Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8105283/Gau-39585.inp" -scrdir="/scratch/8105283/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 39594. 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 14-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-p05.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 -0.7378 2.49087 -0.62314 6 -1.37767 1.83186 -0.03088 1 -1.25282 2.09547 1.02423 1 -2.42121 1.99935 -0.31661 6 -1.0043 0.37947 -0.28462 1 -1.20135 0.08665 -1.31961 6 0.43385 -0.02287 0.1159 1 0.55107 0.08038 1.20194 6 0.80844 -1.43882 -0.33743 1 0.85911 -1.44858 -1.43467 1 -0.00941 -2.11318 -0.0608 6 2.12754 -1.94008 0.2601 1 2.07648 -1.98075 1.35554 1 2.96452 -1.29106 -0.01891 1 2.35284 -2.95063 -0.09882 8 -1.91896 -0.43022 0.54542 8 -2.45778 -1.44558 -0.11055 8 1.38363 0.84397 -0.52655 8 1.54237 2.05349 0.27752 1 2.49731 2.00081 0.46568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0929 estimate D2E/DX2 ! ! R2 R(2,3) 1.0947 estimate D2E/DX2 ! ! R3 R(2,4) 1.0948 estimate D2E/DX2 ! ! R4 R(2,5) 1.5209 estimate D2E/DX2 ! ! R5 R(5,6) 1.0935 estimate D2E/DX2 ! ! R6 R(5,7) 1.5461 estimate D2E/DX2 ! ! R7 R(5,16) 1.4769 estimate D2E/DX2 ! ! R8 R(7,8) 1.0972 estimate D2E/DX2 ! ! R9 R(7,9) 1.5332 estimate D2E/DX2 ! ! R10 R(7,18) 1.4374 estimate D2E/DX2 ! ! R11 R(9,10) 1.0985 estimate D2E/DX2 ! ! R12 R(9,11) 1.0955 estimate D2E/DX2 ! ! R13 R(9,12) 1.5324 estimate D2E/DX2 ! ! R14 R(12,13) 1.0974 estimate D2E/DX2 ! ! R15 R(12,14) 1.0953 estimate D2E/DX2 ! ! R16 R(12,15) 1.0958 estimate D2E/DX2 ! ! R17 R(16,17) 1.3235 estimate D2E/DX2 ! ! R18 R(18,19) 1.4611 estimate D2E/DX2 ! ! R19 R(19,20) 0.9747 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.0793 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.9269 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.9787 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.8696 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.2699 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.6658 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.6775 estimate D2E/DX2 ! ! A8 A(2,5,7) 115.6976 estimate D2E/DX2 ! ! A9 A(2,5,16) 106.1254 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.0661 estimate D2E/DX2 ! ! A11 A(6,5,16) 105.8746 estimate D2E/DX2 ! ! A12 A(7,5,16) 106.7268 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.3473 estimate D2E/DX2 ! ! A14 A(5,7,9) 113.0159 estimate D2E/DX2 ! ! A15 A(5,7,18) 109.9924 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.6985 estimate D2E/DX2 ! ! A17 A(8,7,18) 108.3636 estimate D2E/DX2 ! ! A18 A(9,7,18) 105.2684 estimate D2E/DX2 ! ! A19 A(7,9,10) 108.3496 estimate D2E/DX2 ! ! A20 A(7,9,11) 108.1453 estimate D2E/DX2 ! ! A21 A(7,9,12) 113.3974 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.3319 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.2966 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.048 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.1803 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.3853 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.5432 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.1685 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.5989 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.8128 estimate D2E/DX2 ! ! A31 A(5,16,17) 113.2153 estimate D2E/DX2 ! ! A32 A(7,18,19) 108.9684 estimate D2E/DX2 ! ! A33 A(18,19,20) 99.6681 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -64.7793 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 62.1638 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -179.6976 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 175.4939 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -57.563 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 60.5756 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 54.985 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -178.0719 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -59.9334 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 64.0218 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -172.1874 estimate D2E/DX2 ! ! D12 D(2,5,7,18) -54.8637 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -168.2298 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -44.439 estimate D2E/DX2 ! ! D15 D(6,5,7,18) 72.8847 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -53.7829 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 70.0079 estimate D2E/DX2 ! ! D18 D(16,5,7,18) -172.6684 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 133.3353 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 14.5209 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -102.7327 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 67.3358 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -47.5284 estimate D2E/DX2 ! ! D24 D(5,7,9,12) -169.8635 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -169.6197 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 75.5161 estimate D2E/DX2 ! ! D27 D(8,7,9,12) -46.819 estimate D2E/DX2 ! ! D28 D(18,7,9,10) -52.7317 estimate D2E/DX2 ! ! D29 D(18,7,9,11) -167.5958 estimate D2E/DX2 ! ! D30 D(18,7,9,12) 70.069 estimate D2E/DX2 ! ! D31 D(5,7,18,19) 84.6451 estimate D2E/DX2 ! ! D32 D(8,7,18,19) -34.8419 estimate D2E/DX2 ! ! D33 D(9,7,18,19) -153.3091 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 60.9333 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -59.7882 estimate D2E/DX2 ! ! D36 D(7,9,12,15) -179.6287 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -177.3477 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 61.9309 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -57.9097 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -60.3394 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 178.9391 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 59.0986 estimate D2E/DX2 ! ! D43 D(7,18,19,20) 120.5517 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.737800 2.490871 -0.623139 2 6 0 -1.377670 1.831861 -0.030876 3 1 0 -1.252816 2.095472 1.024228 4 1 0 -2.421213 1.999351 -0.316607 5 6 0 -1.004301 0.379474 -0.284617 6 1 0 -1.201352 0.086648 -1.319613 7 6 0 0.433845 -0.022868 0.115895 8 1 0 0.551074 0.080375 1.201943 9 6 0 0.808440 -1.438822 -0.337427 10 1 0 0.859111 -1.448579 -1.434667 11 1 0 -0.009412 -2.113181 -0.060798 12 6 0 2.127541 -1.940081 0.260103 13 1 0 2.076479 -1.980754 1.355542 14 1 0 2.964520 -1.291060 -0.018909 15 1 0 2.352841 -2.950630 -0.098823 16 8 0 -1.918957 -0.430215 0.545420 17 8 0 -2.457776 -1.445577 -0.110552 18 8 0 1.383629 0.843966 -0.526549 19 8 0 1.542369 2.053488 0.277520 20 1 0 2.497312 2.000814 0.465676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092933 0.000000 3 H 1.770706 1.094680 0.000000 4 H 1.780290 1.094841 1.781075 0.000000 5 C 2.154905 1.520926 2.172437 2.152363 0.000000 6 H 2.545632 2.176626 3.087331 2.480426 1.093523 7 C 2.870158 2.596757 2.856091 3.525306 1.546141 8 H 3.286733 2.882291 2.710391 3.850059 2.172214 9 C 4.232609 3.945937 4.312089 4.717216 2.568077 10 H 4.327582 4.211307 4.802780 4.888640 2.852490 11 H 4.695111 4.175689 4.520630 4.774426 2.693182 12 C 5.350106 5.157395 5.319435 6.045071 3.935161 13 H 5.641877 5.328164 5.273480 6.234304 4.213313 14 H 5.326844 5.348588 5.508417 6.318350 4.314258 15 H 6.279881 6.065769 6.302789 6.880504 4.732284 16 O 3.360566 2.396267 2.655578 2.626432 1.476873 17 O 4.326279 3.451750 3.908796 3.451279 2.339594 18 O 2.687394 2.974290 3.304848 3.981936 2.444687 19 O 2.490313 2.944631 2.893509 4.008229 3.099008 20 H 3.448423 3.910319 3.792677 4.980347 3.931027 6 7 8 9 10 6 H 0.000000 7 C 2.178657 0.000000 8 H 3.070713 1.097225 0.000000 9 C 2.707584 1.533215 2.178040 0.000000 10 H 2.572094 2.148894 3.063380 1.098453 0.000000 11 H 2.800818 2.144086 2.592363 1.095521 1.756002 12 C 4.205314 2.562247 2.730303 1.532426 2.173185 13 H 4.709011 2.840473 2.568795 2.183519 3.090382 14 H 4.576505 2.833866 3.032497 2.184484 2.542033 15 H 4.831943 3.507198 3.758370 2.174321 2.504369 16 O 2.064086 2.426129 2.606296 3.038980 3.560263 17 O 2.321237 3.230612 3.619993 3.274093 3.571418 18 O 2.807954 1.437437 2.064922 2.361722 2.521024 19 O 3.734608 2.359280 2.393825 3.621193 3.957638 20 H 4.531159 2.911277 2.831610 3.915145 4.265363 11 12 13 14 15 11 H 0.000000 12 C 2.167835 0.000000 13 H 2.524777 1.097382 0.000000 14 H 3.085759 1.095267 1.775784 0.000000 15 H 2.506593 1.095809 1.769806 1.770511 0.000000 16 O 2.616531 4.328423 4.361649 4.990778 5.001580 17 O 2.538239 4.626775 4.795343 5.425271 5.040571 18 O 3.301849 2.987163 3.464297 2.704672 3.939706 19 O 4.459105 4.036251 4.209812 3.646421 5.083276 20 H 4.846214 3.963539 4.101444 3.359991 4.985612 16 17 18 19 20 16 O 0.000000 17 O 1.323475 0.000000 18 O 3.698612 4.491264 0.000000 19 O 4.268645 5.328716 1.461051 0.000000 20 H 5.041795 6.063213 1.887617 0.974727 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 0.737800 2.490871 0.623139 2 6 0 1.377670 1.831861 0.030876 3 1 0 1.252816 2.095472 -1.024228 4 1 0 2.421213 1.999351 0.316607 5 6 0 1.004301 0.379474 0.284617 6 1 0 1.201352 0.086648 1.319613 7 6 0 -0.433845 -0.022868 -0.115895 8 1 0 -0.551074 0.080375 -1.201943 9 6 0 -0.808440 -1.438822 0.337427 10 1 0 -0.859111 -1.448579 1.434667 11 1 0 0.009412 -2.113181 0.060798 12 6 0 -2.127541 -1.940081 -0.260103 13 1 0 -2.076479 -1.980754 -1.355542 14 1 0 -2.964520 -1.291060 0.018909 15 1 0 -2.352841 -2.950630 0.098823 16 8 0 1.918957 -0.430215 -0.545420 17 8 0 2.457776 -1.445577 0.110552 18 8 0 -1.383629 0.843966 0.526549 19 8 0 -1.542369 2.053488 -0.277520 20 1 0 -2.497312 2.000814 -0.465676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7700526 1.3092116 0.8073946 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 498.1891391459 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 = 498.1774072938 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.55D-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) = -497.858589875 A.U. after 19 cycles NFock= 19 Conv=0.57D-08 -V/T= 2.0064 = 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 ********************************************************************** 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 -- -19.37268 -19.32867 -19.32557 -19.32482 -10.36090 Alpha occ. eigenvalues -- -10.36023 -10.29850 -10.28880 -10.28429 -1.29213 Alpha occ. eigenvalues -- -1.23292 -1.03803 -0.98872 -0.88551 -0.85172 Alpha occ. eigenvalues -- -0.78995 -0.71407 -0.69361 -0.64303 -0.62199 Alpha occ. eigenvalues -- -0.59751 -0.58472 -0.56321 -0.53768 -0.52805 Alpha occ. eigenvalues -- -0.52702 -0.49982 -0.48554 -0.48127 -0.45489 Alpha occ. eigenvalues -- -0.44931 -0.43641 -0.42845 -0.41552 -0.37756 Alpha occ. eigenvalues -- -0.37005 -0.35573 Alpha virt. eigenvalues -- 0.02705 0.03450 0.03793 0.04188 0.05392 Alpha virt. eigenvalues -- 0.05502 0.05835 0.06229 0.06860 0.07875 Alpha virt. eigenvalues -- 0.08031 0.08377 0.09876 0.10788 0.10998 Alpha virt. eigenvalues -- 0.11719 0.12004 0.12645 0.12768 0.13072 Alpha virt. eigenvalues -- 0.13508 0.13694 0.14420 0.14641 0.14964 Alpha virt. eigenvalues -- 0.15862 0.16224 0.16563 0.17487 0.17524 Alpha virt. eigenvalues -- 0.18251 0.18573 0.19328 0.19752 0.20284 Alpha virt. eigenvalues -- 0.21275 0.21474 0.22028 0.22756 0.23127 Alpha virt. eigenvalues -- 0.23800 0.23851 0.24120 0.24509 0.24827 Alpha virt. eigenvalues -- 0.25317 0.26013 0.26747 0.27351 0.27375 Alpha virt. eigenvalues -- 0.28667 0.28964 0.29498 0.29793 0.30513 Alpha virt. eigenvalues -- 0.30757 0.31840 0.31967 0.32406 0.32966 Alpha virt. eigenvalues -- 0.33516 0.34052 0.34204 0.34761 0.35654 Alpha virt. eigenvalues -- 0.36226 0.36524 0.37663 0.37885 0.38018 Alpha virt. eigenvalues -- 0.38642 0.38933 0.39180 0.39397 0.39670 Alpha virt. eigenvalues -- 0.40555 0.40758 0.41269 0.41325 0.42352 Alpha virt. eigenvalues -- 0.42609 0.43228 0.43407 0.43855 0.44298 Alpha virt. eigenvalues -- 0.44782 0.44988 0.46018 0.46729 0.46977 Alpha virt. eigenvalues -- 0.47071 0.47456 0.48388 0.48787 0.49588 Alpha virt. eigenvalues -- 0.50612 0.50770 0.51246 0.52157 0.52705 Alpha virt. eigenvalues -- 0.53028 0.53944 0.54333 0.55306 0.55443 Alpha virt. eigenvalues -- 0.56082 0.56411 0.56552 0.57075 0.57813 Alpha virt. eigenvalues -- 0.58008 0.58857 0.59740 0.59902 0.61078 Alpha virt. eigenvalues -- 0.61125 0.62053 0.63540 0.64034 0.64758 Alpha virt. eigenvalues -- 0.65105 0.66451 0.67077 0.67822 0.69999 Alpha virt. eigenvalues -- 0.70359 0.71116 0.72545 0.73004 0.73201 Alpha virt. eigenvalues -- 0.74235 0.74967 0.75370 0.75857 0.76073 Alpha virt. eigenvalues -- 0.76589 0.77478 0.78101 0.78593 0.79493 Alpha virt. eigenvalues -- 0.79951 0.80494 0.81154 0.81526 0.82103 Alpha virt. eigenvalues -- 0.82880 0.83868 0.84829 0.85783 0.86217 Alpha virt. eigenvalues -- 0.86591 0.87200 0.87478 0.88237 0.88705 Alpha virt. eigenvalues -- 0.89319 0.90072 0.90163 0.91018 0.92017 Alpha virt. eigenvalues -- 0.92182 0.92649 0.93285 0.93562 0.94077 Alpha virt. eigenvalues -- 0.94475 0.95199 0.96280 0.96917 0.97281 Alpha virt. eigenvalues -- 0.98005 0.99110 0.99511 0.99905 1.00744 Alpha virt. eigenvalues -- 1.01501 1.01882 1.02932 1.03116 1.04158 Alpha virt. eigenvalues -- 1.04918 1.05140 1.06154 1.06610 1.07045 Alpha virt. eigenvalues -- 1.07851 1.08321 1.08921 1.09689 1.11115 Alpha virt. eigenvalues -- 1.11525 1.12323 1.13510 1.13673 1.13748 Alpha virt. eigenvalues -- 1.15121 1.15733 1.16227 1.17115 1.18000 Alpha virt. eigenvalues -- 1.18848 1.19743 1.20336 1.20910 1.21084 Alpha virt. eigenvalues -- 1.21860 1.22421 1.23004 1.23611 1.24289 Alpha virt. eigenvalues -- 1.25860 1.26571 1.27107 1.28511 1.29155 Alpha virt. eigenvalues -- 1.30139 1.31001 1.31144 1.32444 1.33114 Alpha virt. eigenvalues -- 1.34689 1.35077 1.35701 1.36839 1.37354 Alpha virt. eigenvalues -- 1.38711 1.39012 1.39852 1.40305 1.40911 Alpha virt. eigenvalues -- 1.41739 1.42703 1.43751 1.44431 1.45397 Alpha virt. eigenvalues -- 1.46150 1.47806 1.48380 1.49837 1.50286 Alpha virt. eigenvalues -- 1.50870 1.51110 1.52272 1.52333 1.52685 Alpha virt. eigenvalues -- 1.53742 1.54706 1.55269 1.55995 1.56848 Alpha virt. eigenvalues -- 1.57296 1.58018 1.58812 1.59083 1.59614 Alpha virt. eigenvalues -- 1.60773 1.61951 1.62825 1.63253 1.63707 Alpha virt. eigenvalues -- 1.64161 1.65305 1.65474 1.66866 1.67375 Alpha virt. eigenvalues -- 1.68327 1.68517 1.69248 1.71088 1.71917 Alpha virt. eigenvalues -- 1.72927 1.73487 1.74507 1.75249 1.75843 Alpha virt. eigenvalues -- 1.76501 1.77850 1.78348 1.78426 1.79925 Alpha virt. eigenvalues -- 1.81041 1.81510 1.82677 1.83405 1.83687 Alpha virt. eigenvalues -- 1.84865 1.85257 1.85807 1.86754 1.88290 Alpha virt. eigenvalues -- 1.90060 1.90428 1.91655 1.92512 1.93758 Alpha virt. eigenvalues -- 1.94666 1.95603 1.97030 1.98227 1.99081 Alpha virt. eigenvalues -- 1.99646 2.00631 2.01118 2.04325 2.04403 Alpha virt. eigenvalues -- 2.05813 2.07060 2.07391 2.08676 2.09712 Alpha virt. eigenvalues -- 2.10611 2.11870 2.12288 2.13666 2.13781 Alpha virt. eigenvalues -- 2.14803 2.15450 2.15904 2.17438 2.17944 Alpha virt. eigenvalues -- 2.19882 2.20332 2.20803 2.22455 2.22848 Alpha virt. eigenvalues -- 2.24277 2.25250 2.26451 2.27162 2.27869 Alpha virt. eigenvalues -- 2.30507 2.31430 2.33346 2.34231 2.35264 Alpha virt. eigenvalues -- 2.36470 2.38112 2.39538 2.40566 2.41527 Alpha virt. eigenvalues -- 2.41772 2.42274 2.45623 2.47100 2.49018 Alpha virt. eigenvalues -- 2.49652 2.50591 2.51286 2.52491 2.53497 Alpha virt. eigenvalues -- 2.55272 2.56968 2.58499 2.60675 2.61396 Alpha virt. eigenvalues -- 2.62720 2.65687 2.66554 2.69685 2.70538 Alpha virt. eigenvalues -- 2.70945 2.73781 2.74823 2.78005 2.78572 Alpha virt. eigenvalues -- 2.80909 2.82254 2.84559 2.85160 2.89017 Alpha virt. eigenvalues -- 2.90082 2.91476 2.92977 2.96083 2.98758 Alpha virt. eigenvalues -- 3.00496 3.02374 3.03772 3.04522 3.08932 Alpha virt. eigenvalues -- 3.12333 3.12665 3.13380 3.17410 3.20651 Alpha virt. eigenvalues -- 3.21487 3.22658 3.24549 3.26237 3.27608 Alpha virt. eigenvalues -- 3.29229 3.30770 3.32483 3.33222 3.34180 Alpha virt. eigenvalues -- 3.35797 3.36721 3.38593 3.40569 3.40988 Alpha virt. eigenvalues -- 3.42646 3.45079 3.45698 3.47209 3.47734 Alpha virt. eigenvalues -- 3.48617 3.50316 3.50900 3.53630 3.54175 Alpha virt. eigenvalues -- 3.54628 3.55937 3.57449 3.58320 3.59337 Alpha virt. eigenvalues -- 3.61224 3.61580 3.63208 3.64780 3.65603 Alpha virt. eigenvalues -- 3.67370 3.68954 3.69710 3.71554 3.72288 Alpha virt. eigenvalues -- 3.73841 3.74034 3.75020 3.76248 3.79476 Alpha virt. eigenvalues -- 3.79737 3.80816 3.83137 3.84120 3.86527 Alpha virt. eigenvalues -- 3.87943 3.88419 3.90471 3.91225 3.94220 Alpha virt. eigenvalues -- 3.95211 3.96291 3.96890 3.98924 4.00187 Alpha virt. eigenvalues -- 4.01948 4.02565 4.04508 4.04800 4.05952 Alpha virt. eigenvalues -- 4.07046 4.07452 4.09671 4.09777 4.11038 Alpha virt. eigenvalues -- 4.12350 4.12998 4.15288 4.17591 4.18022 Alpha virt. eigenvalues -- 4.19135 4.19938 4.21355 4.23028 4.25099 Alpha virt. eigenvalues -- 4.26070 4.28687 4.30295 4.31897 4.32084 Alpha virt. eigenvalues -- 4.34157 4.35482 4.35936 4.38351 4.39279 Alpha virt. eigenvalues -- 4.41498 4.42239 4.44013 4.45467 4.46534 Alpha virt. eigenvalues -- 4.48259 4.49854 4.51484 4.54162 4.55730 Alpha virt. eigenvalues -- 4.57387 4.58184 4.58886 4.60516 4.61024 Alpha virt. eigenvalues -- 4.61526 4.63849 4.65581 4.65678 4.67824 Alpha virt. eigenvalues -- 4.69204 4.71150 4.72456 4.74124 4.77563 Alpha virt. eigenvalues -- 4.79453 4.81686 4.82589 4.85383 4.87870 Alpha virt. eigenvalues -- 4.89588 4.91368 4.93137 4.95349 4.95818 Alpha virt. eigenvalues -- 4.97298 4.97722 4.99229 4.99809 5.02693 Alpha virt. eigenvalues -- 5.04153 5.04922 5.05631 5.06866 5.10031 Alpha virt. eigenvalues -- 5.10682 5.14238 5.15286 5.15751 5.17431 Alpha virt. eigenvalues -- 5.19546 5.19819 5.21351 5.21985 5.24843 Alpha virt. eigenvalues -- 5.25240 5.27211 5.29341 5.32532 5.34058 Alpha virt. eigenvalues -- 5.37817 5.39601 5.41609 5.44214 5.45776 Alpha virt. eigenvalues -- 5.48392 5.49502 5.52242 5.53291 5.54893 Alpha virt. eigenvalues -- 5.58988 5.61145 5.64558 5.65308 5.67963 Alpha virt. eigenvalues -- 5.73442 5.75065 5.78813 5.82578 5.85047 Alpha virt. eigenvalues -- 5.88578 5.90394 5.91796 5.94095 5.95914 Alpha virt. eigenvalues -- 5.96182 6.00398 6.04302 6.05706 6.08247 Alpha virt. eigenvalues -- 6.16326 6.19007 6.21346 6.22723 6.26109 Alpha virt. eigenvalues -- 6.29440 6.32036 6.37136 6.37855 6.42020 Alpha virt. eigenvalues -- 6.43983 6.46298 6.48629 6.53036 6.54770 Alpha virt. eigenvalues -- 6.56061 6.57528 6.60144 6.62182 6.63772 Alpha virt. eigenvalues -- 6.65361 6.68472 6.69864 6.71380 6.74894 Alpha virt. eigenvalues -- 6.79714 6.80522 6.81968 6.85145 6.88104 Alpha virt. eigenvalues -- 6.89502 6.93351 6.95673 6.97438 6.99542 Alpha virt. eigenvalues -- 7.04245 7.07217 7.10162 7.12908 7.15081 Alpha virt. eigenvalues -- 7.17117 7.18454 7.21467 7.23292 7.31224 Alpha virt. eigenvalues -- 7.37022 7.46179 7.48762 7.56718 7.66511 Alpha virt. eigenvalues -- 7.79743 7.83644 7.85666 8.14426 8.27308 Alpha virt. eigenvalues -- 8.30639 13.28505 14.80309 15.13082 15.51708 Alpha virt. eigenvalues -- 17.09210 17.28883 17.55098 17.93860 18.91379 Beta occ. eigenvalues -- -19.36379 -19.32857 -19.32483 -19.30862 -10.36119 Beta occ. eigenvalues -- -10.35998 -10.29850 -10.28867 -10.28428 -1.26345 Beta occ. eigenvalues -- -1.23272 -1.03706 -0.96046 -0.88311 -0.83865 Beta occ. eigenvalues -- -0.78871 -0.71077 -0.69218 -0.64065 -0.61154 Beta occ. eigenvalues -- -0.57837 -0.57293 -0.55045 -0.53173 -0.52676 Beta occ. eigenvalues -- -0.50276 -0.49253 -0.48249 -0.46680 -0.45361 Beta occ. eigenvalues -- -0.44784 -0.43408 -0.42750 -0.40683 -0.36756 Beta occ. eigenvalues -- -0.34900 Beta virt. eigenvalues -- -0.03533 0.02706 0.03461 0.03811 0.04185 Beta virt. eigenvalues -- 0.05422 0.05513 0.05847 0.06274 0.06922 Beta virt. eigenvalues -- 0.07881 0.08045 0.08387 0.09898 0.10808 Beta virt. eigenvalues -- 0.11027 0.11731 0.12156 0.12776 0.12871 Beta virt. eigenvalues -- 0.13093 0.13530 0.13846 0.14466 0.14662 Beta virt. eigenvalues -- 0.15135 0.15967 0.16360 0.16630 0.17520 Beta virt. eigenvalues -- 0.17616 0.18289 0.18614 0.19356 0.19772 Beta virt. eigenvalues -- 0.20318 0.21507 0.21804 0.22273 0.22852 Beta virt. eigenvalues -- 0.23427 0.23850 0.23873 0.24172 0.24547 Beta virt. eigenvalues -- 0.24908 0.25451 0.26066 0.26819 0.27390 Beta virt. eigenvalues -- 0.27501 0.28679 0.28991 0.29620 0.29856 Beta virt. eigenvalues -- 0.30560 0.31068 0.31853 0.32015 0.32414 Beta virt. eigenvalues -- 0.33008 0.33546 0.34083 0.34262 0.34796 Beta virt. eigenvalues -- 0.35683 0.36296 0.36601 0.37719 0.37893 Beta virt. eigenvalues -- 0.38107 0.38668 0.38974 0.39200 0.39413 Beta virt. eigenvalues -- 0.39684 0.40569 0.40791 0.41287 0.41362 Beta virt. eigenvalues -- 0.42386 0.42630 0.43237 0.43418 0.43893 Beta virt. eigenvalues -- 0.44321 0.44790 0.45018 0.46037 0.46777 Beta virt. eigenvalues -- 0.46993 0.47081 0.47488 0.48408 0.48807 Beta virt. eigenvalues -- 0.49645 0.50630 0.50847 0.51276 0.52207 Beta virt. eigenvalues -- 0.52709 0.53051 0.53964 0.54341 0.55312 Beta virt. eigenvalues -- 0.55484 0.56127 0.56461 0.56551 0.57132 Beta virt. eigenvalues -- 0.57818 0.58106 0.58887 0.59769 0.59997 Beta virt. eigenvalues -- 0.61145 0.61279 0.62076 0.63591 0.64068 Beta virt. eigenvalues -- 0.64906 0.65266 0.66490 0.67117 0.67881 Beta virt. eigenvalues -- 0.70065 0.70386 0.71182 0.72614 0.73039 Beta virt. eigenvalues -- 0.73246 0.74338 0.75021 0.75381 0.75925 Beta virt. eigenvalues -- 0.76130 0.76655 0.77519 0.78136 0.78724 Beta virt. eigenvalues -- 0.79543 0.80032 0.80538 0.81267 0.81582 Beta virt. eigenvalues -- 0.82178 0.82967 0.83979 0.85016 0.85862 Beta virt. eigenvalues -- 0.86297 0.86679 0.87277 0.87610 0.88360 Beta virt. eigenvalues -- 0.88786 0.89372 0.90082 0.90265 0.91165 Beta virt. eigenvalues -- 0.92063 0.92335 0.92705 0.93323 0.93617 Beta virt. eigenvalues -- 0.94216 0.94546 0.95248 0.96438 0.96983 Beta virt. eigenvalues -- 0.97334 0.98096 0.99144 0.99581 0.99983 Beta virt. eigenvalues -- 1.00818 1.01564 1.01950 1.02992 1.03160 Beta virt. eigenvalues -- 1.04246 1.04968 1.05307 1.06268 1.06752 Beta virt. eigenvalues -- 1.07258 1.07939 1.08331 1.09017 1.09740 Beta virt. eigenvalues -- 1.11167 1.11566 1.12392 1.13599 1.13721 Beta virt. eigenvalues -- 1.13830 1.15190 1.15773 1.16286 1.17146 Beta virt. eigenvalues -- 1.18080 1.18893 1.19774 1.20409 1.20976 Beta virt. eigenvalues -- 1.21140 1.21887 1.22449 1.23136 1.23631 Beta virt. eigenvalues -- 1.24355 1.25894 1.26625 1.27162 1.28555 Beta virt. eigenvalues -- 1.29237 1.30216 1.31017 1.31311 1.32496 Beta virt. eigenvalues -- 1.33126 1.34775 1.35123 1.35802 1.36905 Beta virt. eigenvalues -- 1.37406 1.38783 1.39054 1.39958 1.40371 Beta virt. eigenvalues -- 1.40975 1.41835 1.42793 1.43892 1.44461 Beta virt. eigenvalues -- 1.45492 1.46199 1.47876 1.48551 1.50002 Beta virt. eigenvalues -- 1.50350 1.50999 1.51135 1.52373 1.52387 Beta virt. eigenvalues -- 1.52931 1.53808 1.54761 1.55280 1.56061 Beta virt. eigenvalues -- 1.56892 1.57330 1.58080 1.58867 1.59186 Beta virt. eigenvalues -- 1.59708 1.60849 1.62015 1.62863 1.63325 Beta virt. eigenvalues -- 1.63746 1.64271 1.65431 1.65508 1.66918 Beta virt. eigenvalues -- 1.67436 1.68403 1.68537 1.69293 1.71173 Beta virt. eigenvalues -- 1.71978 1.72966 1.73523 1.74541 1.75310 Beta virt. eigenvalues -- 1.75962 1.76620 1.77907 1.78398 1.78551 Beta virt. eigenvalues -- 1.80023 1.81105 1.81541 1.82725 1.83492 Beta virt. eigenvalues -- 1.83780 1.84978 1.85305 1.85859 1.86806 Beta virt. eigenvalues -- 1.88366 1.90139 1.90535 1.91897 1.92569 Beta virt. eigenvalues -- 1.93865 1.94726 1.95668 1.97213 1.98296 Beta virt. eigenvalues -- 1.99265 1.99745 2.00837 2.01345 2.04531 Beta virt. eigenvalues -- 2.04617 2.06003 2.07206 2.07682 2.09053 Beta virt. eigenvalues -- 2.10109 2.11007 2.11956 2.12470 2.13799 Beta virt. eigenvalues -- 2.14126 2.15223 2.15637 2.16081 2.17605 Beta virt. eigenvalues -- 2.18706 2.20485 2.20539 2.21196 2.22668 Beta virt. eigenvalues -- 2.23242 2.24846 2.25605 2.26724 2.27469 Beta virt. eigenvalues -- 2.28116 2.30818 2.31659 2.33699 2.34470 Beta virt. eigenvalues -- 2.35791 2.36579 2.38263 2.39992 2.40926 Beta virt. eigenvalues -- 2.41628 2.42225 2.42798 2.45839 2.47338 Beta virt. eigenvalues -- 2.49228 2.49956 2.50734 2.51487 2.52745 Beta virt. eigenvalues -- 2.53624 2.55511 2.57222 2.58849 2.60985 Beta virt. eigenvalues -- 2.61542 2.63065 2.65915 2.66728 2.69862 Beta virt. eigenvalues -- 2.70880 2.71186 2.74036 2.74930 2.78141 Beta virt. eigenvalues -- 2.78747 2.81167 2.82577 2.84744 2.85379 Beta virt. eigenvalues -- 2.89308 2.90313 2.91633 2.93118 2.96296 Beta virt. eigenvalues -- 2.99049 3.00733 3.02863 3.04036 3.04831 Beta virt. eigenvalues -- 3.09042 3.12469 3.12828 3.13487 3.17526 Beta virt. eigenvalues -- 3.20816 3.21903 3.22765 3.24635 3.26321 Beta virt. eigenvalues -- 3.28017 3.30355 3.31381 3.32586 3.33362 Beta virt. eigenvalues -- 3.34372 3.35902 3.36839 3.38778 3.40678 Beta virt. eigenvalues -- 3.41029 3.42714 3.45153 3.45741 3.47256 Beta virt. eigenvalues -- 3.47838 3.48653 3.50412 3.50973 3.53715 Beta virt. eigenvalues -- 3.54272 3.54695 3.55964 3.57474 3.58502 Beta virt. eigenvalues -- 3.59373 3.61271 3.61623 3.63296 3.64812 Beta virt. eigenvalues -- 3.65673 3.67400 3.69002 3.69797 3.71627 Beta virt. eigenvalues -- 3.72341 3.73936 3.74071 3.75072 3.76270 Beta virt. eigenvalues -- 3.79567 3.79758 3.80852 3.83205 3.84212 Beta virt. eigenvalues -- 3.86554 3.87996 3.88466 3.90504 3.91301 Beta virt. eigenvalues -- 3.94269 3.95255 3.96311 3.96958 3.98983 Beta virt. eigenvalues -- 4.00209 4.02054 4.02620 4.04580 4.04856 Beta virt. eigenvalues -- 4.06007 4.07095 4.07529 4.09800 4.09838 Beta virt. eigenvalues -- 4.11267 4.12423 4.13082 4.15427 4.17672 Beta virt. eigenvalues -- 4.18092 4.19372 4.20005 4.21449 4.23086 Beta virt. eigenvalues -- 4.25173 4.26177 4.28784 4.30475 4.31944 Beta virt. eigenvalues -- 4.32194 4.34476 4.35622 4.35975 4.38580 Beta virt. eigenvalues -- 4.39470 4.41585 4.43525 4.44101 4.45546 Beta virt. eigenvalues -- 4.47129 4.48529 4.50061 4.51675 4.54547 Beta virt. eigenvalues -- 4.55829 4.57477 4.58652 4.59180 4.61027 Beta virt. eigenvalues -- 4.61342 4.61894 4.64231 4.65781 4.66245 Beta virt. eigenvalues -- 4.68027 4.69338 4.71257 4.72498 4.74477 Beta virt. eigenvalues -- 4.78128 4.79525 4.81819 4.82652 4.85413 Beta virt. eigenvalues -- 4.87964 4.89719 4.91893 4.93191 4.95419 Beta virt. eigenvalues -- 4.95873 4.97351 4.98061 4.99297 4.99887 Beta virt. eigenvalues -- 5.02805 5.04251 5.04991 5.05650 5.06967 Beta virt. eigenvalues -- 5.10065 5.10813 5.14284 5.15365 5.15776 Beta virt. eigenvalues -- 5.17516 5.19575 5.19894 5.21368 5.22008 Beta virt. eigenvalues -- 5.24865 5.25316 5.27324 5.29437 5.32595 Beta virt. eigenvalues -- 5.34130 5.37862 5.39621 5.41632 5.44258 Beta virt. eigenvalues -- 5.45890 5.48489 5.49599 5.52297 5.53377 Beta virt. eigenvalues -- 5.54952 5.59030 5.61195 5.64601 5.65381 Beta virt. eigenvalues -- 5.68460 5.73659 5.75096 5.79152 5.82892 Beta virt. eigenvalues -- 5.85095 5.88674 5.90583 5.92132 5.95248 Beta virt. eigenvalues -- 5.95982 5.96769 6.01119 6.04719 6.06355 Beta virt. eigenvalues -- 6.08508 6.16414 6.20468 6.22785 6.23998 Beta virt. eigenvalues -- 6.29236 6.30097 6.34721 6.37501 6.38518 Beta virt. eigenvalues -- 6.42399 6.45568 6.47216 6.48831 6.53238 Beta virt. eigenvalues -- 6.55129 6.57063 6.58908 6.61851 6.63691 Beta virt. eigenvalues -- 6.64598 6.65973 6.69009 6.70804 6.72934 Beta virt. eigenvalues -- 6.75226 6.80322 6.84781 6.85134 6.86625 Beta virt. eigenvalues -- 6.88550 6.90929 6.94736 6.96971 6.98594 Beta virt. eigenvalues -- 7.00116 7.05902 7.07816 7.10781 7.14629 Beta virt. eigenvalues -- 7.17694 7.18052 7.20193 7.21966 7.25647 Beta virt. eigenvalues -- 7.31313 7.38911 7.47308 7.50225 7.57183 Beta virt. eigenvalues -- 7.66566 7.80143 7.84593 7.86537 8.14447 Beta virt. eigenvalues -- 8.28056 8.30887 13.31331 14.80604 15.14030 Beta virt. eigenvalues -- 15.51869 17.09215 17.28892 17.55120 17.93869 Beta virt. eigenvalues -- 18.91401 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.325442 0.311502 -0.009601 -0.004303 0.008782 0.009169 2 C 0.311502 6.310759 0.392559 0.509662 -0.242308 -0.136609 3 H -0.009601 0.392559 0.428415 -0.023462 -0.039899 -0.010236 4 H -0.004303 0.509662 -0.023462 0.445434 -0.070462 -0.033809 5 C 0.008782 -0.242308 -0.039899 -0.070462 5.992712 0.385248 6 H 0.009169 -0.136609 -0.010236 -0.033809 0.385248 0.609510 7 C 0.006818 0.005394 -0.029528 0.002719 -0.246567 -0.088267 8 H 0.003370 -0.047145 -0.021312 -0.004408 -0.073244 0.005340 9 C 0.000542 -0.004292 0.004214 -0.000548 0.032982 -0.006002 10 H -0.000332 0.003060 0.000686 0.000652 -0.011537 -0.023912 11 H -0.001422 0.005612 0.002546 -0.000544 0.024550 0.006214 12 C 0.001572 -0.004684 -0.000141 -0.000776 -0.039308 0.002006 13 H -0.000096 -0.000658 0.000193 0.000005 0.008825 0.001090 14 H 0.000037 0.000418 -0.000104 0.000018 0.001783 0.001590 15 H 0.000202 0.000019 0.000012 -0.000067 -0.003433 -0.001262 16 O -0.002696 0.026268 0.018090 0.015385 -0.078872 -0.100057 17 O -0.001251 -0.001678 0.000258 -0.005130 -0.043724 -0.006988 18 O 0.013527 0.011727 -0.000984 -0.004032 0.040840 0.012760 19 O -0.021060 -0.031745 0.004430 0.000163 0.055751 0.001478 20 H 0.001644 0.003457 0.001040 -0.000604 -0.019171 0.000175 7 8 9 10 11 12 1 H 0.006818 0.003370 0.000542 -0.000332 -0.001422 0.001572 2 C 0.005394 -0.047145 -0.004292 0.003060 0.005612 -0.004684 3 H -0.029528 -0.021312 0.004214 0.000686 0.002546 -0.000141 4 H 0.002719 -0.004408 -0.000548 0.000652 -0.000544 -0.000776 5 C -0.246567 -0.073244 0.032982 -0.011537 0.024550 -0.039308 6 H -0.088267 0.005340 -0.006002 -0.023912 0.006214 0.002006 7 C 5.626062 0.298411 -0.121012 -0.076659 -0.023761 0.048166 8 H 0.298411 0.596238 -0.084438 0.005880 -0.017250 0.000285 9 C -0.121012 -0.084438 5.852945 0.476116 0.404019 -0.045544 10 H -0.076659 0.005880 0.476116 0.496558 -0.030877 -0.034706 11 H -0.023761 -0.017250 0.404019 -0.030877 0.399049 -0.048502 12 C 0.048166 0.000285 -0.045544 -0.034706 -0.048502 5.947436 13 H -0.001058 -0.011872 0.011946 -0.002525 -0.004541 0.384696 14 H -0.011742 -0.004503 0.016821 -0.011602 0.004161 0.372082 15 H 0.000404 0.000782 -0.041105 0.006372 -0.007099 0.425017 16 O 0.068963 0.034886 0.018509 0.004635 -0.028792 0.005385 17 O 0.002267 -0.005955 0.016017 -0.008541 -0.004955 -0.001196 18 O -0.096308 -0.066391 0.021288 0.018406 -0.001839 -0.011543 19 O -0.149114 0.035233 -0.000562 0.000692 -0.003349 0.001866 20 H 0.006818 0.016452 0.000524 -0.001388 0.000769 0.001259 13 14 15 16 17 18 1 H -0.000096 0.000037 0.000202 -0.002696 -0.001251 0.013527 2 C -0.000658 0.000418 0.000019 0.026268 -0.001678 0.011727 3 H 0.000193 -0.000104 0.000012 0.018090 0.000258 -0.000984 4 H 0.000005 0.000018 -0.000067 0.015385 -0.005130 -0.004032 5 C 0.008825 0.001783 -0.003433 -0.078872 -0.043724 0.040840 6 H 0.001090 0.001590 -0.001262 -0.100057 -0.006988 0.012760 7 C -0.001058 -0.011742 0.000404 0.068963 0.002267 -0.096308 8 H -0.011872 -0.004503 0.000782 0.034886 -0.005955 -0.066391 9 C 0.011946 0.016821 -0.041105 0.018509 0.016017 0.021288 10 H -0.002525 -0.011602 0.006372 0.004635 -0.008541 0.018406 11 H -0.004541 0.004161 -0.007099 -0.028792 -0.004955 -0.001839 12 C 0.384696 0.372082 0.425017 0.005385 -0.001196 -0.011543 13 H 0.362614 0.012910 -0.002706 -0.001904 0.000380 -0.002194 14 H 0.012910 0.358427 -0.014800 -0.000804 0.000247 -0.011441 15 H -0.002706 -0.014800 0.369522 0.001069 -0.000423 0.002496 16 O -0.001904 -0.000804 0.001069 8.514817 -0.254266 0.002556 17 O 0.000380 0.000247 -0.000423 -0.254266 8.682819 0.000965 18 O -0.002194 -0.011441 0.002496 0.002556 0.000965 8.708819 19 O -0.000174 -0.001556 0.000079 0.000789 -0.000596 -0.150334 20 H -0.001121 0.001050 -0.000064 0.000273 0.000003 0.015757 19 20 1 H -0.021060 0.001644 2 C -0.031745 0.003457 3 H 0.004430 0.001040 4 H 0.000163 -0.000604 5 C 0.055751 -0.019171 6 H 0.001478 0.000175 7 C -0.149114 0.006818 8 H 0.035233 0.016452 9 C -0.000562 0.000524 10 H 0.000692 -0.001388 11 H -0.003349 0.000769 12 C 0.001866 0.001259 13 H -0.000174 -0.001121 14 H -0.001556 0.001050 15 H 0.000079 -0.000064 16 O 0.000789 0.000273 17 O -0.000596 0.000003 18 O -0.150334 0.015757 19 O 8.452521 0.106264 20 H 0.106264 0.717960 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002917 -0.005390 0.001400 -0.005591 0.008395 0.001434 2 C -0.005390 0.034593 -0.007699 0.024685 -0.034874 -0.011554 3 H 0.001400 -0.007699 -0.004889 0.000695 0.006756 0.000044 4 H -0.005591 0.024685 0.000695 0.017927 -0.035100 -0.005485 5 C 0.008395 -0.034874 0.006756 -0.035100 0.023642 0.007846 6 H 0.001434 -0.011554 0.000044 -0.005485 0.007846 0.010207 7 C -0.002996 0.014316 0.004354 0.000956 0.001969 0.002129 8 H 0.000291 -0.007018 0.001450 -0.003133 0.010757 0.003140 9 C 0.000136 -0.000773 -0.000481 -0.000025 -0.001570 -0.001200 10 H -0.000093 -0.000624 0.000005 -0.000110 0.005310 0.000630 11 H 0.000219 -0.002129 -0.000352 -0.000406 -0.000268 -0.000391 12 C -0.000165 0.001243 0.000214 0.000338 -0.000715 0.000104 13 H 0.000015 0.000136 -0.000026 -0.000007 -0.001706 -0.000089 14 H -0.000007 0.000319 0.000019 0.000032 -0.002126 -0.000081 15 H -0.000029 0.000023 0.000024 0.000040 0.001355 0.000080 16 O -0.001649 0.008013 -0.001625 0.015044 -0.023063 -0.004854 17 O 0.000663 -0.004895 -0.000506 -0.004422 0.012981 -0.002329 18 O 0.000887 -0.003534 0.000071 -0.001870 -0.000827 0.001161 19 O -0.000185 0.000864 -0.000252 0.000439 -0.001523 -0.000234 20 H 0.000010 -0.000208 -0.000040 -0.000024 0.000016 0.000020 7 8 9 10 11 12 1 H -0.002996 0.000291 0.000136 -0.000093 0.000219 -0.000165 2 C 0.014316 -0.007018 -0.000773 -0.000624 -0.002129 0.001243 3 H 0.004354 0.001450 -0.000481 0.000005 -0.000352 0.000214 4 H 0.000956 -0.003133 -0.000025 -0.000110 -0.000406 0.000338 5 C 0.001969 0.010757 -0.001570 0.005310 -0.000268 -0.000715 6 H 0.002129 0.003140 -0.001200 0.000630 -0.000391 0.000104 7 C 0.057452 -0.038864 -0.008582 -0.006966 -0.001788 0.006661 8 H -0.038864 0.019959 0.006751 0.000423 0.004466 -0.008619 9 C -0.008582 0.006751 0.008657 0.000429 -0.002719 -0.001447 10 H -0.006966 0.000423 0.000429 0.003047 0.000513 -0.002418 11 H -0.001788 0.004466 -0.002719 0.000513 0.000763 -0.000296 12 C 0.006661 -0.008619 -0.001447 -0.002418 -0.000296 0.007891 13 H 0.000863 -0.001703 -0.000329 -0.000203 -0.000703 0.001676 14 H -0.000107 -0.002084 0.000459 -0.000581 -0.000543 0.001679 15 H 0.000882 0.000197 -0.000072 0.000361 0.000063 -0.001673 16 O -0.027218 0.013060 0.000376 -0.000363 0.008355 -0.003803 17 O 0.010274 -0.005818 0.003435 -0.000416 -0.005134 0.001458 18 O -0.011591 0.008982 0.001686 0.000789 0.000485 -0.001842 19 O 0.003147 -0.001085 -0.000267 -0.000062 -0.000223 0.000535 20 H -0.000330 0.000463 -0.000090 0.000022 -0.000018 -0.000061 13 14 15 16 17 18 1 H 0.000015 -0.000007 -0.000029 -0.001649 0.000663 0.000887 2 C 0.000136 0.000319 0.000023 0.008013 -0.004895 -0.003534 3 H -0.000026 0.000019 0.000024 -0.001625 -0.000506 0.000071 4 H -0.000007 0.000032 0.000040 0.015044 -0.004422 -0.001870 5 C -0.001706 -0.002126 0.001355 -0.023063 0.012981 -0.000827 6 H -0.000089 -0.000081 0.000080 -0.004854 -0.002329 0.001161 7 C 0.000863 -0.000107 0.000882 -0.027218 0.010274 -0.011591 8 H -0.001703 -0.002084 0.000197 0.013060 -0.005818 0.008982 9 C -0.000329 0.000459 -0.000072 0.000376 0.003435 0.001686 10 H -0.000203 -0.000581 0.000361 -0.000363 -0.000416 0.000789 11 H -0.000703 -0.000543 0.000063 0.008355 -0.005134 0.000485 12 C 0.001676 0.001679 -0.001673 -0.003803 0.001458 -0.001842 13 H 0.002204 0.002031 -0.001869 -0.000781 0.000604 -0.000466 14 H 0.002031 0.004094 -0.002477 -0.000510 0.000306 -0.000703 15 H -0.001869 -0.002477 0.003249 -0.000031 -0.000049 0.000160 16 O -0.000781 -0.000510 -0.000031 0.469151 -0.160598 0.001841 17 O 0.000604 0.000306 -0.000049 -0.160598 0.862853 -0.000597 18 O -0.000466 -0.000703 0.000160 0.001841 -0.000597 0.009693 19 O 0.000121 0.000301 -0.000010 -0.000330 0.000160 -0.001191 20 H -0.000002 -0.000034 -0.000005 0.000014 0.000011 0.000302 19 20 1 H -0.000185 0.000010 2 C 0.000864 -0.000208 3 H -0.000252 -0.000040 4 H 0.000439 -0.000024 5 C -0.001523 0.000016 6 H -0.000234 0.000020 7 C 0.003147 -0.000330 8 H -0.001085 0.000463 9 C -0.000267 -0.000090 10 H -0.000062 0.000022 11 H -0.000223 -0.000018 12 C 0.000535 -0.000061 13 H 0.000121 -0.000002 14 H 0.000301 -0.000034 15 H -0.000010 -0.000005 16 O -0.000330 0.000014 17 O 0.000160 0.000011 18 O -0.001191 0.000302 19 O -0.000075 -0.000165 20 H -0.000165 0.000109 Mulliken charges and spin densities: 1 2 1 H 0.358153 0.000262 2 C -1.111318 0.005496 3 H 0.282824 -0.000837 4 H 0.174106 0.003982 5 C 0.317054 -0.022744 6 H 0.372562 0.000576 7 C 0.777994 0.004562 8 H 0.339640 0.001614 9 C -0.552420 0.004374 10 H 0.189019 -0.000308 11 H 0.326012 -0.000107 12 C -1.003369 0.000759 13 H 0.246190 -0.000235 14 H 0.287008 -0.000014 15 H 0.264985 0.000218 16 O -0.244235 0.291029 17 O -0.368255 0.707984 18 O -0.504076 0.003435 19 O -0.300776 -0.000034 20 H 0.148904 -0.000012 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.296235 0.008903 5 C 0.689615 -0.022168 7 C 1.117634 0.006176 9 C -0.037390 0.003958 12 C -0.205187 0.000728 16 O -0.244235 0.291029 17 O -0.368255 0.707984 18 O -0.504076 0.003435 19 O -0.151872 -0.000046 Electronic spatial extent (au): = 1430.2756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5289 Y= 0.9299 Z= -0.3001 Tot= 2.7111 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3078 YY= -55.5386 ZZ= -54.7356 XY= 3.6872 XZ= 3.6272 YZ= -1.4173 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1138 YY= -0.3446 ZZ= 0.4584 XY= 3.6872 XZ= 3.6272 YZ= -1.4173 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.6442 YYY= 3.9390 ZZZ= -1.0507 XYY= -8.0882 XXY= 25.4793 XXZ= -2.4279 XZZ= 0.8055 YZZ= 1.8500 YYZ= -1.5127 XYZ= 4.3495 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.2424 YYYY= -747.2516 ZZZZ= -119.1106 XXXY= -48.6121 XXXZ= 17.6403 YYYX= -29.4597 YYYZ= -6.9805 ZZZX= -0.6366 ZZZY= -2.4309 XXYY= -262.9329 XXZZ= -175.8274 YYZZ= -144.5815 XXYZ= -12.5566 YYXZ= 4.3205 ZZXY= -9.3197 N-N= 4.981774072938D+02 E-N=-2.163101191908D+03 KE= 4.946817339218D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00044 1.98099 0.70687 0.66079 2 C(13) 0.00564 6.34336 2.26347 2.11592 3 H(1) -0.00007 -0.33106 -0.11813 -0.11043 4 H(1) -0.00017 -0.77494 -0.27652 -0.25849 5 C(13) -0.00977 -10.98223 -3.91873 -3.66328 6 H(1) 0.00031 1.39982 0.49949 0.46693 7 C(13) 0.01418 15.94498 5.68956 5.31867 8 H(1) -0.00012 -0.54731 -0.19529 -0.18256 9 C(13) 0.00047 0.52764 0.18827 0.17600 10 H(1) 0.00003 0.11392 0.04065 0.03800 11 H(1) 0.00007 0.31819 0.11354 0.10614 12 C(13) 0.00057 0.64616 0.23057 0.21554 13 H(1) -0.00001 -0.05500 -0.01962 -0.01834 14 H(1) 0.00000 -0.00476 -0.00170 -0.00159 15 H(1) -0.00002 -0.09229 -0.03293 -0.03078 16 O(17) 0.04208 -25.50652 -9.10136 -8.50806 17 O(17) 0.03842 -23.29076 -8.31072 -7.76896 18 O(17) 0.00081 -0.49118 -0.17526 -0.16384 19 O(17) 0.00008 -0.04838 -0.01726 -0.01614 20 H(1) 0.00001 0.04038 0.01441 0.01347 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001236 0.003168 -0.001932 2 Atom -0.008103 0.017295 -0.009193 3 Atom -0.003365 0.006454 -0.003089 4 Atom -0.004343 0.008965 -0.004622 5 Atom 0.003665 0.003611 -0.007276 6 Atom -0.002463 -0.001249 0.003712 7 Atom 0.019280 -0.008173 -0.011107 8 Atom 0.006281 -0.003791 -0.002490 9 Atom 0.009007 -0.004912 -0.004094 10 Atom 0.004042 -0.002863 -0.001179 11 Atom 0.013502 -0.004555 -0.008946 12 Atom 0.003900 -0.001783 -0.002117 13 Atom 0.002410 -0.001288 -0.001122 14 Atom 0.002030 -0.000931 -0.001100 15 Atom 0.001827 -0.000594 -0.001234 16 Atom 0.618717 0.026927 -0.645644 17 Atom 1.161663 0.034391 -1.196054 18 Atom 0.018340 -0.008580 -0.009760 19 Atom 0.001847 -0.000419 -0.001429 20 Atom 0.000914 -0.000075 -0.000838 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002546 -0.001042 0.001735 2 Atom -0.004272 -0.000284 0.001318 3 Atom -0.003204 0.000905 -0.003038 4 Atom 0.001410 0.000590 0.003106 5 Atom -0.006794 -0.006363 0.005611 6 Atom -0.007901 -0.010156 0.010075 7 Atom 0.002539 0.002675 0.001064 8 Atom -0.003933 0.004486 -0.001096 9 Atom 0.001679 -0.002139 -0.000764 10 Atom 0.000536 -0.003799 -0.000567 11 Atom 0.007423 -0.001192 -0.001515 12 Atom 0.001341 0.000476 0.000109 13 Atom 0.000885 0.001151 0.000250 14 Atom 0.000140 -0.000127 0.000028 15 Atom 0.001197 -0.000135 -0.000125 16 Atom 1.087765 0.473316 0.425005 17 Atom 2.051703 0.899456 0.702317 18 Atom -0.004799 -0.007979 -0.000104 19 Atom -0.002484 0.000042 0.000777 20 Atom -0.001174 0.000150 -0.000131 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0027 -1.433 -0.511 -0.478 0.6407 0.0517 0.7660 1 H(1) Bbb -0.0022 -1.193 -0.426 -0.398 0.6511 0.4922 -0.5778 Bcc 0.0049 2.626 0.937 0.876 -0.4069 0.8689 0.2817 Baa -0.0093 -1.244 -0.444 -0.415 0.1485 -0.0252 0.9886 2 C(13) Bbb -0.0088 -1.180 -0.421 -0.394 0.9756 0.1669 -0.1423 Bcc 0.0181 2.424 0.865 0.808 -0.1615 0.9856 0.0493 Baa -0.0043 -2.304 -0.822 -0.769 0.9588 0.2839 -0.0046 3 H(1) Bbb -0.0040 -2.119 -0.756 -0.707 -0.0720 0.2585 0.9633 Bcc 0.0083 4.423 1.578 1.475 -0.2747 0.9233 -0.2683 Baa -0.0054 -2.873 -1.025 -0.958 -0.2961 -0.1742 0.9391 4 H(1) Bbb -0.0044 -2.357 -0.841 -0.786 0.9493 -0.1625 0.2692 Bcc 0.0098 5.229 1.866 1.744 0.1057 0.9712 0.2135 Baa -0.0107 -1.436 -0.513 -0.479 0.3076 -0.2172 0.9264 5 C(13) Bbb -0.0031 -0.420 -0.150 -0.140 0.6802 0.7310 -0.0545 Bcc 0.0138 1.856 0.662 0.619 0.6654 -0.6468 -0.3726 Baa -0.0101 -5.386 -1.922 -1.797 0.8594 0.2814 0.4269 6 H(1) Bbb -0.0091 -4.878 -1.741 -1.627 0.0356 0.8000 -0.5989 Bcc 0.0192 10.264 3.663 3.424 -0.5100 0.5299 0.6775 Baa -0.0116 -1.552 -0.554 -0.518 -0.0626 -0.2559 0.9647 7 C(13) Bbb -0.0082 -1.100 -0.393 -0.367 -0.1130 0.9622 0.2479 Bcc 0.0198 2.652 0.946 0.884 0.9916 0.0935 0.0892 Baa -0.0053 -2.827 -1.009 -0.943 0.4173 0.8438 -0.3374 8 H(1) Bbb -0.0041 -2.195 -0.783 -0.732 -0.2052 0.4493 0.8695 Bcc 0.0094 5.022 1.792 1.675 0.8853 -0.2936 0.3607 Baa -0.0054 -0.722 -0.258 -0.241 -0.0333 0.8828 0.4686 9 C(13) Bbb -0.0042 -0.562 -0.200 -0.187 0.1986 -0.4537 0.8688 Bcc 0.0096 1.284 0.458 0.428 0.9795 0.1221 -0.1602 Baa -0.0033 -1.778 -0.634 -0.593 0.3603 0.5219 0.7731 10 H(1) Bbb -0.0028 -1.478 -0.527 -0.493 -0.3068 0.8490 -0.4302 Bcc 0.0061 3.256 1.162 1.086 0.8809 0.0822 -0.4661 Baa -0.0095 -5.073 -1.810 -1.692 -0.0828 0.4029 0.9115 11 H(1) Bbb -0.0068 -3.606 -1.287 -1.203 -0.3353 0.8500 -0.4062 Bcc 0.0163 8.679 3.097 2.895 0.9385 0.3393 -0.0648 Baa -0.0022 -0.289 -0.103 -0.096 -0.0665 -0.0530 0.9964 12 C(13) Bbb -0.0021 -0.280 -0.100 -0.093 -0.2214 0.9745 0.0371 Bcc 0.0042 0.569 0.203 0.190 0.9729 0.2181 0.0765 Baa -0.0015 -0.796 -0.284 -0.266 -0.2992 0.8976 0.3238 13 H(1) Bbb -0.0015 -0.779 -0.278 -0.260 -0.1806 -0.3865 0.9044 Bcc 0.0030 1.575 0.562 0.525 0.9370 0.2121 0.2777 Baa -0.0011 -0.593 -0.212 -0.198 0.0479 -0.1871 0.9812 14 H(1) Bbb -0.0009 -0.497 -0.177 -0.166 -0.0385 0.9812 0.1890 Bcc 0.0020 1.090 0.389 0.363 0.9981 0.0468 -0.0398 Baa -0.0013 -0.675 -0.241 -0.225 -0.0866 0.3298 0.9401 15 H(1) Bbb -0.0011 -0.567 -0.202 -0.189 -0.3737 0.8640 -0.3375 Bcc 0.0023 1.242 0.443 0.414 0.9235 0.3805 -0.0484 Baa -0.8628 62.431 22.277 20.825 0.2265 -0.6312 0.7418 16 O(17) Bbb -0.7643 55.307 19.735 18.448 -0.6069 0.5043 0.6144 Bcc 1.6271 -117.738 -42.012 -39.273 0.7619 0.5893 0.2689 Baa -1.5349 111.068 39.632 37.048 -0.4824 0.7951 -0.3675 17 O(17) Bbb -1.4986 108.441 38.695 36.172 -0.4225 0.1564 0.8928 Bcc 3.0336 -219.509 -78.326 -73.220 0.7674 0.5859 0.2605 Baa -0.0124 0.899 0.321 0.300 0.2875 0.3832 0.8778 18 O(17) Bbb -0.0087 0.633 0.226 0.211 0.0403 0.9108 -0.4109 Bcc 0.0212 -1.531 -0.546 -0.511 0.9569 -0.1535 -0.2464 Baa -0.0025 0.179 0.064 0.060 0.4191 0.7187 -0.5549 19 O(17) Bbb -0.0010 0.073 0.026 0.024 0.3609 0.4289 0.8281 Bcc 0.0035 -0.251 -0.090 -0.084 0.8331 -0.5473 -0.0796 Baa -0.0009 -0.470 -0.168 -0.157 0.3503 0.6245 0.6980 20 H(1) Bbb -0.0008 -0.442 -0.158 -0.147 -0.4336 -0.5525 0.7119 Bcc 0.0017 0.911 0.325 0.304 0.8302 -0.5521 0.0772 --------------------------------------------------------------------------------- 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 -0.001963881 -0.002642290 0.001823400 2 6 0.000491423 -0.000981872 -0.000373071 3 1 -0.000015662 -0.001488239 -0.003442442 4 1 0.003852489 -0.001001110 0.000903849 5 6 -0.003070709 -0.003770879 0.003798969 6 1 0.000931370 0.000974782 0.002644259 7 6 0.003674549 0.003059600 -0.003500432 8 1 -0.000731211 -0.000534057 -0.002895751 9 6 -0.000492259 0.001002586 0.000860161 10 1 -0.000191483 0.000569600 0.003897052 11 1 0.002674642 0.002489995 -0.000697943 12 6 -0.000681636 0.000276700 -0.000142154 13 1 -0.000269241 0.000480823 -0.004110092 14 1 -0.003278582 -0.001949013 0.000840423 15 1 -0.001106233 0.003953757 0.001206096 16 8 -0.003090115 -0.010663006 -0.013218985 17 8 0.009518203 0.016399818 0.009230445 18 8 -0.003720355 0.008725008 0.012093512 19 8 0.009229498 -0.015020853 -0.006799218 20 1 -0.011760805 0.000118651 -0.002118080 ------------------------------------------------------------------- Cartesian Forces: Max 0.016399818 RMS 0.005321283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021031391 RMS 0.003893213 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00327 0.00337 0.00487 0.00489 Eigenvalues --- 0.00675 0.01197 0.03431 0.03719 0.04079 Eigenvalues --- 0.04780 0.04932 0.04958 0.05440 0.05553 Eigenvalues --- 0.05661 0.05801 0.07517 0.07978 0.08456 Eigenvalues --- 0.12289 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16531 0.17005 Eigenvalues --- 0.19079 0.19419 0.21914 0.25000 0.25000 Eigenvalues --- 0.27982 0.29129 0.29200 0.30278 0.33854 Eigenvalues --- 0.33973 0.33991 0.34150 0.34182 0.34211 Eigenvalues --- 0.34259 0.34277 0.34409 0.34476 0.34930 Eigenvalues --- 0.36833 0.39939 0.52423 0.61074 RFO step: Lambda=-3.63569067D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03355398 RMS(Int)= 0.00077386 Iteration 2 RMS(Cart)= 0.00076483 RMS(Int)= 0.00000767 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06534 -0.00373 0.00000 -0.01071 -0.01071 2.05463 R2 2.06864 -0.00368 0.00000 -0.01062 -0.01062 2.05803 R3 2.06895 -0.00406 0.00000 -0.01173 -0.01173 2.05722 R4 2.87413 -0.00660 0.00000 -0.02154 -0.02154 2.85259 R5 2.06646 -0.00293 0.00000 -0.00843 -0.00843 2.05803 R6 2.92178 -0.00737 0.00000 -0.02599 -0.02599 2.89579 R7 2.79089 -0.00937 0.00000 -0.02654 -0.02654 2.76434 R8 2.07345 -0.00299 0.00000 -0.00872 -0.00872 2.06474 R9 2.89736 -0.00767 0.00000 -0.02600 -0.02600 2.87136 R10 2.71636 -0.00928 0.00000 -0.02302 -0.02302 2.69334 R11 2.07577 -0.00391 0.00000 -0.01142 -0.01142 2.06436 R12 2.07023 -0.00371 0.00000 -0.01073 -0.01073 2.05951 R13 2.89587 -0.00636 0.00000 -0.02150 -0.02150 2.87437 R14 2.07375 -0.00411 0.00000 -0.01196 -0.01196 2.06179 R15 2.06975 -0.00387 0.00000 -0.01121 -0.01121 2.05855 R16 2.07078 -0.00427 0.00000 -0.01237 -0.01237 2.05841 R17 2.50100 -0.02103 0.00000 -0.03423 -0.03423 2.46677 R18 2.76099 -0.01752 0.00000 -0.04710 -0.04710 2.71389 R19 1.84197 -0.01194 0.00000 -0.02261 -0.02261 1.81935 A1 1.88634 0.00058 0.00000 0.00266 0.00264 1.88898 A2 1.90113 0.00043 0.00000 0.00295 0.00295 1.90408 A3 1.91949 -0.00049 0.00000 -0.00332 -0.00333 1.91616 A4 1.90013 0.00065 0.00000 0.00451 0.00451 1.90464 A5 1.94203 -0.00083 0.00000 -0.00523 -0.00524 1.93678 A6 1.91403 -0.00028 0.00000 -0.00128 -0.00128 1.91275 A7 1.94914 0.00025 0.00000 0.00195 0.00193 1.95107 A8 2.01930 -0.00094 0.00000 -0.00643 -0.00643 2.01287 A9 1.85224 0.00074 0.00000 0.00396 0.00394 1.85618 A10 1.92102 0.00026 0.00000 -0.00055 -0.00055 1.92046 A11 1.84786 0.00003 0.00000 0.00471 0.00469 1.85255 A12 1.86273 -0.00027 0.00000 -0.00263 -0.00263 1.86011 A13 1.90847 0.00029 0.00000 0.00000 -0.00003 1.90844 A14 1.97250 -0.00141 0.00000 -0.00877 -0.00878 1.96372 A15 1.91973 0.00053 0.00000 0.00307 0.00307 1.92280 A16 1.93205 0.00034 0.00000 -0.00011 -0.00013 1.93192 A17 1.89130 -0.00011 0.00000 0.00450 0.00449 1.89580 A18 1.83728 0.00041 0.00000 0.00197 0.00197 1.83925 A19 1.89106 0.00015 0.00000 -0.00252 -0.00252 1.88854 A20 1.88749 0.00037 0.00000 0.00063 0.00064 1.88813 A21 1.97916 -0.00155 0.00000 -0.00836 -0.00836 1.97079 A22 1.85584 -0.00008 0.00000 0.00419 0.00418 1.86002 A23 1.92504 0.00064 0.00000 0.00298 0.00295 1.92799 A24 1.92070 0.00056 0.00000 0.00374 0.00373 1.92443 A25 1.94046 -0.00063 0.00000 -0.00414 -0.00415 1.93631 A26 1.94404 -0.00052 0.00000 -0.00355 -0.00356 1.94049 A27 1.92934 -0.00014 0.00000 -0.00019 -0.00019 1.92916 A28 1.88790 0.00047 0.00000 0.00160 0.00159 1.88949 A29 1.87795 0.00048 0.00000 0.00365 0.00365 1.88161 A30 1.88169 0.00041 0.00000 0.00311 0.00311 1.88480 A31 1.97598 -0.00383 0.00000 -0.01511 -0.01511 1.96087 A32 1.90186 -0.00266 0.00000 -0.01048 -0.01048 1.89138 A33 1.73954 -0.00064 0.00000 -0.00388 -0.00388 1.73565 D1 -1.13061 0.00024 0.00000 0.00764 0.00764 -1.12297 D2 1.08496 0.00003 0.00000 0.00309 0.00310 1.08806 D3 -3.13632 -0.00035 0.00000 -0.00120 -0.00120 -3.13752 D4 3.06295 0.00038 0.00000 0.00985 0.00985 3.07280 D5 -1.00466 0.00016 0.00000 0.00530 0.00530 -0.99936 D6 1.05724 -0.00021 0.00000 0.00101 0.00100 1.05825 D7 0.95967 0.00029 0.00000 0.00842 0.00842 0.96809 D8 -3.10794 0.00007 0.00000 0.00387 0.00388 -3.10407 D9 -1.04603 -0.00030 0.00000 -0.00042 -0.00043 -1.04646 D10 1.11739 0.00037 0.00000 0.00598 0.00598 1.12337 D11 -3.00524 0.00002 0.00000 -0.00037 -0.00036 -3.00560 D12 -0.95755 0.00001 0.00000 -0.00137 -0.00137 -0.95892 D13 -2.93616 0.00016 0.00000 0.00282 0.00282 -2.93334 D14 -0.77561 -0.00018 0.00000 -0.00352 -0.00352 -0.77912 D15 1.27208 -0.00020 0.00000 -0.00453 -0.00452 1.26755 D16 -0.93869 0.00018 0.00000 0.00666 0.00665 -0.93204 D17 1.22187 -0.00016 0.00000 0.00031 0.00031 1.22218 D18 -3.01363 -0.00018 0.00000 -0.00069 -0.00070 -3.01433 D19 2.32714 0.00069 0.00000 0.02283 0.02284 2.34998 D20 0.25344 0.00003 0.00000 0.01639 0.01638 0.26982 D21 -1.79302 -0.00015 0.00000 0.01599 0.01599 -1.77703 D22 1.17523 0.00024 0.00000 0.00077 0.00076 1.17599 D23 -0.82953 0.00007 0.00000 -0.00317 -0.00317 -0.83269 D24 -2.96468 0.00012 0.00000 -0.00287 -0.00286 -2.96754 D25 -2.96042 -0.00015 0.00000 -0.00569 -0.00570 -2.96612 D26 1.31800 -0.00033 0.00000 -0.00963 -0.00963 1.30838 D27 -0.81715 -0.00027 0.00000 -0.00933 -0.00932 -0.82647 D28 -0.92034 0.00012 0.00000 0.00066 0.00065 -0.91969 D29 -2.92510 -0.00005 0.00000 -0.00328 -0.00328 -2.92838 D30 1.22294 0.00000 0.00000 -0.00298 -0.00297 1.21997 D31 1.47734 0.00075 0.00000 0.01522 0.01523 1.49256 D32 -0.60811 0.00016 0.00000 0.01069 0.01069 -0.59741 D33 -2.67575 -0.00039 0.00000 0.00758 0.00758 -2.66817 D34 1.06349 -0.00002 0.00000 0.00025 0.00025 1.06374 D35 -1.04350 0.00017 0.00000 0.00348 0.00347 -1.04003 D36 -3.13511 0.00009 0.00000 0.00202 0.00202 -3.13310 D37 -3.09530 -0.00044 0.00000 -0.00668 -0.00669 -3.10199 D38 1.08090 -0.00025 0.00000 -0.00345 -0.00347 1.07743 D39 -1.01071 -0.00034 0.00000 -0.00492 -0.00493 -1.01564 D40 -1.05312 0.00017 0.00000 0.00248 0.00249 -1.05063 D41 3.12308 0.00036 0.00000 0.00570 0.00571 3.12879 D42 1.03146 0.00028 0.00000 0.00424 0.00425 1.03571 D43 2.10402 -0.00081 0.00000 -0.09489 -0.09489 2.00913 Item Value Threshold Converged? Maximum Force 0.021031 0.000450 NO RMS Force 0.003893 0.000300 NO Maximum Displacement 0.162262 0.001800 NO RMS Displacement 0.033488 0.001200 NO Predicted change in Energy=-1.855421D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.727044 2.466343 -0.635600 2 6 0 -1.361680 1.817734 -0.036692 3 1 0 -1.224906 2.080475 1.011312 4 1 0 -2.401589 1.982992 -0.313107 5 6 0 -0.995415 0.374350 -0.284008 6 1 0 -1.192396 0.077970 -1.313286 7 6 0 0.432755 -0.016496 0.110681 8 1 0 0.550894 0.087906 1.191858 9 6 0 0.795470 -1.422890 -0.335686 10 1 0 0.838648 -1.434059 -1.427187 11 1 0 -0.017114 -2.090570 -0.049908 12 6 0 2.110112 -1.910803 0.253588 13 1 0 2.061814 -1.940744 1.343159 14 1 0 2.935595 -1.260664 -0.033731 15 1 0 2.336203 -2.916803 -0.097616 16 8 0 -1.892542 -0.426672 0.548692 17 8 0 -2.397350 -1.441262 -0.099182 18 8 0 1.372470 0.839072 -0.534528 19 8 0 1.534210 2.019724 0.266950 20 1 0 2.457727 1.914949 0.518041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087266 0.000000 3 H 1.763258 1.089061 0.000000 4 H 1.772493 1.088634 1.774308 0.000000 5 C 2.138242 1.509528 2.154387 2.136797 0.000000 6 H 2.525893 2.164515 3.068361 2.468120 1.089062 7 C 2.840169 2.570237 2.820686 3.494432 1.532387 8 H 3.260321 2.856498 2.675144 3.817516 2.156688 9 C 4.187377 3.904400 4.262615 4.671373 2.537717 10 H 4.276814 4.165222 4.749367 4.839065 2.817976 11 H 4.648924 4.133144 4.470187 4.727463 2.662275 12 C 5.291458 5.102901 5.256120 5.986504 3.892972 13 H 5.578139 5.267871 5.204119 6.169351 4.165811 14 H 5.260015 5.286125 5.437380 6.251791 4.264827 15 H 6.217006 6.007819 6.235704 6.819171 4.686801 16 O 3.336235 2.379463 2.635439 2.609273 1.462826 17 O 4.283345 3.420171 3.874333 3.430933 2.301310 18 O 2.658230 2.946387 3.267578 3.949823 2.426027 19 O 2.475345 2.918764 2.858407 3.978483 3.067542 20 H 3.431863 3.860706 3.719207 4.930353 3.865348 6 7 8 9 10 6 H 0.000000 7 C 2.162804 0.000000 8 H 3.052033 1.092612 0.000000 9 C 2.675797 1.519456 2.162340 0.000000 10 H 2.534629 2.130556 3.042791 1.092411 0.000000 11 H 2.771278 2.128369 2.571065 1.089844 1.749352 12 C 4.161355 2.534235 2.703027 1.521049 2.160767 13 H 4.660664 2.806343 2.534007 2.165715 3.070453 14 H 4.524325 2.798753 3.001252 2.167402 2.523682 15 H 4.785136 3.475382 3.725366 2.159239 2.491778 16 O 2.052274 2.401480 2.578533 2.999997 3.518284 17 O 2.287800 3.175452 3.563324 3.201620 3.497904 18 O 2.786446 1.425257 2.054178 2.342848 2.499786 19 O 3.701613 2.320306 2.356754 3.572184 3.909287 20 H 4.477906 2.827885 2.725459 3.825325 4.197759 11 12 13 14 15 11 H 0.000000 12 C 2.156274 0.000000 13 H 2.506995 1.091051 0.000000 14 H 3.067164 1.089337 1.766870 0.000000 15 H 2.494602 1.089264 1.761764 1.762426 0.000000 16 O 2.577618 4.279133 4.308193 4.934133 4.949824 17 O 2.467702 4.545562 4.713170 5.336403 4.958200 18 O 3.278507 2.954160 3.424658 2.665155 3.902085 19 O 4.404717 3.972517 4.137862 3.579838 5.014519 20 H 4.742530 3.850604 3.962819 3.258425 4.872333 16 17 18 19 20 16 O 0.000000 17 O 1.305360 0.000000 18 O 3.665485 4.427301 0.000000 19 O 4.219818 5.250680 1.436128 0.000000 20 H 4.940543 5.934381 1.855584 0.962760 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 0.739418 2.466256 0.630009 2 6 0 1.373329 1.814251 0.034027 3 1 0 1.239685 2.074953 -1.014891 4 1 0 2.413141 1.976897 0.312345 5 6 0 1.001987 0.372609 0.283919 6 1 0 1.195773 0.078036 1.314322 7 6 0 -0.426533 -0.014683 -0.113000 8 1 0 -0.541967 0.087546 -1.194677 9 6 0 -0.794646 -1.418877 0.335865 10 1 0 -0.840258 -1.427342 1.427291 11 1 0 0.016462 -2.089774 0.053447 12 6 0 -2.109516 -1.904049 -0.255161 13 1 0 -2.058917 -1.936706 -1.344549 14 1 0 -2.933582 -1.250650 0.028811 15 1 0 -2.339538 -2.908505 0.097903 16 8 0 1.898421 -0.433180 -0.544917 17 8 0 2.398613 -1.447821 0.106447 18 8 0 -1.364971 0.845346 0.528125 19 8 0 -1.521239 2.024610 -0.276475 20 1 0 -2.444525 1.922142 -0.529356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8100031 1.3437696 0.8286232 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 503.7950063954 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 = 503.7831688922 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.28D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000237 -0.000159 0.002189 Ang= 0.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.860418325 A.U. after 17 cycles NFock= 17 Conv=0.52D-08 -V/T= 2.0057 = 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 -0.000277664 0.000236912 0.000051199 2 6 0.000043121 0.000570367 -0.000452214 3 1 0.000018543 0.000164332 -0.000037738 4 1 -0.000002608 0.000336393 0.000030838 5 6 -0.001774627 -0.000401556 0.003517883 6 1 0.000081619 0.000152299 -0.000054368 7 6 0.002090504 -0.000347322 -0.003741326 8 1 -0.000204339 -0.000059202 0.000251794 9 6 -0.000474989 -0.000827404 0.000911926 10 1 -0.000180405 -0.000069277 -0.000071572 11 1 0.000478974 -0.000305320 -0.000318616 12 6 0.000092463 -0.000627844 -0.000253844 13 1 0.000059059 -0.000061941 0.000069405 14 1 0.000147317 -0.000071752 0.000005691 15 1 0.000398501 0.000041580 0.000219844 16 8 -0.000709109 -0.002661424 -0.005586591 17 8 0.000187089 0.001983579 0.003316150 18 8 -0.002627170 0.004104055 0.004877743 19 8 0.003146021 -0.004126961 -0.003869910 20 1 -0.000492301 0.001970486 0.001133709 ------------------------------------------------------------------- Cartesian Forces: Max 0.005586591 RMS 0.001763830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005762353 RMS 0.001090276 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.83D-03 DEPred=-1.86D-03 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 5.0454D-01 4.3120D-01 Trust test= 9.85D-01 RLast= 1.44D-01 DXMaxT set to 4.31D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00326 0.00337 0.00489 0.00493 Eigenvalues --- 0.00677 0.01194 0.03481 0.03747 0.04124 Eigenvalues --- 0.04799 0.04960 0.05016 0.05481 0.05567 Eigenvalues --- 0.05704 0.05828 0.07437 0.07923 0.08379 Eigenvalues --- 0.12216 0.15706 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16120 0.16445 0.16952 Eigenvalues --- 0.19034 0.19470 0.21909 0.23907 0.25029 Eigenvalues --- 0.28257 0.29159 0.29828 0.31137 0.33876 Eigenvalues --- 0.33981 0.34013 0.34160 0.34188 0.34234 Eigenvalues --- 0.34270 0.34371 0.34439 0.34589 0.35521 Eigenvalues --- 0.36976 0.40962 0.52440 0.58415 RFO step: Lambda=-5.09475160D-04 EMin= 2.29952909D-03 Quartic linear search produced a step of -0.01146. Iteration 1 RMS(Cart)= 0.01883124 RMS(Int)= 0.00014916 Iteration 2 RMS(Cart)= 0.00018420 RMS(Int)= 0.00000876 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05463 -0.00005 0.00012 -0.00175 -0.00162 2.05301 R2 2.05803 0.00001 0.00012 -0.00157 -0.00145 2.05657 R3 2.05722 0.00005 0.00013 -0.00162 -0.00149 2.05573 R4 2.85259 0.00124 0.00025 0.00080 0.00105 2.85364 R5 2.05803 0.00000 0.00010 -0.00128 -0.00118 2.05685 R6 2.89579 0.00216 0.00030 0.00373 0.00403 2.89982 R7 2.76434 -0.00060 0.00030 -0.00567 -0.00537 2.75897 R8 2.06474 0.00022 0.00010 -0.00066 -0.00056 2.06417 R9 2.87136 0.00174 0.00030 0.00199 0.00228 2.87364 R10 2.69334 0.00022 0.00026 -0.00291 -0.00265 2.69070 R11 2.06436 0.00007 0.00013 -0.00152 -0.00139 2.06297 R12 2.05951 -0.00025 0.00012 -0.00234 -0.00222 2.05729 R13 2.87437 0.00085 0.00025 -0.00035 -0.00010 2.87426 R14 2.06179 0.00007 0.00014 -0.00159 -0.00146 2.06033 R15 2.05855 0.00007 0.00013 -0.00148 -0.00135 2.05719 R16 2.05841 -0.00003 0.00014 -0.00193 -0.00179 2.05662 R17 2.46677 -0.00326 0.00039 -0.01039 -0.01000 2.45677 R18 2.71389 -0.00300 0.00054 -0.01509 -0.01455 2.69934 R19 1.81935 -0.00039 0.00026 -0.00412 -0.00386 1.81549 A1 1.88898 -0.00024 -0.00003 -0.00102 -0.00105 1.88793 A2 1.90408 -0.00039 -0.00003 -0.00217 -0.00221 1.90188 A3 1.91616 0.00038 0.00004 0.00174 0.00178 1.91793 A4 1.90464 -0.00022 -0.00005 -0.00052 -0.00057 1.90407 A5 1.93678 0.00009 0.00006 -0.00017 -0.00011 1.93668 A6 1.91275 0.00037 0.00001 0.00205 0.00206 1.91481 A7 1.95107 -0.00005 -0.00002 -0.00475 -0.00479 1.94628 A8 2.01287 -0.00024 0.00007 -0.00108 -0.00103 2.01184 A9 1.85618 -0.00014 -0.00005 0.00304 0.00298 1.85916 A10 1.92046 -0.00012 0.00001 -0.00343 -0.00344 1.91702 A11 1.85255 -0.00020 -0.00005 -0.00072 -0.00076 1.85180 A12 1.86011 0.00079 0.00003 0.00800 0.00802 1.86813 A13 1.90844 -0.00033 0.00000 -0.00559 -0.00558 1.90286 A14 1.96372 0.00061 0.00010 0.00407 0.00414 1.96787 A15 1.92280 -0.00001 -0.00004 0.00412 0.00404 1.92685 A16 1.93192 -0.00035 0.00000 -0.00491 -0.00490 1.92702 A17 1.89580 -0.00010 -0.00005 -0.00310 -0.00314 1.89266 A18 1.83925 0.00018 -0.00002 0.00565 0.00559 1.84485 A19 1.88854 -0.00023 0.00003 -0.00208 -0.00205 1.88649 A20 1.88813 0.00035 -0.00001 0.00518 0.00517 1.89330 A21 1.97079 0.00034 0.00010 0.00106 0.00115 1.97194 A22 1.86002 -0.00007 -0.00005 -0.00211 -0.00216 1.85786 A23 1.92799 -0.00002 -0.00003 -0.00068 -0.00071 1.92728 A24 1.92443 -0.00039 -0.00004 -0.00145 -0.00150 1.92294 A25 1.93631 -0.00002 0.00005 -0.00084 -0.00079 1.93552 A26 1.94049 0.00007 0.00004 -0.00028 -0.00024 1.94024 A27 1.92916 0.00061 0.00000 0.00399 0.00399 1.93315 A28 1.88949 -0.00007 -0.00002 -0.00069 -0.00070 1.88878 A29 1.88161 -0.00028 -0.00004 -0.00085 -0.00090 1.88071 A30 1.88480 -0.00034 -0.00004 -0.00145 -0.00149 1.88331 A31 1.96087 0.00514 0.00017 0.01799 0.01817 1.97904 A32 1.89138 0.00576 0.00012 0.02115 0.02127 1.91265 A33 1.73565 0.00417 0.00004 0.02509 0.02514 1.76079 D1 -1.12297 0.00007 -0.00009 0.00966 0.00957 -1.11340 D2 1.08806 -0.00035 -0.00004 -0.00027 -0.00030 1.08776 D3 -3.13752 0.00041 0.00001 0.01120 0.01121 -3.12631 D4 3.07280 0.00006 -0.00011 0.00992 0.00980 3.08260 D5 -0.99936 -0.00035 -0.00006 -0.00001 -0.00007 -0.99942 D6 1.05825 0.00041 -0.00001 0.01146 0.01145 1.06969 D7 0.96809 0.00004 -0.00010 0.00933 0.00923 0.97732 D8 -3.10407 -0.00037 -0.00004 -0.00060 -0.00064 -3.10470 D9 -1.04646 0.00038 0.00000 0.01087 0.01087 -1.03558 D10 1.12337 0.00023 -0.00007 0.02662 0.02655 1.14992 D11 -3.00560 -0.00003 0.00000 0.01906 0.01905 -2.98655 D12 -0.95892 0.00057 0.00002 0.03137 0.03139 -0.92753 D13 -2.93334 -0.00014 -0.00003 0.01616 0.01613 -2.91721 D14 -0.77912 -0.00040 0.00004 0.00860 0.00864 -0.77049 D15 1.26755 0.00020 0.00005 0.02091 0.02098 1.28853 D16 -0.93204 -0.00001 -0.00008 0.01792 0.01784 -0.91420 D17 1.22218 -0.00027 0.00000 0.01036 0.01034 1.23252 D18 -3.01433 0.00033 0.00001 0.02267 0.02268 -2.99165 D19 2.34998 -0.00012 -0.00026 -0.00322 -0.00349 2.34648 D20 0.26982 0.00010 -0.00019 0.00112 0.00094 0.27075 D21 -1.77703 -0.00005 -0.00018 0.00158 0.00141 -1.77562 D22 1.17599 0.00017 -0.00001 -0.00507 -0.00507 1.17092 D23 -0.83269 0.00019 0.00004 -0.00419 -0.00415 -0.83684 D24 -2.96754 0.00021 0.00003 -0.00672 -0.00668 -2.97422 D25 -2.96612 -0.00008 0.00007 -0.01302 -0.01295 -2.97907 D26 1.30838 -0.00006 0.00011 -0.01214 -0.01203 1.29635 D27 -0.82647 -0.00004 0.00011 -0.01467 -0.01456 -0.84103 D28 -0.91969 -0.00027 -0.00001 -0.01596 -0.01598 -0.93567 D29 -2.92838 -0.00025 0.00004 -0.01509 -0.01505 -2.94343 D30 1.21997 -0.00023 0.00003 -0.01761 -0.01759 1.20238 D31 1.49256 -0.00030 -0.00017 0.00706 0.00687 1.49943 D32 -0.59741 0.00018 -0.00012 0.01333 0.01321 -0.58420 D33 -2.66817 0.00053 -0.00009 0.01759 0.01752 -2.65065 D34 1.06374 0.00013 0.00000 0.00312 0.00312 1.06686 D35 -1.04003 0.00019 -0.00004 0.00475 0.00471 -1.03532 D36 -3.13310 0.00017 -0.00002 0.00411 0.00409 -3.12901 D37 -3.10199 0.00006 0.00008 0.00068 0.00076 -3.10123 D38 1.07743 0.00012 0.00004 0.00231 0.00235 1.07978 D39 -1.01564 0.00010 0.00006 0.00167 0.00173 -1.01391 D40 -1.05063 -0.00028 -0.00003 -0.00322 -0.00324 -1.05388 D41 3.12879 -0.00021 -0.00007 -0.00159 -0.00165 3.12713 D42 1.03571 -0.00024 -0.00005 -0.00223 -0.00227 1.03344 D43 2.00913 -0.00008 0.00109 -0.03109 -0.03000 1.97913 Item Value Threshold Converged? Maximum Force 0.005762 0.000450 NO RMS Force 0.001090 0.000300 NO Maximum Displacement 0.079241 0.001800 NO RMS Displacement 0.018779 0.001200 NO Predicted change in Energy=-2.570572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.728924 2.457420 -0.663169 2 6 0 -1.361540 1.819553 -0.052265 3 1 0 -1.216934 2.096524 0.990211 4 1 0 -2.401281 1.987924 -0.324292 5 6 0 -1.003505 0.370461 -0.280936 6 1 0 -1.200832 0.067771 -1.307648 7 6 0 0.427598 -0.020476 0.111317 8 1 0 0.538942 0.075409 1.193703 9 6 0 0.797313 -1.425600 -0.337413 10 1 0 0.835097 -1.434057 -1.428402 11 1 0 -0.006570 -2.101820 -0.051576 12 6 0 2.118444 -1.906150 0.243199 13 1 0 2.075468 -1.939516 1.332121 14 1 0 2.936853 -1.248762 -0.045144 15 1 0 2.353586 -2.908151 -0.110548 16 8 0 -1.906064 -0.416947 0.553888 17 8 0 -2.425432 -1.435216 -0.065438 18 8 0 1.368207 0.844576 -0.516620 19 8 0 1.551131 2.014149 0.282787 20 1 0 2.464308 1.903461 0.559974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086407 0.000000 3 H 1.761268 1.088292 0.000000 4 H 1.769758 1.087846 1.772679 0.000000 5 C 2.139368 1.510081 2.154219 2.138187 0.000000 6 H 2.519618 2.161146 3.065331 2.468817 1.088438 7 C 2.842066 2.571669 2.821104 3.496567 1.534519 8 H 3.275581 2.864665 2.685035 3.821901 2.154242 9 C 4.184897 3.908065 4.269090 4.677961 2.544007 10 H 4.263254 4.159921 4.746106 4.837680 2.820181 11 H 4.656448 4.148868 4.491814 4.747106 2.675567 12 C 5.288644 5.106706 5.263475 5.992810 3.899261 13 H 5.583802 5.278271 5.219812 6.181406 4.173491 14 H 5.249349 5.281173 5.432941 6.248979 4.266603 15 H 6.212617 6.013048 6.245563 6.828323 4.695572 16 O 3.335997 2.380307 2.642502 2.607651 1.459985 17 O 4.288128 3.424261 3.879182 3.432998 2.308417 18 O 2.649660 2.935595 3.243588 3.943764 2.430092 19 O 2.507982 2.938330 2.858220 3.998849 3.089605 20 H 3.464055 3.875434 3.711323 4.946010 3.883676 6 7 8 9 10 6 H 0.000000 7 C 2.161720 0.000000 8 H 3.046905 1.092314 0.000000 9 C 2.676583 1.520664 2.159653 0.000000 10 H 2.532799 2.129554 3.040005 1.091676 0.000000 11 H 2.776887 2.132376 2.566833 1.088671 1.746414 12 C 4.161620 2.536162 2.706448 1.520995 2.159654 13 H 4.661730 2.808657 2.537715 2.164517 3.068306 14 H 4.521903 2.798129 3.006352 2.166639 2.522918 15 H 4.787802 3.478121 3.727686 2.161345 2.493092 16 O 2.048810 2.408119 2.574846 3.019942 3.532414 17 O 2.302543 3.189437 3.557378 3.234215 3.533938 18 O 2.798055 1.423856 2.050489 2.347708 2.511518 19 O 3.727086 2.330542 2.369178 3.575578 3.915482 20 H 4.504555 2.837431 2.729546 3.829728 4.212718 11 12 13 14 15 11 H 0.000000 12 C 2.154267 0.000000 13 H 2.505164 1.090281 0.000000 14 H 3.064554 1.088621 1.765215 0.000000 15 H 2.494792 1.088318 1.759801 1.760128 0.000000 16 O 2.610261 4.302432 4.333182 4.950213 4.979177 17 O 2.509072 4.578629 4.739788 5.365564 5.001058 18 O 3.284437 2.950708 3.416026 2.658008 3.901132 19 O 4.413551 3.961333 4.124015 3.560106 5.002768 20 H 4.745683 3.838373 3.939020 3.244376 4.859370 16 17 18 19 20 16 O 0.000000 17 O 1.300069 0.000000 18 O 3.668553 4.448900 0.000000 19 O 4.235083 5.275645 1.428430 0.000000 20 H 4.948180 5.953777 1.865939 0.960716 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 0.726306 2.459505 0.663791 2 6 0 1.361888 1.821076 0.056564 3 1 0 1.220478 2.095394 -0.987052 4 1 0 2.400458 1.991521 0.331754 5 6 0 1.005059 0.372034 0.287422 6 1 0 1.199279 0.072032 1.315515 7 6 0 -0.424153 -0.021800 -0.108809 8 1 0 -0.531916 0.071385 -1.191793 9 6 0 -0.793476 -1.426373 0.341962 10 1 0 -0.834989 -1.432315 1.432833 11 1 0 0.012310 -2.102153 0.060476 12 6 0 -2.111948 -1.910111 -0.242038 13 1 0 -2.065193 -1.945978 -1.330725 14 1 0 -2.932242 -1.253176 0.041950 15 1 0 -2.346927 -2.911600 0.113263 16 8 0 1.911555 -0.416090 -0.542447 17 8 0 2.430192 -1.432182 0.081053 18 8 0 -1.368095 0.843429 0.513861 19 8 0 -1.549882 2.010864 -0.288923 20 1 0 -2.461950 1.898264 -0.568974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8160224 1.3291628 0.8237148 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 503.2817633107 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 = 503.2699143661 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.30D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000191 -0.000233 -0.003182 Ang= -0.