6 0.19 0.05 0.10 0.07 0.02 -0.06 0.09 -0.10 -0.11 6 1 0.42 0.09 0.11 0.37 -0.09 -0.03 0.41 -0.35 -0.07 7 6 -0.03 -0.01 0.02 -0.14 -0.06 -0.01 -0.05 0.13 0.19 8 1 -0.08 0.06 0.01 -0.43 -0.31 0.00 0.07 0.27 0.18 9 6 -0.13 0.05 0.07 0.14 0.04 0.03 -0.04 -0.11 -0.13 10 1 -0.24 0.04 0.07 0.63 0.17 0.03 -0.19 -0.19 -0.10 11 6 0.07 -0.05 -0.07 -0.07 0.03 0.04 0.04 0.07 0.07 12 1 0.31 0.03 -0.08 -0.14 0.02 0.04 -0.32 -0.09 0.08 13 1 -0.02 0.00 0.05 -0.07 0.02 0.05 0.25 -0.05 -0.19 14 1 0.14 0.05 0.05 -0.06 0.01 0.02 -0.14 -0.13 -0.15 15 8 -0.07 -0.04 -0.05 0.00 -0.01 -0.01 -0.01 0.04 0.03 16 8 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 17 1 -0.10 -0.01 0.06 0.00 0.00 0.00 0.06 -0.02 -0.05 18 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.02 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 20 1 0.00 0.00 0.02 0.00 0.02 -0.01 -0.01 -0.02 -0.03 31 32 33 A A A Frequencies -- 1281.1439 1322.8006 1374.0493 Red. masses -- 1.3699 1.2479 1.3542 Frc consts -- 1.3247 1.2866 1.5064 IR Inten -- 5.0847 2.2752 2.8019 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.01 0.11 0.06 -0.01 -0.10 -0.05 -0.02 0.13 2 6 0.02 -0.01 -0.03 -0.03 0.01 0.04 0.03 -0.01 -0.02 3 1 -0.06 0.05 -0.04 0.05 -0.04 0.04 -0.11 -0.04 -0.03 4 1 0.02 -0.09 0.11 -0.03 0.09 -0.12 0.01 -0.11 0.06 5 6 -0.05 0.06 0.07 0.06 -0.04 -0.03 -0.10 0.07 -0.02 6 1 0.34 0.03 0.11 -0.30 0.20 -0.08 0.52 -0.31 0.05 7 6 -0.08 -0.04 -0.03 -0.01 -0.08 -0.04 0.03 -0.05 0.03 8 1 0.67 0.27 -0.02 -0.19 0.84 -0.18 -0.27 0.43 -0.06 9 6 -0.04 -0.03 -0.04 0.00 0.01 0.00 0.08 0.02 0.00 10 1 0.44 0.07 -0.01 0.14 0.04 0.00 -0.38 -0.08 -0.01 11 6 0.01 0.03 0.04 -0.01 0.01 0.01 0.00 -0.02 -0.03 12 1 -0.07 -0.04 0.04 0.01 -0.01 0.01 -0.09 0.07 -0.04 13 1 0.13 -0.02 -0.12 0.03 -0.01 -0.02 -0.15 0.06 0.11 14 1 -0.01 -0.07 -0.12 0.02 -0.01 -0.03 -0.09 0.04 0.15 15 8 0.01 -0.03 -0.03 0.00 0.01 0.01 0.01 -0.02 0.00 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 17 1 -0.08 0.02 0.06 0.05 -0.01 -0.04 -0.20 0.04 0.14 18 8 0.01 -0.01 0.02 0.00 -0.01 0.05 0.00 -0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.01 0.02 0.02 0.02 0.06 0.05 0.02 0.04 0.04 34 35 36 A A A Frequencies -- 1376.3908 1405.3744 1409.4906 Red. masses -- 1.1976 1.1892 1.2141 Frc consts -- 1.3367 1.3839 1.4211 IR Inten -- 12.7071 6.6404 33.2518 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.16 -0.14 0.00 0.00 0.00 -0.16 0.17 -0.07 2 6 0.01 0.00 0.05 0.01 0.00 0.00 0.02 -0.06 0.02 3 1 -0.08 0.04 0.04 -0.04 0.01 0.00 -0.07 0.17 -0.01 4 1 -0.01 0.12 -0.20 -0.01 -0.01 -0.03 0.08 0.16 -0.06 5 6 -0.04 -0.10 0.01 -0.02 0.00 -0.02 -0.04 0.04 0.00 6 1 0.41 0.80 0.00 0.04 -0.08 -0.01 0.25 0.01 0.02 7 6 0.01 0.02 0.01 0.05 0.01 0.01 0.02 -0.01 0.01 8 1 -0.02 -0.03 0.01 -0.20 -0.01 0.00 -0.10 0.05 0.00 9 6 0.02 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 