Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8168379/Gau-48838.inp" -scrdir="/scratch/8168379/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 48843. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-15-2f06.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 6 -1.82902 -1.36791 -0.91238 1 -2.41561 -0.5006 -1.23231 1 -1.51216 -1.91731 -1.80584 1 -2.46573 -2.02374 -0.3112 6 -0.60443 -0.93747 -0.10777 1 -0.00126 -1.81314 0.16412 6 0.29174 0.07523 -0.88467 1 0.3337 -0.30338 -1.92435 6 1.68347 0.27163 -0.37493 1 0.23157 0.75582 1.74461 1 2.06128 1.28926 -0.36636 6 2.59242 -0.87783 -0.08615 1 2.53812 -1.65812 -0.86296 1 3.6345 -0.54834 -0.02169 1 2.34559 -1.37194 0.86729 8 -1.14799 -0.37159 1.09427 8 -0.07509 -0.12923 2.03969 1 -1.31668 1.86114 0.46371 8 -0.3883 1.32384 -1.09971 8 -0.41842 2.08303 0.1508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 estimate D2E/DX2 ! ! R2 R(1,3) 1.0957 estimate D2E/DX2 ! ! R3 R(1,4) 1.094 estimate D2E/DX2 ! ! R4 R(1,5) 1.5272 estimate D2E/DX2 ! ! R5 R(5,6) 1.0975 estimate D2E/DX2 ! ! R6 R(5,7) 1.5596 estimate D2E/DX2 ! ! R7 R(5,16) 1.4355 estimate D2E/DX2 ! ! R8 R(7,8) 1.1073 estimate D2E/DX2 ! ! R9 R(7,9) 1.4951 estimate D2E/DX2 ! ! R10 R(7,19) 1.438 estimate D2E/DX2 ! ! R11 R(9,11) 1.0855 estimate D2E/DX2 ! ! R12 R(9,12) 1.4936 estimate D2E/DX2 ! ! R13 R(10,17) 0.9821 estimate D2E/DX2 ! ! R14 R(12,13) 1.1024 estimate D2E/DX2 ! ! R15 R(12,14) 1.0948 estimate D2E/DX2 ! ! R16 R(12,15) 1.1019 estimate D2E/DX2 ! ! R17 R(16,17) 1.4504 estimate D2E/DX2 ! ! R18 R(18,20) 0.9767 estimate D2E/DX2 ! ! R19 R(19,20) 1.4632 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.2928 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.8833 estimate D2E/DX2 ! ! A3 A(2,1,5) 111.1186 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.4097 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.8194 estimate D2E/DX2 ! ! A6 A(4,1,5) 110.2497 estimate D2E/DX2 ! ! A7 A(1,5,6) 110.2622 estimate D2E/DX2 ! ! A8 A(1,5,7) 112.4164 estimate D2E/DX2 ! ! A9 A(1,5,16) 104.3977 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.0084 estimate D2E/DX2 ! ! A11 A(6,5,16) 108.3722 estimate D2E/DX2 ! ! A12 A(7,5,16) 112.2566 estimate D2E/DX2 ! ! A13 A(5,7,8) 105.5149 estimate D2E/DX2 ! ! A14 A(5,7,9) 116.7666 estimate D2E/DX2 ! ! A15 A(5,7,19) 111.5056 estimate D2E/DX2 ! ! A16 A(8,7,9) 109.2545 estimate D2E/DX2 ! ! A17 A(8,7,19) 100.0446 estimate D2E/DX2 ! ! A18 A(9,7,19) 112.1567 estimate D2E/DX2 ! ! A19 A(7,9,11) 116.7317 estimate D2E/DX2 ! ! A20 A(7,9,12) 122.0944 estimate D2E/DX2 ! ! A21 A(11,9,12) 120.5385 estimate D2E/DX2 ! ! A22 A(9,12,13) 112.2415 estimate D2E/DX2 ! ! A23 A(9,12,14) 111.0401 estimate D2E/DX2 ! ! A24 A(9,12,15) 112.0912 estimate D2E/DX2 ! ! A25 A(13,12,14) 107.5415 estimate D2E/DX2 ! ! A26 A(13,12,15) 106.3379 estimate D2E/DX2 ! ! A27 A(14,12,15) 107.2909 estimate D2E/DX2 ! ! A28 A(5,16,17) 109.3659 estimate D2E/DX2 ! ! A29 A(10,17,16) 100.7036 estimate D2E/DX2 ! ! A30 A(7,19,20) 109.4179 estimate D2E/DX2 ! ! A31 A(18,20,19) 100.0699 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -177.2755 estimate D2E/DX2 ! ! D2 D(2,1,5,7) -55.4151 estimate D2E/DX2 ! ! D3 D(2,1,5,16) 66.5157 estimate D2E/DX2 ! ! D4 D(3,1,5,6) -57.483 estimate D2E/DX2 ! ! D5 D(3,1,5,7) 64.3775 estimate D2E/DX2 ! ! D6 D(3,1,5,16) -173.6917 