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.860643674 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0057 = 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 0.000386840 0.000299887 -0.000310196 2 6 0.000146742 -0.000014177 0.000322344 3 1 0.000019376 0.000297738 0.000507043 4 1 -0.000512471 0.000140646 -0.000120385 5 6 -0.000840501 -0.000761787 -0.000031516 6 1 -0.000130323 -0.000147603 -0.000808775 7 6 0.000885296 0.000353540 0.000394748 8 1 -0.000226764 0.000003361 0.000825804 9 6 0.000180959 0.000291029 -0.000159384 10 1 -0.000015211 -0.000139426 -0.000664663 11 1 -0.000713045 -0.000172171 0.000209808 12 6 -0.000025296 0.000051748 0.000014617 13 1 0.000053887 -0.000067812 0.000637804 14 1 0.000454470 0.000273549 -0.000139993 15 1 0.000136031 -0.000521448 -0.000162851 16 8 0.000581967 0.000791639 0.000576517 17 8 0.000032493 -0.000495875 -0.000513588 18 8 0.000247760 0.001128601 0.000094895 19 8 -0.002278720 -0.000703654 -0.001153489 20 1 0.001616511 -0.000607784 0.000481260 ------------------------------------------------------------------- Cartesian Forces: Max 0.002278720 RMS 0.000584382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001744895 RMS 0.000400293 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.25D-04 DEPred=-2.57D-04 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 9.73D-02 DXNew= 7.2519D-01 2.9201D-01 Trust test= 8.77D-01 RLast= 9.73D-02 DXMaxT set to 4.31D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00329 0.00337 0.00464 0.00492 Eigenvalues --- 0.00675 0.01200 0.03487 0.03787 0.04069 Eigenvalues --- 0.04793 0.04909 0.05073 0.05486 0.05544 Eigenvalues --- 0.05694 0.05811 0.07440 0.07900 0.08407 Eigenvalues --- 0.12284 0.15804 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.16130 0.16593 0.17251 Eigenvalues --- 0.19004 0.19556 0.21931 0.24730 0.25044 Eigenvalues --- 0.28083 0.29197 0.29524 0.30466 0.33878 Eigenvalues --- 0.33985 0.34043 0.34157 0.34189 0.34236 Eigenvalues --- 0.34270 0.34367 0.34459 0.35232 0.36150 Eigenvalues --- 0.37243 0.41022 0.53938 0.59266 RFO step: Lambda=-6.91385986D-05 EMin= 2.35864823D-03 Quartic linear search produced a step of -0.10489. Iteration 1 RMS(Cart)= 0.01280531 RMS(Int)= 0.00037723 Iteration 2 RMS(Cart)= 0.00038383 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05301 0.00058 0.00017 0.00112 0.00129 2.05430 R2 2.05657 0.00056 0.00015 0.00114 0.00129 2.05786 R3 2.05573 0.00054 0.00016 0.00108 0.00123 2.05696 R4 2.85364 0.00074 -0.00011 0.00248 0.00237 2.85601 R5 2.05685 0.00083 0.00012 0.00188 0.00200 2.05885 R6 2.89982 0.00042 -0.00042 0.00235 0.00193 2.90175 R7 2.75897 -0.00050 0.00056 -0.00251 -0.00194 2.75703 R8 2.06417 0.00080 0.00006 0.00196 0.00202 2.06620 R9 2.87364 0.00036 -0.00024 0.00169 0.00145 2.87509 R10 2.69070 -0.00013 0.00028 -0.00087 -0.00060 2.69010 R11 2.06297 0.00066 0.00015 0.00144 0.00158 2.06455 R12 2.05729 0.00069 0.00023 0.00128 0.00152 2.05881 R13 2.87426 0.00076 0.00001 0.00232 0.00233 2.87660 R14 2.06033 0.00064 0.00015 0.00135 0.00150 2.06183 R15 2.05719 0.00054 0.00014 0.00112 0.00126 2.05845 R16 2.05662 0.00056 0.00019 0.00106 0.00125 2.05787 R17 2.45677 0.00062 0.00105 -0.00141 -0.00036 2.45641 R18 2.69934 -0.00153 0.00153 -0.00707 -0.00555 2.69379 R19 1.81549 0.00174 0.00041 0.00209 0.00249 1.81798 A1 1.88793 -0.00007 0.00011 -0.00075 -0.00063 1.88729 A2 1.90188 0.00001 0.00023 -0.00066 -0.00043 1.90145 A3 1.91793 -0.00013 -0.00019 -0.00045 -0.00064 1.91730 A4 1.90407 -0.00012 0.00006 -0.00054 -0.00048 1.90360 A5 1.93668 0.00025 0.00001 0.00144 0.00146 1.93813 A6 1.91481 0.00006 -0.00022 0.00089 0.00067 1.91549 A7 1.94628 0.00005 0.00050 0.00017 0.00067 1.94695 A8 2.01184 -0.00022 0.00011 -0.00188 -0.00177 2.01007 A9 1.85916 0.00031 -0.00031 0.00161 0.00130 1.86046 A10 1.91702 0.00015 0.00036 -0.00001 0.00035 1.91738 A11 1.85180 0.00003 0.00008 0.00109 0.00117 1.85296 A12 1.86813 -0.00031 -0.00084 -0.00071 -0.00155 1.86658 A13 1.90286 -0.00004 0.00059 -0.00287 -0.00229 1.90058 A14 1.96787 -0.00017 -0.00043 -0.00066 -0.00110 1.96677 A15 1.92685 -0.00021 -0.00042 -0.00059 -0.00101 1.92583 A16 1.92702 0.00005 0.00051 -0.00070 -0.00019 1.92683 A17 1.89266 0.00016 0.00033 0.00258 0.00291 1.89557 A18 1.84485 0.00023 -0.00059 0.00255 0.00197 1.84682 A19 1.88649 0.00009 0.00021 0.00117 0.00138 1.88787 A20 1.89330 -0.00035 -0.00054 -0.00225 -0.00279 1.89051 A21 1.97194 0.00019 -0.00012 0.00117 0.00105 1.97299 A22 1.85786 0.00001 0.00023 -0.00100 -0.00078 1.85708 A23 1.92728 -0.00009 0.00007 0.00065 0.00072 1.92800 A24 1.92294 0.00014 0.00016 0.00011 0.00027 1.92321 A25 1.93552 0.00012 0.00008 0.00055 0.00064 1.93615 A26 1.94024 0.00007 0.00003 0.00037 0.00040 1.94064 A27 1.93315 -0.00001 -0.00042 0.00075 0.00034 1.93349 A28 1.88878 -0.00007 0.00007 -0.00029 -0.00022 1.88856 A29 1.88071 -0.00007 0.00009 -0.00068 -0.00059 1.88012 A30 1.88331 -0.00005 0.00016 -0.00080 -0.00064 1.88267 A31 1.97904 -0.00078 -0.00191 0.00158 -0.00032 1.97871 A32 1.91265 -0.00102 -0.00223 0.00147 -0.00076 1.91189 A33 1.76079 -0.00065 -0.00264 0.00242 -0.00022 1.76057 D1 -1.11340 0.00006 -0.00100 0.00122 0.00021 -1.11318 D2 1.08776 0.00011 0.00003 -0.00021 -0.00018 1.08758 D3 -3.12631 -0.00019 -0.00118 -0.00110 -0.00227 -3.12858 D4 3.08260 0.00007 -0.00103 0.00152 0.00050 3.08310 D5 -0.99942 0.00013 0.00001 0.00009 0.00010 -0.99933 D6 1.06969 -0.00017 -0.00120 -0.00079 -0.00199 1.06770 D7 0.97732 0.00003 -0.00097 0.00068 -0.00029 0.97703 D8 -3.10470 0.00008 0.00007 -0.00075 -0.00069 -3.10539 D9 -1.03558 -0.00022 -0.00114 -0.00164 -0.00278 -1.03836 D10 1.14992 0.00002 -0.00278 -0.00738 -0.01016 1.13975 D11 -2.98655 -0.00007 -0.00200 -0.01081 -0.01280 -2.99935 D12 -0.92753 -0.00003 -0.00329 -0.00841 -0.01171 -0.93923 D13 -2.91721 0.00003 -0.00169 -0.00867 -0.01037 -2.92758 D14 -0.77049 -0.00006 -0.00091 -0.01210 -0.01301 -0.78349 D15 1.28853 -0.00002 -0.00220 -0.00971 -0.01191 1.27662 D16 -0.91420 -0.00003 -0.00187 -0.00778 -0.00965 -0.92385 D17 1.23252 -0.00012 -0.00108 -0.01120 -0.01229 1.22023 D18 -2.99165 -0.00007 -0.00238 -0.00881 -0.01119 -3.00284 D19 2.34648 0.00028 0.00037 0.01642 0.01679 2.36328 D20 0.27075 0.00005 -0.00010 0.01489 0.01479 0.28554 D21 -1.77562 0.00002 -0.00015 0.01471 0.01456 -1.76107 D22 1.17092 -0.00007 0.00053 0.00350 0.00403 1.17495 D23 -0.83684 0.00006 0.00043 0.00523 0.00567 -0.83117 D24 -2.97422 0.00001 0.00070 0.00593 0.00663 -2.96759 D25 -2.97907 -0.00020 0.00136 -0.00119 0.00017 -2.97890 D26 1.29635 -0.00008 0.00126 0.00055 0.00181 1.29816 D27 -0.84103 -0.00013 0.00153 0.00124 0.00277 -0.83826 D28 -0.93567 0.00014 0.00168 0.00294 0.00462 -0.93105 D29 -2.94343 0.00026 0.00158 0.00468 0.00626 -2.93717 D30 1.20238 0.00021 0.00184 0.00537 0.00721 1.20959 D31 1.49943 0.00000 -0.00072 -0.00084 -0.00156 1.49788 D32 -0.58420 0.00007 -0.00139 0.00143 0.00005 -0.58415 D33 -2.65065 -0.00019 -0.00184 -0.00040 -0.00224 -2.65289 D34 1.06686 -0.00012 -0.00033 -0.00254 -0.00287 1.06399 D35 -1.03532 -0.00016 -0.00049 -0.00280 -0.00329 -1.03861 D36 -3.12901 -0.00014 -0.00043 -0.00254 -0.00297 -3.13198 D37 -3.10123 0.00006 -0.00008 0.00024 0.00016 -3.10107 D38 1.07978 0.00002 -0.00025 -0.00002 -0.00026 1.07952 D39 -1.01391 0.00005 -0.00018 0.00024 0.00006 -1.01385 D40 -1.05388 0.00010 0.00034 -0.00053 -0.00019 -1.05407 D41 3.12713 0.00006 0.00017 -0.00079 -0.00061 3.12652 D42 1.03344 0.00008 0.00024 -0.00053 -0.00029 1.03315 D43 1.97913 -0.00036 0.00315 -0.07184 -0.06870 1.91043 Item Value Threshold Converged? Maximum Force 0.001745 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.049695 0.001800 NO RMS Displacement 0.012865 0.001200 NO Predicted change in Energy=-3.797305D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.731553 2.464238 -0.655072 2 6 0 -1.362893 1.822088 -0.046124 3 1 0 -1.216994 2.094971 0.997962 4 1 0 -2.403765 1.991430 -0.315824 5 6 0 -1.002858 0.373663 -0.283977 6 1 0 -1.201290 0.075710 -1.312982 7 6 0 0.431005 -0.015091 0.104344 8 1 0 0.544468 0.086364 1.187083 9 6 0 0.797066 -1.424179 -0.337500 10 1 0 0.833647 -1.440114 -1.429286 11 1 0 -0.010812 -2.094884 -0.046916 12 6 0 2.117077 -1.907717 0.246403 13 1 0 2.074950 -1.933731 1.336353 14 1 0 2.939477 -1.256457 -0.046962 15 1 0 2.347523 -2.913895 -0.100550 16 8 0 -1.899268 -0.420764 0.549024 17 8 0 -2.402526 -1.447743 -0.068819 18 8 0 1.367361 0.846978 -0.533261 19 8 0 1.550615 2.019474 0.256490 20 1 0 2.444635 1.880213 0.583362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087090 0.000000 3 H 1.761968 1.088975 0.000000 4 H 1.770573 1.088498 1.773465 0.000000 5 C 2.140519 1.511336 2.156878 2.140264 0.000000 6 H 2.521619 2.163534 3.068896 2.471893 1.089496 7 C 2.841712 2.572147 2.822555 3.498370 1.535541 8 H 3.267422 2.858595 2.678249 3.818388 2.154246 9 C 4.190144 3.910061 4.268994 4.681044 2.544568 10 H 4.277057 4.168920 4.753260 4.847281 2.823875 11 H 4.655632 4.143766 4.483473 4.743048 2.670969 12 C 5.295408 5.109522 5.263305 5.996455 3.901281 13 H 5.584296 5.276002 5.213621 6.180249 4.174020 14 H 5.262113 5.290353 5.440605 6.258698 4.272643 15 H 6.221938 6.016618 6.245098 6.832518 4.697524 16 O 3.337161 2.381656 2.644989 2.611735 1.458957 17 O 4.294117 3.431202 3.885142 3.448033 2.307137 18 O 2.652510 2.939801 3.252848 3.946954 2.429837 19 O 2.497409 2.935825 2.866206 3.995679 3.085616 20 H 3.458753 3.859650 3.691279 4.932331 3.860981 6 7 8 9 10 6 H 0.000000 7 C 2.163665 0.000000 8 H 3.049280 1.093385 0.000000 9 C 2.682286 1.521431 2.160995 0.000000 10 H 2.540122 2.131861 3.042885 1.092515 0.000000 11 H 2.780583 2.131577 2.566892 1.089473 1.747221 12 C 4.168600 2.538711 2.708199 1.522229 2.161893 13 H 4.668038 2.810975 2.538788 2.166660 3.071360 14 H 4.530279 2.802912 3.010333 2.168518 2.525683 15 H 4.796020 3.481104 3.729687 2.163173 2.495875 16 O 2.049567 2.406758 2.576071 3.010479 3.524430 17 O 2.304738 3.179839 3.551837 3.210940 3.510518 18 O 2.792989 1.423540 2.053113 2.349832 2.513664 19 O 3.716778 2.327259 2.369652 3.574829 3.914669 20 H 4.488331 2.806482 2.681979 3.805453 4.203642 11 12 13 14 15 11 H 0.000000 12 C 2.156149 0.000000 13 H 2.507949 1.091074 0.000000 14 H 3.067110 1.089286 1.766258 0.000000 15 H 2.497078 1.088979 1.760598 1.760790 0.000000 16 O 2.593085 4.293441 4.324739 4.946417 4.967181 17 O 2.477815 4.553872 4.717890 5.345471 4.971275 18 O 3.284881 2.959442 3.424687 2.670670 3.910515 19 O 4.411128 3.967847 4.131448 3.571099 5.010057 20 H 4.714644 3.816968 3.905103 3.237418 4.843618 16 17 18 19 20 16 O 0.000000 17 O 1.299879 0.000000 18 O 3.667339 4.437736 0.000000 19 O 4.235804 5.268277 1.425495 0.000000 20 H 4.915808 5.915708 1.864119 0.962034 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 0.734143 2.467359 0.644289 2 6 0 1.368589 1.821854 0.042155 3 1 0 1.228113 2.089001 -1.004156 4 1 0 2.408061 1.992642 0.316305 5 6 0 1.007240 0.374768 0.286093 6 1 0 1.200324 0.082467 1.317733 7 6 0 -0.424617 -0.016067 -0.107505 8 1 0 -0.532467 0.079442 -1.191358 9 6 0 -0.793046 -1.422694 0.340172 10 1 0 -0.835279 -1.432631 1.431825 11 1 0 0.016285 -2.095012 0.057463 12 6 0 -2.110046 -1.909391 -0.247893 13 1 0 -2.062279 -1.941393 -1.337450 14 1 0 -2.933914 -1.256503 0.037629 15 1 0 -2.342346 -2.913640 0.103384 16 8 0 1.907902 -0.424251 -0.537879 17 8 0 2.407892 -1.447837 0.088193 18 8 0 -1.364210 0.849522 0.520498 19 8 0 -1.543302 2.017668 -0.276619 20 1 0 -2.435626 1.876641 -0.607345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8093798 1.3367304 0.8252013 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 503.4623639774 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 = 503.4505040094 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.30D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000390 0.000053 0.001545 Ang= 0.18 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.860674371 A.U. after 15 cycles NFock= 15 Conv=0.96D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000035760 0.000002662 -0.000086172 2 6 0.000021959 -0.000125814 0.000127241 3 1 0.000005069 0.000017003 0.000089728 4 1 -0.000129024 0.000009110 -0.000027355 5 6 -0.000272850 -0.000377771 -0.000200272 6 1 0.000039473 0.000071897 -0.000140586 7 6 0.000083683 -0.000364956 0.000002337 8 1 -0.000023280 -0.000016556 0.000162153 9 6 0.000046956 0.000035318 0.000008155 10 1 0.000045834 -0.000008849 -0.000060652 11 1 0.000007966 -0.000055904 0.000025875 12 6 -0.000107989 0.000205443 -0.000030328 13 1 -0.000021476 -0.000019460 0.000126919 14 1 0.000129241 0.000098109 -0.000064688 15 1 -0.000018560 -0.000104683 -0.000067003 16 8 0.000124679 0.001119899 0.000782748 17 8 -0.000255159 -0.000668295 -0.000597510 18 8 0.000015344 0.000053346 -0.000094154 19 8 -0.000299141 0.000022691 -0.000185484 20 1 0.000571515 0.000106811 0.000229046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119899 RMS 0.000255845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000911393 RMS 0.000174124 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.07D-05 DEPred=-3.80D-05 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 8.38D-02 DXNew= 7.2519D-01 2.5138D-01 Trust test= 8.08D-01 RLast= 8.38D-02 DXMaxT set to 4.31D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00242 0.00328 0.00337 0.00485 0.00562 Eigenvalues --- 0.00663 0.01214 0.03502 0.03777 0.04146 Eigenvalues --- 0.04800 0.04919 0.05019 0.05478 0.05541 Eigenvalues --- 0.05682 0.05808 0.07423 0.07963 0.08442 Eigenvalues --- 0.12241 0.15532 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16059 0.16134 0.16592 0.17661 Eigenvalues --- 0.18917 0.19835 0.22045 0.23670 0.26249 Eigenvalues --- 0.27539 0.29210 0.29829 0.31302 0.33889 Eigenvalues --- 0.33955 0.33986 0.34131 0.34178 0.34230 Eigenvalues --- 0.34263 0.34334 0.34448 0.34672 0.35605 Eigenvalues --- 0.37310 0.41539 0.52053 0.59871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.24141586D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83689 0.16311 Iteration 1 RMS(Cart)= 0.00582790 RMS(Int)= 0.00001511 Iteration 2 RMS(Cart)= 0.00002100 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05430 0.00007 -0.00021 0.00055 0.00034 2.05464 R2 2.05786 0.00009 -0.00021 0.00060 0.00039 2.05825 R3 2.05696 0.00013 -0.00020 0.00067 0.00047 2.05744 R4 2.85601 -0.00006 -0.00039 0.00046 0.00007 2.85609 R5 2.05885 0.00011 -0.00033 0.00085 0.00052 2.05937 R6 2.90175 0.00043 -0.00031 0.00164 0.00132 2.90308 R7 2.75703 -0.00006 0.00032 -0.00070 -0.00039 2.75664 R8 2.06620 0.00016 -0.00033 0.00097 0.00064 2.06683 R9 2.87509 -0.00010 -0.00024 0.00002 -0.00021 2.87488 R10 2.69010 0.00032 0.00010 0.00044 0.00054 2.69064 R11 2.06455 0.00006 -0.00026 0.00062 0.00036 2.06491 R12 2.05881 0.00004 -0.00025 0.00055 0.00030 2.05911 R13 2.87660 -0.00009 -0.00038 0.00040 0.00002 2.87662 R14 2.06183 0.00013 -0.00024 0.00075 0.00050 2.06233 R15 2.05845 0.00017 -0.00021 0.00078 0.00057 2.05903 R16 2.05787 0.00011 -0.00020 0.00064 0.00044 2.05831 R17 2.45641 0.00091 0.00006 0.00118 0.00124 2.45766 R18 2.69379 0.00017 0.00090 -0.00117 -0.00027 2.69353 R19 1.81798 0.00059 -0.00041 0.00167 0.00126 1.81924 A1 1.88729 0.00004 0.00010 0.00013 0.00023 1.88753 A2 1.90145 0.00002 0.00007 -0.00009 -0.00002 1.90143 A3 1.91730 -0.00006 0.00010 -0.00057 -0.00047 1.91683 A4 1.90360 0.00000 0.00008 -0.00008 -0.00001 1.90359 A5 1.93813 0.00001 -0.00024 0.00055 0.00031 1.93844 A6 1.91549 -0.00001 -0.00011 0.00006 -0.00005 1.91544 A7 1.94695 0.00005 -0.00011 -0.00014 -0.00025 1.94670 A8 2.01007 -0.00006 0.00029 -0.00114 -0.00086 2.00921 A9 1.86046 -0.00032 -0.00021 -0.00140 -0.00161 1.85885 A10 1.91738 -0.00004 -0.00006 0.00033 0.00027 1.91765 A11 1.85296 0.00007 -0.00019 0.00168 0.00149 1.85446 A12 1.86658 0.00032 0.00025 0.00091 0.00116 1.86774 A13 1.90058 -0.00007 0.00037 -0.00029 0.00008 1.90066 A14 1.96677 0.00027 0.00018 0.00063 0.00081 1.96758 A15 1.92583 0.00000 0.00017 -0.00058 -0.00041 1.92542 A16 1.92683 -0.00004 0.00003 0.00014 0.00017 1.92699 A17 1.89557 0.00008 -0.00047 0.00104 0.00056 1.89613 A18 1.84682 -0.00024 -0.00032 -0.00092 -0.00124 1.84557 A19 1.88787 0.00008 -0.00022 0.00050 0.00027 1.88814 A20 1.89051 0.00010 0.00046 -0.00018 0.00027 1.89078 A21 1.97299 -0.00023 -0.00017 -0.00069 -0.00086 1.97213 A22 1.85708 -0.00002 0.00013 0.00017 0.00030 1.85738 A23 1.92800 0.00001 -0.00012 -0.00027 -0.00039 1.92761 A24 1.92321 0.00006 -0.00004 0.00052 0.00048 1.92368 A25 1.93615 0.00000 -0.00010 0.00025 0.00015 1.93630 A26 1.94064 0.00001 -0.00007 0.00020 0.00014 1.94078 A27 1.93349 -0.00008 -0.00005 -0.00047 -0.00052 1.93296 A28 1.88856 0.00002 0.00004 0.00021 0.00025 1.88881 A29 1.88012 0.00003 0.00010 -0.00009 0.00000 1.88012 A30 1.88267 0.00003 0.00010 -0.00011 -0.00001 1.88266 A31 1.97871 -0.00049 0.00005 -0.00209 -0.00204 1.97667 A32 1.91189 0.00043 0.00012 0.00068 0.00081 1.91270 A33 1.76057 0.00033 0.00004 0.00104 0.00107 1.76165 D1 -1.11318 0.00002 -0.00003 0.00178 0.00175 -1.11144 D2 1.08758 -0.00005 0.00003 0.00117 0.00120 1.08878 D3 -3.12858 0.00009 0.00037 0.00066 0.00103 -3.12755 D4 3.08310 0.00000 -0.00008 0.00165 0.00157 3.08466 D5 -0.99933 -0.00007 -0.00002 0.00103 0.00102 -0.99831 D6 1.06770 0.00008 0.00033 0.00052 0.00085 1.06855 D7 0.97703 0.00000 0.00005 0.00136 0.00140 0.97844 D8 -3.10539 -0.00007 0.00011 0.00074 0.00085 -3.10454 D9 -1.03836 0.00007 0.00045 0.00023 0.00068 -1.03768 D10 1.13975 -0.00005 0.00166 0.00507 0.00673 1.14648 D11 -2.99935 0.00003 0.00209 0.00546 0.00755 -2.99180 D12 -0.93923 -0.00010 0.00191 0.00432 0.00623 -0.93300 D13 -2.92758 -0.00007 0.00169 0.00424 0.00593 -2.92165 D14 -0.78349 0.00001 0.00212 0.00463 0.00675 -0.77674 D15 1.27662 -0.00012 0.00194 0.00349 0.00543 1.28205 D16 -0.92385 0.00016 0.00157 0.00688 0.00845 -0.91540 D17 1.22023 0.00025 0.00200 0.00727 0.00927 1.22951 D18 -3.00284 0.00012 0.00183 0.00613 0.00795 -2.99488 D19 2.36328 0.00000 -0.00274 0.00526 0.00252 2.36579 D20 0.28554 0.00007 -0.00241 0.00527 0.00286 0.28840 D21 -1.76107 -0.00007 -0.00237 0.00362 0.00124 -1.75982 D22 1.17495 0.00000 -0.00066 -0.00411 -0.00477 1.17018 D23 -0.83117 -0.00007 -0.00092 -0.00448 -0.00540 -0.83658 D24 -2.96759 -0.00007 -0.00108 -0.00455 -0.00564 -2.97323 D25 -2.97890 0.00007 -0.00003 -0.00394 -0.00397 -2.98287 D26 1.29816 0.00000 -0.00029 -0.00431 -0.00461 1.29355 D27 -0.83826 0.00000 -0.00045 -0.00439 -0.00484 -0.84310 D28 -0.93105 0.00001 -0.00075 -0.00317 -0.00392 -0.93497 D29 -2.93717 -0.00006 -0.00102 -0.00353 -0.00456 -2.94173 D30 1.20959 -0.00007 -0.00118 -0.00361 -0.00479 1.20481 D31 1.49788 -0.00002 0.00025 0.00329 0.00354 1.50142 D32 -0.58415 0.00003 -0.00001 0.00335 0.00334 -0.58082 D33 -2.65289 0.00016 0.00037 0.00316 0.00352 -2.64937 D34 1.06399 0.00004 0.00047 0.00021 0.00068 1.06467 D35 -1.03861 0.00001 0.00054 -0.00037 0.00017 -1.03844 D36 -3.13198 0.00002 0.00048 -0.00005 0.00044 -3.13155 D37 -3.10107 0.00000 -0.00003 0.00018 0.00015 -3.10092 D38 1.07952 -0.00003 0.00004 -0.00040 -0.00036 1.07916 D39 -1.01385 -0.00002 -0.00001 -0.00008 -0.00009 -1.01394 D40 -1.05407 0.00002 0.00003 0.00054 0.00058 -1.05349 D41 3.12652 -0.00001 0.00010 -0.00003 0.00007 3.12659 D42 1.03315 0.00000 0.00005 0.00029 0.00033 1.03348 D43 1.91043 0.00014 0.01120 0.00070 0.01191 1.92234 Item Value Threshold Converged? Maximum Force 0.000911 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.021324 0.001800 NO RMS Displacement 0.005826 0.001200 NO Predicted change in Energy=-6.641838D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.729182 2.460423 -0.662738 2 6 0 -1.361975 1.822250 -0.050801 3 1 0 -1.215140 2.098961 0.992359 4 1 0 -2.402756 1.993010 -0.320966 5 6 0 -1.005324 0.372113 -0.283522 6 1 0 -1.203486 0.071480 -1.312092 7 6 0 0.428239 -0.017759 0.107550 8 1 0 0.539105 0.080871 1.191158 9 6 0 0.796968 -1.425006 -0.337542 10 1 0 0.832127 -1.439007 -1.429592 11 1 0 -0.008590 -2.098618 -0.046639 12 6 0 2.119672 -1.904980 0.243226 13 1 0 2.079611 -1.933299 1.333462 14 1 0 2.939668 -1.250434 -0.050682 15 1 0 2.352549 -2.909981 -0.106234 16 8 0 -1.904895 -0.415200 0.552461 17 8 0 -2.408158 -1.444668 -0.062614 18 8 0 1.365918 0.846075 -0.526350 19 8 0 1.551486 2.015076 0.267774 20 1 0 2.450028 1.879248 0.585531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087271 0.000000 3 H 1.762429 1.089180 0.000000 4 H 1.770913 1.088748 1.773832 0.000000 5 C 2.140350 1.511376 2.157290 2.140450 0.000000 6 H 2.520650 2.163601 3.069416 2.472420 1.089773 7 C 2.841540 2.572076 2.822071 3.498764 1.536242 8 H 3.272269 2.861637 2.681340 3.820646 2.155172 9 C 4.187056 3.909977 4.270312 4.682023 2.545744 10 H 4.269813 4.165447 4.751249 4.844818 2.823094 11 H 4.656574 4.147875 4.489426 4.748548 2.674715 12 C 5.290887 5.108871 5.264383 5.997083 3.902335 13 H 5.583809 5.278716 5.218320 6.184226 4.176887 14 H 5.254097 5.286352 5.437722 6.255756 4.271983 15 H 6.216752 6.016209 6.246985 6.833620 4.698817 16 O 3.335898 2.380099 2.643914 2.609639 1.458752 17 O 4.292883 3.430363 3.885044 3.447377 2.305956 18 O 2.648427 2.936062 3.246238 3.944686 2.430308 19 O 2.503125 2.937163 2.861168 3.997891 3.088775 20 H 3.464580 3.865169 3.694217 4.938035 3.868613 6 7 8 9 10 6 H 0.000000 7 C 2.164688 0.000000 8 H 3.050078 1.093721 0.000000 9 C 2.681610 1.521319 2.161269 0.000000 10 H 2.537538 2.132106 3.043719 1.092705 0.000000 11 H 2.781811 2.131799 2.565596 1.089634 1.747699 12 C 4.167588 2.537905 2.709313 1.522240 2.161764 13 H 4.668707 2.810549 2.539743 2.166977 3.071646 14 H 4.528172 2.802107 3.012847 2.168854 2.525605 15 H 4.794642 3.480463 3.730550 2.162981 2.495340 16 O 2.050705 2.408198 2.574327 3.018589 3.531006 17 O 2.304590 3.179649 3.547615 3.216956 3.516832 18 O 2.796288 1.423827 2.054019 2.348864 2.514434 19 O 3.723361 2.328041 2.370380 3.573495 3.915255 20 H 4.496350 2.813314 2.693059 3.808249 4.205846 11 12 13 14 15 11 H 0.000000 12 C 2.156622 0.000000 13 H 2.508504 1.091339 0.000000 14 H 3.067843 1.089590 1.766878 0.000000 15 H 2.497367 1.089211 1.761002 1.761219 0.000000 16 O 2.605530 4.302583 4.334845 4.952897 4.978317 17 O 2.487133 4.561433 4.725236 5.351365 4.981302 18 O 3.284907 2.954437 3.419530 2.664264 3.906136 19 O 4.410801 3.961095 4.123624 3.562586 5.003776 20 H 4.718883 3.814013 3.902836 3.231010 4.839913 16 17 18 19 20 16 O 0.000000 17 O 1.300536 0.000000 18 O 3.667815 4.439167 0.000000 19 O 4.234839 5.268564 1.425353 0.000000 20 H 4.922494 5.922033 1.865214 0.962702 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 0.735965 2.461120 0.656842 2 6 0 1.370326 1.818867 0.050827 3 1 0 1.229213 2.091302 -0.994247 4 1 0 2.410149 1.988526 0.325339 5 6 0 1.009319 0.370557 0.288167 6 1 0 1.201776 0.074024 1.319008 7 6 0 -0.423175 -0.017879 -0.108213 8 1 0 -0.528517 0.076221 -1.192775 9 6 0 -0.797204 -1.422336 0.341246 10 1 0 -0.837738 -1.431449 1.433161 11 1 0 0.008270 -2.098994 0.057259 12 6 0 -2.118113 -1.901953 -0.243887 13 1 0 -2.072779 -1.935163 -1.333779 14 1 0 -2.938081 -1.244316 0.043117 15 1 0 -2.354929 -2.904890 0.108840 16 8 0 1.911220 -0.422408 -0.539926 17 8 0 2.409177 -1.450261 0.082128 18 8 0 -1.362024 0.850801 0.517279 19 8 0 -1.541106 2.016697 -0.282876 20 1 0 -2.438381 1.881448 -0.604436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8124592 1.3338919 0.8248475 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 503.3786556568 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 = 503.3667938687 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.30D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000258 -0.000026 0.000771 Ang= -0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.860680340 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000011863 -0.000001420 0.000017498 2 6 0.000065142 0.000090855 0.000022224 3 1 -0.000006380 -0.000033997 -0.000054147 4 1 0.000033740 -0.000019831 0.000006950 5 6 -0.000026509 -0.000042494 0.000084982 6 1 -0.000006075 0.000031494 0.000118152 7 6 0.000031266 -0.000119192 -0.000017746 8 1 -0.000021913 0.000029143 -0.000100610 9 6 -0.000020336 0.000013494 -0.000006134 10 1 0.000004869 0.000002461 0.000062990 11 1 0.000000502 0.000000418 0.000008236 12 6 0.000004730 0.000015035 0.000020462 13 1 -0.000002521 -0.000000911 -0.000047198 14 1 -0.000057758 -0.000028114 0.000002196 15 1 -0.000012772 0.000020589 0.000010066 16 8 0.000159667 0.000361842 0.000021629 17 8 -0.000165872 -0.000425849 -0.000150590 18 8 0.000010328 -0.000041146 -0.000083374 19 8 0.000113333 0.000129184 0.000126072 20 1 -0.000091577 0.000018437 -0.000041660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425849 RMS 0.000094544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473116 RMS 0.000065178 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.97D-06 DEPred=-6.64D-06 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 7.2519D-01 9.0432D-02 Trust test= 8.99D-01 RLast= 3.01D-02 DXMaxT set to 4.31D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00261 0.00330 0.00339 0.00485 0.00546 Eigenvalues --- 0.00614 0.01235 0.03508 0.03766 0.04146 Eigenvalues --- 0.04801 0.04927 0.05196 0.05474 0.05544 Eigenvalues --- 0.05685 0.05816 0.07395 0.08021 0.08434 Eigenvalues --- 0.12224 0.15645 0.15987 0.16000 0.16000 Eigenvalues --- 0.16012 0.16058 0.16136 0.16551 0.17757 Eigenvalues --- 0.18750 0.20445 0.22163 0.24867 0.26767 Eigenvalues --- 0.28304 0.29211 0.29792 0.31282 0.33872 Eigenvalues --- 0.33981 0.34080 0.34134 0.34184 0.34245 Eigenvalues --- 0.34301 0.34325 0.34516 0.34902 0.36807 Eigenvalues --- 0.37717 0.41435 0.51241 0.58065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.02785332D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90450 0.08478 0.01071 Iteration 1 RMS(Cart)= 0.00305134 RMS(Int)= 0.00000536 Iteration 2 RMS(Cart)= 0.00000576 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 2.05464 -0.00002 -0.00005 0.00008 0.00003 2.05468 R2 2.05825 -0.00006 -0.00005 -0.00002 -0.00007 2.05818 R3 2.05744 -0.00004 -0.00006 0.00007 0.00001 2.05745 R4 2.85609 0.00001 -0.00003 0.00011 0.00008 2.85616 R5 2.05937 -0.00012 -0.00007 -0.00011 -0.00018 2.05919 R6 2.90308 -0.00006 -0.00015 0.00024 0.00009 2.90317 R7 2.75664 -0.00004 0.00006 -0.00025 -0.00019 2.75645 R8 2.06683 -0.00010 -0.00008 -0.00003 -0.00011 2.06672 R9 2.87488 -0.00006 0.00000 -0.00021 -0.00020 2.87467 R10 2.69064 0.00008 -0.00005 0.00034 0.00030 2.69094 R11 2.06491 -0.00006 -0.00005 -0.00003 -0.00008 2.06484 R12 2.05911 0.00000 -0.00005 0.00012 0.00008 2.05919 R13 2.87662 -0.00007 -0.00003 -0.00015 -0.00018 2.87644 R14 2.06233 -0.00005 -0.00006 0.00006 -0.00001 2.06233 R15 2.05903 -0.00006 -0.00007 0.00004 -0.00003 2.05900 R16 2.05831 -0.00003 -0.00006 0.00009 0.00003 2.05835 R17 2.45766 0.00047 -0.00011 0.00105 0.00094 2.45860 R18 2.69353 0.00017 0.00008 0.00022 0.00030 2.69383 R19 1.81924 -0.00010 -0.00015 0.00025 0.00011 1.81935 A1 1.88753 0.00000 -0.00002 0.00010 0.00008 1.88761 A2 1.90143 0.00000 0.00001 0.00005 0.00006 1.90149 A3 1.91683 0.00003 0.00005 0.00003 0.00008 1.91690 A4 1.90359 0.00002 0.00001 0.00001 0.00002 1.90361 A5 1.93844 -0.00003 -0.00005 -0.00006 -0.00010 1.93834 A6 1.91544 -0.00002 0.00000 -0.00013 -0.00013 1.91531 A7 1.94670 0.00002 0.00002 0.00002 0.00004 1.94674 A8 2.00921 -0.00008 0.00010 -0.00055 -0.00044 2.00877 A9 1.85885 0.00007 0.00014 0.00007 0.00021 1.85906 A10 1.91765 0.00002 -0.00003 -0.00002 -0.00005 1.91760 A11 1.85446 -0.00005 -0.00016 0.00004 -0.00011 1.85434 A12 1.86774 0.00001 -0.00009 0.00051 0.00042 1.86815 A13 1.90066 0.00000 0.00002 -0.00039 -0.00038 1.90029 A14 1.96758 -0.00005 -0.00007 0.00008 0.00002 1.96759 A15 1.92542 -0.00002 0.00005 -0.00015 -0.00010 1.92532 A16 1.92699 0.00001 -0.00001 0.00006 0.00004 1.92704 A17 1.89613 -0.00002 -0.00009 0.00006 -0.00002 1.89611 A18 1.84557 0.00009 0.00010 0.00037 0.00046 1.84604 A19 1.88814 0.00000 -0.00004 0.00017 0.00013 1.88828 A20 1.89078 0.00000 0.00000 -0.00004 -0.00004 1.89074 A21 1.97213 0.00000 0.00007 -0.00023 -0.00016 1.97197 A22 1.85738 0.00000 -0.00002 0.00014 0.00012 1.85750 A23 1.92761 0.00000 0.00003 -0.00007 -0.00005 1.92757 A24 1.92368 -0.00001 -0.00005 0.00006 0.00001 1.92369 A25 1.93630 0.00000 -0.00002 0.00007 0.00005 1.93635 A26 1.94078 -0.00003 -0.00002 -0.00010 -0.00012 1.94066 A27 1.93296 0.00000 0.00005 -0.00016 -0.00012 1.93285 A28 1.88881 0.00001 -0.00002 0.00016 0.00013 1.88895 A29 1.88012 0.00000 0.00001 0.00000 0.00001 1.88013 A30 1.88266 0.00001 0.00001 0.00004 0.00005 1.88272 A31 1.97667 0.00016 0.00020 -0.00004 0.00015 1.97683 A32 1.91270 0.00003 -0.00007 0.00035 0.00028 1.91297 A33 1.76165 0.00000 -0.00010 0.00035 0.00025 1.76189 D1 -1.11144 0.00000 -0.00017 0.00027 0.00010 -1.11134 D2 1.08878 -0.00002 -0.00011 -0.00020 -0.00031 1.08846 D3 -3.12755 0.00000 -0.00007 0.00016 0.00009 -3.12746 D4 3.08466 0.00000 -0.00015 0.00016 0.00001 3.08467 D5 -0.99831 -0.00002 -0.00010 -0.00031 -0.00040 -0.99871 D6 1.06855 0.00000 -0.00006 0.00006 0.00000 1.06855 D7 0.97844 0.00001 -0.00013 0.00026 0.00013 0.97857 D8 -3.10454 -0.00001 -0.00007 -0.00020 -0.00027 -3.10481 D9 -1.03768 0.00001 -0.00004 0.00016 0.00013 -1.03755 D10 1.14648 0.00000 -0.00053 -0.00271 -0.00325 1.14323 D11 -2.99180 -0.00002 -0.00058 -0.00287 -0.00345 -2.99525 D12 -0.93300 0.00004 -0.00047 -0.00246 -0.00293 -0.93593 D13 -2.92165 -0.00001 -0.00046 -0.00314 -0.00360 -2.92525 D14 -0.77674 -0.00003 -0.00051 -0.00330 -0.00380 -0.78054 D15 1.28205 0.00003 -0.00039 -0.00289 -0.00328 1.27878 D16 -0.91540 -0.00005 -0.00070 -0.00283 -0.00353 -0.91893 D17 1.22951 -0.00007 -0.00075 -0.00298 -0.00374 1.22577 D18 -2.99488 -0.00001 -0.00064 -0.00257 -0.00321 -2.99810 D19 2.36579 0.00008 -0.00042 0.00755 0.00713 2.37292 D20 0.28840 0.00004 -0.00043 0.00747 0.00704 0.29544 D21 -1.75982 0.00003 -0.00027 0.00723 0.00695 -1.75287 D22 1.17018 0.00001 0.00041 -0.00046 -0.00005 1.17013 D23 -0.83658 0.00001 0.00046 -0.00070 -0.00024 -0.83682 D24 -2.97323 0.00001 0.00047 -0.00059 -0.00012 -2.97335 D25 -2.98287 -0.00001 0.00038 -0.00087 -0.00049 -2.98337 D26 1.29355 -0.00002 0.00042 -0.00110 -0.00068 1.29287 D27 -0.84310 -0.00001 0.00043 -0.00099 -0.00056 -0.84366 D28 -0.93497 0.00001 0.00032 -0.00056 -0.00023 -0.93520 D29 -2.94173 0.00001 0.00037 -0.00079 -0.00042 -2.94215 D30 1.20481 0.00001 0.00038 -0.00068 -0.00030 1.20450 D31 1.50142 -0.00001 -0.00032 0.00029 -0.00003 1.50139 D32 -0.58082 0.00002 -0.00032 0.00083 0.00051 -0.58031 D33 -2.64937 -0.00003 -0.00031 0.00053 0.00022 -2.64915 D34 1.06467 -0.00001 -0.00003 -0.00034 -0.00037 1.06429 D35 -1.03844 -0.00001 0.00002 -0.00052 -0.00050 -1.03894 D36 -3.13155 0.00000 -0.00001 -0.00040 -0.00041 -3.13195 D37 -3.10092 0.00000 -0.00002 -0.00033 -0.00035 -3.10126 D38 1.07916 0.00000 0.00004 -0.00051 -0.00047 1.07869 D39 -1.01394 0.00000 0.00001 -0.00039 -0.00038 -1.01432 D40 -1.05349 0.00000 -0.00005 -0.00017 -0.00022 -1.05371 D41 3.12659 0.00000 0.00000 -0.00035 -0.00035 3.12624 D42 1.03348 0.00000 -0.00003 -0.00023 -0.00026 1.03322 D43 1.92234 0.00002 -0.00040 0.00509 0.00469 1.92703 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000065 0.000300 YES Maximum Displacement 0.011478 0.001800 NO RMS Displacement 0.003050 0.001200 NO Predicted change in Energy=-1.166309D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.728661 2.462074 -0.658226 2 6 0 -1.362080 1.822446 -0.048428 3 1 0 -1.216238 2.096504 0.995534 4 1 0 -2.402616 1.993850 -0.319153 5 6 0 -1.005395 0.372783 -0.284289 6 1 0 -1.202516 0.074651 -1.313684 7 6 0 0.428054 -0.017486 0.106995 8 1 0 0.538673 0.082128 1.190478 9 6 0 0.795936 -1.425296 -0.336644 10 1 0 0.830920 -1.440614 -1.428640 11 1 0 -0.009883 -2.098203 -0.044678 12 6 0 2.118487 -1.905071 0.244394 13 1 0 2.078797 -1.931774 1.334681 14 1 0 2.938659 -1.251393 -0.050897 15 1 0 2.350614 -2.910741 -0.103695 16 8 0 -1.905738 -0.416612 0.548717 17 8 0 -2.402084 -1.449706 -0.066950 18 8 0 1.366079 0.845773 -0.527529 19 8 0 1.552354 2.015441 0.265736 20 1 0 2.452502 1.881799 0.580027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087289 0.000000 3 H 1.762468 1.089143 0.000000 4 H 1.770969 1.088755 1.773818 0.000000 5 C 2.140455 1.511416 2.157224 2.140398 0.000000 6 H 2.520705 2.163590 3.069294 2.472379 1.089676 7 C 2.841087 2.571787 2.821729 3.498538 1.536290 8 H 3.269249 2.859450 2.678698 3.819012 2.154893 9 C 4.188014 3.909978 4.269264 4.682052 2.545707 10 H 4.272799 4.166749 4.751702 4.845850 2.823118 11 H 4.657168 4.147281 4.486970 4.748201 2.674739 12 C 5.290835 5.108275 5.262813 5.996628 3.902148 13 H 5.582061 5.277006 5.215295 6.182941 4.176636 14 H 5.254325 5.286289 5.437518 6.255621 4.271766 15 H 6.217442 6.015830 6.245257 6.833347 4.698610 16 O 3.336024 2.380237 2.644013 2.609677 1.458651 17 O 4.295576 3.433501 3.887249 3.452779 2.306392 18 O 2.649047 2.937053 3.248447 3.945196 2.430385 19 O 2.501244 2.937665 2.864311 3.998044 3.089164 20 H 3.462628 3.866460 3.698432 4.938953 3.870558 6 7 8 9 10 6 H 0.000000 7 C 2.164620 0.000000 8 H 3.050021 1.093662 0.000000 9 C 2.682958 1.521210 2.161161 0.000000 10 H 2.538524 2.132081 3.043671 1.092664 0.000000 11 H 2.784609 2.131707 2.565223 1.089676 1.747777 12 C 4.168450 2.537601 2.709216 1.522147 2.161618 13 H 4.669754 2.810100 2.539405 2.166929 3.071544 14 H 4.527953 2.801891 3.013176 2.168676 2.525182 15 H 4.795975 3.480165 3.730319 2.162830 2.495240 16 O 2.050463 2.408528 2.575994 3.016679 3.528147 17 O 2.305856 3.176663 3.546222 3.209465 3.508076 18 O 2.794701 1.423983 2.054094 2.349310 2.515146 19 O 3.721632 2.328528 2.370738 3.574032 3.916081 20 H 4.495674 2.815925 2.697074 3.810692 4.207458 11 12 13 14 15 11 H 0.000000 12 C 2.156577 0.000000 13 H 2.508568 1.091336 0.000000 14 H 3.067740 1.089575 1.766949 0.000000 15 H 2.497128 1.089230 1.761018 1.761255 0.000000 16 O 2.602716 4.301455 4.334740 4.952230 4.976229 17 O 2.478642 4.554103 4.719666 5.344448 4.972335 18 O 3.285333 2.954509 3.419146 2.664262 3.906448 19 O 4.411237 3.961234 4.123141 3.562907 5.004094 20 H 4.721654 3.816359 3.905445 3.232848 4.842137 16 17 18 19 20 16 O 0.000000 17 O 1.301033 0.000000 18 O 3.668339 4.436261 0.000000 19 O 4.237141 5.268349 1.425514 0.000000 20 H 4.927264 5.923218 1.865568 0.962759 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 0.730764 2.464832 0.651468 2 6 0 1.366872 1.822625 0.047205 3 1 0 1.225660 2.092245 -0.998547 4 1 0 2.406200 1.995186 0.321807 5 6 0 1.009129 0.373974 0.287639 6 1 0 1.201685 0.080218 1.319155 7 6 0 -0.422576 -0.017965 -0.108331 8 1 0 -0.528392 0.077045 -1.192708 9 6 0 -0.792435 -1.423881 0.339649 10 1 0 -0.832257 -1.434561 1.431535 11 1 0 0.014663 -2.098016 0.054117 12 6 0 -2.112404 -1.906130 -0.245200 13 1 0 -2.067883 -1.937464 -1.335178 14 1 0 -2.933869 -1.251211 0.043675 15 1 0 -2.346082 -2.910314 0.106125 16 8 0 1.913146 -0.418945 -0.538010 17 8 0 2.406748 -1.449410 0.084233 18 8 0 -1.363394 0.847974 0.518358 19 8 0 -1.546140 2.014260 -0.280686 20 1 0 -2.444888 1.879277 -0.598392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8114289 