10 1 -0.10 -0.03 0.00 0.09 0.01 0.01 -0.06 -0.02 0.00 11 6 0.00 0.00 -0.01 -0.09 0.03 0.03 -0.06 0.01 0.01 12 1 -0.04 0.02 -0.01 0.37 -0.21 0.07 0.21 -0.11 0.03 13 1 -0.04 0.02 0.02 0.32 -0.26 -0.05 0.17 -0.16 0.01 14 1 -0.04 0.00 0.04 0.42 0.06 -0.30 0.25 0.06 -0.14 15 8 0.01 -0.01 -0.03 0.03 0.00 0.02 -0.04 0.00 -0.03 16 8 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 -0.01 0.04 17 1 -0.16 0.02 0.11 -0.45 0.07 0.30 0.62 -0.09 -0.42 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 -0.02 -0.06 -0.07 -0.01 -0.04 -0.04 0.02 0.06 0.06 37 38 39 A A A Frequencies -- 1417.4885 1440.3830 1447.2541 Red. masses -- 1.2688 1.7067 1.1500 Frc consts -- 1.5020 2.0862 1.4192 IR Inten -- 27.3037 2.3401 51.0732 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 0.33 -0.29 0.01 0.04 -0.14 0.02 0.00 -0.03 2 6 0.02 -0.13 0.04 -0.02 -0.02 0.01 -0.01 0.01 0.00 3 1 -0.07 0.51 -0.01 0.14 0.12 0.01 0.03 0.01 0.01 4 1 0.15 0.41 -0.20 0.02 0.07 0.04 -0.01 -0.01 0.00 5 6 0.01 0.05 -0.01 0.05 0.00 0.01 0.01 -0.03 0.00 6 1 -0.13 -0.25 -0.01 -0.20 -0.02 0.00 -0.04 0.06 0.00 7 6 0.00 0.00 0.00 -0.15 -0.01 -0.02 -0.04 0.01 0.00 8 1 0.01 -0.02 0.00 0.48 0.04 0.02 0.14 -0.07 0.03 9 6 -0.02 -0.01 0.00 0.16 0.03 -0.01 0.04 0.01 0.00 10 1 0.11 0.02 0.01 -0.53 -0.12 -0.03 -0.14 -0.03 -0.01 11 6 0.04 -0.01 0.00 -0.08 0.00 -0.02 -0.02 0.00 0.00 12 1 -0.10 0.06 -0.01 0.02 -0.06 0.00 0.01 -0.01 0.00 13 1 -0.08 0.09 -0.02 0.08 -0.18 0.20 0.03 -0.05 0.04 14 1 -0.13 -0.04 0.06 0.22 0.16 0.05 0.06 0.05 0.01 15 8 0.02 0.00 0.02 0.01 0.00 0.01 0.01 0.00 0.00 16 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 -0.24 0.02 0.16 -0.06 0.00 0.04 -0.09 0.02 0.06 18 8 0.00 0.00 0.00 0.03 -0.01 0.01 -0.05 -0.01 -0.01 19 8 0.00 0.00 0.00 -0.01 0.02 0.01 0.04 -0.03 -0.03 20 1 0.01 0.03 0.03 -0.09 -0.27 -0.24 0.24 0.70 0.60 40 41 42 A A A Frequencies -- 1479.6485 1486.6050 1494.5423 Red. masses -- 1.0903 1.0565 1.0739 Frc consts -- 1.4065 1.3757 1.4133 IR Inten -- 7.5673 6.9780 4.3799 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.03 -0.01 0.09 -0.27 0.01 0.55 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 -0.02 3 1 0.01 0.00 0.00 -0.12 -0.04 -0.01 -0.55 -0.30 -0.05 4 1 0.00 0.00 0.01 0.00 0.04 -0.07 0.10 0.33 -0.23 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.05 -0.01 -0.01 6 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.12 0.01 -0.02 7 6 -0.01 0.00 0.00 0.02 0.01 0.01 -0.03 0.00 0.00 8 1 0.02 0.00 0.01 -0.02 0.01 0.00 0.06 -0.01 0.01 9 6 0.03 -0.01 0.00 -0.04 -0.02 -0.02 0.02 0.01 0.00 10 1 -0.07 -0.02 -0.01 0.16 0.03 -0.02 -0.07 -0.01 0.00 11 6 -0.05 -0.04 0.04 -0.01 -0.02 -0.03 0.00 0.00 0.00 12 1 0.40 0.56 -0.05 -0.34 0.36 -0.09 0.06 -0.06 0.01 13 1 0.13 0.03 -0.66 0.34 -0.33 0.17 -0.05 0.05 -0.02 14 1 -0.16 0.00 0.17 0.24 0.37 0.48 -0.03 -0.05 -0.08 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 -0.02 -0.01 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 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1505.8766 3006.4260 3026.7780 Red. masses -- 1.0454 1.0476 1.0822 Frc consts -- 1.3967 5.5791 5.8414 IR Inten -- 9.3624 12.6251 9.8427 Atom AN X Y Z X Y Z X Y Z 1 1 -0.37 0.29 0.09 0.00 0.00 0.00 0.01 0.01 0.00 2 6 -0.02 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.40 -0.32 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.25 0.31 0.58 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.01 0.08 -0.03 0.00 0.00 0.00 0.01 -0.01 -0.17 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.08 8 1 -0.05 0.02 -0.01 0.00 0.00 -0.04 -0.07 0.13 0.97 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 11 6 0.00 0.00 0.00 0.04 -0.04 0.01 0.00 0.00 0.00 12 1 -0.02 0.01 0.00 0.00 0.04 0.35 0.00 0.00 0.00 13 1 0.02 -0.01 0.01 -0.17 -0.23 -0.06 -0.01 -0.01 0.00 14 1 0.01 0.01 0.02 -0.32 0.72 -0.40 -0.01 0.03 -0.02 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 -0.05 0.00 0.03 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3056.0026 3063.4255 3071.6559 Red. masses -- 1.0384 1.0833 1.0857 Frc consts -- 5.7138 5.9899 6.0352 IR Inten -- 9.3130 21.9604 15.4969 Atom AN X Y Z X Y Z X Y Z 1 1 -0.32 -0.31 -0.17 -0.10 -0.09 -0.05 0.00 0.00 0.00 2 6 -0.01 0.04 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 3 1 -0.07 0.05 0.69 0.00 0.00 0.03 0.00 0.00 0.01 4 1 0.46 -0.17 -0.12 0.14 -0.05 -0.03 0.01 0.00 0.00 5 6 0.00 0.00 0.01 0.01 0.00 -0.08 0.00 0.00 0.00 6 1 0.01 0.00 -0.16 -0.08 0.04 0.96 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 -0.02 0.02 0.16 0.00 0.00 0.01 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 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.07 12 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.15 0.81 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 -0.28 -0.10 14 1 0.00 0.00 0.00 0.00 0.01 0.00 0.16 -0.35 0.17 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3125.2312 3134.9538 3142.6151 Red. masses -- 1.0999 1.1019 1.1013 Frc consts -- 6.3294 6.3803 6.4081 IR Inten -- 17.4655 16.8408 16.2396 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.01 0.00 0.27 0.25 0.12 0.51 0.52 0.28 2 6 0.00 0.00 0.00 0.03 -0.04 -0.08 -0.09 -0.03 -0.02 3 1 0.00 0.00 0.01 -0.07 0.03 0.70 -0.03 0.00 0.08 4 1 0.00 0.00 0.00 -0.54 0.19 0.12 0.56 -0.22 -0.14 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.00 0.12 0.00 0.00 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.07 -0.11 0.00 -0.01 -0.02 0.00 -0.02 -0.03 11 6 -0.04 -0.07 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.06 0.44 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 0.53 0.67 0.19 -0.01 -0.01 0.00 -0.01 -0.01 0.00 14 1 -0.05 0.06 -0.06 