estimate D2E/DX2 ! ! D7 D(4,1,5,6) 61.908 estimate D2E/DX2 ! ! D8 D(4,1,5,7) -176.2315 estimate D2E/DX2 ! ! D9 D(4,1,5,16) -54.3007 estimate D2E/DX2 ! ! D10 D(1,5,7,8) -41.93 estimate D2E/DX2 ! ! D11 D(1,5,7,9) -163.4861 estimate D2E/DX2 ! ! D12 D(1,5,7,19) 65.7642 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 80.6404 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -40.9157 estimate D2E/DX2 ! ! D15 D(6,5,7,19) -171.6654 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -159.2813 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 79.1627 estimate D2E/DX2 ! ! D18 D(16,5,7,19) -51.587 estimate D2E/DX2 ! ! D19 D(1,5,16,17) 170.4865 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 52.9696 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -67.4776 estimate D2E/DX2 ! ! D22 D(5,7,9,11) -139.0424 estimate D2E/DX2 ! ! D23 D(5,7,9,12) 50.0565 estimate D2E/DX2 ! ! D24 D(8,7,9,11) 101.3846 estimate D2E/DX2 ! ! D25 D(8,7,9,12) -69.5165 estimate D2E/DX2 ! ! D26 D(19,7,9,11) -8.597 estimate D2E/DX2 ! ! D27 D(19,7,9,12) -179.4981 estimate D2E/DX2 ! ! D28 D(5,7,19,20) 75.3093 estimate D2E/DX2 ! ! D29 D(8,7,19,20) -173.4815 estimate D2E/DX2 ! ! D30 D(9,7,19,20) -57.7771 estimate D2E/DX2 ! ! D31 D(7,9,12,13) 42.2764 estimate D2E/DX2 ! ! D32 D(7,9,12,14) 162.6868 estimate D2E/DX2 ! ! D33 D(7,9,12,15) -77.3255 estimate D2E/DX2 ! ! D34 D(11,9,12,13) -128.2853 estimate D2E/DX2 ! ! D35 D(11,9,12,14) -7.8749 estimate D2E/DX2 ! ! D36 D(11,9,12,15) 112.1127 estimate D2E/DX2 ! ! D37 D(5,16,17,10) 85.2866 estimate D2E/DX2 ! ! D38 D(7,19,20,18) -98.1484 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829020 -1.367909 -0.912381 2 1 0 -2.415610 -0.500602 -1.232312 3 1 0 -1.512162 -1.917305 -1.805836 4 1 0 -2.465729 -2.023742 -0.311197 5 6 0 -0.604426 -0.937467 -0.107772 6 1 0 -0.001263 -1.813142 0.164116 7 6 0 0.291735 0.075230 -0.884669 8 1 0 0.333700 -0.303382 -1.924354 9 6 0 1.683467 0.271628 -0.374933 10 1 0 0.231574 0.755820 1.744611 11 1 0 2.061275 1.289258 -0.366360 12 6 0 2.592420 -0.877830 -0.086151 13 1 0 2.538116 -1.658115 -0.862955 14 1 0 3.634504 -0.548341 -0.021689 15 1 0 2.345591 -1.371939 0.867292 16 8 0 -1.147991 -0.371590 1.094265 17 8 0 -0.075093 -0.129229 2.039692 18 1 0 -1.316683 1.861139 0.463714 19 8 0 -0.388296 1.323842 -1.099708 20 8 0 -0.418416 2.083032 0.150801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094836 0.000000 3 H 1.095672 1.775442 0.000000 4 H 1.094046 1.780708 1.776109 0.000000 5 C 1.527189 2.176196 2.160437 2.164676 0.000000 6 H 2.167435 3.082506 2.484829 2.518704 1.097513 7 C 2.565350 2.789651 2.841265 3.512572 1.559560 8 H 2.614319 2.841922 2.454791 3.660426 2.140587 9 C 3.913374 4.258388 4.129280 4.742216 2.601488 10 H 3.976918 4.177110 4.774085 4.384946 2.645267 11 H 4.742686 4.898568 5.012344 5.610060 3.482978 12 C 4.524596 5.151345 4.570057 5.191207 3.197475 13 H 4.377047 5.100555 4.166648 5.047433 3.311375 14 H 5.595991 6.170232 5.616530 6.282791 4.257623 15 H 4.538131 5.276040 4.724965 4.996247 3.137215 16 O 2.341598 2.652633 3.306424 2.537984 1.435469 17 O 3.650387 4.040043 4.477775 3.851104 2.354792 18 H 3.547235 3.108370 4.411996 4.124693 2.943824 19 O 3.058807 2.730601 3.502389 4.017934 2.478743 20 O 3.876745 3.546400 4.585565 4.611998 3.037248 6 7 8 9 10 6 H 0.000000 7 C 2.179850 0.000000 8 H 2.598708 1.107273 