1.3353159 0.8250394 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 503.3944644266 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 = 503.3826049204 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000003 -0.000920 Ang= -0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.860681616 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000040023 -0.000028928 0.000021362 2 6 -0.000003386 0.000016178 0.000006039 3 1 -0.000001595 -0.000015976 -0.000025987 4 1 0.000037105 0.000005434 0.000016909 5 6 0.000034211 -0.000064814 0.000025947 6 1 0.000007336 0.000024790 0.000039492 7 6 -0.000014102 -0.000022900 0.000027169 8 1 0.000018538 0.000025954 -0.000061603 9 6 0.000007291 0.000006317 0.000002870 10 1 -0.000009251 -0.000005245 0.000038195 11 1 0.000066708 0.000027211 -0.000022126 12 6 0.000038869 -0.000025027 0.000007815 13 1 0.000003921 0.000004746 -0.000046514 14 1 -0.000038753 -0.000030304 0.000017853 15 1 -0.000003400 0.000029703 0.000017313 16 8 -0.000051871 0.000096972 -0.000074798 17 8 0.000006096 -0.000005979 0.000022713 18 8 -0.000003494 -0.000068295 -0.000067199 19 8 0.000106758 0.000068448 0.000132723 20 1 -0.000160960 -0.000038286 -0.000078172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160960 RMS 0.000046675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170773 RMS 0.000040256 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.28D-06 DEPred=-1.17D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 7.2519D-01 5.0415D-02 Trust test= 1.09D+00 RLast= 1.68D-02 DXMaxT set to 4.31D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00268 0.00303 0.00339 0.00422 0.00521 Eigenvalues --- 0.00596 0.01241 0.03504 0.03760 0.04286 Eigenvalues --- 0.04805 0.04959 0.05188 0.05486 0.05545 Eigenvalues --- 0.05682 0.05816 0.07306 0.08105 0.08447 Eigenvalues --- 0.12271 0.15699 0.15845 0.16000 0.16005 Eigenvalues --- 0.16017 0.16027 0.16113 0.16786 0.17594 Eigenvalues --- 0.18525 0.21791 0.22172 0.24665 0.26944 Eigenvalues --- 0.28289 0.29209 0.30190 0.31468 0.33900 Eigenvalues --- 0.33979 0.34069 0.34134 0.34239 0.34268 Eigenvalues --- 0.34298 0.34398 0.34779 0.34997 0.36043 Eigenvalues --- 0.37537 0.42598 0.54540 0.60015 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.09150388D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04031 -0.00102 -0.03261 -0.00668 Iteration 1 RMS(Cart)= 0.00148935 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000318 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 2.05468 -0.00005 0.00002 -0.00011 -0.00008 2.05460 R2 2.05818 -0.00003 0.00002 -0.00008 -0.00006 2.05812 R3 2.05745 -0.00004 0.00003 -0.00007 -0.00004 2.05741 R4 2.85616 -0.00002 0.00002 0.00002 0.00004 2.85621 R5 2.05919 -0.00005 0.00003 -0.00016 -0.00014 2.05905 R6 2.90317 0.00001 0.00007 0.00020 0.00027 2.90344 R7 2.75645 -0.00005 -0.00004 -0.00028 -0.00031 2.75614 R8 2.06672 -0.00006 0.00003 -0.00016 -0.00013 2.06660 R9 2.87467 0.00000 -0.00001 -0.00005 -0.00005 2.87462 R10 2.69094 -0.00006 0.00003 0.00001 0.00004 2.69098 R11 2.06484 -0.00004 0.00002 -0.00011 -0.00009 2.06475 R12 2.05919 -0.00007 0.00003 -0.00015 -0.00012 2.05907 R13 2.87644 0.00001 0.00001 -0.00001 0.00000 2.87644 R14 2.06233 -0.00005 0.00003 -0.00010 -0.00007 2.06226 R15 2.05900 -0.00005 0.00003 -0.00012 -0.00009 2.05891 R16 2.05835 -0.00003 0.00003 -0.00005 -0.00002 2.05832 R17 2.45860 -0.00001 0.00008 0.00044 0.00053 2.45912 R18 2.69383 0.00005 -0.00004 0.00016 0.00013 2.69396 R19 1.81935 -0.00017 0.00007 -0.00019 -0.00012 1.81923 A1 1.88761 0.00001 0.00001 0.00009 0.00010 1.88771 A2 1.90149 -0.00001 0.00000 -0.00005 -0.00005 1.90144 A3 1.91690 0.00000 -0.00002 0.00005 0.00003 1.91693 A4 1.90361 0.00000 0.00000 -0.00004 -0.00004 1.90356 A5 1.93834 -0.00002 0.00002 -0.00012 -0.00010 1.93824 A6 1.91531 0.00002 0.00000 0.00007 0.00007 1.91538 A7 1.94674 0.00003 0.00000 -0.00008 -0.00008 1.94665 A8 2.00877 -0.00004 -0.00006 -0.00050 -0.00057 2.00820 A9 1.85906 -0.00008 -0.00005 -0.00043 -0.00048 1.85858 A10 1.91760 -0.00001 0.00001 0.00001 0.00002 1.91762 A11 1.85434 -0.00001 0.00006 0.00011 0.00017 1.85452 A12 1.86815 0.00011 0.00005 0.00098 0.00104 1.86919 A13 1.90029 -0.00001 -0.00003 -0.00013 -0.00015 1.90013 A14 1.96759 0.00011 0.00003 0.00076 0.00079 1.96838 A15 1.92532 -0.00006 -0.00003 -0.00049 -0.00052 1.92480 A16 1.92704 -0.00002 0.00001 0.00013 0.00013 1.92717 A17 1.89611 0.00001 0.00004 -0.00041 -0.00037 1.89574 A18 1.84604 -0.00002 -0.00002 0.00009 0.00007 1.84611 A19 1.88828 -0.00001 0.00003 0.00011 0.00013 1.88841 A20 1.89074 0.00001 -0.00001 0.00011 0.00010 1.89085 A21 1.97197 0.00001 -0.00003 0.00000 -0.00004 1.97193 A22 1.85750 0.00000 0.00001 -0.00004 -0.00003 1.85748 A23 1.92757 0.00000 -0.00001 -0.00002 -0.00004 1.92753 A24 1.92369 -0.00002 0.00002 -0.00015 -0.00013 1.92356 A25 1.93635 0.00000 0.00001 0.00000 0.00002 1.93637 A26 1.94066 0.00000 0.00000 -0.00004 -0.00003 1.94063 A27 1.93285 0.00001 -0.00002 0.00003 0.00001 1.93286 A28 1.88895 0.00000 0.00001 0.00001 0.00002 1.88897 A29 1.88013 0.00000 0.00000 -0.00003 -0.00003 1.88010 A30 1.88272 0.00000 0.00000 0.00002 0.00002 1.88274 A31 1.97683 0.00004 -0.00008 0.00021 0.00014 1.97696 A32 1.91297 -0.00013 0.00004 -0.00028 -0.00024 1.91273 A33 1.76189 -0.00012 0.00005 -0.00046 -0.00041 1.76148 D1 -1.11134 0.00000 0.00007 0.00082 0.00090 -1.11044 D2 1.08846 -0.00002 0.00003 0.00035 0.00038 1.08885 D3 -3.12746 0.00004 0.00003 0.00099 0.00101 -3.12645 D4 3.08467 0.00000 0.00007 0.00076 0.00082 3.08549 D5 -0.99871 -0.00002 0.00002 0.00029 0.00031 -0.99840 D6 1.06855 0.00003 0.00002 0.00092 0.00094 1.06949 D7 0.97857 0.00000 0.00006 0.00084 0.00090 0.97947 D8 -3.10481 -0.00002 0.00002 0.00037 0.00038 -3.10443 D9 -1.03755 0.00004 0.00001 0.00100 0.00102 -1.03654 D10 1.14323 -0.00003 0.00007 -0.00028 -0.00022 1.14302 D11 -2.99525 0.00000 0.00007 0.00031 0.00038 -2.99487 D12 -0.93593 0.00000 0.00005 0.00059 0.00064 -0.93530 D13 -2.92525 -0.00004 0.00002 -0.00079 -0.00077 -2.92601 D14 -0.78054 -0.00001 0.00003 -0.00020 -0.00017 -0.78071 D15 1.27878 0.00000 0.00000 0.00008 0.00008 1.27886 D16 -0.91893 0.00001 0.00013 -0.00012 0.00001 -0.91893 D17 1.22577 0.00004 0.00013 0.00047 0.00060 1.22637 D18 -2.99810 0.00005 0.00011 0.00075 0.00086 -2.99724 D19 2.37292 0.00002 0.00050 0.00506 0.00556 2.37848 D20 0.29544 0.00003 0.00049 0.00531 0.00581 0.30125 D21 -1.75287 -0.00001 0.00043 0.00477 0.00519 -1.74768 D22 1.17013 -0.00002 -0.00016 -0.00098 -0.00114 1.16899 D23 -0.83682 -0.00003 -0.00018 -0.00104 -0.00123 -0.83805 D24 -2.97335 -0.00002 -0.00018 -0.00093 -0.00112 -2.97446 D25 -2.98337 0.00002 -0.00017 -0.00051 -0.00069 -2.98405 D26 1.29287 0.00001 -0.00020 -0.00058 -0.00077 1.29209 D27 -0.84366 0.00002 -0.00019 -0.00047 -0.00066 -0.84432 D28 -0.93520 0.00000 -0.00013 -0.00088 -0.00101 -0.93621 D29 -2.94215 0.00000 -0.00015 -0.00094 -0.00110 -2.94325 D30 1.20450 0.00001 -0.00015 -0.00083 -0.00099 1.20352 D31 1.50139 -0.00004 0.00013 0.00060 0.00073 1.50212 D32 -0.58031 0.00001 0.00015 0.00130 0.00145 -0.57886 D33 -2.64915 0.00005 0.00013 0.00130 0.00144 -2.64772 D34 1.06429 0.00000 -0.00001 -0.00043 -0.00044 1.06386 D35 -1.03894 0.00000 -0.00004 -0.00041 -0.00045 -1.03939 D36 -3.13195 0.00000 -0.00002 -0.00044 -0.00046 -3.13241 D37 -3.10126 0.00000 -0.00001 -0.00031 -0.00032 -3.10158 D38 1.07869 0.00001 -0.00003 -0.00029 -0.00033 1.07836 D39 -1.01432 0.00000 -0.00002 -0.00032 -0.00034 -1.01467 D40 -1.05371 -0.00001 0.00001 -0.00046 -0.00045 -1.05417 D41 3.12624 -0.00001 -0.00002 -0.00045 -0.00046 3.12578 D42 1.03322 -0.00001 0.00000 -0.00048 -0.00048 1.03275 D43 1.92703 -0.00002 0.00020 -0.00294 -0.00274 1.92429 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.005420 0.001800 NO RMS Displacement 0.001490 0.001200 NO Predicted change in Energy=-5.148450D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.727733 2.461893 -0.658975 2 6 0 -1.361398 1.822918 -0.048826 3 1 0 -1.214856 2.096855 0.995035 4 1 0 -2.401879 1.995290 -0.319057 5 6 0 -1.006122 0.372879 -0.284658 6 1 0 -1.203169 0.075130 -1.314101 7 6 0 0.427280 -0.017965 0.106786 8 1 0 0.537816 0.082103 1.190170 9 6 0 0.795823 -1.425682 -0.336504 10 1 0 0.830143 -1.441563 -1.428466 11 1 0 -0.009204 -2.099076 -0.043720 12 6 0 2.119064 -1.904285 0.243925 13 1 0 2.080222 -1.930141 1.334228 14 1 0 2.938607 -1.250422 -0.052521 15 1 0 2.351462 -2.910109 -0.103503 16 8 0 -1.907914 -0.414967 0.547957 17 8 0 -2.400475 -1.451436 -0.065660 18 8 0 1.365125 0.845645 -0.527577 19 8 0 1.551871 2.014554 0.266815 20 1 0 2.451200 1.878931 0.582402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087246 0.000000 3 H 1.762468 1.089111 0.000000 4 H 1.770883 1.088733 1.773747 0.000000 5 C 2.140466 1.511439 2.157146 2.140453 0.000000 6 H 2.520291 2.163497 3.069140 2.472657 1.089603 7 C 2.840800 2.571465 2.821004 3.498383 1.536434 8 H 3.268693 2.858769 2.677530 3.818358 2.154858 9 C 4.187894 3.910212 4.268969 4.682805 2.546472 10 H 4.272712 4.166905 4.751398 4.846516 2.823538 11 H 4.658033 4.148553 4.487589 4.750215 2.676277 12 C 5.289896 5.107970 5.261969 5.996879 3.902776 13 H 5.580989 5.276650 5.214335 6.183170 4.177345 14 H 5.252725 5.285401 5.436258 6.255116 4.271988 15 H 6.216784 6.015800 6.244606 6.834007 4.699382 16 O 3.335542 2.379697 2.643758 2.608650 1.458485 17 O 4.297003 3.435310 3.888590 3.456028 2.306578 18 O 2.647561 2.935675 3.246564 3.944044 2.430088 19 O 2.500759 2.936578 2.862142 3.996969 3.089101 20 H 3.462150 3.864905 3.695637 4.937464 3.869504 6 7 8 9 10 6 H 0.000000 7 C 2.164706 0.000000 8 H 3.049992 1.093596 0.000000 9 C 2.684046 1.521183 2.161184 0.000000 10 H 2.539251 2.132118 3.043725 1.092616 0.000000 11 H 2.786861 2.131712 2.565006 1.089610 1.747669 12 C 4.169263 2.537546 2.709513 1.522144 2.161554 13 H 4.670697 2.809848 2.539467 2.166911 3.071462 14 H 4.528021 2.801979 3.013917 2.168613 2.524951 15 H 4.797145 3.480114 3.730446 2.162827 2.495308 16 O 2.050395 2.409434 2.577035 3.018942 3.529462 17 O 2.307065 3.175024 3.544348 3.207856 3.506312 18 O 2.794360 1.424006 2.053799 2.349371 2.515776 19 O 3.721681 2.328400 2.369654 3.573630 3.916582 20 H 4.494979 2.814370 2.694255 3.808560 4.206792 11 12 13 14 15 11 H 0.000000 12 C 2.156434 0.000000 13 H 2.508581 1.091301 0.000000 14 H 3.067553 1.089526 1.766893 0.000000 15 H 2.496816 1.089218 1.760960 1.761221 0.000000 16 O 2.606032 4.304306 4.338110 4.954525 4.979198 17 O 2.477518 4.552707 4.718632 5.342880 4.970921 18 O 3.285465 2.953939 3.417992 2.663648 3.906199 19 O 4.410821 3.959739 4.120575 3.561612 5.002878 20 H 4.719127 3.812821 3.900242 3.230099 4.838937 16 17 18 19 20 16 O 0.000000 17 O 1.301311 0.000000 18 O 3.668610 4.435052 0.000000 19 O 4.236947 5.267320 1.425581 0.000000 20 H 4.925955 5.920311 1.865287 0.962695 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 0.731467 2.464105 0.652550 2 6 0 1.367345 1.822134 0.047872 3 1 0 1.225650 2.091855 -0.997755 4 1 0 2.406748 1.994848 0.322008 5 6 0 1.009916 0.373351 0.288123 6 1 0 1.202163 0.079721 1.319655 7 6 0 -0.422032 -0.018041 -0.108065 8 1 0 -0.527680 0.077621 -1.192334 9 6 0 -0.793617 -1.423634 0.339405 10 1 0 -0.832797 -1.434966 1.431260 11 1 0 0.012187 -2.098836 0.052991 12 6 0 -2.114633 -1.903649 -0.244911 13 1 0 -2.070971 -1.934050 -1.334914 14 1 0 -2.934983 -1.247952 0.045181 15 1 0 -2.349341 -2.907851 0.105641 16 8 0 1.914793 -0.418611 -0.537209 17 8 0 2.403831 -1.452896 0.082876 18 8 0 -1.362023 0.848890 0.518545 19 8 0 -1.544346 2.014637 -0.281501 20 1 0 -2.442369 1.878379 -0.600517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8114089 1.3355950 0.8251254 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 503.4039916227 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 = 503.3921302542 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000066 0.000017 0.000407 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.860682129 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000028385 -0.000015053 0.000017518 2 6 -0.000025435 0.000005789 0.000000308 3 1 0.000000248 -0.000000222 -0.000010888 4 1 0.000023388 -0.000002047 0.000009006 5 6 0.000066971 -0.000046186 0.000012328 6 1 0.000003610 -0.000003248 -0.000011065 7 6 -0.000066903 0.000000400 0.000006122 8 1 0.000008052 -0.000010756 -0.000016273 9 6 -0.000013856 0.000012749 0.000014462 10 1 -0.000012380 -0.000000196 0.000009766 11 1 0.000010940 0.000015873 -0.000013475 12 6 0.000027514 -0.000022605 0.000001738 13 1 0.000002298 0.000004535 -0.000020553 14 1 -0.000011054 -0.000015565 0.000012325 15 1 -0.000004501 0.000025025 0.000011050 16 8 -0.000106981 -0.000152508 -0.000117653 17 8 0.000120517 0.000206877 0.000111086 18 8 -0.000012721 -0.000026711 -0.000041049 19 8 0.000109599 0.000015098 0.000064091 20 1 -0.000090922 0.000008755 -0.000038844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206877 RMS 0.000052597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262119 RMS 0.000032850 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.13D-07 DEPred=-5.15D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.12D-02 DXMaxT set to 4.31D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00299 0.00341 0.00363 0.00513 Eigenvalues --- 0.00598 0.01267 0.03504 0.03818 0.04311 Eigenvalues --- 0.04830 0.05077 0.05196 0.05485 0.05545 Eigenvalues --- 0.05679 0.05816 0.07546 0.08104 0.08505 Eigenvalues --- 0.12266 0.15811 0.15960 0.16000 0.16005 Eigenvalues --- 0.16021 0.16072 0.16132 0.16798 0.17620 Eigenvalues --- 0.19659 0.21971 0.22416 0.25078 0.27674 Eigenvalues --- 0.28542 0.29387 0.30629 0.31962 0.33912 Eigenvalues --- 0.33978 0.34052 0.34158 0.34226 0.34279 Eigenvalues --- 0.34323 0.34367 0.34579 0.34958 0.35181 Eigenvalues --- 0.37878 0.42087 0.53034 0.71885 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.43246303D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04361 0.05417 -0.10217 0.00079 0.00359 Iteration 1 RMS(Cart)= 0.00139173 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05460 -0.00004 -0.00001 -0.00011 -0.00011 2.05449 R2 2.05812 -0.00001 -0.00002 -0.00003 -0.00004 2.05808 R3 2.05741 -0.00002 -0.00001 -0.00006 -0.00007 2.05734 R4 2.85621 0.00000 0.00000 0.00004 0.00004 2.85624 R5 2.05905 0.00001 -0.00003 0.00002 -0.00001 2.05904 R6 2.90344 -0.00005 0.00001 -0.00001 -0.00001 2.90343 R7 2.75614 -0.00004 -0.00002 -0.00027 -0.00030 2.75584 R8 2.06660 -0.00002 -0.00003 -0.00005 -0.00007 2.06652 R9 2.87462 -0.00002 -0.00003 -0.00008 -0.00011 2.87451 R10 2.69098 0.00001 0.00003 0.00004 0.00007 2.69105 R11 2.06475 -0.00001 -0.00002 -0.00003 -0.00005 2.06469 R12 2.05907 -0.00002 0.00000 -0.00008 -0.00009 2.05898 R13 2.87644 0.00002 -0.00003 0.00008 0.00005 2.87649 R14 2.06226 -0.00002 -0.00001 -0.00005 -0.00006 2.06220 R15 2.05891 -0.00002 -0.00001 -0.00006 -0.00007 2.05883 R16 2.05832 -0.00003 0.00000 -0.00006 -0.00007 2.05826 R17 2.45912 -0.00026 0.00011 -0.00023 -0.00012 2.45900 R18 2.69396 0.00004 0.00006 0.00002 0.00008 2.69404 R19 1.81923 -0.00010 -0.00001 -0.00016 -0.00017 1.81906 A1 1.88771 0.00000 0.00001 0.00003 0.00004 1.88775 A2 1.90144 -0.00001 0.00000 -0.00007 -0.00007 1.90137 A3 1.91693 0.00001 0.00001 0.00006 0.00007 1.91701 A4 1.90356 0.00000 0.00000 -0.00004 -0.00004 1.90352 A5 1.93824 0.00000 -0.00002 0.00000 -0.00002 1.93822 A6 1.91538 0.00000 -0.00001 0.00002 0.00001 1.91539 A7 1.94665 0.00000 0.00000 0.00002 0.00002 1.94667 A8 2.00820 0.00005 -0.00006 0.00001 -0.00005 2.00816 A9 1.85858 -0.00004 0.00000 -0.00044 -0.00044 1.85814 A10 1.91762 -0.00002 -0.00001 -0.00006 -0.00007 1.91755 A11 1.85452 0.00001 -0.00001 0.00010 0.00008 1.85460 A12 1.86919 0.00000 0.00009 0.00038 0.00047 1.86966 A13 1.90013 0.00002 -0.00004 0.00009 0.00005 1.90018 A14 1.96838 -0.00002 0.00004 0.00017 0.00021 1.96859 A15 1.92480 0.00001 -0.00003 -0.00012 -0.00014 1.92466 A16 1.92717 -0.00001 0.00001 -0.00011 -0.00010 1.92708 A17 1.89574 0.00000 -0.00003 0.00001 -0.00002 1.89572 A18 1.84611 0.00000 0.00005 -0.00005 0.00000 1.84611 A19 1.88841 -0.00001 0.00001 0.00004 0.00006 1.88846 A20 1.89085 0.00000 0.00001 -0.00002 -0.00001 1.89084 A21 1.97193 0.00001 -0.00002 0.00002 0.00000 1.97194 A22 1.85748 0.00000 0.00001 -0.00010 -0.00009 1.85738 A23 1.92753 0.00001 -0.00001 0.00007 0.00007 1.92760 A24 1.92356 0.00000 -0.00001 -0.00002 -0.00003 1.92353 A25 1.93637 0.00000 0.00000 -0.00002 -0.00002 1.93635 A26 1.94063 0.00001 -0.00002 0.00007 0.00005 1.94068 A27 1.93286 0.00000 -0.00001 0.00003 0.00002 1.93288 A28 1.88897 -0.00001 0.00001 -0.00005 -0.00003 1.88893 A29 1.88010 0.00000 0.00000 -0.00003 -0.00003 1.88007 A30 1.88274 0.00000 0.00001 -0.00001 0.00000 1.88274 A31 1.97696 -0.00005 0.00003 -0.00018 -0.00015 1.97682 A32 1.91273 0.00001 0.00002 0.00007 0.00008 1.91281 A33 1.76148 -0.00001 0.00000 -0.00008 -0.00007 1.76141 D1 -1.11044 0.00000 0.00004 0.00074 0.00078 -1.10966 D2 1.08885 0.00000 -0.00002 0.00068 0.00066 1.08951 D3 -3.12645 0.00001 0.00006 0.00087 0.00092 -3.12553 D4 3.08549 0.00000 0.00003 0.00066 0.00069 3.08618 D5 -0.99840 0.00000 -0.00003 0.00061 0.00058 -0.99783 D6 1.06949 0.00001 0.00004 0.00079 0.00083 1.07032 D7 0.97947 0.00000 0.00005 0.00070 0.00075 0.98022 D8 -3.10443 0.00000 -0.00001 0.00064 0.00063 -3.10379 D9 -1.03654 0.00001 0.00006 0.00083 0.00089 -1.03564 D10 1.14302 -0.00001 -0.00032 -0.00109 -0.00141 1.14161 D11 -2.99487 -0.00002 -0.00031 -0.00105 -0.00136 -2.99623 D12 -0.93530 -0.00002 -0.00024 -0.00108 -0.00133 -0.93662 D13 -2.92601 0.00001 -0.00037 -0.00110 -0.00148 -2.92749 D14 -0.78071 0.00000 -0.00036 -0.00106 -0.00142 -0.78214 D15 1.27886 -0.00001 -0.00030 -0.00110 -0.00140 1.27746 D16 -0.91893 0.00001 -0.00035 -0.00081 -0.00116 -0.92008 D17 1.22637 0.00000 -0.00034 -0.00077 -0.00110 1.22527 D18 -2.99724 0.00000 -0.00027 -0.00080 -0.00108 -2.99832 D19 2.37848 -0.00001 0.00087 0.00339 0.00426 2.38274 D20 0.30125 0.00001 0.00088 0.00353 0.00441 0.30566 D21 -1.74768 0.00003 0.00085 0.00337 0.00421 -1.74346 D22 1.16899 -0.00001 -0.00005 -0.00024 -0.00029 1.16871 D23 -0.83805 0.00000 -0.00007 -0.00013 -0.00020 -0.83825 D24 -2.97446 0.00000 -0.00006 -0.00010 -0.00016 -2.97463 D25 -2.98405 0.00000 -0.00006 -0.00009 -0.00015 -2.98420 D26 1.29209 0.00001 -0.00009 0.00002 -0.00006 1.29203 D27 -0.84432 0.00001 -0.00007 0.00005 -0.00002 -0.84435 D28 -0.93621 -0.00001 -0.00007 -0.00016 -0.00022 -0.93644 D29 -2.94325 0.00000 -0.00009 -0.00005 -0.00014 -2.94339 D30 1.20352 0.00000 -0.00008 -0.00002 -0.00010 1.20342 D31 1.50212 0.00003 0.00002 0.00192 0.00194 1.50406 D32 -0.57886 0.00001 0.00010 0.00188 0.00198 -0.57688 D33 -2.64772 0.00002 0.00008 0.00203 0.00210 -2.64561 D34 1.06386 0.00000 -0.00005 -0.00029 -0.00034 1.06351 D35 -1.03939 0.00000 -0.00006 -0.00026 -0.00032 -1.03971 D36 -3.13241 0.00000 -0.00005 -0.00032 -0.00037 -3.13279 D37 -3.10158 0.00000 -0.00005 -0.00017 -0.00022 -3.10180 D38 1.07836 0.00000 -0.00006 -0.00014 -0.00020 1.07816 D39 -1.01467 0.00000 -0.00005 -0.00020 -0.00025 -1.01492 D40 -1.05417 0.00000 -0.00004 -0.00027 -0.00031 -1.05448 D41 3.12578 0.00000 -0.00005 -0.00024 -0.00029 3.12549 D42 1.03275 0.00000 -0.00005 -0.00030 -0.00034 1.03241 D43 1.92429 0.00000 0.00053 -0.00007 0.00047 1.92475 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.006130 0.001800 NO RMS Displacement 0.001391 0.001200 NO Predicted change in Energy=-2.125384D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.728720 2.462647 -0.657893 2 6 0 -1.361987 1.823032 -0.048106 3 1 0 -1.215282 2.096158 0.995920 4 1 0 -2.402544 1.995387 -0.317917 5 6 0 -1.006444 0.373237 -0.285150 6 1 0 -1.202986 0.076420 -1.314952 7 6 0 0.426883 -0.017719 0.106447 8 1 0 0.537493 0.082754 1.189747 9 6 0 0.795449 -1.425573 -0.336187 10 1 0 0.829585 -1.442057 -1.428118 11 1 0 -0.009478 -2.098837 -0.043002 12 6 0 2.118775 -1.903849 0.244386 13 1 0 2.080103 -1.928856 1.334682 14 1 0 2.938325 -1.250327 -0.052648 15 1 0 2.351023 -2.909938 -0.102262 16 8 0 -1.908838 -0.414877 0.546285 17 8 0 -2.397231 -1.453511 -0.066869 18 8 0 1.364754 0.845643 -0.528298 19 8 0 1.553653 2.013709 0.266898 20 1 0 2.453332 1.877110 0.580789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087187 0.000000 3 H 1.762428 1.089087 0.000000 4 H 1.770764 1.088698 1.773673 0.000000 5 C 2.140491 1.511458 2.157130 2.140454 0.000000 6 H 2.520066 2.163523 3.069140 2.472944 1.089596 7 C 2.841100 2.571441 2.820699 3.498334 1.536431 8 H 3.268174 2.858124 2.676488 3.817727 2.154865 9 C 4.188656 3.910365 4.268505 4.682997 2.546594 10 H 4.274140 4.167521 4.751464 4.847188 2.823592 11 H 4.658598 4.148538 4.486793 4.750266 2.676514 12 C 5.290427 5.107925 5.261254 5.996879 3.902886 13 H 5.580783 5.276055 5.212971 6.182629 4.177351 14 H 5.253543 5.285664 5.436075 6.255391 4.272145 15 H 6.217573 6.015844 6.243840 6.834115 4.699497 16 O 3.335096 2.379198 2.643575 2.607675 1.458328 17 O 4.297619 3.436250 3.889302 3.458027 2.306283 18 O 2.648420 2.936152 3.247093 3.944453 2.429994 19 O 2.503200 2.938800 2.864485 3.999231 3.090309 20 H 3.464482 3.867182 3.698519 4.939757 3.870599 6 7 8 9 10 6 H 0.000000 7 C 2.164650 0.000000 8 H 3.050053 1.093558 0.000000 9 C 2.684717 1.521124 2.161033 0.000000 10 H 2.539670 2.132087 3.043613 1.092588 0.000000 11 H 2.788201 2.131619 2.564797 1.089564 1.747550 12 C 4.169784 2.537521 2.709382 1.522171 2.161604 13 H 4.671228 2.809652 2.539139 2.166895 3.071454 14 H 4.528148 2.802138 3.014075 2.168645 2.524968 15 H 4.797909 3.480058 3.730199 2.162839 2.495464 16 O 2.050318 2.409727 2.578025 3.018846 3.528785 17 O 2.307514 3.172878 3.542850 3.204141 3.502209 18 O 2.793531 1.424042 2.053787 2.349348 2.515880 19 O 3.722150 2.328531 2.369140 3.573128 3.916590 20 H 4.494995 2.814582 2.694622 3.807510 4.205845 11 12 13 14 15 11 H 0.000000 12 C 2.156402 0.000000 13 H 2.508636 1.091268 0.000000 14 H 3.067508 1.089488 1.766813 0.000000 15 H 2.496670 1.089183 1.760888 1.761163 0.000000 16 O 2.605868 4.304630 4.338819 4.954966 4.979192 17 O 2.473536 4.549064 4.715593 5.339442 4.966724 18 O 3.285420 2.953861 3.417640 2.663731 3.906229 19 O 4.410494 3.958173 4.118390 3.559966 5.001438 20 H 4.718337 3.810610 3.897825 3.227588 4.836617 16 17 18 19 20 16 O 0.000000 17 O 1.301247 0.000000 18 O 3.668793 4.433007 0.000000 19 O 4.238506 5.267115 1.425622 0.000000 20 H 4.927771 5.919498 1.865208 0.962605 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 0.731591 2.465354 0.651203 2 6 0 1.367248 1.823120 0.046678 3 1 0 1.224995 2.092044 -0.999053 4 1 0 2.406708 1.996320 0.320154 5 6 0 1.010342 0.374383 0.288106 6 1 0 1.202484 0.081700 1.319919 7 6 0 -0.421430 -0.017815 -0.107914 8 1 0 -0.527467 0.078288 -1.192068 9 6 0 -0.792211 -1.423774 0.338875 10 1 0 -0.830932 -1.435820 1.430710 11 1 0 0.013767 -2.098414 0.051803 12 6 0 -2.113211 -1.904085 -0.245304 13 1 0 -2.069971 -1.933524 -1.335317 14 1 0 -2.933833 -1.249167 0.045635 15 1 0 -2.347169 -2.908704 0.104444 16 8 0 1.916015 -0.417313 -0.536331 17 8 0 2.401564 -1.453567 0.083075 18 8 0 -1.361735 0.848339 0.519382 19 8 0 -1.546997 2.013215 -0.281331 20 1 0 -2.445385 1.875559 -0.598439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8115261 1.3359365 0.8252542 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 503.4220809075 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 = 503.4102189209 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000028 -0.000203 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.860682283 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000021725 0.000005796 0.000002617 2 6 0.000004845 -0.000011814 -0.000001202 3 1 0.000003690 0.000004415 0.000008561 4 1 0.000003974 0.000000345 0.000002047 5 6 0.000074164 0.000018765 -0.000003408 6 1 0.000004145 -0.000004593 -0.000019924 7 6 -0.000039193 0.000001134 0.000008302 8 1 0.000006702 -0.000000020 0.000000013 9 6 -0.000004458 -0.000018325 0.000017935 10 1 -0.000004957 -0.000000452 -0.000007600 11 1 0.000005669 -0.000006679 -0.000008504 12 6 -0.000002365 -0.000004357 -0.000005887 13 1 -0.000000467 0.000003061 0.000003112 14 1 0.000007595 0.000002329 0.000001619 15 1 -0.000001937 0.000005727 -0.000000741 16 8 -0.000091260 -0.000155456 -0.000068822 17 8 0.000056925 0.000141164 0.000091181 18 8 -0.000017710 0.000002326 -0.000023961 19 8 -0.000015393 0.000018602 0.000011099 20 1 -0.000011696 -0.000001969 -0.000006437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155456 RMS 0.000036592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176369 RMS 0.000027261 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.54D-07 DEPred=-2.13D-07 R= 7.27D-01 Trust test= 7.27D-01 RLast= 9.49D-03 DXMaxT set to 4.31D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00291 0.00340 0.00367 0.00513 Eigenvalues --- 0.00602 0.01489 0.03506 0.03856 0.04351 Eigenvalues --- 0.04824 0.05140 0.05295 0.05481 0.05544 Eigenvalues --- 0.05700 0.05833 0.07703 0.08121 0.08508 Eigenvalues --- 0.12260 0.15654 0.15979 0.16000 0.16004 Eigenvalues --- 0.16038 0.16094 0.16297 0.16849 0.17758 Eigenvalues --- 0.20938 0.21813 0.22477 0.25236 0.28333 Eigenvalues --- 0.29148 0.30521 0.31013 0.31993 0.33907 Eigenvalues --- 0.33981 0.34061 0.34136 0.34233 0.34265 Eigenvalues --- 0.34318 0.34384 0.34891 0.36010 0.37500 Eigenvalues --- 0.38931 0.43304 0.51904 0.66845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.11119918D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73789 0.39970 -0.15887 -0.00073 0.02202 Iteration 1 RMS(Cart)= 0.00051400 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05449 0.00001 0.00001 -0.00002 -0.00001 2.05448 R2 2.05808 0.00001 0.00000 0.00000 0.00000 2.05808 R3 2.05734 0.00000 0.00000 -0.00003 -0.00003 2.05731 R4 2.85624 -0.00001 -0.00001 0.00000 -0.00001 2.85623 R5 2.05904 0.00002 -0.00002 0.00005 0.00003 2.05907 R6 2.90343 -0.00008 0.00001 -0.00020 -0.00020 2.90324 R7 2.75584 0.00004 0.00005 -0.00005 0.00000 2.75584 R8 2.06652 0.00000 -0.00001 -0.00001 -0.00002 2.06650 R9 2.87451 0.00002 0.00003 -0.00004 -0.00001 2.87450 R10 2.69105 -0.00001 -0.00003 0.00004 0.00001 2.69106 R11 2.06469 0.00001 0.00000 0.00000 -0.00001 2.06469 R12 2.05898 0.00000 0.00000 -0.00003 -0.00003 2.05895 R13 2.87649 0.00000 -0.00001 0.00002 0.00001 2.87649 R14 2.06220 0.00000 0.00000 -0.00001 -0.00002 2.06218 R15 2.05883 0.00001 -0.00001 -0.00001 -0.00001 2.05882 R16 2.05826 -0.00001 0.00000 -0.00004 -0.00004 2.05822 R17 2.45900 -0.00018 0.00006 -0.00029 -0.00024 2.45876 R18 2.69404 0.00001 0.00000 0.00006 0.00006 2.69410 R19 1.81906 -0.00001 0.00000 -0.00007 -0.00007 1.81899 A1 1.88775 0.00000 0.00000 -0.00004 -0.00004 1.88771 A2 1.90137 0.00001 0.00001 0.00003 0.00004 1.90140 A3 1.91701 -0.00001 -0.00001 0.00000 -0.00001 1.91700 A4 1.90352 0.00000 0.00000 -0.00001 0.00000 1.90352 A5 1.93822 0.00000 -0.00001 -0.00001 -0.00002 1.93820 A6 1.91539 0.00000 0.00001 0.00002 0.00003 1.91543 A7 1.94667 0.00002 -0.00001 0.00007 0.00005 1.94673 A8 2.00816 -0.00007 -0.00004 -0.00021 -0.00025 2.00791 A9 1.85814 0.00001 0.00008 -0.00017 -0.00009 1.85804 A10 1.91755 0.00001 0.00002 -0.00004 -0.00002 1.91753 A11 1.85460 -0.00001 -0.00003 0.00014 0.00011 1.85471 A12 1.86966 0.00004 -0.00002 0.00025 0.00024 1.86990 A13 1.90018 0.00000 -0.00003 0.00007 0.00004 1.90023 A14 1.96859 0.00005 0.00004 0.00016 0.00020 1.96878 A15 1.92466 -0.00008 -0.00002 -0.00035 -0.00037 1.92429 A16 1.92708 -0.00002 0.00004 -0.00001 0.00003 1.92710 A17 1.89572 0.00001 -0.00006 0.00005 0.00000 1.89572 A18 1.84611 0.00003 0.00003 0.00007 0.00010 1.84621 A19 1.88846 0.00000 -0.00001 -0.00001 -0.00002 1.88845 A20 1.89084 0.00001 0.00001 0.00007 0.00008 1.89092 A21 1.97194 -0.00002 0.00002 -0.00006 -0.00004 1.97190 A22 1.85738 -0.00001 0.00001 -0.00007 -0.00006 1.85733 A23 1.92760 0.00001 -0.00001 0.00004 0.00002 1.92762 A24 1.92353 0.00000 -0.00002 0.00003 0.00001 1.92354 A25 1.93635 0.00000 0.00000 -0.00003 -0.00002 1.93633 A26 1.94068 0.00001 -0.00002 0.00006 0.00004 1.94072 A27 1.93288 0.00000 0.00001 -0.00001 0.00000 1.93288 A28 1.88893 0.00000 0.00000 -0.00003 -0.00003 1.88890 A29 1.88007 0.00000 0.00000 0.00001 0.00001 1.88008 A30 1.88274 0.00000 0.00000 0.00000 0.00000 1.88274 A31 1.97682 0.00003 0.00010 -0.00007 0.00003 1.97684 A32 1.91281 -0.00004 -0.00008 0.00003 -0.00005 1.91276 A33 1.76141 -0.00001 -0.00007 0.00005 -0.00001 1.76139 D1 -1.10966 0.00000 -0.00012 -0.00001 -0.00013 -1.10980 D2 1.08951 -0.00002 -0.00014 -0.00018 -0.00032 1.08919 D3 -3.12553 -0.00001 -0.00013 -0.00011 -0.00024 -3.12577 D4 3.08618 0.00001 -0.00010 0.00004 -0.00006 3.08612 D5 -0.99783 -0.00001 -0.00012 -0.00013 -0.00025 -0.99808 D6 1.07032 0.00000 -0.00011 -0.00006 -0.00017 1.07015 D7 0.98022 0.00001 -0.00011 0.00004 -0.00007 0.98015 D8 -3.10379 -0.00001 -0.00013 -0.00014 -0.00026 -3.10405 D9 -1.03564 0.00000 -0.00011 -0.00007 -0.00018 -1.03582 D10 1.14161 -0.00001 0.00026 -0.00048 -0.00022 1.14139 D11 -2.99623 0.00000 0.00032 -0.00034 -0.00002 -2.99625 D12 -0.93662 0.00002 0.00036 -0.00038 -0.00002 -0.93664 D13 -2.92749 -0.00002 0.00023 -0.00059 -0.00037 -2.92786 D14 -0.78214 -0.00001 0.00028 -0.00045 -0.00017 -0.78230 D15 1.27746 0.00001 0.00033 -0.00049 -0.00016 1.27730 D16 -0.92008 0.00000 0.00019 -0.00031 -0.00011 -0.92020 D17 1.22527 0.00001 0.00025 -0.00016 0.00008 1.22535 D18 -2.99832 0.00003 0.00029 -0.00021 0.00009 -2.99823 D19 2.38274 0.00002 -0.00056 0.00156 0.00100 2.38374 D20 0.30566 0.00000 -0.00057 0.00150 0.00093 0.30659 D21 -1.74346 -0.00003 -0.00057 0.00135 0.00079 -1.74268 D22 1.16871 -0.00002 0.00002 -0.00030 -0.00027 1.16843 D23 -0.83825 -0.00003 0.00001 -0.00025 -0.00024 -0.83849 D24 -2.97463 -0.00003 0.00002 -0.00030 -0.00028 -2.97491 D25 -2.98420 0.00000 0.00004 -0.00010 -0.00006 -2.98426 D26 1.29203 0.00000 0.00003 -0.00005 -0.00003 1.29200 D27 -0.84435 0.00000 0.00003 -0.00010 -0.00007 -0.84442 D28 -0.93644 0.00002 0.00001 0.00000 0.00001 -0.93643 D29 -2.94339 0.00002 0.00000 0.00004 0.00004 -2.94335 D30 1.20342 0.00002 0.00000 0.00000 0.00000 1.20341 D31 1.50406 -0.00004 -0.00049 -0.00005 -0.00054 1.50353 D32 -0.57688 -0.00001 -0.00040 0.00004 -0.00036 -0.57725 D33 -2.64561 -0.00001 -0.00044 -0.00001 -0.00045 -2.64606 D34 1.06351 0.00000 0.00002 -0.00002 0.00000 1.06351 D35 -1.03971 0.00001 0.00003 -0.00001 0.00002 -1.03969 D36 -3.13279 0.00000 0.00003 -0.00004 -0.00001 -3.13279 D37 -3.10180 0.00000 0.00002 -0.00005 -0.00003 -3.10183 D38 1.07816 0.00000 0.00003 -0.00004 -0.00001 1.07815 D39 -1.01492 0.00000 0.00003 -0.00007 -0.00004 -1.01496 D40 -1.05448 0.00000 0.00001 -0.00010 -0.00008 -1.05456 D41 3.12549 0.00000 0.00002 -0.00008 -0.00006 3.12542 D42 1.03241 0.00000 0.00002 -0.00011 -0.00009 1.03232 D43 1.92475 0.00000 -0.00086 0.00137 0.00051 1.92526 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001964 0.001800 NO RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-1.077537D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.727702 2.462536 -0.657313 2 6 0 -1.361453 1.823035 -0.047917 3 1 0 -1.214936 2.095831 0.996221 4 1 0 -2.401841 1.995909 -0.317985 5 6 0 -1.006428 0.373159 -0.285206 6 1 0 -1.202832 0.076595 -1.315123 7 6 0 0.426709 -0.018002 0.106475 8 1 0 0.537327 0.082546 1.189754 9 6 0 0.795397 -1.425833 -0.336118 10 1 0 0.829441 -1.442351 -1.428048 11 1 0 -0.009392 -2.099226 -0.042904 12 6 0 2.118839 -1.903877 0.244392 13 1 0 2.080230 -1.928803 1.334683 14 1 0 2.938293 -1.250274 -0.052708 15 1 0 2.351200 -2.909942 -0.102192 16 8 0 -1.909282 -0.414664 0.546001 17 8 0 -2.397102 -1.453563 -0.066892 18 8 0 1.364367 0.845553 -0.528337 19 8 0 1.552614 2.013922 0.266626 20 1 0 2.452415 1.878003 0.580343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087182 0.000000 3 H 1.762398 1.089087 0.000000 4 H 1.770770 1.088682 1.773659 0.000000 5 C 2.140479 1.511453 2.157112 2.140460 0.000000 6 H 2.520154 2.163568 3.069165 2.472989 1.089612 7 C 2.840617 2.571144 2.820450 3.498100 1.536328 8 H 3.267463 2.857709 2.676042 3.817453 2.154796 9 C 4.188366 3.910269 4.268335 4.683052 2.546671 10 H 4.273976 4.167436 4.751346 4.847170 2.823575 11 H 4.658663 4.148763 4.486828 4.750749 2.676841 12 C 5.289747 5.107617 5.260890 5.996761 3.902904 13 H 5.579999 5.275704 5.212519 6.182527 4.177383 14 H 5.252621 5.285174 5.435621 6.255006 4.272050 15 H 6.217018 6.015631 6.243524 6.834130 4.699565 16 O 3.335022 2.379108 2.643368 2.607671 1.458326 17 O 4.297828 3.436426 3.889205 3.458602 2.306198 18 O 2.647268 2.935366 3.246580 3.943589 2.429597 19 O 2.500952 2.937203 2.863276 3.997475 3.089550 20 H 3.462169 3.865660 3.697279 4.938086 3.870055 6 7 8 9 10 6 H 0.000000 7 C 2.164554 0.000000 8 H 3.050017 1.093545 0.000000 9 C 2.684894 1.521120 2.161040 0.000000 10 H 2.539701 2.132070 3.043605 1.092585 0.000000 11 H 2.788734 2.131664 2.564854 1.089549 1.747498 12 C 4.169874 2.537488 2.709384 1.522175 2.161622 13 H 4.671359 2.809588 2.539109 2.166876 3.071448 14 H 4.528045 2.802122 3.014093 2.168674 2.525017 15 H 4.798098 3.480017 3.730180 2.162828 2.495490 16 O 2.050412 2.409850 2.578280 3.019252 3.528967 17 O 2.307758 3.172508 3.542551 3.203951 3.501921 18 O 2.792999 1.424049 2.053780 2.349440 2.515975 19 O 3.721243 2.328524 2.369216 3.573316 3.916724 20 H 4.494296 2.814760 2.694924 3.808011 4.206238 11 12 13 14 15 11 H 0.000000 12 C 2.156401 0.000000 13 H 2.508647 1.091259 0.000000 14 H 3.067517 1.089481 1.766784 0.000000 15 H 2.496632 1.089164 1.760871 1.761143 0.000000 16 O 2.606557 4.305169 4.339452 4.955368 4.979786 17 O 2.473584 4.549001 4.715588 5.339286 4.966756 18 O 3.285511 2.953929 3.417653 2.663823 3.906299 19 O 4.410630 3.958566 4.118762 3.560485 5.001819 20 H 4.718823 3.811398 3.898631 3.228459 4.837408 16 17 18 19 20 16 O 0.000000 17 O 1.301122 0.000000 18 O 3.668668 4.432552 0.000000 19 O 4.238018 5.266397 1.425654 0.000000 20 H 4.927667 5.919127 1.865201 0.962566 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 0.731145 2.465038 0.650613 2 6 0 1.367112 1.822735 0.046496 3 1 0 1.225158 2.091376 -0.999348 4 1 0 2.406444 1.996145 0.320257 5 6 0 1.010287 0.374022 0.288151 6 1 0 1.202175 0.081528 1.320081 7 6 0 -0.421398 -0.017956 -0.107997 8 1 0 -0.527383 0.078261 -1.192133 9 6 0 -0.792729 -1.423785 0.338731 10 1 0 -0.831395 -1.435861 