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 -- 3184.4861 3748.4783 3832.7383 Red. masses -- 1.0884 1.0676 1.0685 Frc consts -- 6.5031 8.8387 9.2475 IR Inten -- 15.6892 89.5071 43.5077 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.15 0.58 0.78 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.07 0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.01 -0.01 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 -0.03 0.02 -0.05 17 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.53 -0.34 0.77 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 0.06 -0.01 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.98 0.13 0.16 -0.01 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 -- 798.589881616.961292255.58548 X 0.99998 0.00568 0.00249 Y -0.00568 0.99998 -0.00280 Z -0.00251 0.00279 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10846 0.05357 0.03840 Rotational constants (GHZ): 2.25991 1.11613 0.80012 Zero-point vibrational energy 428498.1 (Joules/Mol) 102.41350 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 58.69 97.96 132.06 167.40 213.66 (Kelvin) 247.13 295.27 373.97 383.45 417.77 461.56 512.37 557.35 658.77 698.77 744.61 796.26 848.87 1274.17 1303.33 1365.73 1401.30 1446.86 1470.71 1483.29 1542.35 1622.23 1653.61 1680.65 1707.87 1843.28 1903.21 1976.95 1980.32 2022.02 2027.94 2039.45 2072.39 2082.27 2128.88 2138.89 2150.31 2166.62 4325.57 4354.85 4396.90 4407.58 4419.42 4496.50 4510.49 4521.52 4581.76 5393.22 5514.45 Zero-point correction= 0.163206 (Hartree/Particle) Thermal correction to Energy= 0.174945 Thermal correction to Enthalpy= 0.175889 Thermal correction to Gibbs Free Energy= 0.124860 Sum of electronic and zero-point Energies= -497.673109 Sum of electronic and thermal Energies= -497.661371 Sum of electronic and thermal Enthalpies= -497.660427 Sum of electronic and thermal Free Energies= -497.711456 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.779 40.794 107.400 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.456 Vibrational 108.002 34.832 35.953 Vibration 1 0.594 1.981 5.220 Vibration 2 0.598 1.969 4.208 Vibration 3 0.602 1.955 3.622 Vibration 4 0.608 1.936 3.160 Vibration 5 0.618 1.904 2.691 Vibration 6 0.626 1.877 2.416 Vibration 7 0.640 1.832 2.086 Vibration 8 0.668 1.746 1.662 Vibration 9 0.672 1.735 1.619 Vibration 10 0.686 1.692 1.472 Vibration 11 0.706 1.634 1.306 Vibration 12 0.732 1.563 1.139 Vibration 13 0.756 1.497 1.010 Vibration 14 0.816 1.343 0.772 Vibration 15 0.842 1.282 0.695 Vibration 16 0.873 1.211 0.616 Vibration 17 0.909 1.132 0.537 Vibration 18 0.947 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.370446D-57 -57.431275 -132.240398 Total V=0 0.434765D+18 17.638254 40.613582 Vib (Bot) 0.491399D-71 -71.308566 -164.194040 Vib (Bot) 1 0.507175D+01 0.705158 1.623686 Vib (Bot) 2 