0.000000 9 C 2.734073 1.495099 2.133826 0.000000 10 H 3.025185 2.716604 3.820163 2.614365 0.000000 11 H 3.763025 2.207664 2.819284 1.085534 2.844039 12 C 2.768507 2.615168 2.968299 1.493601 3.405010 13 H 2.743602 2.837461 2.796662 2.166218 4.236345 14 H 3.853965 3.508230 3.817780 2.145618 4.049763 15 H 2.489345 3.063003 3.603166 2.163988 3.125078 16 O 2.063549 2.487697 3.363350 3.254140 1.896629 17 O 2.521666 2.954362 3.988872 3.013907 0.982054 18 H 3.914132 2.755833 3.621020 3.497252 2.293366 19 O 3.404073 1.437955 1.961932 2.434061 2.965980 20 O 3.918465 2.368075 3.250680 2.824092 2.173525 11 12 13 14 15 11 H 0.000000 12 C 2.248756 0.000000 13 H 3.026713 1.102369 0.000000 14 H 2.443485 1.094832 1.772398 0.000000 15 H 2.946982 1.101872 1.764289 1.769152 0.000000 16 O 3.897593 3.954786 4.367292 4.914148 3.641062 17 O 3.516427 3.492168 4.194248 4.264511 2.962864 18 H 3.525148 4.804726 5.385599 5.527700 4.901828 19 O 2.557224 3.841787 4.184735 4.566193 4.313985 20 O 2.654506 4.229419 4.874932 4.835291 4.482178 16 17 18 19 20 16 O 0.000000 17 O 1.450407 0.000000 18 H 2.326184 2.826096 0.000000 19 O 2.874916 3.473520 1.896017 0.000000 20 O 2.729024 2.929143 0.976747 1.463233 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 6 0 -1.829020 -1.367909 -0.912381 2 1 0 -2.415610 -0.500602 -1.232312 3 1 0 -1.512162 -1.917305 -1.805836 4 1 0 -2.465729 -2.023742 -0.311197 5 6 0 -0.604426 -0.937467 -0.107772 6 1 0 -0.001263 -1.813142 0.164116 7 6 0 0.291735 0.075230 -0.884669 8 1 0 0.333700 -0.303382 -1.924354 9 6 0 1.683467 0.271628 -0.374933 10 1 0 0.231574 0.755820 1.744611 11 1 0 2.061275 1.289258 -0.366360 12 6 0 2.592420 -0.877830 -0.086151 13 1 0 2.538116 -1.658115 -0.862955 14 1 0 3.634504 -0.548342 -0.021689 15 1 0 2.345591 -1.371939 0.867292 16 8 0 -1.147991 -0.371590 1.094265 17 8 0 -0.075093 -0.129229 2.039692 18 1 0 -1.316683 1.861139 0.463714 19 8 0 -0.388296 1.323842 -1.099708 20 8 0 -0.418416 2.083032 0.150801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6568034 1.3631162 1.2651870 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 515.6378328917 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 = 515.6252546675 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.13D-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) = -497.833883316 A.U. after 16 cycles NFock= 16 Conv=0.87D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32497 -19.32139 -19.31985 -19.30974 -10.36139 Alpha occ. eigenvalues -- -10.35868 -10.30567 -10.29268 -10.29232 -1.23500 Alpha occ. eigenvalues -- -1.21930 -1.03661 -1.01435 -0.89611 -0.85567 Alpha occ. eigenvalues -- -0.78957 -0.72036 -0.68605 -0.64336 -0.60063 Alpha occ. eigenvalues -- -0.58750 -0.57388 -0.55797 -0.54412 -0.52894 Alpha occ. eigenvalues -- -0.51174 -0.49461 -0.48576 -0.48266 -0.46009 Alpha occ. eigenvalues -- -0.45586 -0.44440 -0.40051 -0.39822 -0.38607 Alpha occ. eigenvalues -- -0.35907 -0.27860 Alpha virt. eigenvalues -- 0.02739 0.03291 0.03844 0.03991 0.05046 Alpha virt. eigenvalues -- 0.05320 0.05797 0.05892 0.06602 0.07283 Alpha virt. eigenvalues -- 0.07957 0.08400 0.09256 0.10372 0.10994 Alpha virt. eigenvalues -- 0.11336 0.11488 0.11912 0.12221 0.12538 Alpha virt. eigenvalues -- 0.12792 0.13110 0.14223 0.14495 0.14895 Alpha virt. eigenvalues -- 0.15251 0.15640 0.15731 0.16477 0.16493 