1.430565 11 1 0 0.012919 -2.098791 0.051649 12 6 0 -2.113971 -1.903469 -0.245428 13 1 0 -2.070770 -1.932833 -1.335436 14 1 0 -2.934312 -1.248230 0.045557 15 1 0 -2.348349 -2.907997 0.104242 16 8 0 1.916209 -0.417645 -0.536036 17 8 0 2.400863 -1.454313 0.083115 18 8 0 -1.361253 0.848664 0.519344 19 8 0 -1.545495 2.013904 -0.281132 20 1 0 -2.444038 1.877197 -0.598096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8113577 1.3362703 0.8253262 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 503.4413851080 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 = 503.4295234732 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000021 0.000163 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.860682355 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003258 0.000007284 -0.000002103 2 6 -0.000006728 -0.000002971 -0.000011042 3 1 0.000002327 0.000002537 0.000008405 4 1 -0.000007104 0.000000718 -0.000000369 5 6 0.000040444 0.000033970 -0.000001878 6 1 -0.000004727 -0.000006460 -0.000008089 7 6 -0.000030719 0.000011089 0.000010796 8 1 0.000009176 -0.000003762 0.000010432 9 6 0.000013724 0.000000068 0.000004915 10 1 -0.000001230 -0.000001129 -0.000010362 11 1 -0.000007275 -0.000003564 0.000001747 12 6 -0.000007005 0.000000636 -0.000004468 13 1 -0.000000539 0.000001269 0.000008869 14 1 0.000007440 0.000006215 -0.000002059 15 1 0.000000426 -0.000005810 -0.000003983 16 8 -0.000041094 -0.000075807 -0.000022088 17 8 0.000012114 0.000043955 0.000036055 18 8 0.000022008 -0.000003715 -0.000017363 19 8 -0.000022170 0.000005780 -0.000002176 20 1 0.000024191 -0.000010304 0.000004763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075807 RMS 0.000017666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055957 RMS 0.000010829 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -7.20D-08 DEPred=-1.08D-07 R= 6.68D-01 Trust test= 6.68D-01 RLast= 2.18D-03 DXMaxT set to 4.31D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00307 0.00340 0.00375 0.00520 Eigenvalues --- 0.00611 0.01531 0.03510 0.03877 0.04305 Eigenvalues --- 0.04821 0.05174 0.05357 0.05481 0.05546 Eigenvalues --- 0.05708 0.05828 0.07924 0.08138 0.08508 Eigenvalues --- 0.12263 0.15396 0.15991 0.15997 0.16006 Eigenvalues --- 0.16064 0.16087 0.16569 0.17366 0.17861 Eigenvalues --- 0.21299 0.22175 0.23596 0.26483 0.28310 Eigenvalues --- 0.29528 0.30485 0.31853 0.32546 0.33900 Eigenvalues --- 0.33983 0.34080 0.34090 0.34226 0.34267 Eigenvalues --- 0.34306 0.34594 0.35305 0.35915 0.37563 Eigenvalues --- 0.38319 0.44575 0.53306 0.59161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.93673725D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83648 0.16746 -0.06836 0.00146 0.06296 Iteration 1 RMS(Cart)= 0.00022604 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05448 0.00000 0.00000 0.00001 0.00002 2.05449 R2 2.05808 0.00001 0.00001 0.00001 0.00002 2.05810 R3 2.05731 0.00001 0.00001 0.00001 0.00001 2.05732 R4 2.85623 0.00001 -0.00001 0.00001 0.00001 2.85624 R5 2.05907 0.00001 0.00002 0.00001 0.00003 2.05909 R6 2.90324 0.00001 0.00001 -0.00005 -0.00004 2.90320 R7 2.75584 0.00004 0.00003 0.00012 0.00015 2.75599 R8 2.06650 0.00001 0.00002 0.00000 0.00002 2.06652 R9 2.87450 0.00000 0.00002 0.00000 0.00002 2.87452 R10 2.69106 0.00002 -0.00002 0.00004 0.00002 2.69108 R11 2.06469 0.00001 0.00001 0.00001 0.00002 2.06471 R12 2.05895 0.00001 0.00001 0.00001 0.00002 2.05897 R13 2.87649 0.00000 0.00001 -0.00002 -0.00001 2.87648 R14 2.06218 0.00001 0.00001 0.00001 0.00002 2.06220 R15 2.05882 0.00001 0.00001 0.00001 0.00002 2.05885 R16 2.05822 0.00001 0.00000 0.00000 0.00001 2.05823 R17 2.45876 -0.00006 -0.00005 -0.00007 -0.00013 2.45864 R18 2.69410 0.00000 -0.00004 0.00006 0.00002 2.69412 R19 1.81899 0.00003 0.00001 0.00002 0.00003 1.81902 A1 1.88771 0.00000 0.00000 -0.00001 -0.00002 1.88769 A2 1.90140 0.00000 -0.00001 0.00001 0.00000 1.90141 A3 1.91700 0.00001 -0.00001 0.00006 0.00005 1.91705 A4 1.90352 0.00000 0.00000 0.00000 0.00000 1.90352 A5 1.93820 0.00000 0.00002 -0.00003 -0.00001 1.93818 A6 1.91543 0.00000 0.00000 -0.00002 -0.00002 1.91541 A7 1.94673 -0.00001 -0.00001 0.00000 0.00000 1.94672 A8 2.00791 0.00003 0.00011 0.00001 0.00012 2.00803 A9 1.85804 -0.00001 0.00003 0.00000 0.00003 1.85808 A10 1.91753 -0.00001 0.00001 -0.00002 -0.00001 1.91752 A11 1.85471 0.00000 -0.00002 -0.00006 -0.00008 1.85463 A12 1.86990 -0.00001 -0.00013 0.00006 -0.00007 1.86982 A13 1.90023 0.00001 0.00003 0.00008 0.00011 1.90033 A14 1.96878 -0.00001 -0.00008 0.00003 -0.00006 1.96873 A15 1.92429 0.00002 0.00010 -0.00004 0.00006 1.92435 A16 1.92710 0.00000 -0.00002 -0.00002 -0.00003 1.92707 A17 1.89572 0.00000 0.00003 -0.00002 0.00001 1.89572 A18 1.84621 -0.00002 -0.00005 -0.00004 -0.00009 1.84612 A19 1.88845 0.00000 -0.00001 0.00000 -0.00002 1.88843 A20 1.89092 0.00000 -0.00002 0.00003 0.00002 1.89093 A21 1.97190 0.00000 0.00002 -0.00004 -0.00002 1.97188 A22 1.85733 0.00000 0.00000 -0.00001 0.00000 1.85732 A23 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A24 1.92354 0.00000 0.00001 0.00001 0.00002 1.92356 A25 1.93633 0.00000 0.00000 -0.00001 -0.00001 1.93631 A26 1.94072 0.00000 0.00000 0.00000 0.00000 1.94072 A27 1.93288 0.00000 0.00001 -0.00001 -0.00001 1.93287 A28 1.88890 0.00000 -0.00001 -0.00001 -0.00001 1.88889 A29 1.88008 0.00000 0.00000 0.00002 0.00002 1.88010 A30 1.88274 0.00000 0.00000 0.00001 0.00001 1.88275 A31 1.97684 0.00003 -0.00002 0.00014 0.00012 1.97696 A32 1.91276 -0.00001 0.00001 -0.00007 -0.00006 1.91270 A33 1.76139 -0.00001 0.00001 -0.00009 -0.00008 1.76132 D1 -1.10980 0.00000 -0.00004 -0.00002 -0.00006 -1.10985 D2 1.08919 0.00000 0.00005 -0.00002 0.00003 1.08922 D3 -3.12577 0.00000 -0.00003 0.00005 0.00003 -3.12574 D4 3.08612 0.00000 -0.00004 -0.00002 -0.00006 3.08606 D5 -0.99808 0.00000 0.00005 -0.00003 0.00002 -0.99806 D6 1.07015 0.00000 -0.00003 0.00005 0.00002 1.07017 D7 0.98015 0.00000 -0.00005 0.00002 -0.00003 0.98011 D8 -3.10405 0.00000 0.00004 0.00001 0.00005 -3.10401 D9 -1.03582 0.00000 -0.00004 0.00009 0.00005 -1.03578 D10 1.14139 0.00000 0.00025 -0.00035 -0.00010 1.14128 D11 -2.99625 0.00000 0.00019 -0.00030 -0.00011 -2.99635 D12 -0.93664 -0.00001 0.00014 -0.00036 -0.00022 -0.93686 D13 -2.92786 0.00001 0.00033 -0.00035 -0.00002 -2.92788 D14 -0.78230 0.00001 0.00027 -0.00030 -0.00003 -0.78233 D15 1.27730 -0.00001 0.00022 -0.00036 -0.00014 1.27716 D16 -0.92020 0.00000 0.00024 -0.00040 -0.00017 -0.92036 D17 1.22535 0.00000 0.00018 -0.00035 -0.00017 1.22518 D18 -2.99823 -0.00001 0.00013 -0.00041 -0.00028 -2.99851 D19 2.38374 -0.00001 -0.00095 -0.00001 -0.00097 2.38277 D20 0.30659 0.00000 -0.00095 0.00001 -0.00094 0.30565 D21 -1.74268 0.00001 -0.00088 0.00004 -0.00085 -1.74353 D22 1.16843 0.00000 0.00012 -0.00010 0.00003 1.16846 D23 -0.83849 0.00000 0.00013 -0.00010 0.00003 -0.83846 D24 -2.97491 0.00000 0.00012 -0.00012 0.00000 -2.97490 D25 -2.98426 0.00000 0.00008 0.00002 0.00010 -2.98416 D26 1.29200 0.00000 0.00010 0.00001 0.00011 1.29211 D27 -0.84442 0.00000 0.00009 -0.00001 0.00008 -0.84434 D28 -0.93643 -0.00001 0.00008 -0.00004 0.00004 -0.93639 D29 -2.94335 -0.00001 0.00009 -0.00005 0.00004 -2.94331 D30 1.20341 -0.00001 0.00008 -0.00006 0.00002 1.20343 D31 1.50353 0.00002 0.00005 0.00012 0.00017 1.50370 D32 -0.57725 0.00000 -0.00006 0.00005 0.00000 -0.57725 D33 -2.64606 0.00001 -0.00002 0.00011 0.00008 -2.64598 D34 1.06351 0.00000 0.00005 0.00007 0.00012 1.06363 D35 -1.03969 0.00000 0.00006 0.00008 0.00014 -1.03955 D36 -3.13279 0.00000 0.00005 0.00008 0.00013 -3.13266 D37 -3.10183 0.00000 0.00005 0.00004 0.00008 -3.10175 D38 1.07815 0.00000 0.00005 0.00005 0.00010 1.07825 D39 -1.01496 0.00000 0.00005 0.00005 0.00010 -1.01486 D40 -1.05456 0.00000 0.00006 0.00004 0.00010 -1.05447 D41 3.12542 0.00000 0.00006 0.00005 0.00011 3.12554 D42 1.03232 0.00000 0.00006 0.00005 0.00011 1.03243 D43 1.92526 0.00000 -0.00020 -0.00001 -0.00021 1.92505 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001110 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-2.300701D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5115 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0896 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5363 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4583 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0935 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5211 -DE/DX = 0.0 ! ! R10 R(7,18) 1.424 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0895 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5222 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0913 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0895 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0892 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3011 -DE/DX = -0.0001 ! ! R18 R(18,19) 1.4257 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9626 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.1577 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.9424 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.8361 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0637 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0505 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.7458 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.5393 -DE/DX = 0.0 ! ! A8 A(2,5,7) 115.0446 -DE/DX = 0.0 ! ! A9 A(2,5,16) 106.458 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.8663 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.2673 -DE/DX = 0.0 ! ! A12 A(7,5,16) 107.1373 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.8749 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.803 -DE/DX = 0.0 ! ! A15 A(5,7,18) 110.2534 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.4148 -DE/DX = 0.0 ! ! A17 A(8,7,18) 108.6165 -DE/DX = 0.0 ! ! A18 A(9,7,18) 105.78 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.2 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.3416 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.9814 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.417 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.4446 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2108 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.9433 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.1951 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.7458 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.2263 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.7207 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8731 -DE/DX = 0.0 ! ! A31 A(5,16,17) 113.2647 -DE/DX = 0.0 ! ! A32 A(7,18,19) 109.5932 -DE/DX = 0.0 ! ! A33 A(18,19,20) 100.9205 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -63.5866 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 62.406 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -179.0932 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 176.8216 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -57.1859 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 61.3149 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 56.1583 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -177.8492 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -59.3484 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 65.3967 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -171.6723 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) -53.6657 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -167.7538 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -44.8228 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) 73.1839 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -52.7234 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 70.2076 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) -171.7858 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 136.5783 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 17.5663 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -99.8481 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 66.9464 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -48.0419 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -170.4496 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -170.9855 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 74.0262 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -48.3815 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) -53.6535 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) -168.6418 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) 68.9505 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) 86.1458 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) -33.0739 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) -151.608 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 60.9348 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -59.5697 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -179.4959 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -177.722 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 61.7735 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -58.1527 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -60.4219 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 179.0736 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 59.1474 -DE/DX = 0.0 ! ! D43 D(7,18,19,20) 110.3092 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.727702 2.462536 -0.657313 2 6 0 -1.361453 1.823035 -0.047917 3 1 0 -1.214936 2.095831 0.996221 4 1 0 -2.401841 1.995909 -0.317985 5 6 0 -1.006428 0.373159 -0.285206 6 1 0 -1.202832 0.076595 -1.315123 7 6 0 0.426709 -0.018002 0.106475 8 1 0 0.537327 0.082546 1.189754 9 6 0 0.795397 -1.425833 -0.336118 10 1 0 0.829441 -1.442351 -1.428048 11 1 0 -0.009392 -2.099226 -0.042904 12 6 0 2.118839 -1.903877 0.244392 13 1 0 2.080230 -1.928803 1.334683 14 1 0 2.938293 -1.250274 -0.052708 15 1 0 2.351200 -2.909942 -0.102192 16 8 0 -1.909282 -0.414664 0.546001 17 8 0 -2.397102 -1.453563 -0.066892 18 8 0 1.364367 0.845553 -0.528337 19 8 0 1.552614 2.013922 0.266626 20 1 0 2.452415 1.878003 0.580343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087182 0.000000 3 H 1.762398 1.089087 0.000000 4 H 1.770770 1.088682 1.773659 0.000000 5 C 2.140479 1.511453 2.157112 2.140460 0.000000 6 H 2.520154 2.163568 3.069165 2.472989 1.089612 7 C 2.840617 2.571144 2.820450 3.498100 1.536328 8 H 3.267463 2.857709 2.676042 3.817453 2.154796 9 C 4.188366 3.910269 4.268335 4.683052 2.546671 10 H 4.273976 4.167436 4.751346 4.847170 2.823575 11 H 4.658663 4.148763 4.486828 4.750749 2.676841 12 C 5.289747 5.107617 5.260890 5.996761 3.902904 13 H 5.579999 5.275704 5.212519 6.182527 4.177383 14 H 5.252621 5.285174 5.435621 6.255006 4.272050 15 H 6.217018 6.015631 6.243524 6.834130 4.699565 16 O 3.335022 2.379108 2.643368 2.607671 1.458326 17 O 4.297828 3.436426 3.889205 3.458602 2.306198 18 O 2.647268 2.935366 3.246580 3.943589 2.429597 19 O 2.500952 2.937203 2.863276 3.997475 3.089550 20 H 3.462169 3.865660 3.697279 4.938086 3.870055 6 7 8 9 10 6 H 0.000000 7 C 2.164554 0.000000 8 H 3.050017 1.093545 0.000000 9 C 2.684894 1.521120 2.161040 0.000000 10 H 2.539701 2.132070 3.043605 1.092585 0.000000 11 H 2.788734 2.131664 2.564854 1.089549 1.747498 12 C 4.169874 2.537488 2.709384 1.522175 2.161622 13 H 4.671359 2.809588 2.539109 2.166876 3.071448 14 H 4.528045 2.802122 3.014093 2.168674 2.525017 15 H 4.798098 3.480017 3.730180 2.162828 2.495490 16 O 2.050412 2.409850 2.578280 3.019252 3.528967 17 O 2.307758 3.172508 3.542551 3.203951 3.501921 18 O 2.792999 1.424049 2.053780 2.349440 2.515975 19 O 3.721243 2.328524 2.369216 3.573316 3.916724 20 H 4.494296 2.814760 2.694924 3.808011 4.206238 11 12 13 14 15 11 H 0.000000 12 C 2.156401 0.000000 13 H 2.508647 1.091259 0.000000 14 H 3.067517 1.089481 1.766784 0.000000 15 H 2.496632 1.089164 1.760871 1.761143 0.000000 16 O 2.606557 4.305169 4.339452 4.955368 4.979786 17 O 2.473584 4.549001 4.715588 5.339286 4.966756 18 O 3.285511 2.953929 3.417653 2.663823 3.906299 19 O 4.410630 3.958566 4.118762 3.560485 5.001819 20 H 4.718823 3.811398 3.898631 3.228459 4.837408 16 17 18 19 20 16 O 0.000000 17 O 1.301122 0.000000 18 O 3.668668 4.432552 0.000000 19 O 4.238018 5.266397 1.425654 0.000000 20 H 4.927667 5.919127 1.865201 0.962566 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 0.731145 2.465038 0.650613 2 6 0 1.367112 1.822735 0.046496 3 1 0 1.225158 2.091376 -0.999348 4 1 0 2.406444 1.996145 0.320257 5 6 0 1.010287 0.374022 0.288151 6 1 0 1.202175 0.081528 1.320081 7 6 0 -0.421398 -0.017956 -0.107997 8 1 0 -0.527383 0.078261 -1.192133 9 6 0 -0.792729 -1.423785 0.338731 10 1 0 -0.831395 -1.435861 1.430565 11 1 0 0.012919 -2.098791 0.051649 12 6 0 -2.113971 -1.903469 -0.245428 13 1 0 -2.070770 -1.932833 -1.335436 14 1 0 -2.934312 -1.248230 0.045557 15 1 0 -2.348349 -2.907997 0.104242 16 8 0 1.916209 -0.417645 -0.536036 17 8 0 2.400863 -1.454313 0.083115 18 8 0 -1.361253 0.848664 0.519344 19 8 0 -1.545495 2.013904 -0.281132 20 1 0 -2.444038 1.877197 -0.598096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8113577 1.3362703 0.8253262 ********************************************************************** 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 -- -19.37441 -19.32744 -19.32374 -19.32282 -10.35686 Alpha occ. eigenvalues -- -10.35617 -10.29422 -10.28570 -10.28132 -1.30864 Alpha occ. eigenvalues -- -1.25040 -1.03979 -0.99151 -0.88878 -0.85255 Alpha occ. eigenvalues -- -0.79276 -0.71546 -0.69764 -0.65433 -0.62756 Alpha occ. eigenvalues -- -0.60344 -0.58995 -0.56706 -0.54515 -0.53104 Alpha occ. eigenvalues -- -0.53016 -0.50163 -0.48671 -0.48448 -0.45495 Alpha occ. eigenvalues -- -0.44854 -0.43715 -0.42875 -0.40856 -0.37792 Alpha occ. eigenvalues -- -0.36766 -0.35367 Alpha virt. eigenvalues -- 0.02708 0.03490 0.03777 0.04231 0.05408 Alpha virt. eigenvalues -- 0.05508 0.05943 0.06248 0.07175 0.07863 Alpha virt. eigenvalues -- 0.08028 0.09370 0.09843 0.10821 0.11022 Alpha virt. eigenvalues -- 0.11784 0.12130 0.12722 0.12870 0.13069 Alpha virt. eigenvalues -- 0.13509 0.13917 0.14468 0.14684 0.15231 Alpha virt. eigenvalues -- 0.16039 0.16428 0.16691 0.17605 0.17702 Alpha virt. eigenvalues -- 0.18284 0.18701 0.19677 0.19921 0.20489 Alpha virt. eigenvalues -- 0.21501 0.21854 0.22338 0.22905 0.23409 Alpha virt. eigenvalues -- 0.23865 0.23989 0.24270 0.24655 0.25103 Alpha virt. eigenvalues -- 0.25401 0.25994 0.26859 0.27460 0.27534 Alpha virt. eigenvalues -- 0.28652 0.29224 0.29796 0.29882 0.30485 Alpha virt. eigenvalues -- 0.31046 0.31908 0.32239 0.32590 0.33117 Alpha virt. eigenvalues -- 0.33607 0.34245 0.34290 0.34954 0.36171 Alpha virt. eigenvalues -- 0.36286 0.36867 0.37655 0.37906 0.38288 Alpha virt. eigenvalues -- 0.38767 0.39115 0.39397 0.39517 0.39989 Alpha virt. eigenvalues -- 0.40805 0.41077 0.41431 0.41626 0.42654 Alpha virt. eigenvalues -- 0.43274 0.43504 0.43579 0.44031 0.44690 Alpha virt. eigenvalues -- 0.44975 0.45196 0.46386 0.46943 0.47125 Alpha virt. eigenvalues -- 0.47233 0.47766 0.48491 0.48859 0.49911 Alpha virt. eigenvalues -- 0.50772 0.51016 0.51371 0.52125 0.52803 Alpha virt. eigenvalues -- 0.52961 0.54226 0.54753 0.55408 0.55760 Alpha virt. eigenvalues -- 0.56369 0.56497 0.56987 0.57278 0.57998 Alpha virt. eigenvalues -- 0.58174 0.59065 0.59725 0.60134 0.61114 Alpha virt. eigenvalues -- 0.61366 0.62220 0.63769 0.64390 0.64971 Alpha virt. eigenvalues -- 0.65429 0.66578 0.67379 0.67886 0.70283 Alpha virt. eigenvalues -- 0.70399 0.71259 0.72611 0.73147 0.73330 Alpha virt. eigenvalues -- 0.74351 0.74943 0.75384 0.76004 0.76311 Alpha virt. eigenvalues -- 0.76629 0.77653 0.78329 0.78967 0.79632 Alpha virt. eigenvalues -- 0.80917 0.81060 0.81438 0.81999 0.82608 Alpha virt. eigenvalues -- 0.83114 0.83993 0.84813 0.85981 0.86412 Alpha virt. eigenvalues -- 0.87157 0.87417 0.87855 0.88675 0.88769 Alpha virt. eigenvalues -- 0.89567 0.90175 0.90230 0.91591 0.92274 Alpha virt. eigenvalues -- 0.92594 0.93114 0.93619 0.93842 0.94393 Alpha virt. eigenvalues -- 0.95202 0.95567 0.96787 0.97467 0.97871 Alpha virt. eigenvalues -- 0.98401 0.99696 0.99995 1.00447 1.01345 Alpha virt. eigenvalues -- 1.01854 1.02354 1.03440 1.03702 1.04486 Alpha virt. eigenvalues -- 1.05104 1.05604 1.06654 1.06755 1.07628 Alpha virt. eigenvalues -- 1.08210 1.09056 1.09456 1.10009 1.11479 Alpha virt. eigenvalues -- 1.12085 1.12728 1.13970 1.14135 1.14479 Alpha virt. eigenvalues -- 1.15397 1.16293 1.16699 1.17477 1.18240 Alpha virt. eigenvalues -- 1.19326 1.19857 1.20850 1.21047 1.21499 Alpha virt. eigenvalues -- 1.22296 1.22609 1.23467 1.24477 1.24641 Alpha virt. eigenvalues -- 1.26395 1.27293 1.28007 1.28956 1.29898 Alpha virt. eigenvalues -- 1.30439 1.31559 1.32253 1.33019 1.33683 Alpha virt. eigenvalues -- 1.35542 1.35782 1.36362 1.37230 1.37696 Alpha virt. eigenvalues -- 1.39118 1.39385 1.39969 1.40885 1.41767 Alpha virt. eigenvalues -- 1.42331 1.43211 1.44573 1.44973 1.45739 Alpha virt. eigenvalues -- 1.46536 1.48374 1.49066 1.50386 1.50963 Alpha virt. eigenvalues -- 1.51527 1.51989 1.52822 1.53119 1.54079 Alpha virt. eigenvalues -- 1.54694 1.55425 1.55703 1.56267 1.57579 Alpha virt. eigenvalues -- 1.58026 1.58374 1.59103 1.59596 1.60003 Alpha virt. eigenvalues -- 1.61163 1.62346 1.62921 1.63444 1.63976 Alpha virt. eigenvalues -- 1.65005 1.65667 1.66004 1.67542 1.67940 Alpha virt. eigenvalues -- 1.68770 1.69436 1.70134 1.71614 1.72386 Alpha virt. eigenvalues -- 1.73525 1.74543 1.74699 1.75803 1.76649 Alpha virt. eigenvalues -- 1.77027 1.78094 1.78957 1.79673 1.81430 Alpha virt. eigenvalues -- 1.81872 1.82591 1.83420 1.84152 1.84387 Alpha virt. eigenvalues -- 1.85589 1.86295 1.86970 1.87647 1.89036 Alpha virt. eigenvalues -- 1.91023 1.91396 1.92358 1.92848 1.94645 Alpha virt. eigenvalues -- 1.95633 1.96459 1.97566 1.98434 2.00264 Alpha virt. eigenvalues -- 2.01171 2.01634 2.02635 2.04720 2.05426 Alpha virt. eigenvalues -- 2.06489 2.07903 2.08470 2.09527 2.10544 Alpha virt. eigenvalues -- 2.12539 2.12918 2.13327 2.13811 2.15216 Alpha virt. eigenvalues -- 2.15891 2.16329 2.16393 2.18284 2.19270 Alpha virt. eigenvalues -- 2.20261 2.21039 2.22168 2.23507 2.24539 Alpha virt. eigenvalues -- 2.25390 2.26123 2.27889 2.28441 2.29095 Alpha virt. eigenvalues -- 2.31153 2.31994 2.34608 2.36018 2.36666 Alpha virt. eigenvalues -- 2.38002 2.39104 2.40051 2.41660 2.42646 Alpha virt. eigenvalues -- 2.43393 2.43717 2.46830 2.48757 2.49914 Alpha virt. eigenvalues -- 2.50963 2.51326 2.52997 2.53663 2.55403 Alpha virt. eigenvalues -- 2.56437 2.58564 2.59867 2.61759 2.61997 Alpha virt. eigenvalues -- 2.64339 2.66988 2.69085 2.70976 2.71606 Alpha virt. eigenvalues -- 2.72667 2.75414 2.76520 2.79749 2.80573 Alpha virt. eigenvalues -- 2.82879 2.83684 2.85764 2.86487 2.89955 Alpha virt. eigenvalues -- 2.91468 2.92980 2.95730 2.97713 3.00076 Alpha virt. eigenvalues -- 3.03098 3.03464 3.05316 3.06381 3.10286 Alpha virt. eigenvalues -- 3.12858 3.14130 3.15783 3.18882 3.21543 Alpha virt. eigenvalues -- 3.22946 3.23341 3.25579 3.27438 3.28288 Alpha virt. eigenvalues -- 3.30456 3.32606 3.33849 3.34272 3.34767 Alpha virt. eigenvalues -- 3.36066 3.38057 3.40593 3.41858 3.42467 Alpha virt. eigenvalues -- 3.43625 3.46361 3.47103 3.48210 3.48799 Alpha virt. eigenvalues -- 3.49251 3.51079 3.52171 3.54617 3.54977 Alpha virt. eigenvalues -- 3.55533 3.56593 3.58602 3.60022 3.60269 Alpha virt. eigenvalues -- 3.61791 3.62277 3.65046 3.65305 3.66426 Alpha virt. eigenvalues -- 3.68735 3.69959 3.70634 3.73016 3.73203 Alpha virt. eigenvalues -- 3.75005 3.75325 3.76028 3.77145 3.80560 Alpha virt. eigenvalues -- 3.80710 3.81922 3.84410 3.84902 3.87967 Alpha virt. eigenvalues -- 3.89564 3.89802 3.90373 3.92075 3.95310 Alpha virt. eigenvalues -- 3.95942 3.96771 3.98117 4.01409 4.01974 Alpha virt. eigenvalues -- 4.03646 4.04237 4.05097 4.06042 4.07682 Alpha virt. eigenvalues -- 4.09548 4.10083 4.10692 4.11626 4.12971 Alpha virt. eigenvalues -- 4.13843 4.14735 4.17653 4.19335 4.19580 Alpha virt. eigenvalues -- 4.20277 4.21740 4.23480 4.24395 4.26402 Alpha virt. eigenvalues -- 4.28157 4.30373 4.32966 4.34037 4.34298 Alpha virt. eigenvalues -- 4.35712 4.36679 4.36886 4.40633 4.40771 Alpha virt. eigenvalues -- 4.43406 4.43860 4.46562 4.47547 4.48263 Alpha virt. eigenvalues -- 4.50517 4.51683 4.53920 4.56681 4.57671 Alpha virt. eigenvalues -- 4.59553 4.60035 4.60784 4.62240 4.63779 Alpha virt. eigenvalues -- 4.64762 4.66568 4.67851 4.68610 4.69627 Alpha virt. eigenvalues -- 4.71331 4.72824 4.74502 4.76231 4.79950 Alpha virt. eigenvalues -- 4.81271 4.83245 4.85802 4.87858 4.90353 Alpha virt. eigenvalues -- 4.92115 4.93489 4.94944 4.96948 4.98172 Alpha virt. eigenvalues -- 4.98866 5.00546 5.01405 5.02755 5.04473 Alpha virt. eigenvalues -- 5.06029 5.06862 5.08319 5.08697 5.12442 Alpha virt. eigenvalues -- 5.13149 5.16185 5.17147 5.17436 5.19482 Alpha virt. eigenvalues -- 5.21530 5.21860 5.23624 5.24161 5.26774 Alpha virt. eigenvalues -- 5.27883 5.29520 5.31002 5.34670 5.35640 Alpha virt. eigenvalues -- 5.40273 5.41718 5.44340 5.47424 5.48500 Alpha virt. eigenvalues -- 5.51318 5.52633 5.54864 5.55995 5.58000 Alpha virt. eigenvalues -- 5.62403 5.64130 5.67808 5.68655 5.71474 Alpha virt. eigenvalues -- 5.76481 5.78231 5.81889 5.85242 5.87749 Alpha virt. eigenvalues -- 5.90822 5.91781 5.94343 5.97159 5.98449 Alpha virt. eigenvalues -- 5.98991 6.03023 6.06644 6.07462 6.11193 Alpha virt. eigenvalues -- 6.18214 6.20133 6.22399 6.23977 6.27149 Alpha virt. eigenvalues -- 6.30292 6.33550 6.37778 6.39357 6.43639 Alpha virt. eigenvalues -- 6.44898 6.47636 6.49348 6.53772 6.55118 Alpha virt. eigenvalues -- 6.56586 6.58237 6.61440 6.63401 6.64665 Alpha virt. eigenvalues -- 6.66252 6.69327 6.71625 6.72587 6.76219 Alpha virt. eigenvalues -- 6.80775 6.81831 6.83421 6.88534 6.91936 Alpha virt. eigenvalues -- 6.92915 6.96812 6.99443 7.00137 7.02871 Alpha virt. eigenvalues -- 7.06449 7.10732 7.13001 7.15602 7.19438 Alpha virt. eigenvalues -- 7.21529 7.23787 7.26385 7.27663 7.34964 Alpha virt. eigenvalues -- 7.40198 7.48076 7.51779 7.63227 7.72058 Alpha virt. eigenvalues -- 7.81255 7.86779 7.90386 8.23055 8.31626 Alpha virt. eigenvalues -- 8.35472 13.54552 15.10340 15.44903 15.72494 Alpha virt. eigenvalues -- 17.32368 17.55186 17.80280 18.15503 19.13148 Beta occ. eigenvalues -- -19.36537 -19.32733 -19.32374 -19.30607 -10.35715 Beta occ. eigenvalues -- -10.35589 -10.29421 -10.28557 -10.28130 -1.28020 Beta occ. eigenvalues -- -1.25018 -1.03864 -0.96485 -0.88660 -0.83891 Beta occ. eigenvalues -- -0.79145 -0.71150 -0.69624 -0.65160 -0.61669 Beta occ. eigenvalues -- -0.58307 -0.57514 -0.55623 -0.53935 -0.53001 Beta occ. eigenvalues -- -0.50553 -0.49489 -0.48460 -0.47102 -0.45355 Beta occ. eigenvalues -- -0.44636 -0.43478 -0.42799 -0.40094 -0.36921 Beta occ. eigenvalues -- -0.34714 Beta virt. eigenvalues -- -0.03182 0.02710 0.03499 0.03799 0.04230 Beta virt. eigenvalues -- 0.05442 0.05522 0.05958 0.06292 0.07227 Beta virt. eigenvalues -- 0.07874 0.08038 0.09396 0.09864 0.10832 Beta virt. eigenvalues -- 0.11053 0.11795 0.12219 0.12831 0.12964 Beta virt. eigenvalues -- 0.13092 0.13530 0.14016 0.14504 0.14702 Beta virt. eigenvalues -- 0.15370 0.16107 0.16551 0.16861 0.17616 Beta virt. eigenvalues -- 0.17834 0.18324 0.18740 0.19694 0.19932 Beta virt. eigenvalues -- 0.20534 0.21623 0.21948 0.22587 0.23057 Beta virt. eigenvalues -- 0.23843 0.23933 0.24054 0.24325 0.24707 Beta virt. eigenvalues -- 0.25176 0.25615 0.26088 0.26923 0.27516 Beta virt. eigenvalues -- 0.27655 0.28662 0.29259 0.29844 0.30030 Beta virt. eigenvalues -- 0.30495 0.31418 0.31937 0.32306 0.32612 Beta virt. eigenvalues -- 0.33165 0.33647 0.34278 0.34356 0.34973 Beta virt. eigenvalues -- 0.36222 0.36368 0.36953 0.37666 0.37951 Beta virt. eigenvalues -- 0.38422 0.38801 0.39169 0.39419 0.39545 Beta virt. eigenvalues -- 0.40003 0.40817 0.41114 0.41460 0.41672 Beta virt. eigenvalues -- 0.42692 0.43294 0.43526 0.43593 0.44075 Beta virt. eigenvalues -- 0.44713 0.44977 0.45223 0.46419 0.46959 Beta virt. eigenvalues -- 0.47158 0.47263 0.47795 0.48508 0.48900 Beta virt. eigenvalues -- 0.49966 0.50810 0.51076 0.51402 0.52163 Beta virt. eigenvalues -- 0.52815 0.52983 0.54245 0.54771 0.55440 Beta virt. eigenvalues -- 0.55766 0.56412 0.56559 0.56990 0.57335 Beta virt. eigenvalues -- 0.58029 0.58228 0.59085 0.59770 0.60224 Beta virt. eigenvalues -- 0.61236 0.61480 0.62245 0.63861 0.64425 Beta virt. eigenvalues -- 0.65122 0.65581 0.66607 0.67424 0.67944 Beta virt. eigenvalues -- 0.70356 0.70432 0.71324 0.72635 0.73269 Beta virt. eigenvalues -- 0.73367 0.74447 0.74949 0.75421 0.76068 Beta virt. eigenvalues -- 0.76402 0.76692 0.77696 0.78365 0.79091 Beta virt. eigenvalues -- 0.79722 0.80984 0.81113 0.81524 0.82026 Beta virt. eigenvalues -- 0.82708 0.83184 0.84086 0.84980 0.86055 Beta virt. eigenvalues -- 0.86454 0.87264 0.87487 0.87984 0.88800 Beta virt. eigenvalues -- 0.88887 0.89612 0.90238 0.90285 0.91676 Beta virt. eigenvalues -- 0.92381 0.92652 0.93200 0.93671 0.93894 Beta virt. eigenvalues -- 0.94539 0.95292 0.95641 0.96930 0.97580 Beta virt. eigenvalues -- 0.97924 0.98461 0.99789 1.00029 1.00559 Beta virt. eigenvalues -- 1.01423 1.01930 1.02403 1.03490 1.03724 Beta virt. eigenvalues -- 1.04633 1.05155 1.05725 1.06743 1.06994 Beta virt. eigenvalues -- 1.07700 1.08314 1.09066 1.09527 1.10104 Beta virt. eigenvalues -- 1.11529 1.12110 1.12825 1.14003 1.14202 Beta virt. eigenvalues -- 1.14586 1.15452 1.16356 1.16755 1.17514 Beta virt. eigenvalues -- 1.18330 1.19355 1.19883 1.20903 1.21068 Beta virt. eigenvalues -- 1.21585 1.22341 1.22641 1.23563 1.24513 Beta virt. eigenvalues -- 1.24701 1.26433 1.27347 1.28093 1.28987 Beta virt. eigenvalues -- 1.29975 1.30489 1.31697 1.32337 1.33067 Beta virt. eigenvalues -- 1.33701 1.35649 1.35846 1.36434 1.37339 Beta virt. eigenvalues -- 1.37720 1.39150 1.39478 1.40050 1.40951 Beta virt. eigenvalues -- 1.41886 1.42377 1.43310 1.44639 1.45137 Beta virt. eigenvalues -- 1.45873 1.46591 1.48506 1.49195 1.50506 Beta virt. eigenvalues -- 1.51044 1.51589 1.52128 1.52935 1.53169 Beta virt. eigenvalues -- 1.54165 1.54790 1.55422 1.55749 1.56323 Beta virt. eigenvalues -- 1.57651 1.58052 1.58430 1.59212 1.59678 Beta virt. eigenvalues -- 1.60095 1.61234 1.62394 1.62966 1.63518 Beta virt. eigenvalues -- 1.64006 1.65138 1.65706 1.66093 1.67588 Beta virt. eigenvalues -- 1.68039 1.68847 1.69464 1.70192 1.71710 Beta virt. eigenvalues -- 1.72441 1.73557 1.74573 1.74728 1.75907 Beta virt. eigenvalues -- 1.76730 1.77176 1.78202 1.79049 1.79726 Beta virt. eigenvalues -- 1.81521 1.81947 1.82624 1.83496 1.84217 Beta virt. eigenvalues -- 1.84478 1.85719 1.86321 1.87019 1.87703 Beta virt. eigenvalues -- 1.89133 1.91113 1.91464 1.92587 1.92942 Beta virt. eigenvalues -- 1.94737 1.95747 1.96533 1.97687 1.98514 Beta virt. eigenvalues -- 2.00443 2.01328 2.01910 2.02723 2.04902 Beta virt. eigenvalues -- 2.05742 2.06647 2.08103 2.08878 2.09765 Beta virt. eigenvalues -- 2.10923 2.12614 2.13128 2.13558 2.13985 Beta virt. eigenvalues -- 2.15425 2.16200 2.16643 2.16667 2.18588 Beta virt. eigenvalues -- 2.19821 2.20644 2.21315 2.22501 2.23650 Beta virt. eigenvalues -- 2.25011 2.26119 2.26553 2.28092 2.28683 Beta virt. eigenvalues -- 2.29354 2.31286 2.32364 2.34929 2.36319 Beta virt. eigenvalues -- 2.37136 2.38173 2.39361 2.40365 2.41928 Beta virt. eigenvalues -- 2.42903 2.43822 2.44173 2.47088 2.48905 Beta virt. eigenvalues -- 2.50100 2.51258 2.51514 2.53229 2.53893 Beta virt. eigenvalues -- 2.55588 2.56666 2.58863 2.60309 2.62052 Beta virt. eigenvalues -- 2.62237 2.64553 2.67245 2.69192 2.71180 Beta virt. eigenvalues -- 2.71735 2.72983 2.75688 2.76675 2.79967 Beta virt. eigenvalues -- 2.80773 2.83087 2.83998 2.86138 2.86673 Beta virt. eigenvalues -- 2.90240 2.91700 2.93141 2.95887 2.97955 Beta virt. eigenvalues -- 3.00508 3.03341 3.03976 3.05552 3.06515 Beta virt. eigenvalues -- 3.10418 3.12962 3.14296 3.15861 3.19003 Beta virt. eigenvalues -- 3.21865 3.23062 3.23597 3.25629 3.27491 Beta virt. eigenvalues -- 3.28600 3.31613 3.32984 3.33967 3.34384 Beta virt. eigenvalues -- 3.34958 3.36250 3.38255 3.40871 3.41969 Beta virt. eigenvalues -- 3.42550 3.43712 3.46425 3.47196 3.48256 Beta virt. eigenvalues -- 3.48894 3.49295 3.51225 3.52224 3.54695 Beta virt. eigenvalues -- 3.55064 3.55635 3.56629 3.58631 3.60231 Beta virt. eigenvalues -- 3.60314 3.61845 3.62315 3.65144 3.65348 Beta virt. eigenvalues -- 3.66518 3.68761 3.70002 3.70745 3.73099 Beta virt. eigenvalues -- 3.73252 3.75052 3.75411 3.76083 3.77174 Beta virt. eigenvalues -- 3.80632 3.80789 3.81946 3.84525 3.84947 Beta virt. eigenvalues -- 3.87992 3.89605 3.89885 3.90418 3.92127 Beta virt. eigenvalues -- 3.95357 3.95990 3.96820 3.98179 4.01470 Beta virt. eigenvalues -- 4.02020 4.03687 4.04332 4.05143 4.06149 Beta virt. eigenvalues -- 4.07761 4.09584 4.10124 4.10766 4.11810 Beta virt. eigenvalues -- 4.13123 4.13977 4.14794 4.17767 4.19446 Beta virt. eigenvalues -- 4.19843 4.20359 4.21807 4.23582 4.24480 Beta virt. eigenvalues -- 4.26455 4.28264 4.30425 4.33084 4.34071 Beta virt. eigenvalues -- 4.34449 4.36005 4.36902 4.37110 4.40707 Beta virt. eigenvalues -- 4.41173 4.43668 4.44457 4.46632 4.47598 Beta virt. eigenvalues -- 4.48936 4.50728 4.51799 4.54349 4.56863 Beta virt. eigenvalues -- 4.57771 4.59662 4.60220 4.61101 4.62738 Beta virt. eigenvalues -- 4.63905 4.65283 4.66873 4.68161 4.69415 Beta virt. eigenvalues -- 4.69818 4.71562 4.72922 4.74637 4.76552 Beta virt. eigenvalues -- 4.80480 4.81361 4.83396 4.85886 4.87899 Beta virt. eigenvalues -- 4.90463 4.92237 4.94053 4.95050 4.97008 Beta virt. eigenvalues -- 4.98238 4.98912 5.00696 5.01466 5.02973 Beta virt. eigenvalues -- 5.04630 5.06155 5.06891 5.08372 5.08839 Beta virt. eigenvalues -- 5.12532 5.13235 5.16260 5.17162 5.17509 Beta virt. eigenvalues -- 5.19576 5.21558 5.21954 5.23639 5.24193 Beta virt. eigenvalues -- 5.26812 5.27936 5.29667 5.31080 5.34748 Beta virt. eigenvalues -- 5.35700 5.40318 5.41739 5.44377 5.47459 Beta virt. eigenvalues -- 5.48645 5.51434 5.52704 5.54930 5.56080 Beta virt. eigenvalues -- 5.58056 5.62448 5.64206 5.67910 5.68734 