0.302985D+01 0.481421 1.108514 Vib (Bot) 3 0.223933D+01 0.350118 0.806177 Vib (Bot) 4 0.175788D+01 0.244989 0.564108 Vib (Bot) 5 0.136602D+01 0.135457 0.311901 Vib (Bot) 6 0.117261D+01 0.069152 0.159228 Vib (Bot) 7 0.969627D+00 -0.013395 -0.030844 Vib (Bot) 8 0.747299D+00 -0.126506 -0.291290 Vib (Bot) 9 0.726436D+00 -0.138803 -0.319605 Vib (Bot) 10 0.658470D+00 -0.181464 -0.417836 Vib (Bot) 11 0.585703D+00 -0.232323 -0.534943 Vib (Bot) 12 0.516017D+00 -0.287336 -0.661615 Vib (Bot) 13 0.464315D+00 -0.333188 -0.767193 Vib (Bot) 14 0.372129D+00 -0.429307 -0.988516 Vib (Bot) 15 0.342685D+00 -0.465105 -1.070944 Vib (Bot) 16 0.312598D+00 -0.505014 -1.162837 Vib (Bot) 17 0.282630D+00 -0.548781 -1.263616 Vib (Bot) 18 0.255689D+00 -0.592288 -1.363793 Vib (V=0) 0.576718D+04 3.760964 8.659939 Vib (V=0) 1 0.559634D+01 0.747904 1.722112 Vib (V=0) 2 0.357083D+01 0.552769 1.272798 Vib (V=0) 3 0.279447D+01 0.446300 1.027643 Vib (V=0) 4 0.232761D+01 0.366909 0.844840 Vib (V=0) 5 0.195465D+01 0.291069 0.670212 Vib (V=0) 6 0.177476D+01 0.249139 0.573663 Vib (V=0) 7 0.159095D+01 0.201657 0.464333 Vib (V=0) 8 0.139914D+01 0.145862 0.335859 Vib (V=0) 9 0.138188D+01 0.140470 0.323443 Vib (V=0) 10 0.132679D+01 0.122802 0.282763 Vib (V=0) 11 0.127010D+01 0.103836 0.239092 Vib (V=0) 12 0.121852D+01 0.085833 0.197639 Vib (V=0) 13 0.118234D+01 0.072742 0.167496 Vib (V=0) 14 0.112328D+01 0.050489 0.116254 Vib (V=0) 15 0.110616D+01 0.043819 0.100897 Vib (V=0) 16 0.108968D+01 0.037297 0.085880 Vib (V=0) 17 0.107435D+01 0.031146 0.071717 Vib (V=0) 18 0.106158D+01 0.025954 0.059762 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.610925D+06 5.785988 13.322729 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002960 0.000001615 -0.000006115 2 6 -0.000009435 -0.000019799 0.000012448 3 1 -0.000001351 0.000004411 0.000004885 4 1 0.000008496 0.000006758 -0.000000337 5 6 -0.000005230 -0.000005698 -0.000011267 6 1 0.000001624 0.000007452 -0.000002821 7 6 -0.000010024 0.000026971 0.000015350 8 1 0.000001750 -0.000005209 0.000002607 9 6 0.000008484 -0.000006777 0.000006587 10 1 -0.000002388 0.000003663 -0.000003484 11 6 0.000003496 -0.000000946 -0.000001492 12 1 -0.000001089 -0.000003275 0.000004324 13 1 -0.000002755 0.000002614 -0.000000319 14 1 -0.000000651 -0.000004726 -0.000002591 15 8 0.000009672 0.000009996 -0.000014058 16 8 -0.000027318 -0.000008843 0.000001721 17 1 0.000013512 0.000007709 0.000011690 18 8 0.000011945 -0.000022663 -0.000011480 19 8 -0.000017399 -0.000000488 0.000001636 20 1 0.000015701 0.000007236 -0.000007283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027318 RMS 0.000009597 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019223 RMS 0.000005876 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 --- 0.00032 0.00119 0.00197 0.00446 0.00734 Eigenvalues --- 