Alpha virt. eigenvalues -- 0.18476 0.18930 0.19252 0.19936 0.20629 Alpha virt. eigenvalues -- 0.20868 0.21312 0.21727 0.22002 0.23153 Alpha virt. eigenvalues -- 0.23683 0.24562 0.24815 0.24944 0.25468 Alpha virt. eigenvalues -- 0.25661 0.26219 0.26971 0.27603 0.27955 Alpha virt. eigenvalues -- 0.28225 0.28660 0.29239 0.29409 0.30402 Alpha virt. eigenvalues -- 0.30532 0.31058 0.31402 0.31911 0.32771 Alpha virt. eigenvalues -- 0.33259 0.33626 0.34881 0.34942 0.35316 Alpha virt. eigenvalues -- 0.35703 0.36372 0.36993 0.37340 0.37822 Alpha virt. eigenvalues -- 0.38370 0.39042 0.39284 0.39609 0.39843 Alpha virt. eigenvalues -- 0.40732 0.41239 0.41697 0.42130 0.42592 Alpha virt. eigenvalues -- 0.43355 0.43655 0.43979 0.44439 0.44738 Alpha virt. eigenvalues -- 0.45517 0.45779 0.46447 0.47279 0.47394 Alpha virt. eigenvalues -- 0.47722 0.48082 0.48365 0.49546 0.50240 Alpha virt. eigenvalues -- 0.50712 0.51075 0.51158 0.52233 0.52795 Alpha virt. eigenvalues -- 0.53117 0.53473 0.54067 0.54437 0.54695 Alpha virt. eigenvalues -- 0.55535 0.56084 0.56367 0.56964 0.58094 Alpha virt. eigenvalues -- 0.58436 0.58589 0.59246 0.59615 0.60338 Alpha virt. eigenvalues -- 0.61103 0.61294 0.63021 0.63502 0.64101 Alpha virt. eigenvalues -- 0.64708 0.65447 0.65859 0.66884 0.67913 Alpha virt. eigenvalues -- 0.68803 0.69648 0.70801 0.72222 0.73012 Alpha virt. eigenvalues -- 0.73781 0.74511 0.74626 0.75532 0.77057 Alpha virt. eigenvalues -- 0.77206 0.78254 0.78772 0.79203 0.79595 Alpha virt. eigenvalues -- 0.79988 0.81144 0.81434 0.81749 0.82998 Alpha virt. eigenvalues -- 0.84012 0.84921 0.85470 0.85950 0.86547 Alpha virt. eigenvalues -- 0.87019 0.87596 0.87703 0.88952 0.89415 Alpha virt. eigenvalues -- 0.89987 0.90720 0.91444 0.92862 0.92971 Alpha virt. eigenvalues -- 0.93307 0.93575 0.93870 0.94736 0.95922 Alpha virt. eigenvalues -- 0.96562 0.96947 0.97579 0.98099 0.98508 Alpha virt. eigenvalues -- 0.99637 0.99949 1.00168 1.01016 1.01321 Alpha virt. eigenvalues -- 1.01896 1.02158 1.02598 1.03416 1.05017 Alpha virt. eigenvalues -- 1.05823 1.06116 1.06450 1.07345 1.08425 Alpha virt. eigenvalues -- 1.09062 1.09922 1.10369 1.10878 1.11889 Alpha virt. eigenvalues -- 1.12074 1.13024 1.13394 1.14229 1.14560 Alpha virt. eigenvalues -- 1.15202 1.15362 1.16636 1.17305 1.18223 Alpha virt. eigenvalues -- 1.18381 1.18638 1.20187 1.21005 1.21463 Alpha virt. eigenvalues -- 1.21768 1.22884 1.23441 1.24070 1.25775 Alpha virt. eigenvalues -- 1.26159 1.27230 1.27906 1.28647 1.29324 Alpha virt. eigenvalues -- 1.29937 1.30466 1.31803 1.32275 1.33079 Alpha virt. eigenvalues -- 1.34095 1.34138 1.34794 1.36805 1.38071 Alpha virt. eigenvalues -- 1.38741 1.39411 1.39926 1.40232 1.41250 Alpha virt. eigenvalues -- 1.41660 1.43458 1.44057 1.44161 1.44959 Alpha virt. eigenvalues -- 1.45652 1.46900 1.47874 1.48104 1.49347 Alpha virt. eigenvalues -- 1.49515 1.50726 1.51698 1.52293 1.53240 Alpha virt. eigenvalues -- 1.53361 1.54596 1.55755 1.56256 1.56977 Alpha virt. eigenvalues -- 1.57663 1.58142 1.58739 1.59302 1.60572 Alpha virt. eigenvalues -- 1.60834 1.61663 1.62270 1.63151 1.63958 Alpha virt. eigenvalues -- 1.64484 1.64758 1.65671 1.66326 1.66917 Alpha virt. eigenvalues -- 1.68045 1.68698 1.69873 1.70345 1.71244 Alpha virt. eigenvalues -- 1.71636 1.73937 1.75301 1.75774 1.76774 Alpha virt. eigenvalues -- 1.77946 1.78055 