Beta virt. eigenvalues -- 5.71892 5.76691 5.78265 5.82192 5.85701 Beta virt. eigenvalues -- 5.87821 5.90920 5.92450 5.94662 5.98367 Beta virt. eigenvalues -- 5.98830 5.99200 6.03511 6.07107 6.07946 Beta virt. eigenvalues -- 6.11430 6.18385 6.21640 6.24050 6.24636 Beta virt. eigenvalues -- 6.29800 6.31369 6.35526 6.38939 6.39944 Beta virt. eigenvalues -- 6.44551 6.45627 6.48406 6.49646 6.54085 Beta virt. eigenvalues -- 6.55435 6.57970 6.59395 6.63142 6.64775 Beta virt. eigenvalues -- 6.65344 6.67161 6.69833 6.72132 6.74714 Beta virt. eigenvalues -- 6.76405 6.81407 6.86117 6.87708 6.89314 Beta virt. eigenvalues -- 6.92845 6.93543 6.98777 7.00031 7.01629 Beta virt. eigenvalues -- 7.03123 7.08373 7.10938 7.13736 7.17583 Beta virt. eigenvalues -- 7.22057 7.22761 7.24957 7.26726 7.30159 Beta virt. eigenvalues -- 7.35010 7.41967 7.49207 7.53473 7.63472 Beta virt. eigenvalues -- 7.72114 7.81561 7.87397 7.91677 8.23084 Beta virt. eigenvalues -- 8.32354 8.35761 13.57327 15.10860 15.45622 Beta virt. eigenvalues -- 15.72682 17.32374 17.55194 17.80303 18.15514 Beta virt. eigenvalues -- 19.13169 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.328482 0.309914 -0.010293 -0.002897 0.013412 0.006838 2 C 0.309914 6.344978 0.392561 0.514901 -0.283124 -0.129443 3 H -0.010293 0.392561 0.430484 -0.024048 -0.025137 -0.011248 4 H -0.002897 0.514901 -0.024048 0.454369 -0.085536 -0.034264 5 C 0.013412 -0.283124 -0.025137 -0.085536 6.064771 0.415305 6 H 0.006838 -0.129443 -0.011248 -0.034264 0.415305 0.608118 7 C 0.008987 0.014093 -0.040749 0.012874 -0.333441 -0.118453 8 H 0.002781 -0.051771 -0.025682 -0.004583 -0.060093 0.004984 9 C -0.000044 -0.007590 0.005571 -0.001735 0.055242 -0.004280 10 H -0.000356 0.003140 0.000594 0.000637 -0.012389 -0.025914 11 H -0.001566 0.004804 0.002895 -0.000797 0.035746 0.009880 12 C 0.001788 -0.004969 -0.000078 -0.000823 -0.047110 0.001339 13 H -0.000128 -0.000520 0.000235 0.000005 0.009715 0.001101 14 H 0.000086 0.000408 -0.000092 0.000002 0.002044 0.001842 15 H 0.000266 0.000209 0.000015 -0.000062 -0.005509 -0.001554 16 O -0.003715 0.027305 0.016309 0.019115 -0.084137 -0.110291 17 O -0.001226 -0.003233 -0.000085 -0.006322 -0.044148 -0.005336 18 O 0.015554 0.012257 0.000044 -0.004321 0.030734 0.011571 19 O -0.032499 -0.018322 0.007846 0.000631 0.054759 0.004490 20 H 0.003181 0.000104 0.001168 -0.000779 -0.017200 0.000342 7 8 9 10 11 12 1 H 0.008987 0.002781 -0.000044 -0.000356 -0.001566 0.001788 2 C 0.014093 -0.051771 -0.007590 0.003140 0.004804 -0.004969 3 H -0.040749 -0.025682 0.005571 0.000594 0.002895 -0.000078 4 H 0.012874 -0.004583 -0.001735 0.000637 -0.000797 -0.000823 5 C -0.333441 -0.060093 0.055242 -0.012389 0.035746 -0.047110 6 H -0.118453 0.004984 -0.004280 -0.025914 0.009880 0.001339 7 C 5.808787 0.260907 -0.188911 -0.081527 -0.035948 0.046583 8 H 0.260907 0.605828 -0.080374 0.009753 -0.021188 -0.000944 9 C -0.188911 -0.080374 5.921678 0.480178 0.403253 -0.068159 10 H -0.081527 0.009753 0.480178 0.514757 -0.042454 -0.034844 11 H -0.035948 -0.021188 0.403253 -0.042454 0.414254 -0.048949 12 C 0.046583 -0.000944 -0.068159 -0.034844 -0.048949 5.983625 13 H -0.000707 -0.011353 0.015599 -0.002417 -0.003517 0.380659 14 H -0.012991 -0.005113 0.019748 -0.014577 0.007163 0.370734 15 H 0.002507 0.000482 -0.047637 0.008822 -0.011896 0.436589 16 O 0.068928 0.039134 0.023679 0.005904 -0.030624 0.005957 17 O 0.009044 -0.007739 0.013864 -0.011971 -0.005993 -0.001468 18 O -0.088867 -0.068805 0.021013 0.018430 -0.002751 -0.012599 19 O -0.157847 0.039566 0.001849 0.002183 -0.004974 0.001696 20 H 0.005464 0.014389 -0.001340 -0.001928 0.000834 0.003390 13 14 15 16 17 18 1 H -0.000128 0.000086 0.000266 -0.003715 -0.001226 0.015554 2 C -0.000520 0.000408 0.000209 0.027305 -0.003233 0.012257 3 H 0.000235 -0.000092 0.000015 0.016309 -0.000085 0.000044 4 H 0.000005 0.000002 -0.000062 0.019115 -0.006322 -0.004321 5 C 0.009715 0.002044 -0.005509 -0.084137 -0.044148 0.030734 6 H 0.001101 0.001842 -0.001554 -0.110291 -0.005336 0.011571 7 C -0.000707 -0.012991 0.002507 0.068928 0.009044 -0.088867 8 H -0.011353 -0.005113 0.000482 0.039134 -0.007739 -0.068805 9 C 0.015599 0.019748 -0.047637 0.023679 0.013864 0.021013 10 H -0.002417 -0.014577 0.008822 0.005904 -0.011971 0.018430 11 H -0.003517 0.007163 -0.011896 -0.030624 -0.005993 -0.002751 12 C 0.380659 0.370734 0.436589 0.005957 -0.001468 -0.012599 13 H 0.366891 0.011140 -0.002372 -0.002405 0.000225 -0.001402 14 H 0.011140 0.366614 -0.018729 -0.000838 0.000287 -0.015225 15 H -0.002372 -0.018729 0.377121 0.001267 -0.000306 0.002580 16 O -0.002405 -0.000838 0.001267 8.570534 -0.309421 0.002405 17 O 0.000225 0.000287 -0.000306 -0.309421 8.756378 0.001265 18 O -0.001402 -0.015225 0.002580 0.002405 0.001265 8.764823 19 O -0.000229 -0.001091 0.000286 0.000813 -0.000629 -0.202545 20 H -0.001196 0.002143 -0.000066 0.000420 -0.000010 0.010495 19 20 1 H -0.032499 0.003181 2 C -0.018322 0.000104 3 H 0.007846 0.001168 4 H 0.000631 -0.000779 5 C 0.054759 -0.017200 6 H 0.004490 0.000342 7 C -0.157847 0.005464 8 H 0.039566 0.014389 9 C 0.001849 -0.001340 10 H 0.002183 -0.001928 11 H -0.004974 0.000834 12 C 0.001696 0.003390 13 H -0.000229 -0.001196 14 H -0.001091 0.002143 15 H 0.000286 -0.000066 16 O 0.000813 0.000420 17 O -0.000629 -0.000010 18 O -0.202545 0.010495 19 O 8.491628 0.103391 20 H 0.103391 0.746131 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003251 -0.007232 0.001891 -0.007416 0.011151 0.001732 2 C -0.007232 0.036732 -0.008061 0.028845 -0.042979 -0.013058 3 H 0.001891 -0.008061 -0.005754 0.000476 0.006929 -0.000031 4 H -0.007416 0.028845 0.000476 0.024200 -0.045671 -0.006354 5 C 0.011151 -0.042979 0.006929 -0.045671 0.039035 0.010591 6 H 0.001732 -0.013058 -0.000031 -0.006354 0.010591 0.010587 7 C -0.004304 0.024036 0.005156 0.004293 -0.010231 -0.000259 8 H 0.000668 -0.008240 0.001671 -0.003930 0.017567 0.003790 9 C 0.000520 -0.002800 -0.000608 -0.000924 0.001209 -0.000248 10 H -0.000073 -0.000955 -0.000008 -0.000209 0.006725 0.000980 11 H 0.000256 -0.002325 -0.000373 -0.000492 0.001654 -0.000558 12 C -0.000180 0.001084 0.000169 0.000382 -0.002408 0.000179 13 H 0.000026 0.000087 -0.000034 -0.000023 -0.002226 -0.000120 14 H 0.000000 0.000281 0.000021 0.000028 -0.002496 -0.000096 15 H -0.000037 0.000073 0.000023 0.000055 0.001143 0.000092 16 O -0.001935 0.009172 -0.001746 0.018058 -0.028719 -0.004592 17 O 0.000721 -0.004999 -0.000485 -0.005013 0.015201 -0.003196 18 O 0.001328 -0.004505 0.000157 -0.002620 0.002121 0.001450 19 O -0.000382 0.001454 -0.000292 0.000779 -0.002675 -0.000358 20 H 0.000031 -0.000305 -0.000060 -0.000036 0.000116 0.000019 7 8 9 10 11 12 1 H -0.004304 0.000668 0.000520 -0.000073 0.000256 -0.000180 2 C 0.024036 -0.008240 -0.002800 -0.000955 -0.002325 0.001084 3 H 0.005156 0.001671 -0.000608 -0.000008 -0.000373 0.000169 4 H 0.004293 -0.003930 -0.000924 -0.000209 -0.000492 0.000382 5 C -0.010231 0.017567 0.001209 0.006725 0.001654 -0.002408 6 H -0.000259 0.003790 -0.000248 0.000980 -0.000558 0.000179 7 C 0.092129 -0.055122 -0.013687 -0.009908 -0.005038 0.010145 8 H -0.055122 0.024434 0.008790 0.001192 0.005260 -0.009114 9 C -0.013687 0.008790 0.009462 0.000473 -0.002120 -0.001844 10 H -0.009908 0.001192 0.000473 0.003911 0.000874 -0.002833 11 H -0.005038 0.005260 -0.002120 0.000874 0.001099 -0.000930 12 C 0.010145 -0.009114 -0.001844 -0.002833 -0.000930 0.008345 13 H 0.001768 -0.001741 -0.000355 -0.000375 -0.000815 0.001682 14 H 0.000798 -0.002242 0.000501 -0.000783 -0.000720 0.001572 15 H 0.000529 -0.000035 0.000112 0.000308 0.000170 -0.001026 16 O -0.034656 0.015898 0.002212 0.000197 0.009277 -0.003784 17 O 0.015600 -0.007273 0.001464 -0.000757 -0.006723 0.001725 18 O -0.018684 0.011260 0.002739 0.001254 0.000850 -0.002417 19 O 0.005269 -0.001820 -0.000508 -0.000139 -0.000299 0.000637 20 H -0.000939 0.000906 -0.000052 0.000038 -0.000014 -0.000167 13 14 15 16 17 18 1 H 0.000026 0.000000 -0.000037 -0.001935 0.000721 0.001328 2 C 0.000087 0.000281 0.000073 0.009172 -0.004999 -0.004505 3 H -0.000034 0.000021 0.000023 -0.001746 -0.000485 0.000157 4 H -0.000023 0.000028 0.000055 0.018058 -0.005013 -0.002620 5 C -0.002226 -0.002496 0.001143 -0.028719 0.015201 0.002121 6 H -0.000120 -0.000096 0.000092 -0.004592 -0.003196 0.001450 7 C 0.001768 0.000798 0.000529 -0.034656 0.015600 -0.018684 8 H -0.001741 -0.002242 -0.000035 0.015898 -0.007273 0.011260 9 C -0.000355 0.000501 0.000112 0.002212 0.001464 0.002739 10 H -0.000375 -0.000783 0.000308 0.000197 -0.000757 0.001254 11 H -0.000815 -0.000720 0.000170 0.009277 -0.006723 0.000850 12 C 0.001682 0.001572 -0.001026 -0.003784 0.001725 -0.002417 13 H 0.001756 0.001860 -0.001165 -0.000738 0.000690 -0.000571 14 H 0.001860 0.003841 -0.001731 -0.000538 0.000353 -0.000902 15 H -0.001165 -0.001731 0.001582 -0.000179 0.000066 0.000159 16 O -0.000738 -0.000538 -0.000179 0.487351 -0.171623 0.002373 17 O 0.000690 0.000353 0.000066 -0.171623 0.865934 -0.000936 18 O -0.000571 -0.000902 0.000159 0.002373 -0.000936 0.011862 19 O 0.000129 0.000327 0.000016 -0.000414 0.000203 -0.001790 20 H -0.000018 -0.000079 -0.000005 0.000041 0.000015 0.000571 19 20 1 H -0.000382 0.000031 2 C 0.001454 -0.000305 3 H -0.000292 -0.000060 4 H 0.000779 -0.000036 5 C -0.002675 0.000116 6 H -0.000358 0.000019 7 C 0.005269 -0.000939 8 H -0.001820 0.000906 9 C -0.000508 -0.000052 10 H -0.000139 0.000038 11 H -0.000299 -0.000014 12 C 0.000637 -0.000167 13 H 0.000129 -0.000018 14 H 0.000327 -0.000079 15 H 0.000016 -0.000005 16 O -0.000414 0.000041 17 O 0.000203 0.000015 18 O -0.001790 0.000571 19 O 0.000226 -0.000312 20 H -0.000312 0.000220 Mulliken charges and spin densities: 1 2 1 H 0.361434 0.000017 2 C -1.125700 0.006305 3 H 0.279689 -0.000957 4 H 0.163635 0.004430 5 C 0.316094 -0.023962 6 H 0.374972 0.000550 7 C 0.821267 0.006894 8 H 0.359820 0.001921 9 C -0.561604 0.004336 10 H 0.183978 -0.000088 11 H 0.331829 -0.000967 12 C -1.012417 0.001218 13 H 0.240675 -0.000182 14 H 0.286445 -0.000006 15 H 0.257988 0.000150 16 O -0.240338 0.295657 17 O -0.383174 0.700967 18 O -0.494656 0.003699 19 O -0.291001 0.000050 20 H 0.131066 -0.000030 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.320943 0.009794 5 C 0.691066 -0.023412 7 C 1.181087 0.008814 9 C -0.045798 0.003281 12 C -0.227309 0.001180 16 O -0.240338 0.295657 17 O -0.383174 0.700967 18 O -0.494656 0.003699 19 O -0.159935 0.000020 Electronic spatial extent (au): = 1402.2088 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3994 Y= 0.8246 Z= -0.4670 Tot= 2.5798 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.4667 YY= -56.2316 ZZ= -54.3315 XY= 4.1811 XZ= 4.1546 YZ= -1.6377 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1234 YY= -0.8883 ZZ= 1.0117 XY= 4.1811 XZ= 4.1546 YZ= -1.6377 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.9616 YYY= 2.2730 ZZZ= -1.3622 XYY= -6.1055 XXY= 23.0010 XXZ= -3.6720 XZZ= 0.0951 YZZ= 2.3463 YYZ= -1.8189 XYZ= 5.1816 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -873.8700 YYYY= -734.8926 ZZZZ= -117.9415 XXXY= -41.4334 XXXZ= 20.9496 YYYX= -22.1936 YYYZ= -6.7588 ZZZX= 0.1890 ZZZY= -2.8162 XXYY= -264.5985 XXZZ= -170.4650 YYZZ= -140.4364 XXYZ= -14.4713 YYXZ= 5.2723 ZZXY= -10.6343 N-N= 5.034295234732D+02 E-N=-2.173751480249D+03 KE= 4.950141282272D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00040 1.80710 0.64482 0.60278 2 C(13) 0.00565 6.34722 2.26485 2.11721 3 H(1) -0.00009 -0.41072 -0.14655 -0.13700 4 H(1) -0.00017 -0.76545 -0.27313 -0.25533 5 C(13) -0.01028 -11.55777 -4.12410 -3.85526 6 H(1) 0.00053 2.37148 0.84620 0.79104 7 C(13) 0.01558 17.51975 6.25148 5.84396 8 H(1) -0.00012 -0.55717 -0.19881 -0.18585 9 C(13) 0.00097 1.08626 0.38760 0.36234 10 H(1) 0.00000 0.00919 0.00328 0.00306 11 H(1) 0.00010 0.42647 0.15218 0.14226 12 C(13) 0.00068 0.76199 0.27190 0.25417 13 H(1) -0.00001 -0.05071 -0.01809 -0.01692 14 H(1) 0.00001 0.06236 0.02225 0.02080 15 H(1) -0.00002 -0.10972 -0.03915 -0.03660 16 O(17) 0.04218 -25.57154 -9.12456 -8.52975 17 O(17) 0.03975 -24.09737 -8.59854 -8.03802 18 O(17) 0.00109 -0.66317 -0.23664 -0.22121 19 O(17) 0.00008 -0.04794 -0.01710 -0.01599 20 H(1) 0.00001 0.05066 0.01808 0.01690 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001333 0.003258 -0.001925 2 Atom -0.008155 0.017447 -0.009292 3 Atom -0.003407 0.006636 -0.003229 4 Atom -0.004394 0.009084 -0.004690 5 Atom 0.004008 0.003621 -0.007630 6 Atom -0.002952 -0.001309 0.004261 7 Atom 0.021079 -0.008841 -0.012238 8 Atom 0.006533 -0.004035 -0.002499 9 Atom 0.009984 -0.005412 -0.004572 10 Atom 0.004101 -0.003006 -0.001095 11 Atom 0.014581 -0.004919 -0.009662 12 Atom 0.004277 -0.001974 -0.002303 13 Atom 0.002521 -0.001364 -0.001157 14 Atom 0.002119 -0.000960 -0.001160 15 Atom 0.001902 -0.000607 -0.001295 16 Atom 0.658085 -0.062718 -0.595367 17 Atom 1.220290 -0.135884 -1.084406 18 Atom 0.020520 -0.009886 -0.010634 19 Atom 0.001964 -0.000329 -0.001635 20 Atom 0.001016 -0.000124 -0.000892 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002565 -0.001082 0.001850 2 Atom -0.004763 -0.000318 0.001304 3 Atom -0.003289 0.000913 -0.002979 4 Atom 0.001568 0.000579 0.003241 5 Atom -0.007668 -0.007592 0.006512 6 Atom -0.007786 -0.010275 0.010314 7 Atom 0.003505 0.002771 0.001164 8 Atom -0.004140 0.004782 -0.001106 9 Atom 0.001315 -0.002722 -0.000713 10 Atom 0.000533 -0.004063 -0.000582 11 Atom 0.007497 -0.001477 -0.001486 12 Atom 0.001401 0.000528 0.000116 13 Atom 0.000890 0.001201 0.000256 14 Atom 0.000124 -0.000160 0.000043 15 Atom 0.001239 -0.000158 -0.000138 16 Atom 1.054582 0.569662 0.462075 17 Atom 1.947051 1.039884 0.758584 18 Atom -0.004853 -0.008855 -0.000138 19 Atom -0.002710 0.000050 0.000811 20 Atom -0.001256 0.000232 -0.000174 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0028 -1.470 -0.525 -0.490 0.6646 0.0542 0.7452 1 H(1) Bbb -0.0023 -1.227 -0.438 -0.409 0.6321 0.4912 -0.5994 Bcc 0.0051 2.697 0.962 0.900 -0.3985 0.8694 0.2922 Baa -0.0094 -1.258 -0.449 -0.420 0.2253 -0.0073 0.9743 2 C(13) Bbb -0.0090 -1.207 -0.431 -0.403 0.9580 0.1834 -0.2202 Bcc 0.0184 2.465 0.880 0.822 -0.1771 0.9830 0.0484 Baa -0.0044 -2.342 -0.836 -0.781 0.9609 0.2689 -0.0658 3 H(1) Bbb -0.0041 -2.166 -0.773 -0.722 -0.0084 0.2659 0.9640 Bcc 0.0084 4.508 1.609 1.504 -0.2767 0.9257 -0.2578 Baa -0.0055 -2.918 -1.041 -0.973 -0.2412 -0.1862 0.9525 4 H(1) Bbb -0.0045 -2.417 -0.862 -0.806 0.9637 -0.1616 0.2125 Bcc 0.0100 5.335 1.904 1.780 0.1143 0.9691 0.2184 Baa -0.0119 -1.602 -0.571 -0.534 0.3306 -0.2211 0.9175 5 C(13) Bbb -0.0038 -0.512 -0.183 -0.171 0.6675 0.7421 -0.0616 Bcc 0.0158 2.114 0.754 0.705 0.6673 -0.6328 -0.3929 Baa -0.0103 -5.518 -1.969 -1.841 0.8666 0.2622 0.4246 6 H(1) Bbb -0.0092 -4.911 -1.752 -1.638 0.0428 0.8087 -0.5867 Bcc 0.0195 10.429 3.721 3.479 -0.4972 0.5266 0.6896 Baa -0.0127 -1.702 -0.607 -0.568 -0.0542 -0.2437 0.9683 7 C(13) Bbb -0.0090 -1.214 -0.433 -0.405 -0.1336 0.9628 0.2348 Bcc 0.0217 2.916 1.040 0.973 0.9896 0.1167 0.0847 Baa -0.0057 -3.016 -1.076 -1.006 0.4198 0.8408 -0.3418 8 H(1) Bbb -0.0042 -2.260 -0.806 -0.754 -0.2089 0.4559 0.8652 Bcc 0.0099 5.276 1.883 1.760 0.8833 -0.2918 0.3670 Baa -0.0058 -0.781 -0.279 -0.261 0.0201 0.8493 0.5274 9 C(13) Bbb -0.0048 -0.641 -0.229 -0.214 0.1994 -0.5204 0.8303 Bcc 0.0106 1.423 0.508 0.475 0.9797 0.0885 -0.1799 Baa -0.0035 -1.855 -0.662 -0.619 0.3736 0.5237 0.7656 10 H(1) Bbb -0.0029 -1.552 -0.554 -0.518 -0.3124 0.8482 -0.4278 Bcc 0.0064 3.407 1.216 1.136 0.8734 0.0793 -0.4805 Baa -0.0101 -5.399 -1.926 -1.801 -0.0451 0.3341 0.9415 11 H(1) Bbb -0.0071 -3.811 -1.360 -1.271 -0.3279 0.8852 -0.3299 Bcc 0.0173 9.209 3.286 3.072 0.9436 0.3236 -0.0696 Baa -0.0023 -0.315 -0.112 -0.105 -0.0680 -0.0537 0.9962 12 C(13) Bbb -0.0023 -0.305 -0.109 -0.102 -0.2119 0.9765 0.0382 Bcc 0.0046 0.620 0.221 0.207 0.9749 0.2085 0.0778 Baa -0.0016 -0.832 -0.297 -0.278 -0.2462 0.9612 0.1242 13 H(1) Bbb -0.0015 -0.807 -0.288 -0.269 -0.2427 -0.1853 0.9522 Bcc 0.0031 1.639 0.585 0.547 0.9383 0.2043 0.2789 Baa -0.0012 -0.629 -0.224 -0.210 0.0556 -0.2239 0.9730 14 H(1) Bbb -0.0010 -0.509 -0.181 -0.170 -0.0274 0.9738 0.2256 Bcc 0.0021 1.138 0.406 0.379 0.9981 0.0392 -0.0480 Baa -0.0013 -0.708 -0.253 -0.236 -0.0697 0.3024 0.9506 15 H(1) Bbb -0.0011 -0.584 -0.208 -0.195 -0.3775 0.8741 -0.3057 Bcc 0.0024 1.292 0.461 0.431 0.9234 0.3802 -0.0533 Baa -0.8686 62.854 22.428 20.966 0.1757 -0.6525 0.7371 16 O(17) Bbb -0.7822 56.602 20.197 18.880 0.6132 -0.5132 -0.6005 Bcc 1.6509 -119.456 -42.625 -39.846 0.7701 0.5575 0.3100 Baa -1.5259 110.411 39.397 36.829 -0.4422 0.8190 -0.3657 17 O(17) Bbb -1.4828 107.295 38.285 35.790 -0.4481 0.1515 0.8811 Bcc 3.0087 -217.706 -77.683 -72.619 0.7770 0.5535 0.3000 Baa -0.0136 0.983 0.351 0.328 0.2833 0.4043 0.8696 18 O(17) Bbb -0.0099 0.718 0.256 0.240 0.0200 0.9041 -0.4268 Bcc 0.0235 -1.701 -0.607 -0.567 0.9588 -0.1383 -0.2481 Baa -0.0026 0.191 0.068 0.064 0.4164 0.6956 -0.5855 19 O(17) Bbb -0.0012 0.084 0.030 0.028 0.3796 0.4521 0.8071 Bcc 0.0038 -0.274 -0.098 -0.091 0.8261 -0.5584 -0.0758 Baa -0.0009 -0.507 -0.181 -0.169 0.3762 0.7008 0.6061 20 H(1) Bbb -0.0009 -0.483 -0.173 -0.161 -0.4002 -0.4670 0.7885 Bcc 0.0019 0.990 0.353 0.330 0.8356 -0.5392 0.1048 --------------------------------------------------------------------------------- 1\1\GINC-NODE235\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\14-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.727702 2119,2.4625359712,-0.6573130018\C,-1.3614532391,1.8230351274,-0.047917 4945\H,-1.2149363959,2.0958305013,0.9962212313\H,-2.4018409487,1.99590 892,-0.3179851206\C,-1.0064280209,0.3731587215,-0.2852062325\H,-1.2028 323129,0.0765946969,-1.3151231755\C,0.4267093877,-0.0180020147,0.10647 47726\H,0.5373271595,0.0825455077,1.1897542603\C,0.7953965483,-1.42583 29029,-0.3361184989\H,0.8294406066,-1.442351039,-1.4280484576\H,-0.009 3917763,-2.0992264211,-0.0429039116\C,2.1188390135,-1.903876588,0.2443 916275\H,2.0802303956,-1.9288026317,1.3346827284\H,2.938292987,-1.2502 737576,-0.052708056\H,2.351200422,-2.9099415103,-0.1021920832\O,-1.909 2816092,-0.4146640742,0.5460009975\O,-2.3971023882,-1.4535629012,-0.06 68916547\O,1.364367392,0.8455525053,-0.5283371292\O,1.5526137841,2.013 9215856,0.2666264995\H,2.4524152067,1.8780033038,0.580342699\\Version= EM64L-G09RevD.01\State=2-A\HF=-497.8606824\S2=0.754701\S2-1=0.\S2A=0.7 50014\RMSD=3.217e-09\RMSF=1.767e-05\Dipole=0.9449489,0.324659,0.178428 5\Quadrupole=-0.0689477,-0.6471434,0.7160911,-3.0911085,3.1055255,1.23 46635\PG=C01 [X(C5H11O4)]\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 2 days 21 hours 1 minutes 43.1 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 20:16:31 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-16ooh-p05.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.7277022119,2.4625359712,-0.6573130018 C,0,-1.3614532391,1.8230351274,-0.0479174945 H,0,-1.2149363959,2.0958305013,0.9962212313 H,0,-2.4018409487,1.99590892,-0.3179851206 C,0,-1.0064280209,0.3731587215,-0.2852062325 H,0,-1.2028323129,0.0765946969,-1.3151231755 C,0,0.4267093877,-0.0180020147,0.1064747726 H,0,0.5373271595,0.0825455077,1.1897542603 C,0,0.7953965483,-1.4258329029,-0.3361184989 H,0,0.8294406066,-1.442351039,-1.4280484576 H,0,-0.0093917763,-2.0992264211,-0.0429039116 C,0,2.1188390135,-1.903876588,0.2443916275 H,0,2.0802303956,-1.9288026317,1.3346827284 H,0,2.938292987,-1.2502737576,-0.052708056 H,0,2.351200422,-2.9099415103,-0.1021920832 O,0,-1.9092816092,-0.4146640742,0.5460009975 O,0,-2.3971023882,-1.4535629012,-0.0668916547 O,0,1.364367392,0.8455525053,-0.5283371292 O,0,1.5526137841,2.0139215856,0.2666264995 H,0,2.4524152067,1.8780033038,0.580342699 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5115 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5363 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4583 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0935 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5211 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.424 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0926 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5222 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0913 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0895 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0892 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3011 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4257 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9626 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.1577 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.9424 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.8361 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.0637 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.0505 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.7458 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.5393 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 115.0446 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 106.458 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.8663 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 106.2673 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 107.1373 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.8749 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.803 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 110.2534 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.4148 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 108.6165 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 105.78 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.2 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.3416 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.9814 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.417 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.4446 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.2108 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 110.9433 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.1951 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.7458 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.2263 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.7207 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.8731 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 113.2647 calculate D2E/DX2 analytically ! ! A32 A(7,18,19) 109.5932 calculate D2E/DX2 analytically ! ! A33 A(18,19,20) 100.9205 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -63.5866 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 62.406 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -179.0932 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 176.8216 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -57.1859 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 61.3149 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 56.1583 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -177.8492 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -59.3484 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 65.3967 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -171.6723 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) -53.6657 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -167.7538 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -44.8228 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) 73.1839 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -52.7234 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 70.2076 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,18) -171.7858 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 136.5783 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 17.5663 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -99.8481 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 66.9464 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -48.0419 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -170.4496 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -170.9855 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 74.0262 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -48.3815 calculate D2E/DX2 analytically ! ! D28 D(18,7,9,10) -53.6535 calculate D2E/DX2 analytically ! ! D29 D(18,7,9,11) -168.6418 calculate D2E/DX2 analytically ! ! D30 D(18,7,9,12) 68.9505 calculate D2E/DX2 analytically ! ! D31 D(5,7,18,19) 86.1458 calculate D2E/DX2 analytically ! ! D32 D(8,7,18,19) -33.0739 calculate D2E/DX2 analytically ! ! D33 D(9,7,18,19) -151.608 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 60.9348 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -59.5697 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -179.4959 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -177.722 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 61.7735 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -58.1527 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -60.4219 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 179.0736 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 59.1474 calculate D2E/DX2 analytically ! ! D43 D(7,18,19,20) 110.3092 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 -0.727702 2.462536 -0.657313 2 6 0 -1.361453 1.823035 -0.047917 3 1 0 -1.214936 2.095831 0.996221 4 1 0 -2.401841 1.995909 -0.317985 5 6 0 -1.006428 0.373159 -0.285206 6 1 0 -1.202832 0.076595 -1.315123 7 6 0 0.426709 -0.018002 0.106475 8 1 0 0.537327 0.082546 1.189754 9 6 0 0.795397 -1.425833 -0.336118 10 1 0 0.829441 -1.442351 -1.428048 11 1 0 -0.009392 -2.099226 -0.042904 12 6 0 2.118839 -1.903877 0.244392 13 1 0 2.080230 -1.928803 1.334683 14 1 0 2.938293 -1.250274 -0.052708 15 1 0 2.351200 -2.909942 -0.102192 16 8 0 -1.909282 -0.414664 0.546001 17 8 0 -2.397102 -1.453563 -0.066892 18 8 0 1.364367 0.845553 -0.528337 19 8 0 1.552614 2.013922 0.266626 20 1 0 2.452415 1.878003 0.580343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087182 0.000000 3 H 1.762398 1.089087 0.000000 4 H 1.770770 1.088682 1.773659 0.000000 5 C 2.140479 1.511453 2.157112 2.140460 0.000000 6 H 2.520154 2.163568 3.069165 2.472989 1.089612 7 C 2.840617 2.571144 2.820450 3.498100 1.536328 8 H 3.267463 2.857709 2.676042 3.817453 2.154796 9 C 4.188366 3.910269 4.268335 4.683052 2.546671 10 H 4.273976 4.167436 4.751346 4.847170 2.823575 11 H 4.658663 4.148763 4.486828 4.750749 2.676841 12 C 5.289747 5.107617 5.260890 5.996761 3.902904 13 H 5.579999 5.275704 5.212519 6.182527 4.177383 14 H 5.252621 5.285174 5.435621 6.255006 4.272050 15 H 6.217018 6.015631 6.243524 6.834130 4.699565 16 O 3.335022 2.379108 2.643368 2.607671 1.458326 17 O 4.297828 3.436426 3.889205 3.458602 2.306198 18 O 2.647268 2.935366 3.246580 3.943589 2.429597 19 O 2.500952 2.937203 2.863276 3.997475 3.089550 20 H 3.462169 3.865660 3.697279 4.938086 3.870055 6 7 8 9 10 6 H 0.000000 7 C 2.164554 0.000000 8 H 3.050017 1.093545 0.000000 9 C 2.684894 1.521120 2.161040 0.000000 10 H 2.539701 2.132070 3.043605 1.092585 0.000000 11 H 2.788734 2.131664 2.564854 1.089549 1.747498 12 C 4.169874 2.537488 2.709384 1.522175 2.161622 13 H 4.671359 2.809588 2.539109 2.166876 3.071448 14 H 4.528045 2.802122 3.014093 2.168674 2.525017 15 H 4.798098 3.480017 3.730180 2.162828 2.495490 16 O 2.050412 2.409850 2.578280 3.019252 3.528967 17 O 2.307758 3.172508 3.542551 3.203951 3.501921 18 O 2.792999 1.424049 2.053780 2.349440 2.515975 19 O 3.721243 2.328524 2.369216 3.573316 3.916724 20 H 4.494296 2.814760 2.694924 3.808011 4.206238 11 12 13 14 15 11 H 0.000000 12 C 2.156401 0.000000 13 H 2.508647 1.091259 0.000000 14 H 3.067517 1.089481 1.766784 0.000000 15 H 2.496632 1.089164 1.760871 1.761143 0.000000 16 O 2.606557 4.305169 4.339452 4.955368 4.979786 17 O 2.473584 4.549001 4.715588 5.339286 4.966756 18 O 3.285511 2.953929 3.417653 2.663823 3.906299 19 O 4.410630 3.958566 4.118762 3.560485 5.001819 20 H 4.718823 3.811398 3.898631 3.228459 4.837408 16 17 18 19 20 16 O 0.000000 17 O 1.301122 0.000000 18 O 3.668668 4.432552 0.000000 19 O 4.238018 5.266397 1.425654 0.000000 20 H 4.927667 5.919127 1.865201 0.962566 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 0.731145 2.465038 0.650613 2 6 0 1.367112 1.822735 0.046496 3 1 0 1.225158 2.091376 -0.999348 4 1 0 2.406444 1.996145 0.320257 5 6 0 1.010287 0.374022 0.288151 6 1 0 1.202175 0.081528 1.320081 7 6 0 -0.421398 -0.017956 -0.107997 8 1 0 -0.527383 0.078261 -1.192133 9 6 0 -0.792729 -1.423785 0.338731 10 1 0 -0.831395 -1.435861 1.430565 11 1 0 0.012919 -2.098791 0.051649 12 6 0 -2.113971 -1.903469 -0.245428 13 1 0 -2.070770 -1.932833 -1.335436 14 1 0 -2.934312 -1.248230 0.045557 15 1 0 -2.348349 -2.907997 0.104242 16 8 0 1.916209 -0.417645 -0.536036 17 8 0 2.400863 -1.454313 0.083115 18 8 0 -1.361253 0.848664 0.519344 19 8 0 -1.545495 2.013904 -0.281132 20 1 0 -2.444038 1.877197 -0.598096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8113577 1.3362703 0.8253262 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 503.4413851080 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 = 503.4295234732 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p05.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 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.860682355 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 0.90354694D+02 **** Warning!!: The largest beta MO coefficient is 0.90477391D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.57D+01 1.60D+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= 8.24D+00 3.42D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.24D-01 1.06D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 9.78D-03 1.03D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.42D-04 1.21D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.40D-06 8.64D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.26D-08 9.61D-06. 40 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.22D-10 8.10D-07. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.15D-12 6.42D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.11D-14 9.70D-09. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.44D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 470 with 63 vectors. Isotropic polarizability for W= 0.000000 83.58 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 -- -19.37441 -19.32744 -19.32374 -19.32282 -10.35686 Alpha occ. eigenvalues -- -10.35617 -10.29422 -10.28570 -10.28132 -1.30864 Alpha occ. eigenvalues -- -1.25040 -1.03979 -0.99151 -0.88878 -0.85255 Alpha occ. eigenvalues -- -0.79276 -0.71546 -0.69764 -0.65433 -0.62756 Alpha occ. eigenvalues -- -0.60344 -0.58995 -0.56706 -0.54515 -0.53104 Alpha occ. eigenvalues -- -0.53016 -0.50163 -0.48671 -0.48448 -0.45495 Alpha occ. eigenvalues -- -0.44854 -0.43715 -0.42875 -0.40856 -0.37792 Alpha occ. eigenvalues -- -0.36766 -0.35367 Alpha virt. eigenvalues -- 0.02708 0.03490 0.03777 0.04231 0.05408 Alpha virt. eigenvalues -- 0.05508 0.05943 0.06248 0.07175 0.07863 Alpha virt. eigenvalues -- 0.08028 0.09370 0.09843 0.10821 0.11022 Alpha virt. eigenvalues -- 0.11784 0.12130 0.12722 0.12870 0.13069 Alpha virt. eigenvalues -- 0.13509 0.13917 0.14468 0.14684 0.15231 Alpha virt. eigenvalues -- 0.16039 0.16428 0.16691 0.17605 0.17702 Alpha virt. eigenvalues -- 0.18284 0.18701 0.19677 0.19921 0.20489 Alpha virt. eigenvalues -- 0.21501 0.21854 0.22338 0.22905 0.23409 Alpha virt. eigenvalues -- 0.23865 0.23989 0.24270 0.24655 0.25103 Alpha virt. eigenvalues -- 0.25401 0.25994 0.26859 0.27460 0.27534 Alpha virt. eigenvalues -- 0.28652 0.29224 0.29796 0.29882 0.30485 Alpha virt. eigenvalues -- 0.31046 0.31908 0.32239 0.32590 0.33117 Alpha virt. eigenvalues -- 0.33607 0.34245 0.34290 0.34954 0.36171 Alpha virt. eigenvalues -- 0.36286 0.36867 0.37655 0.37906 0.38288 Alpha virt. eigenvalues -- 0.38767 0.39115 0.39397 0.39517 0.39989 Alpha virt. eigenvalues -- 0.40805 0.41077 0.41431 0.41626 0.42654 Alpha virt. eigenvalues -- 0.43274 0.43504 0.43579 0.44031 0.44690 Alpha virt. eigenvalues -- 0.44975 0.45196 0.46386 0.46943 0.47125 Alpha virt. eigenvalues -- 0.47233 0.47766 0.48491 0.48859 0.49911 Alpha virt. eigenvalues -- 0.50772 0.51016 0.51371 0.52125 0.52803 Alpha virt. eigenvalues -- 0.52961 0.54226 0.54753 0.55408 0.55760 Alpha virt. eigenvalues -- 0.56369 0.56497 0.56987 0.57278 0.57998 Alpha virt. eigenvalues -- 0.58174 0.59065 0.59725 0.60134 0.61114 Alpha virt. eigenvalues -- 0.61366 0.62220 0.63769 0.64390 0.64971 Alpha virt. eigenvalues -- 0.65429 0.66578 0.67379 0.67886 0.70283 Alpha virt. eigenvalues -- 0.70399 0.71259 0.72611 0.73147 0.73330 Alpha virt. eigenvalues -- 0.74351 0.74943 0.75384 0.76004 0.76311 Alpha virt. eigenvalues -- 0.76629 0.77653 0.78329 0.78967 0.79632 Alpha virt. eigenvalues -- 0.80917 0.81060 0.81438 0.81999 0.82608 Alpha virt. eigenvalues -- 0.83114 0.83993 0.84813 0.85981 0.86412 Alpha virt. eigenvalues -- 0.87157 0.87417 0.87855 0.88675 0.88769 Alpha virt. eigenvalues -- 0.89567 0.90175 0.90230 0.91591 0.92274 Alpha virt. eigenvalues -- 0.92594 0.93114 0.93619 0.93842 0.94393 Alpha virt. eigenvalues -- 0.95202 0.95567 0.96787 0.97467 0.97871 Alpha virt. eigenvalues -- 0.98401 0.99696 0.99995 1.00447 1.01345 Alpha virt. eigenvalues -- 1.01854 1.02354 1.03440 1.03702 1.04486 Alpha virt. eigenvalues -- 1.05104 1.05604 1.06654 1.06755 1.07628 Alpha virt. eigenvalues -- 1.08210 1.09056 1.09456 1.10009 1.11479 Alpha virt. eigenvalues -- 1.12085 1.12728 1.13970 1.14135 1.14479 Alpha virt. eigenvalues -- 1.15397 1.16293 1.16699 1.17477 1.18240 Alpha virt. eigenvalues -- 1.19326 1.19857 1.20850 1.21047 1.21499 Alpha virt. eigenvalues -- 1.22296 1.22609 1.23467 1.24477 1.24641 Alpha virt. eigenvalues -- 1.26395 1.27293 1.28007 1.28956 1.29898 Alpha virt. eigenvalues -- 1.30439 1.31559 1.32253 1.33019 1.33683 Alpha virt. eigenvalues -- 1.35542 1.35782 1.36362 1.37230 1.37696 Alpha virt. eigenvalues -- 1.39118 1.39385 1.39969 1.40885 1.41767 Alpha virt. eigenvalues -- 1.42331 1.43211 1.44573 1.44973 1.45739 Alpha virt. eigenvalues -- 1.46536 1.48374 1.49066 1.50386 1.50963 Alpha virt. eigenvalues -- 1.51527 1.51989 1.52822 1.53119 1.54079 Alpha virt. eigenvalues -- 1.54694 1.55425 1.55703 1.56267 1.57579 Alpha virt. eigenvalues -- 1.58026 1.58374 1.59103 1.59596 1.60003 Alpha virt. eigenvalues -- 1.61163 1.62346 1.62921 1.63444 1.63976 Alpha virt. eigenvalues -- 1.65005 1.65667 1.66004 1.67542 1.67940 Alpha virt. eigenvalues -- 1.68770 1.69436 1.70134 1.71614 1.72386 Alpha virt. eigenvalues -- 1.73525 1.74543 1.74699 1.75803 1.76649 Alpha virt. eigenvalues -- 1.77027 1.78094 1.78957 1.79673 1.81430 Alpha virt. eigenvalues -- 1.81872 1.82591 1.83420 1.84152 1.84387 Alpha virt. eigenvalues -- 1.85589 1.86295 1.86970 1.87647 1.89036 Alpha virt. eigenvalues -- 1.91023 1.91396 1.92358 1.92848 1.94645 Alpha virt. eigenvalues -- 1.95633 1.96459 1.97566 1.98434 2.00264 Alpha virt. eigenvalues -- 2.01171 2.01634 2.02635 2.04720 2.05426 Alpha virt. eigenvalues -- 2.06489 2.07903 2.08470 2.09527 2.10544 Alpha virt. eigenvalues -- 2.12539 2.12918 2.13327 2.13811 2.15216 Alpha virt. eigenvalues -- 2.15891 2.16329 2.16393 2.18284 2.19270 Alpha virt. eigenvalues -- 2.20261 2.21039 2.22168 2.23507 2.24539 Alpha virt. eigenvalues -- 2.25390 2.26123 2.27889 2.28441 2.29095 Alpha virt. eigenvalues -- 2.31153 2.31994 2.34608 2.36018 2.36666 Alpha virt. eigenvalues -- 2.38002 2.39104 2.40051 2.41660 2.42646 Alpha virt. eigenvalues -- 2.43393 2.43717 2.46830 2.48757 2.49914 Alpha virt. eigenvalues -- 2.50963 2.51326 2.52997 2.53663 2.55403 Alpha virt. eigenvalues -- 2.56437 2.58564 2.59867 2.61759 2.61997 Alpha virt. eigenvalues -- 2.64339 2.66988 2.69085 2.70976 2.71606 Alpha virt. eigenvalues -- 2.72667 2.75414 2.76520 2.79749 2.80573 Alpha virt. eigenvalues -- 2.82879 2.83684 2.85764 2.86487 2.89955 Alpha virt. eigenvalues -- 2.91468 2.92980 2.95730 2.97713 3.00076 Alpha virt. eigenvalues -- 3.03098 3.03464 3.05316 3.06381 3.10286 Alpha virt. eigenvalues -- 3.12858 3.14130 3.15783 3.18882 3.21543 Alpha virt. eigenvalues -- 3.22946 3.23341 3.25579 3.27438 3.28288 Alpha virt. eigenvalues -- 3.30456 3.32606 3.33849 3.34272 3.34767 Alpha virt. eigenvalues -- 3.36066 3.38057 3.40593 3.41858 3.42467 Alpha virt. eigenvalues -- 3.43625 3.46361 3.47103 3.48210 3.48799 Alpha virt. eigenvalues -- 3.49251 3.51079 3.52171 3.54617 3.54977 Alpha virt. eigenvalues -- 3.55533 3.56593 3.58602 3.60022 3.60269 Alpha virt. eigenvalues -- 3.61791 3.62277 3.65046 3.65305 3.66426 Alpha virt. eigenvalues -- 3.68735 3.69959 3.70634 3.73016 3.73203 Alpha virt. eigenvalues -- 3.75005 3.75325 3.76028 3.77145 3.80560 Alpha virt. eigenvalues -- 3.80710 3.81922 3.84410 3.84902 3.87967 Alpha virt. eigenvalues -- 3.89564 3.89802 3.90373 3.92075 3.95310 Alpha virt. eigenvalues -- 3.95942 3.96771 3.98117 4.01409 4.01974 Alpha virt. eigenvalues -- 4.03646 4.04237 4.05097 4.06042 4.07682 Alpha virt. eigenvalues -- 4.09548 4.10083 4.10692 4.11626 4.12971 Alpha virt. eigenvalues -- 4.13843 4.14735 4.17653 4.19335 4.19580 Alpha virt. eigenvalues -- 4.20277 4.21740 4.23480 4.24395 4.26402 Alpha virt. eigenvalues -- 4.28157 4.30373 4.32966 4.34037 4.34298 Alpha virt. eigenvalues -- 4.35712 4.36679 4.36886 4.40633 4.40771 Alpha virt. eigenvalues -- 4.43406 4.43860 4.46562 4.47547 4.48263 Alpha virt. eigenvalues -- 4.50517 4.51683 4.53920 4.56681 4.57671 Alpha virt. eigenvalues -- 4.59553 4.60035 4.60784 4.62240 4.63779 Alpha virt. eigenvalues -- 4.64762 4.66568 4.67851 4.68610 4.69627 Alpha virt. eigenvalues -- 4.71331 4.72824 4.74502 4.76231 4.79950 Alpha virt. eigenvalues -- 4.81271 4.83245 4.85802 4.87858 4.90353 Alpha virt. eigenvalues -- 4.92115 4.93489 4.94944 4.96948 4.98172 Alpha virt. eigenvalues -- 4.98866 5.00546 5.01405 5.02755 5.04473 Alpha virt. eigenvalues -- 5.06029 5.06862 5.08319 5.08697 5.12442 Alpha virt. eigenvalues -- 5.13149 5.16185 5.17147 5.17436 5.19482 Alpha virt. eigenvalues -- 5.21530 5.21860 5.23624 5.24161 5.26774 Alpha virt. eigenvalues -- 5.27883 5.29520 5.31002 5.34670 5.35640 Alpha virt. eigenvalues -- 5.40273 5.41718 5.44340 5.47424 5.48500 Alpha virt. eigenvalues -- 5.51318 5.52633 5.54864 5.55995 5.58000 Alpha virt. eigenvalues -- 5.62403 5.64130 5.67808 5.68655 5.71474 Alpha virt. eigenvalues -- 5.76481 5.78231 5.81889 5.85242 5.87749 Alpha virt. eigenvalues -- 5.90822 5.91781 5.94343 5.97159 5.98449 Alpha virt. eigenvalues -- 5.98991 6.03023 6.06644 6.07462 6.11193 Alpha virt. eigenvalues -- 6.18214 6.20133 6.22399 6.23977 6.27149 Alpha virt. eigenvalues -- 6.30292 6.33550 6.37778 6.39357 6.43639 Alpha virt. eigenvalues -- 6.44898 6.47636 6.49348 6.53772 6.55118 Alpha virt. eigenvalues -- 6.56586 6.58237 6.61440 6.63401 6.64665 Alpha virt. eigenvalues -- 6.66252 6.69327 6.71625 6.72587 6.76219 Alpha virt. eigenvalues -- 6.80775 6.81831 6.83421 6.88534 6.91936 Alpha virt. eigenvalues -- 6.92915 6.96812 6.99443 7.00137 7.02871 Alpha virt. eigenvalues -- 7.06449 7.10732 7.13001 7.15602 7.19438 Alpha virt. eigenvalues -- 7.21529 7.23787 7.26385 7.27663 7.34964 Alpha virt. eigenvalues -- 7.40198 7.48076 7.51779 7.63227 7.72058 Alpha virt. eigenvalues -- 7.81255 7.86779 7.90386 8.23055 8.31626 Alpha virt. eigenvalues -- 8.35472 13.54552 15.10340 15.44903 15.72494 Alpha virt. eigenvalues -- 17.32368 17.55186 17.80280 18.15503 19.13148 Beta occ. eigenvalues -- -19.36537 -19.32733 -19.32374 -19.30607 -10.35715 Beta occ. eigenvalues -- -10.35589 -10.29421 -10.28557 -10.28130 -1.28020 Beta occ. eigenvalues -- -1.25018 -1.03864 -0.96485 -0.88660 -0.83891 Beta occ. eigenvalues -- -0.79145 -0.71150 -0.69624 -0.65160 -0.61669 Beta occ. eigenvalues -- -0.58307 -0.57514 -0.55623 -0.53935 -0.53001 Beta occ. eigenvalues -- -0.50553 -0.49489 -0.48460 -0.47102 -0.45355 Beta occ. eigenvalues -- -0.44636 -0.43478 -0.42799 -0.40094 -0.36921 Beta occ. eigenvalues -- -0.34714 Beta virt. eigenvalues -- -0.03182 0.02710 0.03499 0.03799 0.04230 Beta virt. eigenvalues -- 0.05442 0.05522 0.05958 0.06292 0.07227 Beta virt. eigenvalues -- 0.07874 0.08038 0.09396 0.09864 0.10832 Beta virt. eigenvalues -- 0.11053 0.11795 0.12219 0.12831 0.12964 Beta virt. eigenvalues -- 0.13092 0.13530 0.14016 0.14504 0.14702 Beta virt. eigenvalues -- 0.15370 0.16107 0.16551 0.16861 0.17616 Beta virt. eigenvalues -- 0.17834 0.18324 0.18740 0.19694 0.19932 Beta virt. eigenvalues -- 0.20534 0.21623 0.21948 0.22587 0.23057 Beta virt. eigenvalues -- 0.23843 0.23933 0.24054 0.24325 0.24707 Beta virt. eigenvalues -- 0.25176 0.25615 0.26088 0.26923 0.27516 Beta virt. eigenvalues -- 0.27655 0.28662 0.29259 0.29844 0.30030 Beta virt. eigenvalues -- 0.30495 0.31418 0.31937 0.32306 0.32612 Beta virt. eigenvalues -- 0.33165 0.33647 0.34278 0.34356 0.34973 Beta virt. eigenvalues -- 0.36222 0.36368 0.36953 0.37666 0.37951 Beta virt. eigenvalues -- 0.38422 0.38801 0.39169 0.39419 0.39545 Beta virt. eigenvalues -- 0.40003 0.40817 0.41114 0.41460 0.41672 Beta virt. eigenvalues -- 0.42692 0.43294 0.43526 0.43593 0.44075 Beta virt. eigenvalues -- 0.44713 0.44977 0.45223 0.46419 0.46959 Beta virt. eigenvalues -- 0.47158 0.47263 0.47795 0.48508 0.48900 Beta virt. eigenvalues -- 0.49966 0.50810 0.51076 0.51402 0.52163 Beta virt. eigenvalues -- 0.52815 0.52983 0.54245 0.54771 0.55440 Beta virt. eigenvalues -- 0.55766 0.56412 0.56559 0.56990 0.57335 Beta virt. eigenvalues -- 0.58029 0.58228 0.59085 0.59770 0.60224 Beta virt. eigenvalues -- 0.61236 0.61480 0.62245 0.63861 0.64425 Beta virt. eigenvalues -- 0.65122 0.65581 0.66607 0.67424 0.67944 Beta virt. eigenvalues -- 0.70356 0.70432 0.71324 0.72635 0.73269 Beta virt. eigenvalues -- 0.73367 0.74447 0.74949 0.75421 0.76068 Beta virt. eigenvalues -- 0.76401 0.76692 0.77696 0.78365 0.79091 Beta virt. eigenvalues -- 0.79722 0.80984 0.81113 0.81524 0.82026 Beta virt. eigenvalues -- 0.82708 0.83184 0.84086 0.84980 0.86055 Beta virt. eigenvalues -- 0.86454 0.87264 0.87487 0.87984 0.88800 Beta virt. eigenvalues -- 0.88887 0.89612 0.90238 0.90285 0.91676 Beta virt. eigenvalues -- 0.92381 0.92652 0.93200 0.93671 0.93894 Beta virt. eigenvalues -- 0.94539 0.95292 0.95641 0.96930 0.97580 Beta virt. eigenvalues -- 0.97924 0.98461 0.99789 1.00029 1.00559 Beta virt. eigenvalues -- 1.01423 1.01930 1.02403 1.03490 1.03724 Beta virt. eigenvalues -- 1.04633 1.05155 1.05725 1.06743 1.06994 Beta virt. eigenvalues -- 1.07700 1.08314 1.09066 1.09527 1.10104 Beta virt. eigenvalues -- 1.11529 1.12110 1.12825 1.14003 1.14202 Beta virt. eigenvalues -- 1.14586 1.15452 1.16356 1.16755 1.17514 Beta virt. eigenvalues -- 1.18330 1.19355 1.19883 1.20903 1.21068 Beta virt. eigenvalues -- 1.21585 1.22341 1.22641 1.23563 1.24513 Beta virt. eigenvalues -- 1.24701 1.26433 1.27347 1.28093 1.28987 Beta virt. eigenvalues -- 1.29975 1.30489 1.31697 1.32337 1.33067 Beta virt. eigenvalues -- 1.33701 1.35649 1.35846 1.36434 1.37339 Beta virt. eigenvalues -- 1.37720 1.39150 1.39478 1.40050 1.40951 Beta virt. eigenvalues -- 1.41886 1.42377 1.43310 1.44639 1.45137 Beta virt. eigenvalues -- 1.45873 1.46591 1.48506 1.49195 1.50506 Beta virt. eigenvalues -- 1.51044 1.51589 1.52128 1.52935 1.53169 Beta virt. eigenvalues -- 1.54165 1.54790 1.55422 1.55749 1.56323 Beta virt. eigenvalues -- 1.57651 1.58052 1.58430 1.59212 1.59678 Beta virt. eigenvalues -- 1.60095 1.61234 1.62394 1.62966 1.63518 Beta virt. eigenvalues -- 1.64006 1.65138 1.65706 1.66093 1.67588 Beta virt. eigenvalues -- 1.68039 1.68847 1.69464 1.70192 1.71710 Beta virt. eigenvalues -- 1.72441 1.73557 1.74573 1.74728 1.75907 Beta virt. eigenvalues -- 1.76730 1.77176 1.78202 1.79049 1.79726 Beta virt. eigenvalues -- 1.81521 1.81947 1.82624 1.83496 1.84217 Beta virt. eigenvalues -- 1.84478 1.85719 1.86321 1.87019 1.87703 Beta virt. eigenvalues -- 1.89133 1.91113 1.91464 1.92587 1.92942 Beta virt. eigenvalues -- 1.94737 1.95747 1.96533 1.97687 1.98514 Beta virt. eigenvalues -- 2.00443 2.01328 2.01910 2.02723 2.04902 Beta virt. eigenvalues -- 2.05742 2.06647 2.08103 2.08878 2.09765 Beta virt. eigenvalues -- 2.10923 2.12614 2.13128 2.13558 2.13985 Beta virt. eigenvalues -- 2.15425 2.16200 2.16643 2.16667 2.18588 Beta virt. eigenvalues -- 2.19821 2.20644 2.21315 2.22501 2.23650 Beta virt. eigenvalues -- 2.25011 2.26119 2.26553 2.28092 2.28683 Beta virt. eigenvalues -- 2.29354 2.31286 2.32364 2.34929 2.36319 Beta virt. eigenvalues -- 2.37136 2.38173 2.39361 2.40365 2.41928 Beta virt. eigenvalues -- 2.42903 2.43822 2.44173 2.47088 2.48905 Beta virt. eigenvalues -- 2.50100 2.51258 2.51514 2.53229 2.53893 Beta virt. eigenvalues -- 2.55588 2.56666 2.58863 2.60309 2.62052 Beta virt. eigenvalues -- 2.62237 2.64553 2.67245 2.69192 2.71180 Beta virt. eigenvalues -- 2.71735 2.72983 2.75688 2.76675 2.79967 Beta virt. eigenvalues -- 2.80773 2.83087 2.83998 2.86138 2.86673 Beta virt. eigenvalues -- 2.90240 2.91700 2.93141 2.95887 2.97955 Beta virt. eigenvalues -- 3.00508 3.03341 3.03976 3.05552 3.06515 Beta virt. eigenvalues -- 3.10418 3.12962 3.14296 3.15861 3.19003 Beta virt. eigenvalues -- 3.21865 3.23062 3.23597 3.25629 3.27491 Beta virt. eigenvalues -- 3.28600 3.31613 3.32984 3.33967 3.34384 Beta virt. eigenvalues -- 3.34958 3.36250 3.38255 3.40871 3.41969 Beta virt. eigenvalues -- 3.42550 3.43712 3.46425 3.47196 3.48256 Beta virt. eigenvalues -- 3.48894 3.49295 3.51225 3.52224 3.54695 Beta virt. eigenvalues -- 3.55064 3.55635 3.56629 3.58631 3.60231 Beta virt. eigenvalues -- 3.60314 3.61845 3.62315 3.65144 3.65348 Beta virt. eigenvalues -- 3.66518 3.68761 3.70002 3.70745 3.73099 Beta virt. eigenvalues -- 3.73252 3.75052 3.75411 3.76083 3.77174 Beta virt. eigenvalues -- 3.80632 3.80789 3.81946 3.84525 3.84947 Beta virt. eigenvalues -- 3.87992 3.89605 3.89885 3.90418 3.92127 Beta virt. eigenvalues -- 3.95357 3.95990 3.96820 3.98179 4.01470 Beta virt. eigenvalues -- 4.02019 4.03687 4.04332 4.05143 4.06149 Beta virt. eigenvalues -- 4.07761 4.09584 4.10124 4.10766 4.11810 Beta virt. eigenvalues -- 4.13123 4.13977 4.14794 4.17767 4.19446 Beta virt. eigenvalues -- 4.19843 4.20359 4.21807 4.23582 4.24480 Beta virt. eigenvalues -- 4.26455 4.28264 4.30425 4.33084 4.34071 Beta virt. eigenvalues -- 4.34449 4.36005 4.36902 4.37110 4.40707 Beta virt. eigenvalues -- 4.41173 4.43668 4.44457 4.46632 4.47598 Beta virt. eigenvalues -- 4.48936 4.50728 4.51799 4.54349 4.56863 Beta virt. eigenvalues -- 4.57771 4.59662 4.60220 4.61101 4.62738 Beta virt. eigenvalues -- 4.63905 4.65283 4.66873 4.68161 4.69415 Beta virt. eigenvalues -- 4.69818 4.71562 4.72922 4.74637 4.76552 Beta virt. eigenvalues -- 4.80480 4.81361 4.83396 4.85886 4.87899 Beta virt. eigenvalues -- 4.90463 4.92237 4.94053 4.95050 4.97008 Beta virt. eigenvalues -- 4.98238 4.98912 5.00696 5.01466 5.02973 Beta virt. eigenvalues -- 5.04630 5.06155 5.06891 5.08372 5.08839 Beta virt. eigenvalues -- 5.12532 5.13235 5.16260 5.17162 5.17509 Beta virt. eigenvalues -- 5.19576 5.21558 5.21954 5.23639 5.24193 Beta virt. eigenvalues -- 5.26812 5.27936 5.29667 5.31080 5.34748 Beta virt. eigenvalues -- 5.35700 5.40318 5.41739 5.44377 5.47459 Beta virt. eigenvalues -- 5.48645 5.51434 5.52704 5.54930 5.56080 Beta virt. eigenvalues -- 5.58056 5.62448 5.64206 5.67910 5.68734 Beta virt. eigenvalues -- 5.71892 5.76691 5.78265 5.82192 5.85701 Beta virt. eigenvalues -- 5.87821 5.90920 5.92450 5.94662 5.98367 Beta virt. eigenvalues -- 5.98830 5.99200 6.03511 6.07107 6.07946 Beta virt. eigenvalues -- 6.11430 6.18385 6.21640 6.24050 6.24636 Beta virt. eigenvalues -- 6.29800 6.31369 6.35526 6.38939 6.39944 Beta virt. eigenvalues -- 6.44551 6.45627 6.48406 6.49646 6.54085 Beta virt. eigenvalues -- 6.55435 6.57970 6.59395 6.63142 6.64775 Beta virt. eigenvalues -- 6.65344 6.67161 6.69833 6.72132 6.74714 Beta virt. eigenvalues -- 6.76405 6.81407 6.86117 6.87708 6.89314 Beta virt. eigenvalues -- 6.92845 6.93543 6.98777 7.00031 7.01629 Beta virt. eigenvalues -- 7.03123 7.08373 7.10938 7.13736 7.17583 Beta virt. eigenvalues -- 7.22057 7.22761 7.24957 7.26726 7.30159 Beta virt. eigenvalues -- 7.35010 7.41967 7.49207 7.53473 7.63472 Beta virt. eigenvalues -- 7.72114 7.81561 7.87397 7.91677 8.23084 Beta virt. eigenvalues -- 8.32354 8.35761 13.57327 15.10860 15.45622 Beta virt. eigenvalues -- 15.72682 17.32374 17.55194 17.80303 18.15514 Beta virt. eigenvalues -- 19.13169 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.328482 0.309914 -0.010293 -0.002897 0.013412 0.006838 2 C 0.309914 6.344978 0.392561 0.514901 -0.283124 -0.129443 3 H -0.010293 0.392561 0.430484 -0.024048 -0.025137 -0.011248 4 H -0.002897 0.514901 -0.024048 0.454369 -0.085536 -0.034264 5 C 0.013412 -0.283124 -0.025137 -0.085536 6.064771 0.415305 6 H 0.006838 -0.129443 -0.011248 -0.034264 0.415305 0.608118 7 C 0.008987 0.014093 -0.040749 0.012874 -0.333441 -0.118453 8 H 0.002781 -0.051771 -0.025682 -0.004583 -0.060093 0.004984 9 C -0.000044 -0.007590 0.005571 -0.001735 0.055242 -0.004280 10 H -0.000356 0.003140 0.000594 0.000637 -0.012389 -0.025914 11 H -0.001566 0.004804 0.002895 -0.000797 0.035746 0.009880 12 C 0.001788 -0.004969 -0.000078 -0.000823 -0.047110 0.001339 13 H -0.000128 -0.000520 0.000235 0.000005 0.009715 0.001101 14 H 0.000086 0.000408 -0.000092 0.000002 0.002044 0.001842 15 H 0.000266 0.000209 0.000015 -0.000062 -0.005509 -0.001554 16 O -0.003715 0.027305 0.016309 0.019115 -0.084137 -0.110291 17 O -0.001226 -0.003233 -0.000085 -0.006322 -0.044148 -0.005336 18 O 0.015554 0.012257 0.000044 -0.004321 0.030734 0.011571 19 O -0.032499 -0.018322 0.007846 0.000631 0.054759 0.004490 20 H 0.003181 0.000104 0.001168 -0.000779 -0.017200 0.000342 7 8 9 10 11 12 1 H 0.008987 0.002781 -0.000044 -0.000356 -0.001566 0.001788 2 C 0.014093 -0.051771 -0.007590 0.003140 0.004804 -0.004969 3 H -0.040749 -0.025682 0.005571 0.000594 0.002895 -0.000078 4 H 0.012874 -0.004583 -0.001735 0.000637 -0.000797 -0.000823 5 C -0.333441 -0.060093 0.055242 -0.012389 0.035746 -0.047110 6 H -0.118453 0.004984 -0.004280 -0.025914 0.009880 0.001339 7 C 5.808787 0.260907 -0.188911 -0.081527 -0.035948 0.046583 8 H 0.260907 0.605828 -0.080374 0.009753 -0.021188 -0.000944 9 C -0.188911 -0.080374 5.921678 0.480178 0.403253 -0.068159 10 H -0.081527 0.009753 0.480178 0.514757 -0.042454 -0.034844 11 H -0.035948 -0.021188 0.403253 -0.042454 0.414254 -0.048949 12 C 0.046583 -0.000944 -0.068159 -0.034844 -0.048949 5.983625 13 H -0.000707 -0.011353 0.015599 -0.002417 -0.003517 0.380659 14 H -0.012991 -0.005113 0.019748 -0.014577 0.007163 0.370734 15 H 0.002507 0.000482 -0.047637 0.008822 -0.011896 0.436589 16 O 0.068928 0.039134 0.023679 0.005904 -0.030624 0.005957 17 O 0.009044 -0.007739 0.013864 -0.011971 -0.005993 -0.001468 18 O -0.088867 -0.068805 0.021013 0.018430 -0.002751 -0.012599 19 O -0.157847 0.039566 0.001849 0.002183 -0.004974 0.001696 20 H 0.005464 0.014389 -0.001340 -0.001928 0.000834 0.003390 13 14 15 16 17 18 1 H -0.000128 0.000086 0.000266 -0.003715 -0.001226 0.015554 2 C -0.000520 0.000408 0.000209 0.027305 -0.003233 0.012257 3 H 0.000235 -0.000092 0.000015 0.016309 -0.000085 0.000044 4 H 0.000005 0.000002 -0.000062 0.019115 -0.006322 -0.004321 5 C 0.009715 0.002044 -0.005509 -0.084137 -0.044148 0.030734 6 H 0.001101 0.001842 -0.001554 -0.110291 -0.005336 0.011571 7 C -0.000707 -0.012991 0.002507 0.068928 0.009044 -0.088867 8 H -0.011353 -0.005113 0.000482 0.039134 -0.007739 -0.068805 9 C 0.015599 0.019748 -0.047637 0.023679 0.013864 0.021013 10 H -0.002417 -0.014577 0.008822 0.005904 -0.011971 0.018430 11 H -0.003517 0.007163 -0.011896 -0.030624 -0.005993 -0.002751 12 C 0.380659 0.370734 0.436589 0.005957 -0.001468 -0.012599 13 H 0.366891 0.011140 -0.002372 -0.002405 0.000225 -0.001402 14 H 0.011140 0.366614 -0.018729 -0.000838 0.000287 -0.015225 15 H -0.002372 -0.018729 0.377121 0.001267 -0.000306 0.002580 16 O -0.002405 -0.000838 0.001267 8.570534 -0.309421 0.002405 17 O 0.000225 0.000287 -0.000306 -0.309421 8.756378 0.001265 18 O -0.001402 -0.015225 0.002580 0.002405 0.001265 8.764823 19 O -0.000229 -0.001091 0.000286 0.000813 -0.000629 -0.202545 20 H -0.001196 0.002143 -0.000066 0.000420 -0.000010 0.010495 19 20 1 H -0.032499 0.003181 2 C -0.018322 0.000104 3 H 0.007846 0.001168 4 H 0.000631 -0.000779 5 C 0.054759 -0.017200 6 H 0.004490 0.000342 7 C -0.157847 0.005464 8 H 0.039566 0.014389 9 C 0.001849 -0.001340 10 H 0.002183 -0.001928 11 H -0.004974 0.000834 12 C 0.001696 0.003390 13 H -0.000229 -0.001196 14 H -0.001091 0.002143 15 H 0.000286 -0.000066 16 O 0.000813 0.000420 17 O -0.000629 -0.000010 18 O -0.202545 0.010495 19 O 8.491628 0.103391 20 H 0.103391 0.746131 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003251 -0.007232 0.001891 -0.007416 0.011151 0.001732 2 C -0.007232 0.036732 -0.008061 0.028845 -0.042979 -0.013058 3 H 0.001891 -0.008061 -0.005754 0.000476 0.006929 -0.000031 4 H -0.007416 0.028845 0.000476 0.024200 -0.045671 -0.006354 5 C 0.011151 -0.042979 0.006929 -0.045671 0.039035 0.010591 6 H 0.001732 -0.013058 -0.000031 -0.006354 0.010591 0.010587 7 C -0.004304 0.024036 0.005156 0.004293 -0.010231 -0.000259 8 H 0.000668 -0.008240 0.001671 -0.003930 0.017567 0.003790 9 C 0.000520 -0.002800 -0.000608 -0.000924 0.001209 -0.000248 10 H -0.000073 -0.000955 -0.000008 -0.000209 0.006725 0.000980 11 H 0.000256 -0.002325 -0.000373 -0.000492 0.001654 -0.000558 12 C -0.000180 0.001084 0.000169 0.000382 -0.002408 0.000179 13 H 0.000026 0.000087 -0.000034 -0.000023 -0.002226 -0.000120 14 H 0.000000 0.000281 0.000021 0.000028 -0.002496 -0.000096 15 H -0.000037 0.000073 0.000023 0.000055 0.001143 0.000092 16 O -0.001935 0.009172 -0.001746 0.018058 -0.028719 -0.004592 17 O 0.000721 -0.004999 -0.000485 -0.005013 0.015201 -0.003196 18 O 0.001328 -0.004505 0.000157 -0.002620 0.002121 0.001450 19 O -0.000382 0.001454 -0.000292 0.000779 -0.002675 -0.000358 20 H 0.000031 -0.000305 -0.000060 -0.000036 0.000116 0.000019 7 8 9 10 11 12 1 H -0.004304 0.000668 0.000520 -0.000073 0.000256 -0.000180 2 C 0.024036 -0.008240 -0.002800 -0.000955 -0.002325 0.001084 3 H 0.005156 0.001671 -0.000608 -0.000008 -0.000373 0.000169 4 H 0.004293 -0.003930 -0.000924 -0.000209 -0.000492 0.000382 5 C -0.010231 0.017567 0.001209 0.006725 0.001654 -0.002408 6 H -0.000259 0.003790 -0.000248 0.000980 -0.000558 0.000179 7 C 0.092129 -0.055122 -0.013687 -0.009908 -0.005038 0.010145 8 H -0.055122 0.024434 0.008790 0.001192 0.005260 -0.009114 9 C -0.013687 0.008790 0.009462 0.000473 -0.002120 -0.001844 10 H -0.009908 0.001192 0.000473 0.003911 0.000874 -0.002833 11 H -0.005038 0.005260 -0.002120 0.000874 0.001099 -0.000930 12 C 0.010145 -0.009114 -0.001844 -0.002833 -0.000930 0.008345 13 H 0.001768 -0.001741 -0.000355 -0.000375 -0.000815 0.001682 14 H 0.000798 -0.002242 0.000501 -0.000783 -0.000720 0.001572 15 H 0.000529 -0.000035 0.000112 0.000308 0.000170 -0.001026 16 O -0.034656 0.015898 0.002212 0.000197 0.009277 -0.003784 17 O 0.015600 -0.007273 0.001464 -0.000757 -0.006723 0.001725 18 O -0.018684 0.011260 0.002739 0.001254 0.000850 -0.002417 19 O 0.005269 -0.001820 -0.000508 -0.000139 -0.000299 0.000637 20 H -0.000939 0.000906 -0.000052 0.000038 -0.000014 -0.000167 13 14 15 16 17 18 1 H 0.000026 0.000000 -0.000037 -0.001935 0.000721 0.001328 2 C 0.000087 0.000281 0.000073 0.009172 -0.004999 -0.004505 3 H -0.000034 0.000021 0.000023 -0.001746 -0.000485 0.000157 4 H -0.000023 0.000028 0.000055 0.018058 -0.005013 -0.002620 5 C -0.002226 -0.002496 0.001143 -0.028719 0.015201 0.002121 6 H -0.000120 -0.000096 0.000092 -0.004592 -0.003196 0.001450 7 C 0.001768 0.000798 0.000529 -0.034656 0.015600 -0.018684 8 H -0.001741 -0.002242 -0.000035 0.015898 -0.007273 0.011260 9 C -0.000355 0.000501 0.000112 0.002212 0.001464 0.002739 10 H -0.000375 -0.000783 0.000308 0.000197 -0.000757 0.001254 11 H -0.000815 -0.000720 0.000170 0.009277 -0.006723 0.000850 12 C 0.001682 0.001572 -0.001026 -0.003784 0.001725 -0.002417 13 H 0.001756 0.001860 -0.001165 -0.000738 0.000690 -0.000571 14 H 0.001860 0.003841 -0.001731 -0.000538 0.000353 -0.000902 15 H -0.001165 -0.001731 0.001582 -0.000179 0.000066 0.000159 16 O -0.000738 -0.000538 -0.000179 0.487351 -0.171623 0.002373 17 O 0.000690 0.000353 0.000066 -0.171623 0.865934 -0.000936 18 O -0.000571 -0.000902 0.000159 0.002373 -0.000936 0.011862 19 O 0.000129 0.000327 0.000016 -0.000414 0.000203 -0.001790 20 H -0.000018 -0.000079 -0.000005 0.000041 0.000015 0.000571 19 20 1 H -0.000382 0.000031 2 C 0.001454 -0.000305 3 H -0.000292 -0.000060 4 H 0.000779 -0.000036 5 C -0.002675 0.000116 6 H -0.000358 0.000019 7 C 0.005269 -0.000939 8 H -0.001820 0.000906 9 C -0.000508 -0.000052 10 H -0.000139 0.000038 11 H -0.000299 -0.000014 12 C 0.000637 -0.000167 13 H 0.000129 -0.000018 14 H 0.000327 -0.000079 15 H 0.000016 -0.000005 16 O -0.000414 0.000041 17 O 0.000203 0.000015 18 O -0.001790 0.000571 19 O 0.000226 -0.000312 20 H -0.000312 0.000220 Mulliken charges and spin densities: 1 2 1 H 0.361434 0.000017 2 C -1.125700 0.006305 3 H 0.279689 -0.000957 4 H 0.163635 0.004430 5 C 0.316094 -0.023962 6 H 0.374972 0.000550 7 C 0.821267 0.006894 8 H 0.359820 0.001921 9 C -0.561604 0.004336 10 H 0.183978 -0.000088 11 H 0.331829 -0.000967 12 C -1.012417 0.001218 13 H 0.240675 -0.000182 14 H 0.286445 -0.000006 15 H 0.257988 0.000150 16 O -0.240338 0.295657 17 O -0.383174 0.700967 18 O -0.494656 0.003699 19 O -0.291001 0.000050 20 H 0.131066 -0.000030 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.320943 0.009794 5 C 0.691066 -0.023412 7 C 1.181087 0.008814 9 C -0.045798 0.003281 12 C -0.227309 0.001180 16 O -0.240338 0.295657 17 O -0.383174 0.700967 18 O -0.494656 0.003699 19 O -0.159935 0.000020 APT charges: 1 1 H 0.031266 2 C -0.011485 3 H 0.012275 4 H -0.002366 5 C 0.343401 6 H -0.015651 7 C 0.408662 8 H -0.027772 9 C 0.036334 10 H -0.015469 11 H 0.007944 12 C 0.059641 13 H -0.017515 14 H -0.007252 15 H -0.019652 16 O -0.298385 17 O -0.109878 18 O -0.320751 19 O -0.299363 20 H 0.246015 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.029691 5 C 0.327750 7 C 0.380890 9 C 0.028809 12 C 0.015222 16 O -0.298385 17 O -0.109878 18 O -0.320751 19 O -0.053348 Electronic spatial extent (au): = 1402.2088 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3994 Y= 0.8246 Z= -0.4670 Tot= 2.5798 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.4666 YY= -56.2316 ZZ= -54.3315 XY= 4.1811 XZ= 4.1546 YZ= -1.6377 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1234 YY= -0.8883 ZZ= 1.0117 XY= 4.1811 XZ= 4.1546 YZ= -1.6377 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.9616 YYY= 2.2730 ZZZ= -1.3622 XYY= -6.1055 XXY= 23.0010 XXZ= -3.6720 XZZ= 0.0951 YZZ= 2.3463 YYZ= -1.8189 XYZ= 5.1816 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -873.8700 YYYY= -734.8926 ZZZZ= -117.9415 XXXY= -41.4334 XXXZ= 20.9496 YYYX= -22.1936 YYYZ= -6.7588 ZZZX= 0.1890 ZZZY= -2.8162 XXYY= -264.5984 XXZZ= -170.4650 YYZZ= -140.4364 XXYZ= -14.4713 YYXZ= 5.2723 ZZXY= -10.6343 N-N= 5.034295234732D+02 E-N=-2.173751480958D+03 KE= 4.950141277960D+02 Exact polarizability: 87.807 -3.391 93.515 2.725 -3.381 69.431 Approx polarizability: 85.362 -7.275 94.291 1.864 -5.627 83.171 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00040 1.80710 0.64482 0.60278 2 C(13) 0.00565 6.34723 2.26485 2.11721 3 H(1) -0.00009 -0.41072 -0.14656 -0.13700 4 H(1) -0.00017 -0.76545 -0.27313 -0.25533 5 C(13) -0.01028 -11.55776 -4.12410 -3.85525 6 H(1) 0.00053 2.37147 0.84620 0.79104 7 C(13) 0.01558 17.51974 6.25148 5.84396 8 H(1) -0.00012 -0.55717 -0.19881 -0.18585 9 C(13) 0.00097 1.08626 0.38760 0.36234 10 H(1) 0.00000 0.00918 0.00328 0.00306 11 H(1) 0.00010 0.42647 0.15217 0.14225 12 C(13) 0.00068 0.76199 0.27190 0.25417 13 H(1) -0.00001 -0.05071 -0.01809 -0.01692 14 H(1) 0.00001 0.06236 0.02225 0.02080 15 H(1) -0.00002 -0.10972 -0.03915 -0.03660 16 O(17) 0.04218 -25.57151 -9.12455 -8.52974 17 O(17) 0.03975 -24.09737 -8.59854 -8.03802 18 O(17) 0.00109 -0.66317 -0.23664 -0.22121 19 O(17) 0.00008 -0.04793 -0.01710 -0.01599 20 H(1) 0.00001 0.05066 0.01807 0.01690 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001333 0.003258 -0.001925 2 Atom -0.008155 0.017447 -0.009292 3 Atom -0.003407 0.006636 -0.003229 4 Atom -0.004394 0.009084 -0.004690 5 Atom 0.004008 0.003621 -0.007630 6 Atom -0.002952 -0.001309 0.004261 7 Atom 0.021079 -0.008841 -0.012238 8 Atom 0.006533 -0.004035 -0.002499 9 Atom 0.009984 -0.005412 -0.004572 10 Atom 0.004101 -0.003006 -0.001095 11 Atom 0.014581 -0.004919 -0.009662 12 Atom 0.004277 -0.001974 -0.002303 13 Atom 0.002521 -0.001364 -0.001157 14 Atom 0.002119 -0.000960 -0.001160 15 Atom 0.001902 -0.000607 -0.001295 16 Atom 0.658084 -0.062718 -0.595367 17 Atom 1.220290 -0.135884 -1.084406 18 Atom 0.020520 -0.009886 -0.010634 19 Atom 0.001964 -0.000329 -0.001635 20 Atom 0.001016 -0.000124 -0.000892 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002565 -0.001082 0.001850 2 Atom -0.004763 -0.000318 0.001304 3 Atom -0.003289 0.000913 -0.002979 4 Atom 0.001568 0.000579 0.003241 5 Atom -0.007668 -0.007592 0.006512 6 Atom -0.007786 -0.010275 0.010314 7 Atom 0.003505 0.002771 0.001164 8 Atom -0.004140 0.004782 -0.001106 9 Atom 0.001315 -0.002722 -0.000713 10 Atom 0.000533 -0.004063 -0.000582 11 Atom 0.007497 -0.001477 -0.001486 12 Atom 0.001401 0.000528 0.000116 13 Atom 0.000890 0.001201 0.000256 14 Atom 0.000124 -0.000160 0.000043 15 Atom 0.001239 -0.000158 -0.000138 16 Atom 1.054582 0.569662 0.462075 17 Atom 1.947052 1.039884 0.758585 18 Atom -0.004853 -0.008855 -0.000138 19 Atom -0.002710 0.000050 0.000811 20 Atom -0.001256 0.000232 -0.000174 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0028 -1.470 -0.525 -0.490 0.6646 0.0542 0.7452 1 H(1) Bbb -0.0023 -1.227 -0.438 -0.409 0.6321 0.4912 -0.5994 Bcc 0.0051 2.697 0.962 0.900 -0.3985 0.8694 0.2922 Baa -0.0094 -1.258 -0.449 -0.420 0.2253 -0.0073 0.9743 2 C(13) Bbb -0.0090 -1.207 -0.431 -0.403 0.9580 0.1834 -0.2202 Bcc 0.0184 2.465 0.880 0.822 -0.1771 0.9830 0.0484 Baa -0.0044 -2.342 -0.836 -0.781 0.9609 0.2689 -0.0658 3 H(1) Bbb -0.0041 -2.166 -0.773 -0.722 -0.0084 0.2659 0.9640 Bcc 0.0084 4.508 1.609 1.504 -0.2767 0.9257 -0.2578 Baa -0.0055 -2.918 -1.041 -0.973 -0.2412 -0.1862 0.9525 4 H(1) Bbb -0.0045 -2.417 -0.862 -0.806 0.9637 -0.1616 0.2125 Bcc 0.0100 5.335 1.904 1.780 0.1143 0.9691 0.2184 Baa -0.0119 -1.602 -0.571 -0.534 0.3306 -0.2211 0.9175 5 C(13) Bbb -0.0038 -0.512 -0.183 -0.171 0.6675 0.7421 -0.0616 Bcc 0.0158 2.114 0.754 0.705 0.6672 -0.6328 -0.3929 Baa -0.0103 -5.518 -1.969 -1.841 0.8666 0.2622 0.4246 6 H(1) Bbb -0.0092 -4.911 -1.752 -1.638 0.0428 0.8087 -0.5867 Bcc 0.0195 10.429 3.721 3.479 -0.4972 0.5266 0.6896 Baa -0.0127 -1.702 -0.607 -0.568 -0.0542 -0.2437 0.9683 7 C(13) Bbb -0.0090 -1.214 -0.433 -0.405 -0.1336 0.9628 0.2348 Bcc 0.0217 2.916 1.040 0.973 0.9896 0.1167 0.0847 Baa -0.0057 -3.016 -1.076 -1.006 0.4198 0.8408 -0.3418 8 H(1) Bbb -0.0042 -2.260 -0.806 -0.754 -0.2089 0.4559 0.8652 Bcc 0.0099 5.276 1.883 1.760 0.8833 -0.2918 0.3670 Baa -0.0058 -0.781 -0.279 -0.261 0.0201 0.8493 0.5274 9 C(13) Bbb -0.0048 -0.641 -0.229 -0.214 0.1994 -0.5204 0.8303 Bcc 0.0106 1.423 0.508 0.475 0.9797 0.0885 -0.1799 Baa -0.0035 -1.855 -0.662 -0.619 0.3736 0.5237 0.7656 10 H(1) Bbb -0.0029 -1.552 -0.554 -0.518 -0.3124 0.8482 -0.4278 Bcc 0.0064 3.407 1.216 1.136 0.8734 0.0793 -0.4805 Baa -0.0101 -5.399 -1.926 -1.801 -0.0451 0.3341 0.9415 11 H(1) Bbb -0.0071 -3.811 -1.360 -1.271 -0.3279 0.8852 -0.3299 Bcc 0.0173 9.209 3.286 3.072 0.9436 0.3236 -0.0696 Baa -0.0023 -0.315 -0.112 -0.105 -0.0680 -0.0537 0.9962 12 C(13) Bbb -0.0023 -0.305 -0.109 -0.102 -0.2119 0.9765 0.0382 Bcc 0.0046 0.620 0.221 0.207 0.9749 0.2085 0.0778 Baa -0.0016 -0.832 -0.297 -0.278 -0.2462 0.9612 0.1242 13 H(1) Bbb -0.0015 -0.807 -0.288 -0.269 -0.2427 -0.1853 0.9522 Bcc 0.0031 1.639 0.585 0.547 0.9383 0.2043 0.2789 Baa -0.0012 -0.629 -0.224 -0.210 0.0556 -0.2239 0.9730 14 H(1) Bbb -0.0010 -0.509 -0.181 -0.170 -0.0274 0.9738 0.2256 Bcc 0.0021 1.138 0.406 0.379 0.9981 0.0392 -0.0480 Baa -0.0013 -0.708 -0.253 -0.236 -0.0697 0.3024 0.9506 15 H(1) Bbb -0.0011 -0.584 -0.208 -0.195 -0.3775 0.8741 -0.3057 Bcc 0.0024 1.292 0.461 0.431 0.9234 0.3802 -0.0533 Baa -0.8686 62.854 22.428 20.966 0.1757 -0.6525 0.7371 16 O(17) Bbb -0.7822 56.602 20.197 18.880 0.6132 -0.5132 -0.6005 Bcc 1.6509 -119.456 -42.625 -39.846 0.7701 0.5575 0.3100 Baa -1.5259 110.411 39.397 36.829 -0.4422 0.8190 -0.3657 17 O(17) Bbb -1.4828 107.295 38.285 35.790 -0.4481 0.1515 0.8811 Bcc 3.0087 -217.706 -77.683 -72.619 0.7770 0.5535 0.3000 Baa -0.0136 0.983 0.351 0.328 0.2833 0.4043 0.8696 18 O(17) Bbb -0.0099 0.718 0.256 0.240 0.0200 0.9041 -0.4268 Bcc 0.0235 -1.701 -0.607 -0.567 0.9588 -0.1383 -0.2481 Baa -0.0026 0.191 0.068 0.064 0.4164 0.6956 -0.5855 19 O(17) Bbb -0.0012 0.084 0.030 0.028 0.3797 0.4521 0.8071 Bcc 0.0038 -0.274 -0.098 -0.091 0.8261 -0.5584 -0.0758 Baa -0.0009 -0.507 -0.181 -0.169 0.3762 0.7008 0.6061 20 H(1) Bbb -0.0009 -0.483 -0.173 -0.161 -0.4002 -0.4670 0.7885 Bcc 0.0019 0.990 0.353 0.330 0.8356 -0.5392 0.1048 --------------------------------------------------------------------------------- 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 --- -1.9751 -0.0010 -0.0008 -0.0003 5.9393 9.3021 Low frequencies --- 43.7208 73.4212 89.5424 Diagonal vibrational polarizability: 26.8051716 24.2430787 55.9418952 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 -- 43.7168 73.4198 89.5363 Red. masses -- 4.4261 9.2857 2.1897 Frc consts -- 0.0050 0.0295 0.0103 IR Inten -- 1.9927 1.6755 0.3493 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.09 0.35 -0.07 0.14 -0.20 -0.06 -0.03 0.06 2 6 -0.03 0.01 0.28 -0.02 0.13 -0.12 -0.01 0.00 0.07 3 1 -0.02 0.14 0.31 -0.04 0.00 -0.15 0.04 0.03 0.07 4 1 -0.03 -0.01 0.31 -0.04 0.24 -0.14 -0.03 0.03 0.13 5 6 0.00 -0.03 0.08 0.07 0.13 0.03 0.02 -0.01 0.01 6 1 0.04 -0.17 0.04 0.04 0.25 0.07 -0.01 -0.04 0.01 7 6 0.01 -0.02 0.05 0.10 0.02 0.02 0.03 -0.02 -0.04 8 1 0.08 -0.12 0.03 0.09 0.05 0.02 0.05 0.03 -0.04 9 6 -0.03 0.02 0.16 0.14 0.00 -0.03 0.03 -0.04 -0.11 10 1 -0.12 0.14 0.16 0.17 -0.05 -0.03 0.27 -0.17 -0.11 11 1 0.01 0.00 0.30 0.13 0.02 -0.07 -0.08 -0.06 -0.38 12 6 0.03 -0.05 0.10 0.13 0.02 -0.02 -0.14 0.13 0.13 13 1 0.12 -0.18 0.11 0.11 0.07 -0.02 -0.43 0.34 0.11 14 1 0.00 -0.02 -0.05 0.13 -0.01 0.03 -0.04 0.09 0.48 15 1 0.00 -0.01 0.19 0.15 0.00 -0.07 -0.08 0.06 -0.01 16 8 0.00 0.10 -0.05 0.21 0.16 0.14 0.07 0.03 0.02 17 8 -0.05 -0.04 -0.25 -0.51 -0.30 -0.07 0.04 0.01 0.00 18 8 -0.02 0.04 -0.10 0.07 -0.03 0.05 0.03 -0.03 -0.03 19 8 0.08 -0.02 -0.20 -0.11 -0.08 0.00 -0.06 -0.07 -0.07 20 1 0.10 -0.02 -0.28 -0.12 -0.20 0.07 -0.06 -0.13 -0.04 4 5 6 A A A Frequencies -- 117.5008 186.9095 208.9841 Red. masses -- 4.2363 2.5364 1.3590 Frc consts -- 0.0345 0.0522 0.0350 IR Inten -- 3.7912 0.8528 0.0593 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.04 0.06 0.05 0.02 -0.07 0.03 0.01 0.03 2 6 -0.04 0.04 0.00 0.16 -0.03 0.08 -0.04 0.00 -0.04 3 1 -0.08 0.09 0.02 0.44 -0.02 0.04 -0.19 -0.03 -0.03 4 1 -0.01 -0.03 -0.04 0.10 -0.10 0.33 0.00 0.02 -0.19 5 6 -0.07 0.04 -0.04 -0.01 0.00 -0.01 0.00 0.01 0.04 6 1 -0.13 0.04 -0.03 -0.05 -0.06 -0.02 0.06 0.04 0.04 7 6 -0.04 -0.03 -0.11 -0.03 0.09 -0.03 0.00 -0.01 0.08 8 1 0.00 -0.06 -0.12 -0.03 0.12 -0.03 0.01 -0.03 0.08 9 6 0.06 -0.04 -0.07 0.08 0.06 -0.05 -0.01 -0.02 0.04 10 1 0.22 -0.06 -0.06 0.16 0.03 -0.05 -0.04 -0.09 0.04 11 1 0.05 0.00 -0.19 0.12 0.14 -0.12 0.00 0.01 0.02 12 6 0.00 -0.14 0.14 0.10 -0.10 0.05 0.02 0.01 -0.05 13 1 -0.21 -0.04 0.13 -0.05 0.11 0.04 -0.08 0.54 -0.07 14 1 -0.02 -0.27 0.36 -0.01 -0.35 0.29 -0.08 -0.28 0.33 15 1 0.20 -0.20 0.10 0.38 -0.22 -0.11 0.24 -0.20 -0.51 16 8 0.00 0.05 0.03 -0.10 -0.08 -0.03 -0.04 0.00 0.00 17 8 -0.09 0.01 0.04 -0.03 -0.03 0.01 0.00 0.01 -0.02 18 8 -0.12 -0.10 -0.14 -0.03 0.07 -0.01 0.00 0.02 0.03 19 8 0.25 0.15 0.13 -0.13 0.04 -0.03 0.06 -0.02 -0.05 20 1 0.32 0.36 -0.15 -0.14 -0.01 0.03 0.07 -0.01 -0.07 7 8 9 A A A Frequencies -- 229.1699 270.5729 278.4277 Red. masses -- 1.3073 1.5382 3.3908 Frc consts -- 0.0405 0.0663 0.1549 IR Inten -- 79.0741 9.3884 20.9696 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.05 0.08 -0.19 0.10 -0.44 0.09 0.12 -0.06 2 6 -0.05 0.00 0.02 0.06 -0.02 -0.05 0.09 0.04 0.01 3 1 -0.12 0.04 0.04 0.51 -0.23 -0.17 0.17 0.00 -0.02 4 1 -0.04 0.01 -0.03 -0.06 0.03 0.35 0.09 -0.02 0.06 5 6 -0.01 -0.02 -0.02 0.00 0.00 0.02 -0.01 0.07 0.05 6 1 -0.03 -0.02 -0.01 -0.02 0.03 0.03 0.07 0.07 0.04 7 6 -0.02 0.00 -0.02 -0.01 -0.02 0.01 0.03 -0.01 0.08 8 1 -0.05 0.03 -0.02 0.01 -0.07 0.00 0.07 -0.03 0.07 9 6 -0.01 -0.01 -0.03 -0.06 0.00 0.07 0.13 -0.05 0.00 10 1 0.01 -0.01 -0.02 -0.15 0.07 0.06 0.20 -0.18 0.00 11 1 0.00 0.01 -0.03 -0.05 -0.03 0.17 0.08 -0.04 -0.16 12 6 -0.01 -0.06 0.01 -0.04 0.02 -0.01 0.07 0.15 -0.01 13 1 -0.03 -0.07 0.01 -0.02 0.17 -0.01 0.14 0.02 0.00 14 1 -0.03 -0.09 0.02 -0.07 -0.06 0.06 0.21 0.38 -0.14 15 1 0.05 -0.07 0.02 0.01 -0.04 -0.15 -0.20 0.24 0.09 16 8 0.03 0.01 0.01 0.07 0.06 0.03 -0.21 -0.03 -0.04 17 8 0.00 0.00 0.02 0.04 0.00 -0.06 -0.08 0.07 0.01 18 8 0.06 0.05 0.02 -0.06 -0.05 -0.04 -0.09 -0.12 -0.01 19 8 0.03 0.00 -0.07 0.00 0.00 0.02 0.10 -0.12 -0.07 20 1 -0.33 0.43 0.79 -0.11 0.20 0.25 -0.14 0.29 0.44 10 11 12 A A A Frequencies -- 299.9049 334.8627 354.5255 Red. masses -- 2.2248 2.9758 2.3456 Frc consts -- 0.1179 0.1966 0.1737 IR Inten -- 8.7513 1.1601 0.2210 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 -0.09 0.35 0.20 0.09 -0.06 0.58 0.12 0.25 2 6 0.02 0.00 0.02 0.02 -0.07 -0.09 0.23 0.02 -0.01 3 1 -0.38 0.16 0.12 -0.26 -0.28 -0.11 -0.02 0.16 0.06 4 1 0.12 -0.05 -0.33 0.11 -0.07 -0.43 0.37 -0.31 -0.32 5 6 0.04 -0.01 -0.02 0.00 -0.01 0.19 0.00 0.05 -0.02 6 1 0.04 -0.03 -0.02 0.02 0.04 0.21 0.00 0.05 -0.02 7 6 0.04 0.01 -0.05 -0.02 0.06 0.10 -0.03 -0.01 0.01 8 1 0.10 -0.07 -0.07 0.13 0.13 0.09 -0.06 0.00 0.01 9 6 0.01 0.07 0.08 0.03 -0.01 -0.09 -0.10 -0.03 0.00 10 1 -0.09 0.23 0.08 0.18 -0.22 -0.09 -0.14 -0.02 0.00 11 1 0.02 0.01 0.25 0.04 0.08 -0.32 -0.10 -0.05 0.05 12 6 0.05 0.10 0.01 0.00 -0.04 0.01 -0.10 -0.08 -0.02 13 1 0.07 0.27 0.01 -0.03 -0.26 0.02 -0.11 -0.10 -0.02 14 1 0.02 0.03 0.09 0.04 0.05 -0.09 -0.14 -0.13 -0.01 15 1 0.07 0.04 -0.15 -0.04 0.04 0.22 -0.03 -0.10 0.00 16 8 0.04 -0.05 -0.01 0.00 0.02 0.13 0.04 0.10 0.01 17 8 0.03 -0.05 0.01 0.11 -0.07 -0.13 -0.04 0.07 0.01 18 8 -0.09 -0.09 -0.13 -0.12 0.05 -0.02 -0.01 -0.03 0.03 19 8 -0.11 0.03 0.05 -0.04 0.07 -0.04 -0.01 -0.07 -0.02 20 1 -0.21 0.19 0.27 -0.06 0.15 0.01 -0.03 -0.05 0.03 13 14 15 A A A Frequencies -- 469.6543 484.0481 519.0385 Red. masses -- 3.2031 4.2873 4.3826 Frc consts -- 0.4163 0.5918 0.6956 IR Inten -- 6.1290 1.1420 10.2905 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.08 -0.04 -0.11 -0.10 0.12 0.00 0.04 0.04 2 6 0.00 0.21 0.01 0.02 0.11 0.02 -0.03 0.06 -0.01 3 1 -0.02 0.16 0.00 0.08 0.35 0.08 -0.04 0.11 0.01 4 1 -0.06 0.47 0.07 -0.04 0.17 0.19 -0.02 0.02 -0.01 5 6 0.18 0.11 0.08 0.07 0.03 -0.16 -0.09 0.05 -0.03 6 1 0.32 0.15 0.06 0.19 0.04 -0.18 -0.28 0.08 0.02 7 6 0.14 0.04 0.06 -0.14 0.03 0.15 -0.09 0.13 -0.11 8 1 0.30 0.08 0.04 -0.31 -0.01 0.17 -0.20 0.32 -0.07 9 6 -0.10 0.02 -0.05 0.01 -0.07 0.03 -0.03 0.26 -0.09 10 1 -0.19 0.02 -0.05 0.17 -0.37 0.03 -0.12 0.50 -0.08 11 1 -0.14 -0.07 0.03 0.03 0.08 -0.27 0.01 0.21 0.15 12 6 -0.14 -0.11 -0.02 0.00 0.00 -0.02 0.03 0.04 0.02 13 1 -0.22 -0.23 -0.02 0.09 0.00 -0.02 -0.06 -0.06 0.02 14 1 -0.22 -0.22 -0.01 0.04 0.08 -0.09 -0.09 -0.11 0.04 15 1 0.05 -0.11 0.11 -0.12 0.03 -0.04 0.28 0.02 0.13 16 8 -0.07 -0.11 -0.04 0.20 -0.08 -0.10 0.00 -0.05 0.09 17 8 0.03 -0.05 0.00 0.04 -0.09 0.06 0.10 -0.11 -0.06 18 8 0.01 -0.05 -0.06 -0.24 0.05 0.10 -0.06 -0.09 0.12 19 8 0.00 -0.01 0.02 0.03 0.02 -0.07 0.13 -0.23 -0.02 20 1 -0.02 0.01 0.06 0.01 0.18 -0.09 0.12 -0.10 -0.04 16 17 18 A A A Frequencies -- 574.9769 770.8571 869.2564 Red. masses -- 3.7254 1.3163 2.4113 Frc consts -- 0.7256 0.4608 1.0735 IR Inten -- 3.2766 1.0289 4.5743 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.21 0.11 -0.01 0.01 -0.02 0.22 0.66 -0.25 2 6 0.04 0.20 0.00 0.00 0.00 0.00 -0.04 0.10 0.08 3 1 0.13 0.42 0.04 -0.02 -0.04 0.00 0.00 -0.42 -0.07 4 1 0.06 -0.04 0.07 0.00 0.04 -0.02 0.08 -0.14 -0.23 5 6 -0.14 0.13 -0.05 0.01 0.00 0.02 -0.14 0.05 0.15 6 1 -0.35 0.30 0.04 0.02 -0.03 0.01 -0.06 -0.28 0.03 7 6 -0.06 -0.10 -0.08 0.01 -0.01 -0.02 -0.03 -0.01 -0.02 8 1 -0.18 -0.25 -0.09 0.00 0.16 0.00 0.06 -0.01 -0.03 9 6 0.03 -0.16 0.07 0.06 -0.09 -0.07 -0.01 0.00 0.00 10 1 0.04 -0.15 0.07 -0.41 0.27 -0.07 0.03 0.01 0.00 11 1 0.03 -0.15 0.04 0.20 -0.15 0.51 0.00 0.02 -0.03 12 6 0.00 0.00 -0.01 0.01 -0.02 -0.02 0.01 0.00 0.01 13 1 0.08 0.14 -0.01 -0.37 0.03 -0.03 0.05 0.02 0.01 14 1 0.11 0.13 0.00 0.28 0.18 0.29 0.01 0.01 -0.01 15 1 -0.22 0.00 -0.16 -0.17 0.05 0.08 -0.01 0.00 -0.02 16 8 -0.07 -0.06 0.14 0.01 0.00 -0.01 0.11 -0.07 -0.16 17 8 0.12 -0.12 -0.09 0.00 0.00 0.00 0.00 -0.02 0.04 18 8 0.10 0.04 -0.02 -0.05 0.03 0.06 0.03 0.01 -0.02 19 8 -0.03 0.06 0.01 0.00 0.02 -0.02 0.00 -0.02 0.01 20 1 -0.02 -0.04 0.01 0.00 0.05 -0.03 0.00 -0.03 0.02 19 20 21 A A A Frequencies -- 898.8688 959.1082 963.3553 Red. masses -- 1.6697 2.0063 2.7970 Frc consts -- 0.7948 1.0874 1.5294 IR Inten -- 3.2651 7.3733 26.6339 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.01 0.11 0.05 -0.08 0.10 -0.04 -0.11 0.02 2 6 -0.06 -0.03 -0.03 -0.07 -0.09 -0.02 0.00 -0.04 0.00 3 1 0.20 0.26 0.02 0.10 0.10 0.02 -0.03 0.00 0.01 4 1 -0.04 -0.47 0.18 -0.06 -0.39 0.14 -0.02 0.04 0.03 5 6 -0.11 0.04 -0.03 -0.06 0.10 0.00 0.00 0.02 -0.01 6 1 0.05 0.25 0.00 -0.02 0.25 0.03 0.03 0.03 -0.01 7 6 0.07 -0.04 0.14 0.13 0.10 -0.02 -0.11 0.15 0.09 8 1 0.16 -0.16 0.12 0.22 0.32 0.00 -0.03 -0.06 0.05 9 6 -0.02 0.04 -0.04 0.09 -0.02 0.05 0.03 0.02 0.05 10 1 -0.25 -0.14 -0.05 0.27 0.21 0.06 -0.07 -0.19 0.05 11 1 0.02 0.05 0.03 0.01 -0.12 0.07 0.34 0.42 0.00 12 6 0.04 0.05 -0.04 -0.12 -0.08 0.01 -0.03 -0.10 -0.05 13 1 -0.29 -0.18 -0.04 0.20 0.12 0.01 -0.30 0.10 -0.06 14 1 0.01 -0.07 0.15 -0.14 0.00 -0.21 0.30 0.23 0.18 15 1 0.31 0.09 0.28 -0.35 -0.13 -0.29 -0.46 0.00 -0.06 16 8 0.03 -0.01 -0.02 0.02 -0.02 -0.03 0.01 0.00 -0.01 17 8 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 18 8 0.02 -0.02 -0.03 -0.03 -0.01 0.03 0.07 0.07 -0.18 19 8 -0.01 0.02 0.00 0.00 0.00 -0.01 0.02 -0.14 0.10 20 1 -0.02 -0.01 0.03 0.00 0.02 -0.01 0.02 -0.05 0.07 22 23 24 A A A Frequencies -- 1031.4275 1066.3255 1074.3874 Red. masses -- 3.8805 1.8861 2.7005 Frc consts -- 2.4323 1.2635 1.8366 IR Inten -- 1.0033 0.7902 26.4541 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.08 0.08 -0.13 -0.09 -0.08 -0.20 -0.43 0.05 2 6 -0.01 -0.01 -0.04 0.04 -0.05 0.05 0.06 -0.13 0.01 3 1 0.08 0.19 0.01 -0.19 -0.29 0.02 -0.23 -0.12 0.05 4 1 -0.03 -0.11 0.11 0.03 0.25 -0.11 -0.03 0.28 0.05 5 6 0.02 0.00 0.04 -0.03 0.08 -0.04 -0.05 0.19 0.06 6 1 0.16 0.15 0.05 -0.29 -0.06 -0.03 -0.18 0.27 0.10 7 6 0.04 -0.07 -0.07 0.06 0.00 -0.03 -0.06 0.13 -0.02 8 1 0.25 0.19 -0.06 -0.14 -0.28 -0.03 -0.10 0.20 -0.02 9 6 -0.08 -0.11 -0.08 0.14 -0.01 0.09 -0.12 -0.12 -0.01 10 1 -0.07 0.09 -0.07 0.02 -0.13 0.08 -0.27 -0.27 -0.02 11 1 -0.32 -0.44 0.03 0.02 -0.15 0.06 -0.21 -0.21 -0.03 12 6 0.08 0.06 0.08 -0.10 0.06 -0.09 0.10 0.04 0.05 13 1 0.35 0.03 0.09 -0.30 -0.29 -0.09 0.14 0.01 0.06 14 1 -0.06 -0.06 -0.09 -0.30 -0.24 0.00 0.08 0.01 0.06 15 1 0.25 -0.01 -0.01 0.31 0.05 0.18 0.16 0.04 0.07 16 8 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.04 -0.03 -0.05 17 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 -0.10 0.28 -0.08 -0.04 0.07 0.00 0.06 -0.08 -0.01 19 8 0.02 -0.20 0.13 0.01 -0.04 0.03 0.00 0.03 -0.02 20 1 0.02 0.19 -0.01 0.00 0.06 -0.01 0.00 -0.08 0.02 25 26 27 A A A Frequencies -- 1107.9569 1151.1174 1170.7920 Red. masses -- 2.3931 2.2954 2.0679 Frc consts -- 1.7308 1.7920 1.6701 IR Inten -- 2.0306 17.2825 4.4678 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.37 -0.13 0.09 0.24 -0.06 -0.11 -0.15 -0.02 2 6 -0.06 0.05 0.05 -0.09 -0.07 0.10 0.07 0.03 -0.03 3 1 0.08 -0.19 -0.04 0.06 -0.43 -0.02 -0.11 0.13 0.01 4 1 0.04 -0.17 -0.16 0.02 -0.38 -0.12 0.01 0.28 0.01 5 6 0.01 -0.09 -0.16 0.15 0.14 -0.07 -0.12 -0.06 -0.01 6 1 -0.15 -0.35 -0.21 0.12 0.25 -0.04 -0.46 -0.23 0.00 7 6 0.08 0.21 0.06 0.06 -0.04 -0.10 0.19 0.00 -0.02 8 1 -0.02 0.39 0.08 -0.12 -0.27 -0.11 0.35 -0.07 -0.04 9 6 -0.03 -0.11 0.02 -0.10 0.04 0.03 -0.10 0.06 0.04 10 1 -0.20 -0.26 0.02 -0.01 -0.22 0.03 0.02 -0.27 0.04 11 1 -0.18 -0.31 0.05 -0.09 0.14 -0.19 -0.12 0.13 -0.19 12 6 0.03 0.03 0.02 0.06 -0.05 -0.02 0.06 -0.07 -0.01 13 1 0.07 -0.05 0.03 -0.13 0.08 -0.02 -0.13 0.12 -0.02 14 1 -0.04 -0.06 0.00 0.27 0.15 0.15 0.30 0.17 0.14 15 1 0.12 0.01 0.04 -0.15 0.03 0.05 -0.23 0.01 0.02 16 8 -0.04 0.04 0.06 -0.04 0.01 0.02 0.02 -0.02 -0.01 17 8 0.02 -0.03 0.00 0.01 -0.02 0.00 -0.01 0.02 -0.01 18 8 0.01 -0.03 -0.04 -0.04 0.02 0.05 -0.05 0.02 0.05 19 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 20 1 0.00 -0.02 0.01 0.00 0.07 -0.04 0.00 0.07 -0.03 28 29 30 A A A Frequencies -- 1199.0563 1275.4154 1292.1727 Red. masses -- 2.3791 4.3277 1.5836 Frc consts -- 2.0153 4.1477 1.5579 IR Inten -- 0.1988 5.8667 3.9693 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.01 -0.15 -0.11 -0.13 -0.05 -0.06 0.06 -0.11 2 6 0.06 -0.03 0.09 0.06 -0.02 0.00 0.02 -0.01 0.05 3 1 -0.21 -0.37 0.03 -0.12 -0.04 0.02 -0.07 -0.13 0.03 4 1 0.07 0.24 -0.16 0.03 0.15 -0.01 0.04 0.11 -0.10 5 6 -0.07 0.08 -0.14 -0.09 0.01 -0.02 -0.05 0.00 -0.07 6 1 -0.13 0.07 -0.13 0.40 -0.01 -0.13 0.28 0.22 -0.07 7 6 0.05 -0.08 0.17 -0.03 -0.05 -0.02 -0.03 -0.07 0.04 8 1 0.00 -0.25 0.16 0.46 0.33 -0.04 0.13 0.55 0.08 9 6 0.00 0.05 -0.16 -0.03 -0.02 0.06 -0.04 -0.01 0.05 10 1 -0.10 0.30 -0.16 0.28 0.17 0.07 0.44 0.31 0.08 11 1 0.07 0.02 0.13 -0.07 0.00 -0.09 -0.13 -0.07 -0.07 12 6 -0.02 -0.03 0.10 0.02 0.00 -0.06 0.03 -0.01 -0.07 13 1 0.35 0.19 0.10 -0.16 -0.05 -0.06 -0.18 -0.03 -0.07 14 1 -0.01 0.09 -0.19 0.07 -0.01 0.13 0.11 0.00 0.16 15 1 -0.14 -0.10 -0.22 0.04 0.06 0.13 0.03 0.07 0.15 16 8 -0.01 0.02 0.02 -0.12 0.27 -0.13 0.03 -0.07 0.06 17 8 0.02 -0.03 0.00 0.12 -0.25 0.15 -0.03 0.07 -0.04 18 8 0.01 0.01 -0.03 0.01 0.00 0.01 0.01 0.00 -0.03 19 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 20 1 -0.01 0.00 0.02 0.00 -0.01 0.00 0.00 -0.02 0.01 31 32 33 A A A Frequencies -- 1322.7710 1336.0804 1361.2207 Red. masses -- 1.2741 1.1616 1.3049 Frc consts -- 1.3135 1.2217 1.4245 IR Inten -- 9.5923 7.1626 1.5212 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.02 -0.05 0.00 0.09 -0.05 0.03 0.14 -0.09 2 6 0.01 -0.01 0.01 0.00 0.00 0.04 0.00 -0.01 0.04 3 1 -0.06 -0.01 0.01 0.03 -0.06 0.01 0.03 0.02 0.04 4 1 0.01 0.01 0.00 0.03 0.07 -0.11 0.02 0.14 -0.11 5 6 -0.06 0.04 -0.03 0.03 -0.06 -0.03 -0.02 -0.10 -0.02 6 1 0.56 -0.26 -0.24 -0.29 0.50 0.19 0.07 0.54 0.15 7 6 -0.03 0.03 -0.06 0.00 -0.04 -0.02 -0.05 0.10 -0.01 8 1 0.53 -0.15 -0.14 0.24 0.33 -0.02 0.35 -0.50 -0.10 9 6 0.01 -0.03 0.00 -0.01 -0.03 0.01 0.03 0.01 -0.01 10 1 -0.20 -0.19 -0.01 -0.16 -0.23 0.00 0.02 0.10 -0.01 11 1 0.23 0.22 0.02 0.37 0.40 0.05 -0.25 -0.31 -0.02 12 6 -0.02 0.03 0.03 -0.03 0.03 0.02 0.02 -0.01 0.00 13 1 0.09 -0.03 0.03 0.11 -0.04 0.03 -0.10 0.00 -0.01 14 1 -0.10 -0.04 -0.06 -0.11 -0.04 -0.04 0.01 -0.02 -0.02 15 1 0.05 -0.02 -0.04 0.10 -0.01 -0.02 -0.10 0.01 -0.03 16 8 0.01 -0.03 0.06 0.00 0.00 -0.03 0.01 0.00 -0.01 17 8 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.04 0.00 0.00 0.01 -0.01 0.00 0.02 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 -0.13 0.08 34 35 36 A A A Frequencies -- 1390.1882 1405.3437 1419.6995 Red. masses -- 1.3075 1.2119 1.2556 Frc consts -- 1.4888 1.4102 1.4911 IR Inten -- 0.8225 42.3011 22.8792 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.06 -0.11 -0.01 0.03 -0.04 -0.07 -0.15 0.11 2 6 0.02 -0.01 0.02 0.01 0.00 0.00 0.00 0.03 -0.01 3 1 -0.08 0.05 0.05 -0.03 0.03 0.02 0.03 -0.16 -0.06 4 1 0.01 0.11 -0.02 0.01 0.01 0.00 0.02 -0.15 0.00 5 6 -0.07 -0.04 0.01 -0.02 -0.03 0.01 0.04 0.03 -0.01 6 1 0.43 0.23 -0.01 0.10 0.10 0.02 -0.24 -0.11 0.00 7 6 0.04 -0.03 -0.03 0.03 0.06 0.01 -0.07 -0.03 0.03 8 1 -0.39 0.25 0.04 -0.13 -0.22 0.00 0.32 0.09 0.00 9 6 0.07 0.09 0.01 -0.04 -0.05 -0.01 0.02 0.02 0.00 10 1 -0.33 -0.42 -0.02 0.17 0.19 0.00 -0.04 0.01 0.00 11 1 -0.17 -0.17 -0.01 0.10 0.10 0.03 -0.10 -0.10 -0.04 12 6 0.01 -0.02 0.03 -0.02 0.01 -0.02 0.09 0.02 0.03 13 1 -0.10 0.06 0.02 0.12 -0.02 -0.01 -0.39 -0.09 0.01 14 1 -0.04 -0.01 -0.14 0.08 0.07 0.10 -0.23 -0.25 -0.22 15 1 -0.16 -0.03 -0.10 0.15 -0.01 0.06 -0.35 0.04 -0.19 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 -0.01 -0.01 0.04 -0.02 0.02 0.03 -0.01 0.01 19 8 -0.01 -0.01 0.00 -0.04 -0.03 0.00 -0.02 -0.01 0.00 20 1 0.00 0.21 -0.13 -0.02 0.75 -0.43 -0.01 0.38 -0.22 37 38 39 A A A Frequencies -- 1423.5818 1429.5556 1486.4392 Red. masses -- 1.4714 1.3032 1.0755 Frc consts -- 1.7569 1.5692 1.4000 IR Inten -- 10.0800 12.6694 2.9015 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.02 0.02 0.28 0.44 -0.26 0.02 -0.01 0.02 2 6 -0.02 -0.02 0.00 -0.03 -0.14 0.01 0.00 0.00 0.00 3 1 0.09 0.04 0.00 0.09 0.55 0.16 0.03 0.00 -0.01 4 1 -0.01 0.02 -0.04 -0.10 0.42 -0.08 0.00 0.02 -0.01 5 6 0.04 0.04 -0.01 0.03 0.05 -0.01 0.00 0.01 0.00 6 1 -0.22 -0.13 -0.01 -0.11 -0.17 -0.04 0.00 -0.01 0.00 7 6 -0.10 -0.04 0.02 0.00 -0.02 0.01 -0.01 0.01 0.00 8 1 0.39 0.14 -0.02 0.03 0.03 0.02 0.04 -0.03 -0.01 9 6 0.08 0.08 0.01 -0.01 -0.01 0.00 -0.05 0.04 -0.05 10 1 -0.20 -0.18 0.00 0.03 0.06 0.00 0.51 -0.44 -0.02 11 1 -0.25 -0.29 -0.04 0.02 0.04 -0.02 0.09 -0.13 0.67 12 6 -0.09 -0.06 -0.03 0.03 0.01 0.01 0.01 -0.01 0.00 13 1 0.30 0.24 -0.02 -0.12 -0.05 0.00 -0.09 0.15 -0.01 14 1 0.24 0.28 0.11 -0.08 -0.09 -0.06 -0.03 0.02 -0.14 15 1 0.27 -0.04 0.23 -0.11 0.02 -0.07 0.05 0.02 0.09 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.22 -0.13 0.00 0.07 -0.04 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1497.6052 1505.5251 1513.4911 Red. masses -- 1.0557 1.0456 1.0527 Frc consts -- 1.3951 1.3963 1.4207 IR Inten -- 7.4977 5.7436 5.1593 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.23 0.32 -0.01 -0.02 0.01 -0.19 -0.05 -0.14 2 6 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 3 1 0.68 -0.07 -0.10 0.04 0.00 0.00 0.03 0.13 0.04 4 1 0.06 0.28 -0.50 0.01 0.01 -0.04 0.07 -0.12 -0.16 5 6 -0.04 0.01 0.01 -0.01 0.00 0.00 0.01 0.01 0.01 6 1 0.08 -0.02 -0.02 0.02 0.01 0.00 -0.02 -0.03 0.01 7 6 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 8 1 -0.06 -0.01 0.01 -0.04 -0.03 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.01 0.03 -0.02 10 1 -0.01 0.02 0.00 -0.09 0.09 -0.01 0.03 -0.12 -0.02 11 1 0.00 0.02 -0.02 0.07 0.07 -0.09 -0.02 -0.06 0.12 12 6 0.00 0.00 0.00 0.02 -0.03 -0.02 0.00 0.03 -0.04 13 1 -0.01 -0.05 0.00 0.05 0.61 -0.03 0.42 -0.23 0.00 14 1 0.02 0.02 0.01 -0.24 -0.28 -0.15 -0.07 -0.33 0.55 15 1 0.01 -0.02 -0.05 -0.17 0.23 0.59 -0.40 0.13 0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1514.5603 3051.3836 3052.8177 Red. masses -- 1.0418 1.0376 1.0803 Frc consts -- 1.4080 5.6920 5.9318 IR Inten -- 11.3149 22.9112 2.4817 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 0.12 0.39 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 -0.35 -0.11 0.00 0.00 -0.01 0.00 0.00 -0.01 4 1 -0.18 0.34 0.41 0.00 0.00 0.00 0.01 0.00 0.00 5 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.04 0.06 -0.02 0.00 0.00 0.01 -0.01 0.02 -0.08 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.07 8 1 0.02 0.01 0.00 -0.01 0.00 -0.05 0.09 -0.08 0.84 9 6 0.00 0.01 -0.01 0.00 0.00 0.01 0.01 -0.01 0.04 10 1 -0.01 -0.05 -0.01 0.00 0.00 -0.08 0.02 0.00 -0.48 11 1 0.00 -0.01 0.03 -0.02 0.01 0.01 -0.10 0.09 0.05 12 6 0.00 0.01 -0.01 -0.04 -0.01 -0.03 0.00 0.00 0.00 13 1 0.16 -0.08 0.00 -0.04 0.02 0.70 0.00 0.00 0.03 14 1 -0.03 -0.13 0.21 0.38 -0.31 -0.15 -0.01 0.01 0.00 15 1 -0.16 0.05 0.02 0.10 0.44 -0.16 0.00 -0.02 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3064.2405 3069.2704 3105.1916 Red. masses -- 1.0698 1.0361 1.0872 Frc consts -- 5.9185 5.7507 6.1766 IR Inten -- 23.7120 11.1821 6.2961 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.27 -0.26 -0.26 0.04 -0.03 -0.03 2 6 0.00 0.00 0.00 0.02 0.04 -0.02 0.01 0.00 0.02 3 1 0.00 0.00 0.01 0.09 -0.15 0.61 -0.02 0.03 -0.14 4 1 0.00 0.00 0.00 -0.59 -0.09 -0.16 -0.11 -0.02 -0.03 5 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.02 -0.08 6 1 -0.01 0.03 -0.09 0.00 0.00 -0.01 0.18 -0.26 0.91 7 6 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.05 -0.05 0.48 0.00 0.00 0.01 0.02 -0.01 0.12 9 6 -0.02 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 -0.01 0.76 0.00 0.00 -0.01 0.00 0.00 0.02 11 1 0.27 -0.23 -0.11 0.00 0.00 0.00 0.05 -0.04 -0.02 12 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.05 -0.05 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.02 0.13 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 3112.5656 3126.9655 3137.0432 Red. masses -- 1.0970 1.1014 1.1014 Frc consts -- 6.2618 6.3452 6.3859 IR Inten -- 2.2593 29.1896 23.8424 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 4 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.01 -0.04 0.00 0.00 -0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.01 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.02 9 6 -0.04 0.04 0.03 -0.03 0.02 0.03 -0.03 0.02 0.02 10 1 0.01 0.01 -0.23 0.01 0.01 -0.29 0.00 0.00 -0.15 11 1 0.51 -0.44 -0.18 0.31 -0.26 -0.11 0.31 -0.26 -0.11 12 6 0.03 -0.02 -0.05 -0.02 -0.04 0.06 -0.03 0.07 0.01 13 1 -0.02 0.01 0.43 0.02 -0.02 -0.53 0.00 0.01 -0.14 14 1 -0.36 0.30 0.13 0.07 -0.06 -0.01 0.52 -0.41 -0.19 15 1 -0.02 -0.13 0.03 0.14 0.61 -0.21 -0.12 -0.50 0.18 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 3147.3689 3165.8338 3829.2801 Red. masses -- 1.1034 1.1010 1.0685 Frc consts -- 6.4399 6.5014 9.2312 IR Inten -- 16.9091 5.8509 36.2171 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 -0.02 -0.52 0.53 0.49 0.00 0.00 0.00 2 6 -0.06 0.01 -0.07 0.06 -0.03 -0.06 0.00 0.00 0.00 3 1 0.08 -0.17 0.65 0.06 -0.09 0.31 0.00 0.00 0.00 4 1 0.67 0.11 0.17 -0.29 -0.05 -0.09 0.00 0.00 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.03 -0.05 0.17 0.01 -0.02 0.06 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.06 0.01 0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.93 -0.15 -0.32 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 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 -- 996.347191350.580942186.70042 X 0.97809 0.20765 0.01462 Y -0.20764 0.97820 -0.00249 Z -0.01482 -0.00060 0.99989 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08693 0.06413 0.03961 Rotational constants (GHZ): 1.81136 1.33627 0.82533 Zero-point vibrational energy 435640.3 (Joules/Mol) 104.12053 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.90 105.63 128.82 169.06 268.92 (Kelvin) 300.68 329.72 389.29 400.59 431.50 481.79 510.08 675.73 696.44 746.78 827.26 1109.09 1250.66 1293.27 1379.94 1386.05 1483.99 1534.20 1545.80 1594.10 1656.20 1684.51 1725.17 1835.04 1859.15 1903.17 1922.32 1958.49 2000.17 2021.97 2042.63 2048.21 2056.81 2138.65 2154.72 2166.11 2177.57 2179.11 4390.25 4392.32 4408.75 4415.99 4467.67 4478.28 4499.00 4513.50 4528.36 4554.92 5509.47 Zero-point correction= 0.165927 (Hartree/Particle) Thermal correction to Energy= 0.176993 Thermal correction to Enthalpy= 0.177937 Thermal correction to Gibbs Free Energy= 0.128272 Sum of electronic and zero-point Energies= -497.694756 Sum of electronic and thermal Energies= -497.683689 Sum of electronic and thermal Enthalpies= -497.682745 Sum of electronic and thermal Free Energies= -497.732411 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.065 38.530 104.530 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.466 Vibrational 109.287 32.568 33.073 Vibration 1 0.595 1.980 5.083 Vibration 2 0.599 1.967 4.060 Vibration 3 0.602 1.957 3.670 Vibration 4 0.608 1.935 3.141 Vibration 5 0.632 1.858 2.258 Vibration 6 0.642 1.827 2.053 Vibration 7 0.652 1.796 1.885 Vibration 8 0.674 1.727 1.593 Vibration 9 0.679 1.713 1.543 Vibration 10 0.692 1.674 1.417 Vibration 11 0.716 1.606 1.237 Vibration 12 0.730 1.566 1.146 Vibration 13 0.827 1.317 0.739 Vibration 14 0.840 1.285 0.699 Vibration 15 0.874 1.208 0.612 Vibration 16 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.998386D-59 -59.000701 -135.854135 Total V=0 0.208970D+18 17.320084 39.880966 Vib (Bot) 0.131762D-72 -72.880211 -167.812888 Vib (Bot) 1 0.473139D+01 0.674988 1.554218 Vib (Bot) 2 0.280776D+01 0.448360 1.032386 Vib (Bot) 3 0.229652D+01 0.361070 0.831394 Vib (Bot) 4 0.174020D+01 0.240598 0.553998 Vib (Bot) 5 0.107198D+01 0.030187 0.069509 Vib (Bot) 6 0.950776D+00 -0.021922 -0.050477 Vib (Bot) 7 0.859754D+00 -0.065626 -0.151109 Vib (Bot) 8 0.714059D+00 -0.146266 -0.336789 Vib (Bot) 9 0.691098D+00 -0.160460 -0.369473 Vib (Bot) 10 0.634157D+00 -0.197803 -0.455458 Vib (Bot) 11 0.556302D+00 -0.254690 -0.586445 Vib (Bot) 12 0.518878D+00 -0.284935 -0.656087 Vib (Bot) 13 0.359250D+00 -0.444603 -1.023736 Vib (Bot) 14 0.344315D+00 -0.463044 -1.066199 Vib (Bot) 15 0.311260D+00 -0.506876 -1.167126 Vib (Bot) 16 0.266355D+00 -0.574539 -1.322925 Vib (V=0) 0.275787D+04 3.440574 7.922214 Vib (V=0) 1 0.525773D+01 0.720798 1.659700 Vib (V=0) 2 0.335193D+01 0.525295 1.209536 Vib (V=0) 3 0.285032D+01 0.454893 1.047430 Vib (V=0) 4 0.231060D+01 0.363725 0.837509 Vib (V=0) 5 0.168285D+01 0.226047 0.520492 Vib (V=0) 6 0.157423D+01 0.197069 0.453768 Vib (V=0) 7 0.149457D+01 0.174517 0.401841 Vib (V=0) 8 0.137171D+01 0.137263 0.316059 Vib (V=0) 9 0.135300D+01 0.131299 0.302328 Vib (V=0) 10 0.130756D+01 0.116462 0.268164 Vib (V=0) 11 0.124798D+01 0.096207 0.221525 Vib (V=0) 12 0.122058D+01 0.086566 0.199325 Vib (V=0) 13 0.111568D+01 0.047539 0.109463 Vib (V=0) 14 0.110709D+01 0.044181 0.101731 Vib (V=0) 15 0.108897D+01 0.037015 0.085230 Vib (V=0) 16 0.106652D+01 0.027969 0.064401 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.614054D+06 5.788207 13.327839 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003248 0.000007291 -0.000002112 2 6 -0.000006706 -0.000003001 -0.000011052 3 1 0.000002334 0.000002542 0.000008426 4 1 -0.000007112 0.000000713 -0.000000370 5 6 0.000040424 0.000033989 -0.000001847 6 1 -0.000004739 -0.000006460 -0.000008126 7 6 -0.000030681 0.000011082 0.000010747 8 1 0.000009179 -0.000003759 0.000010478 9 6 0.000013742 0.000000070 0.000004923 10 1 -0.000001232 -0.000001128 -0.000010377 11 1 -0.000007294 -0.000003580 0.000001753 12 6 -0.000007021 0.000000654 -0.000004484 13 1 -0.000000540 0.000001270 0.000008882 14 1 0.000007439 0.000006218 -0.000002059 15 1 0.000000418 -0.000005803 -0.000003983 16 8 -0.000041111 -0.000075850 -0.000022071 17 8 0.000012112 0.000043974 0.000036050 18 8 0.000022038 -0.000003704 -0.000017348 19 8 -0.000022166 0.000005797 -0.000002179 20 1 0.000024165 -0.000010316 0.000004747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075850 RMS 0.000017670 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055969 RMS 0.000010829 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 --- 0.00170 0.00202 0.00250 0.00321 0.00357 Eigenvalues --- 0.00670 0.01024 0.03462 0.03507 0.03816 Eigenvalues --- 0.03982 0.04343 0.04571 0.04599 0.04674 Eigenvalues --- 0.05473 0.05606 0.06662 0.07265 0.07424 Eigenvalues --- 0.10736 0.12240 0.12582 0.13119 0.13847 Eigenvalues --- 0.14571 0.15886 0.16749 0.17598 0.18912 Eigenvalues --- 0.19916 0.21357 0.23433 0.25005 0.27586 Eigenvalues --- 0.29216 0.29505 0.31278 0.32086 0.33341 Eigenvalues --- 0.33558 0.33671 0.33788 0.34178 0.34369 Eigenvalues --- 0.34610 0.34636 0.34840 0.35015 0.35600 Eigenvalues --- 0.36073 0.44433 0.52580 0.53909 Angle between quadratic step and forces= 76.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030381 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05448 0.00000 0.00000 0.00002 0.00002 2.05450 R2 2.05808 0.00001 0.00000 0.00003 0.00003 2.05811 R3 2.05731 0.00001 0.00000 0.00002 0.00002 2.05733 R4 2.85623 0.00001 0.00000 0.00000 0.00000 2.85623 R5 2.05907 0.00001 0.00000 0.00003 0.00003 2.05910 R6 2.90324 0.00001 0.00000 -0.00007 -0.00007 2.90317 R7 2.75584 0.00004 0.00000 0.00022 0.00022 2.75606 R8 2.06650 0.00001 0.00000 0.00003 0.00003 2.06653 R9 2.87450 0.00000 0.00000 0.00004 0.00004 2.87454 R10 2.69106 0.00002 0.00000 0.00006 0.00006 2.69112 R11 2.06469 0.00001 0.00000 0.00003 0.00003 2.06472 R12 2.05895 0.00001 0.00000 0.00003 0.00003 2.05898 R13 2.87649 0.00000 0.00000 -0.00001 -0.00001 2.87649 R14 2.06218 0.00001 0.00000 0.00003 0.00003 2.06221 R15 2.05882 0.00001 0.00000 0.00003 0.00003 2.05885 R16 2.05822 0.00001 0.00000 0.00002 0.00002 2.05824 R17 2.45876 -0.00006 0.00000 -0.00014 -0.00014 2.45862 R18 2.69410 0.00000 0.00000 0.00001 0.00001 2.69410 R19 1.81899 0.00003 0.00000 0.00005 0.00005 1.81904 A1 1.88771 0.00000 0.00000 -0.00002 -0.00002 1.88769 A2 1.90140 0.00000 0.00000 0.00000 0.00000 1.90140 A3 1.91700 0.00001 0.00000 0.00005 0.00005 1.91705 A4 1.90352 0.00000 0.00000 -0.00001 -0.00001 1.90351 A5 1.93820 0.00000 0.00000 -0.00001 -0.00001 1.93818 A6 1.91543 0.00000 0.00000 -0.00001 -0.00001 1.91541 A7 1.94673 -0.00001 0.00000 0.00002 0.00002 1.94675 A8 2.00791 0.00003 0.00000 0.00015 0.00015 2.00805 A9 1.85804 -0.00001 0.00000 0.00003 0.00003 1.85807 A10 1.91753 -0.00001 0.00000 -0.00001 -0.00001 1.91752 A11 1.85471 0.00000 0.00000 -0.00011 -0.00011 1.85460 A12 1.86990 -0.00001 0.00000 -0.00010 -0.00010 1.86980 A13 1.90023 0.00001 0.00000 0.00014 0.00014 1.90036 A14 1.96878 -0.00001 0.00000 -0.00003 -0.00003 1.96875 A15 1.92429 0.00002 0.00000 0.00001 0.00001 1.92430 A16 1.92710 0.00000 0.00000 -0.00004 -0.00004 1.92706 A17 1.89572 0.00000 0.00000 -0.00001 -0.00001 1.89571 A18 1.84621 -0.00002 0.00000 -0.00007 -0.00007 1.84614 A19 1.88845 0.00000 0.00000 -0.00001 -0.00001 1.88844 A20 1.89092 0.00000 0.00000 0.00001 0.00001 1.89093 A21 1.97190 0.00000 0.00000 -0.00003 -0.00003 1.97187 A22 1.85733 0.00000 0.00000 0.00000 0.00000 1.85733 A23 1.92762 0.00000 0.00000 0.00001 0.00001 1.92763 A24 1.92354 0.00000 0.00000 0.00001 0.00001 1.92355 A25 1.93633 0.00000 0.00000 -0.00001 -0.00001 1.93632 A26 1.94072 0.00000 0.00000 0.00000 0.00000 1.94072 A27 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A28 1.88890 0.00000 0.00000 -0.00001 -0.00001 1.88890 A29 1.88008 0.00000 0.00000 0.00002 0.00002 1.88010 A30 1.88274 0.00000 0.00000 0.00000 0.00000 1.88274 A31 1.97684 0.00003 0.00000 0.00008 0.00008 1.97693 A32 1.91276 -0.00001 0.00000 -0.00004 -0.00004 1.91273 A33 1.76139 -0.00001 0.00000 -0.00004 -0.00004 1.76135 D1 -1.10980 0.00000 0.00000 -0.00006 -0.00006 -1.10986 D2 1.08919 0.00000 0.00000 0.00007 0.00007 1.08926 D3 -3.12577 0.00000 0.00000 0.00004 0.00004 -3.12572 D4 3.08612 0.00000 0.00000 -0.00006 -0.00006 3.08606 D5 -0.99808 0.00000 0.00000 0.00006 0.00006 -0.99802 D6 1.07015 0.00000 0.00000 0.00004 0.00004 1.07019 D7 0.98015 0.00000 0.00000 -0.00004 -0.00004 0.98011 D8 -3.10405 0.00000 0.00000 0.00009 0.00009 -3.10396 D9 -1.03582 0.00000 0.00000 0.00007 0.00007 -1.03576 D10 1.14139 0.00000 0.00000 -0.00028 -0.00028 1.14111 D11 -2.99625 0.00000 0.00000 -0.00025 -0.00025 -2.99650 D12 -0.93664 -0.00001 0.00000 -0.00036 -0.00036 -0.93700 D13 -2.92786 0.00001 0.00000 -0.00013 -0.00013 -2.92799 D14 -0.78230 0.00001 0.00000 -0.00011 -0.00011 -0.78241 D15 1.27730 -0.00001 0.00000 -0.00022 -0.00022 1.27708 D16 -0.92020 0.00000 0.00000 -0.00033 -0.00033 -0.92052 D17 1.22535 0.00000 0.00000 -0.00030 -0.00030 1.22505 D18 -2.99823 -0.00001 0.00000 -0.00041 -0.00041 -2.99863 D19 2.38374 -0.00001 0.00000 -0.00121 -0.00121 2.38253 D20 0.30659 0.00000 0.00000 -0.00120 -0.00120 0.30539 D21 -1.74268 0.00001 0.00000 -0.00108 -0.00108 -1.74376 D22 1.16843 0.00000 0.00000 0.00000 0.00000 1.16843 D23 -0.83849 0.00000 0.00000 -0.00001 -0.00001 -0.83850 D24 -2.97491 0.00000 0.00000 -0.00001 -0.00001 -2.97492 D25 -2.98426 0.00000 0.00000 0.00012 0.00012 -2.98414 D26 1.29200 0.00000 0.00000 0.00012 0.00012 1.29212 D27 -0.84442 0.00000 0.00000 0.00011 0.00011 -0.84430 D28 -0.93643 -0.00001 0.00000 0.00005 0.00005 -0.93638 D29 -2.94335 -0.00001 0.00000 0.00005 0.00005 -2.94331 D30 1.20341 -0.00001 0.00000 0.00004 0.00004 1.20345 D31 1.50353 0.00002 0.00000 0.00022 0.00022 1.50375 D32 -0.57725 0.00000 0.00000 0.00005 0.00005 -0.57720 D33 -2.64606 0.00001 0.00000 0.00014 0.00014 -2.64592 D34 1.06351 0.00000 0.00000 0.00014 0.00014 1.06365 D35 -1.03969 0.00000 0.00000 0.00016 0.00016 -1.03953 D36 -3.13279 0.00000 0.00000 0.00016 0.00016 -3.13263 D37 -3.10183 0.00000 0.00000 0.00012 0.00012 -3.10171 D38 1.07815 0.00000 0.00000 0.00014 0.00014 1.07829 D39 -1.01496 0.00000 0.00000 0.00014 0.00014 -1.01482 D40 -1.05456 0.00000 0.00000 0.00013 0.00013 -1.05443 D41 3.12542 0.00000 0.00000 0.00015 0.00015 3.12557 D42 1.03232 0.00000 0.00000 0.00015 0.00015 1.03247 D43 1.92526 0.00000 0.00000 -0.00028 -0.00028 1.92498 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001366 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-2.814111D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5115 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0896 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5363 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4583 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0935 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5211 -DE/DX = 0.0 ! ! R10 R(7,18) 1.424 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0895 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5222 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0913 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0895 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0892 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3011 -DE/DX = -0.0001 ! ! R18 R(18,19) 1.4257 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9626 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.1577 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.9424 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.8361 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0637 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0505 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.7458 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.5393 -DE/DX = 0.0 ! ! A8 A(2,5,7) 115.0446 -DE/DX = 0.0 ! ! A9 A(2,5,16) 106.458 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.8663 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.2673 -DE/DX = 0.0 ! ! A12 A(7,5,16) 107.1373 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.8749 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.803 -DE/DX = 0.0 ! ! A15 A(5,7,18) 110.2534 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.4148 -DE/DX = 0.0 ! ! A17 A(8,7,18) 108.6165 -DE/DX = 0.0 ! ! A18 A(9,7,18) 105.78 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.2 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.3416 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.9814 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.417 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.4446 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2108 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.9433 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.1951 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.7458 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.2263 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.7207 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8731 -DE/DX = 0.0 ! ! A31 A(5,16,17) 113.2647 -DE/DX = 0.0 ! ! A32 A(7,18,19) 109.5932 -DE/DX = 0.0 ! ! A33 A(18,19,20) 100.9205 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -63.5866 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 62.406 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -179.0932 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 176.8216 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -57.1859 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 61.3149 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 56.1583 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -177.8492 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -59.3484 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 65.3967 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -171.6723 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) -53.6657 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -167.7538 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -44.8228 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) 73.1839 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -52.7234 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 70.2076 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) -171.7858 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 136.5783 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 17.5663 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -99.8481 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 66.9464 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -48.0419 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -170.4496 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -170.9855 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 74.0262 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -48.3815 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) -53.6535 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) -168.6418 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) 68.9505 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) 86.1458 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) -33.0739 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) -151.608 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 60.9348 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -59.5697 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -179.4959 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -177.722 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 61.7735 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -58.1527 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -60.4219 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 179.0736 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 59.1474 -DE/DX = 0.0 ! ! 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A. M. DIRAC, 1929 Job cpu time: 3 days 20 hours 26 minutes 7.0 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 07:57:34 2017.