0.00792 0.00953 0.01126 0.02937 0.03966 Eigenvalues --- 0.04382 0.04451 0.04585 0.05471 0.05598 Eigenvalues --- 0.05641 0.05700 0.06809 0.07569 0.11065 Eigenvalues --- 0.12038 0.12305 0.12728 0.13347 0.13971 Eigenvalues --- 0.14407 0.15568 0.17125 0.18794 0.19097 Eigenvalues --- 0.19517 0.19682 0.21724 0.26331 0.26940 Eigenvalues --- 0.29035 0.30197 0.31352 0.32295 0.32370 Eigenvalues --- 0.33195 0.33789 0.34008 0.34096 0.34279 Eigenvalues --- 0.34608 0.34946 0.35136 0.35880 0.36524 Eigenvalues --- 0.42460 0.44803 0.50594 0.52669 Angle between quadratic step and forces= 78.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045913 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05786 0.00000 0.00000 -0.00001 -0.00001 2.05785 R2 2.06140 0.00000 0.00000 0.00000 0.00000 2.06140 R3 2.05792 -0.00001 0.00000 -0.00004 -0.00004 2.05788 R4 2.86621 0.00000 0.00000 0.00002 0.00002 2.86623 R5 2.06572 0.00000 0.00000 -0.00001 -0.00001 2.06571 R6 2.89227 0.00000 0.00000 0.00002 0.00002 2.89229 R7 2.70129 0.00001 0.00000 0.00001 0.00001 2.70130 R8 2.07111 0.00000 0.00000 0.00000 0.00000 2.07110 R9 2.80633 0.00001 0.00000 0.00005 0.00005 2.80638 R10 2.71042 -0.00002 0.00000 -0.00012 -0.00012 2.71030 R11 2.04617 0.00000 0.00000 -0.00001 -0.00001 2.04616 R12 2.79890 0.00000 0.00000 0.00000 0.00000 2.79890 R13 2.06410 0.00000 0.00000 -0.00002 -0.00002 2.06408 R14 2.05822 0.00000 0.00000 -0.00001 -0.00001 2.05821 R15 2.07242 0.00000 0.00000 -0.00001 -0.00001 2.07241 R16 2.68880 0.00002 0.00000 0.00007 0.00007 2.68888 R17 1.81890 -0.00002 0.00000 -0.00003 -0.00003 1.81887 R18 2.69109 0.00001 0.00000 0.00002 0.00002 2.69111 R19 1.82774 -0.00002 0.00000 -0.00003 -0.00003 1.82770 A1 1.89258 0.00000 0.00000 -0.00004 -0.00004 1.89254 A2 1.88171 0.00000 0.00000 0.00010 0.00010 1.88181 A3 1.93205 0.00001 0.00000 0.00005 0.00005 1.93210 A4 1.90307 0.00000 0.00000 0.00000 0.00000 1.90307 A5 1.92750 -0.00001 0.00000 -0.00014 -0.00014 1.92736 A6 1.92589 0.00000 0.00000 0.00003 0.00003 1.92592 A7 1.93924 0.00001 0.00000 0.00005 0.00005 1.93929 A8 1.96879 -0.00001 0.00000 -0.00002 -0.00002 1.96877 A9 1.94132 0.00000 0.00000 -0.00001 -0.00001 1.94131 A10 1.89053 0.00000 0.00000 -0.00007 -0.00007 1.89046 A11 1.87755 0.00000 0.00000 -0.00004 -0.00004 1.87751 A12 1.84146 0.00001 0.00000 0.00009 0.00009 1.84155 A13 1.91672 0.00000 0.00000 0.00001 0.00001 1.91673 A14 1.95226 -0.00001 0.00000 -0.00006 -0.00006 1.95220 A15 1.93743 0.00001 0.00000 0.00011 0.00011 1.93754 A16 1.92871 0.00000 0.00000 -0.00005 -0.00005 1.92866 A17 1.86801 0.00000 0.00000 0.00005 0.00005 1.86805 A18 1.85826 -0.00001 0.00000 -0.00006 -0.00006 1.85820 A19 2.06973 0.00000 0.00000 -0.00002 -0.00002 2.06971 A20 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10129 A21 2.08607 0.00000 0.00000 0.00003 0.00003 2.08610 A22 