1.78496 1.79437 1.79827 Alpha virt. eigenvalues -- 1.80142 1.81907 1.83053 1.83810 1.84475 Alpha virt. eigenvalues -- 1.85769 1.86215 1.86640 1.87097 1.88830 Alpha virt. eigenvalues -- 1.89452 1.90816 1.91137 1.92608 1.93769 Alpha virt. eigenvalues -- 1.94687 1.95116 1.97175 1.97816 1.98575 Alpha virt. eigenvalues -- 1.99773 2.00213 2.01656 2.03275 2.03587 Alpha virt. eigenvalues -- 2.05632 2.07152 2.08332 2.09308 2.10121 Alpha virt. eigenvalues -- 2.11622 2.12441 2.13108 2.13728 2.14589 Alpha virt. eigenvalues -- 2.15208 2.16166 2.17872 2.18730 2.20604 Alpha virt. eigenvalues -- 2.21225 2.22917 2.23357 2.24929 2.25134 Alpha virt. eigenvalues -- 2.26520 2.28055 2.28400 2.29465 2.30826 Alpha virt. eigenvalues -- 2.32465 2.34784 2.34994 2.37020 2.37570 Alpha virt. eigenvalues -- 2.39522 2.39949 2.40992 2.43354 2.44107 Alpha virt. eigenvalues -- 2.44659 2.45407 2.46586 2.48105 2.50279 Alpha virt. eigenvalues -- 2.54234 2.56100 2.58480 2.59738 2.60478 Alpha virt. eigenvalues -- 2.61683 2.65938 2.66470 2.67811 2.68621 Alpha virt. eigenvalues -- 2.69632 2.71281 2.73123 2.74695 2.75673 Alpha virt. eigenvalues -- 2.76748 2.78612 2.79361 2.81679 2.82940 Alpha virt. eigenvalues -- 2.85193 2.86833 2.89458 2.90046 2.91693 Alpha virt. eigenvalues -- 2.93038 2.94166 2.98291 2.98684 2.99715 Alpha virt. eigenvalues -- 3.02536 3.04572 3.06175 3.07102 3.10162 Alpha virt. eigenvalues -- 3.11940 3.14117 3.15547 3.17336 3.18232 Alpha virt. eigenvalues -- 3.20126 3.22294 3.23202 3.25176 3.25872 Alpha virt. eigenvalues -- 3.28080 3.28977 3.30470 3.31840 3.33989 Alpha virt. eigenvalues -- 3.34223 3.35733 3.38934 3.39410 3.41772 Alpha virt. eigenvalues -- 3.42402 3.43842 3.45552 3.45840 3.47486 Alpha virt. eigenvalues -- 3.49409 3.49713 3.51274 3.52796 3.53002 Alpha virt. eigenvalues -- 3.54183 3.55717 3.56025 3.58214 3.58826 Alpha virt. eigenvalues -- 3.59492 3.60924 3.62882 3.64040 3.65596 Alpha virt. eigenvalues -- 3.66352 3.66701 3.68095 3.70849 3.72263 Alpha virt. eigenvalues -- 3.72748 3.73764 3.74659 3.76667 3.77245 Alpha virt. eigenvalues -- 3.78018 3.80469 3.80806 3.82404 3.84340 Alpha virt. eigenvalues -- 3.85406 3.86153 3.88071 3.90405 3.92121 Alpha virt. eigenvalues -- 3.94320 3.95508 3.95974 3.97030 3.99588 Alpha virt. eigenvalues -- 3.99924 4.00459 4.01403 4.02652 4.03871 Alpha virt. eigenvalues -- 4.04321 4.06009 4.06882 4.09429 4.09895 Alpha virt. eigenvalues -- 4.11034 4.11993 4.14505 4.15738 4.17448 Alpha virt. eigenvalues -- 4.18634 4.20221 4.22022 4.23361 4.24075 Alpha virt. eigenvalues -- 4.24450 4.25771 4.26910 4.28426 4.30218 Alpha virt. eigenvalues -- 4.31339 4.32840 4.35373 4.35967 4.38597 Alpha virt. eigenvalues -- 4.39751 4.41092 4.41999 4.44273 4.46890 Alpha virt. eigenvalues -- 4.47359 4.48459 4.50934 4.52689 4.53105 Alpha virt. eigenvalues -- 4.54816 4.55411 4.58653 4.59175 4.61051 Alpha virt. eigenvalues -- 4.62395 4.62744 4.64477 4.65468 4.66076 Alpha virt. eigenvalues -- 4.67557 4.70489 4.72094 4.72805 4.76194 Alpha virt. eigenvalues -- 4.79619 4.80350 4.81036 4.82738 4.84490 Alpha virt. eigenvalues -- 4.85483 4.87044 4.88335 4.91797 4.93581 Alpha virt. eigenvalues -- 4.95249 4.96494 4.97224 4.98237 4.98946 Alpha virt. eigenvalues -- 5.01307 5.02738 5.04097 5.04393 5.07088 Alpha virt. eigenvalues -- 5.07908 5.10116 5.12665 5.13342 5.14991 Alpha virt. eigenvalues -- 5.16293 5.17978 5.20217 5.20982 5.21833 Alpha virt. eigenvalues -- 5.23500 5.24553 5.24682 5.26598 5.28583 Alpha virt. eigenvalues -- 5.31310 5.32442 5.35020 5.35214 5.38314 Alpha virt. eigenvalues -- 5.42357 5.46150 5.48033 5.49723 5.52848 Alpha virt. eigenvalues -- 5.54151 5.54463 5.58631 5.59490 5.65871 Alpha virt. eigenvalues -- 5.66783 5.69425 5.74578 5.77724 5.84136 Alpha virt. eigenvalues -- 5.87058 5.89494 5.89760 5.92545 5.94428 Alpha virt. eigenvalues -- 5.97477 6.00027 6.06009 6.10140 6.13636 Alpha virt. eigenvalues -- 6.15232 6.28115 6.34784 6.37666 6.40137 Alpha virt. eigenvalues -- 6.43933 6.44067 6.48126 6.48950 6.50931 Alpha virt. eigenvalues -- 6.53875 6.55947 6.56306 6.56740 6.58139 Alpha virt. eigenvalues -- 6.60783 6.62722 6.66679 6.70115 6.72583 Alpha virt. eigenvalues -- 6.74504 6.77580 6.80700 6.83539 6.85084 Alpha virt. eigenvalues -- 6.89181 6.93406 6.94473 6.94702 6.97856 Alpha virt. eigenvalues -- 6.98850 7.00513 7.02797 7.03735 7.06064 Alpha virt. eigenvalues -- 7.08404 7.10507 7.11905 7.13415 7.16245 Alpha virt. eigenvalues -- 7.26967 7.28356 7.30516 7.38029 7.44104 Alpha virt. eigenvalues -- 7.46943 7.59127 7.64648 7.69630 7.71362 Alpha virt. eigenvalues -- 7.78203 7.81504 8.14596 8.18490 8.33693 Alpha virt. eigenvalues -- 8.39712 15.04295 15.22634 15.40708 15.82320 Alpha virt. eigenvalues -- 16.41636 17.13754 17.64350 18.05483 19.10800 Beta occ. eigenvalues -- -19.32497 -19.32128 -19.31964 -19.30934 -10.36225 Beta occ. eigenvalues -- -10.35802 -10.29447 -10.29307 -10.29269 -1.23456 Beta occ. eigenvalues -- -1.21888 -1.03552 -1.01356 -0.88236 -0.84954 Beta occ. eigenvalues -- -0.78735 -0.71037 -0.67611 -0.64199 -0.59656 Beta occ. eigenvalues -- -0.58301 -0.56969 -0.55360 -0.54351 -0.52798 Beta occ. eigenvalues -- -0.49943 -0.48940 -0.48453 -0.47756 -0.45692 Beta occ. eigenvalues -- -0.45422 -0.44040 -0.39792 -0.39629 -0.38428 Beta occ. eigenvalues -- -0.35523 Beta virt. eigenvalues -- 0.01044 0.03058 0.03475 0.04008 0.04292 Beta virt. eigenvalues -- 0.05194 0.05569 0.06074 0.06139 0.06762 Beta virt. eigenvalues -- 0.07514 0.08059 0.08610 0.09336 0.10557 Beta virt. eigenvalues -- 0.11222 0.11593 0.11671 0.12215 0.12376 Beta virt. eigenvalues -- 0.12737 0.12921 0.13491 0.14589 0.14660 Beta virt. eigenvalues -- 0.15153 0.15367 0.15841 0.15889 0.16685 Beta virt. eigenvalues -- 0.16807 0.18538 0.19078 0.19371 0.20101 Beta virt. eigenvalues -- 0.20806 0.21091 0.21567 0.21810 0.22122 Beta virt. eigenvalues -- 0.23253 0.23899 0.24711 0.25074 0.25153 Beta virt. eigenvalues -- 0.25691 0.25900 0.26458 0.27251 0.27841 Beta virt. eigenvalues -- 0.28162 0.28489 0.28795 0.29352 0.29661 Beta virt. eigenvalues -- 0.30577 0.30934 0.31183 0.31817 0.32019 Beta virt. eigenvalues -- 0.32933 0.33456 0.33748 0.34972 0.35287 Beta virt. eigenvalues -- 0.35559 0.35824 0.36552 0.37203 0.37553 Beta virt. eigenvalues -- 0.38009 0.38554 0.39140 0.39394 0.39777 Beta virt. eigenvalues -- 0.39995 0.40912 0.41434 0.41849 0.42286 Beta virt. eigenvalues -- 0.43001 0.43526 0.43778 0.44076 0.44720 Beta virt. eigenvalues -- 0.44818 0.45628 0.46012 0.46667 0.47397 Beta virt. eigenvalues -- 0.47456 0.47963 0.48166 0.48436 0.49664 Beta virt. eigenvalues -- 0.50355 0.50902 0.51124 0.51334 0.52471 Beta virt. eigenvalues -- 0.52987 0.53214 0.53523 0.54139 0.54539 