1.94316 0.00000 0.00000 -0.00001 -0.00001 1.94315 A23 1.94955 0.00000 0.00000 0.00000 0.00000 1.94956 A24 1.93534 0.00000 0.00000 0.00001 0.00001 1.93535 A25 1.89851 0.00000 0.00000 0.00001 0.00001 1.89852 A26 1.85690 0.00000 0.00000 0.00000 0.00000 1.85691 A27 1.87670 0.00000 0.00000 -0.00001 -0.00001 1.87670 A28 1.89153 -0.00001 0.00000 -0.00005 -0.00005 1.89148 A29 1.77289 -0.00001 0.00000 -0.00005 -0.00005 1.77284 A30 1.91378 0.00001 0.00000 0.00003 0.00003 1.91381 A31 1.77252 0.00001 0.00000 0.00004 0.00004 1.77256 D1 -1.01664 0.00000 0.00000 -0.00108 -0.00108 -1.01772 D2 1.11017 -0.00001 0.00000 -0.00115 -0.00115 1.10902 D3 -3.10785 0.00000 0.00000 -0.00106 -0.00106 -3.10891 D4 -3.11287 0.00000 0.00000 -0.00097 -0.00097 -3.11385 D5 -0.98606 -0.00001 0.00000 -0.00105 -0.00105 -0.98710 D6 1.07911 0.00000 0.00000 -0.00095 -0.00095 1.07815 D7 1.06498 0.00000 0.00000 -0.00091 -0.00091 1.06407 D8 -3.09139 0.00000 0.00000 -0.00098 -0.00098 -3.09237 D9 -1.02622 0.00000 0.00000 -0.00089 -0.00089 -1.02711 D10 1.06387 0.00000 0.00000 -0.00028 -0.00028 1.06359 D11 -1.08425 0.00000 0.00000 -0.00019 -0.00019 -1.08444 D12 3.12606 0.00000 0.00000 -0.00015 -0.00015 3.12591 D13 -3.06524 0.00000 0.00000 -0.00028 -0.00028 -3.06553 D14 1.06983 0.00000 0.00000 -0.00019 -0.00019 1.06963 D15 -1.00305 0.00000 0.00000 -0.00015 -0.00015 -1.00321 D16 -1.05882 0.00000 0.00000 -0.00032 -0.00032 -1.05914 D17 3.07625 0.00000 0.00000 -0.00023 -0.00023 3.07602 D18 1.00337 0.00000 0.00000 -0.00019 -0.00019 1.00318 D19 1.29388 0.00000 0.00000 0.00007 0.00007 1.29395 D20 -0.83358 0.00000 0.00000 0.00004 0.00004 -0.83354 D21 -2.84893 0.00000 0.00000 0.00010 0.00010 -2.84883 D22 -0.45619 0.00000 0.00000 0.00018 0.00018 -0.45601 D23 2.92993 0.00000 0.00000 0.00015 0.00015 2.93008 D24 -2.59750 0.00000 0.00000 0.00024 0.00024 -2.59726 D25 0.78861 0.00000 0.00000 0.00022 0.00022 0.78883 D26 1.66304 0.00001 0.00000 0.00024 0.00024 1.66328 D27 -1.23403 0.00000 0.00000 0.00021 0.00021 -1.23381 D28 -1.50117 0.00000 0.00000 0.00013 0.00013 -1.50104 D29 0.59031 0.00000 0.00000 0.00023 0.00023 0.59054 D30 2.65335 0.00000 0.00000 0.00017 0.00017 2.65353 D31 -0.74978 0.00000 0.00000 0.00014 0.00014 -0.74965 D32 -2.87608 0.00000 0.00000 0.00014 0.00014 -2.87594 D33 1.31410 0.00000 0.00000 0.00014 0.00014 1.31424 D34 2.63861 0.00000 0.00000 0.00012 0.00012 2.63873 D35 0.51231 0.00000 0.00000 0.00012 0.00012 0.51243 D36 -1.58069 0.00000 0.00000 0.00012 0.00012 -1.58057 D37 -1.92425 0.00000 0.00000 0.00021 0.00021 -1.92403 D38 1.30909 0.00000 0.00000 0.00013 0.00013 1.30922 Item Value Threshold Converged? 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LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 2 days 4 hours 3 minutes 17.4 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 14:01:05 2017.