Beta virt. eigenvalues -- 0.54971 0.55669 0.56177 0.56575 0.57145 Beta virt. eigenvalues -- 0.58199 0.58609 0.58764 0.59279 0.59700 Beta virt. eigenvalues -- 0.60430 0.61188 0.61652 0.63216 0.63583 Beta virt. eigenvalues -- 0.64197 0.64804 0.65537 0.66116 0.66888 Beta virt. eigenvalues -- 0.67974 0.69259 0.69673 0.70902 0.72360 Beta virt. eigenvalues -- 0.73046 0.73893 0.74614 0.74657 0.75828 Beta virt. eigenvalues -- 0.77079 0.77283 0.78328 0.78809 0.79245 Beta virt. eigenvalues -- 0.79653 0.79999 0.81171 0.81632 0.81856 Beta virt. eigenvalues -- 0.83028 0.84048 0.85003 0.85552 0.86044 Beta virt. eigenvalues -- 0.86609 0.87198 0.87653 0.87809 0.88982 Beta virt. eigenvalues -- 0.89501 0.90012 0.90841 0.91499 0.92997 Beta virt. eigenvalues -- 0.93038 0.93425 0.93616 0.93947 0.94763 Beta virt. eigenvalues -- 0.96053 0.96698 0.97036 0.97749 0.98164 Beta virt. eigenvalues -- 0.98706 0.99741 1.00023 1.00216 1.01145 Beta virt. eigenvalues -- 1.01373 1.02106 1.02405 1.02685 1.03539 Beta virt. eigenvalues -- 1.05059 1.05884 1.06200 1.06532 1.07429 Beta virt. eigenvalues -- 1.08625 1.09204 1.10019 1.10388 1.10956 Beta virt. eigenvalues -- 1.11934 1.12071 1.13106 1.13423 1.14256 Beta virt. eigenvalues -- 1.14578 1.15191 1.15419 1.16697 1.17338 Beta virt. eigenvalues -- 1.18257 1.18424 1.18630 1.20227 1.21046 Beta virt. eigenvalues -- 1.21600 1.21769 1.22881 1.23508 1.24049 Beta virt. eigenvalues -- 1.25901 1.26133 1.27329 1.28019 1.28632 Beta virt. eigenvalues -- 1.29420 1.30109 1.30558 1.31871 1.32329 Beta virt. eigenvalues -- 1.33294 1.34123 1.34223 1.34823 1.36904 Beta virt. eigenvalues -- 1.38055 1.38899 1.39668 1.39998 1.40322 Beta virt. eigenvalues -- 1.41297 1.41789 1.43859 1.44140 1.44363 Beta virt. eigenvalues -- 1.45133 1.45705 1.47069 1.47990 1.48262 Beta virt. eigenvalues -- 1.49434 1.49746 1.50825 1.51958 1.52331 Beta virt. eigenvalues -- 1.53420 1.53572 1.54696 1.55856 1.56328 Beta virt. eigenvalues -- 1.57122 1.57793 1.58216 1.58851 1.59438 Beta virt. eigenvalues -- 1.60709 1.60932 1.61774 1.62438 1.63319 Beta virt. eigenvalues -- 1.64024 1.64563 1.64826 1.65844 1.66646 Beta virt. eigenvalues -- 1.67244 1.68144 1.68744 1.69953 1.70405 Beta virt. eigenvalues -- 1.71374 1.71780 1.74017 1.75472 1.76020 Beta virt. eigenvalues -- 1.76900 1.78092 1.78290 1.78694 1.79512 Beta virt. eigenvalues -- 1.80045 1.80438 1.82147 1.83138 1.84010 Beta virt. eigenvalues -- 1.84647 1.85984 1.86564 1.86698 1.87381 Beta virt. eigenvalues -- 1.89078 1.89549 1.91086 1.91394 1.92787 Beta virt. eigenvalues -- 1.93850 1.94764 1.95366 1.97503 1.98007 Beta virt. eigenvalues -- 1.98898 1.99947 2.00280 2.01734 2.03330 Beta virt. eigenvalues -- 2.03770 2.05721 2.07357 2.08429 2.09646 Beta virt. eigenvalues -- 2.10381 2.11808 2.12490 2.13345 2.13944 Beta virt. eigenvalues -- 2.14662 2.15293 2.16188 2.18147 2.18787 Beta virt. eigenvalues -- 2.20979 2.21375 2.23198 2.23452 2.25042 Beta virt. eigenvalues -- 2.25396 2.26754 2.28272 2.28543 2.29637 Beta virt. eigenvalues -- 2.31001 2.32658 2.35088 2.35116 2.37202 Beta virt. eigenvalues -- 2.37618 2.39667 2.40095 2.41165 2.43498 Beta virt. eigenvalues -- 2.44194 2.44800 2.45532 2.46823 2.48393 Beta virt. eigenvalues -- 2.50547 2.54324 2.56276 2.58663 2.59847 Beta virt. eigenvalues -- 2.60544 2.61767 2.65985 2.66568 2.68069 Beta virt. eigenvalues -- 2.68680 2.69953 2.71336 2.73185 2.74869 Beta virt. eigenvalues -- 2.75801 2.76847 2.78741 2.79666 2.81743 Beta virt. eigenvalues -- 2.83028 2.85414 2.86896 2.89527 2.90165 Beta virt. eigenvalues -- 2.91917 2.93102 2.94538 2.98589 2.98841 Beta virt. eigenvalues -- 2.99956 3.02627 3.04850 3.06550 3.07304 Beta virt. eigenvalues -- 3.10367 3.13258 3.14535 3.16057 3.17614 Beta virt. eigenvalues -- 3.18435 3.20647 3.23145 3.23416 3.25426 Beta virt. eigenvalues -- 3.26205 3.28623 3.29252 3.31109 3.32015 Beta virt. eigenvalues -- 3.34512 3.34756 3.36565 3.39298 3.39941 Beta virt. eigenvalues -- 3.42059 3.42943 3.44362 3.45816 3.46102 Beta virt. eigenvalues -- 3.47929 3.49690 3.50255 3.52030 3.53226 Beta virt. eigenvalues -- 3.53516 3.54902 3.55944 3.56714 3.58523 Beta virt. eigenvalues -- 3.59157 3.59871 3.61576 3.63146 3.64760 Beta virt. eigenvalues -- 3.66521 3.67130 3.67403 3.68648 3.71811 Beta virt. eigenvalues -- 3.72548 3.73294 3.74171 3.75327 3.76858 Beta virt. eigenvalues -- 3.77754 3.78580 3.80854 3.81271 3.82878 Beta virt. eigenvalues -- 3.85242 3.86120 3.87003 3.88517 3.90870 Beta virt. eigenvalues -- 3.92740 3.94549 3.95914 3.96446 3.97571 Beta virt. eigenvalues -- 3.99818 4.00323 4.00878 4.01665 4.03201 Beta virt. eigenvalues -- 4.04172 4.04652 4.06201 4.07174 4.09770 Beta virt. eigenvalues -- 4.10335 4.11360 4.12411 4.14822 4.15973 Beta virt. eigenvalues -- 4.17657 4.19087 4.20665 4.22360 4.23688 Beta virt. eigenvalues -- 4.24455 4.24699 4.26213 4.27602 4.28746 Beta virt. eigenvalues -- 4.30356 4.31590 4.33050 4.35812 4.36186 Beta virt. eigenvalues -- 4.38875 4.39915 4.41382 4.42324 4.44528 Beta virt. eigenvalues -- 4.47050 4.47691 4.48873 4.51424 4.52931 Beta virt. eigenvalues -- 4.53526 4.54947 4.55942 4.58892 4.59423 Beta virt. eigenvalues -- 4.61490 4.62451 4.62904 4.64756 4.65876 Beta virt. eigenvalues -- 4.66301 4.67749 4.70729 4.72304 4.73197 Beta virt. eigenvalues -- 4.76453 4.79856 4.80592 4.81168 4.82996 Beta virt. eigenvalues -- 4.84809 4.85897 4.87271 4.88714 4.92155 Beta virt. eigenvalues -- 4.93821 4.95486 4.96653 4.97464 4.98535 Beta virt. eigenvalues -- 4.99269 5.01510 5.02906 5.04242 5.04587 Beta virt. eigenvalues -- 5.07319 5.08128 5.10481 5.12999 5.13587 Beta virt. eigenvalues -- 5.15605 5.16528 5.18381 5.20482 5.21175 Beta virt. eigenvalues -- 5.22007 5.23756 5.24676 5.24895 5.27015 Beta virt. eigenvalues -- 5.28791 5.31615 5.32599 5.35235 5.35445 Beta virt. eigenvalues -- 5.38459 5.42640 5.46461 5.48234 5.50011 Beta virt. eigenvalues -- 5.53049 5.54462 5.54926 5.58809 5.59762 Beta virt. eigenvalues -- 5.66072 5.66997 5.69708 5.74731 5.78153 Beta virt. eigenvalues -- 5.84315 5.87229 5.89658 5.90125 5.92741 Beta virt. eigenvalues -- 5.94503 5.97778 6.00448 6.06074 6.10199 Beta virt. eigenvalues -- 6.13692 6.15268 6.28165 6.34839 6.37975 Beta virt. eigenvalues -- 6.40278 6.44120 6.44150 6.48306 6.49149 Beta virt. eigenvalues -- 6.50966 6.53914 6.55980 6.56362 6.56781 Beta virt. eigenvalues -- 6.58197 6.60859 6.62771 6.66716 6.70155 Beta virt. eigenvalues -- 6.72614 6.74525 6.77612 6.80727 6.83574 Beta virt. eigenvalues -- 6.85105 6.89216 6.93461 6.94506 6.94727 Beta virt. eigenvalues -- 6.97894 6.98884 7.00567 7.02846 7.03793 Beta virt. eigenvalues -- 7.06104 7.08458 7.10559 7.11952 7.13455 Beta virt. eigenvalues -- 7.16302 7.27003 7.28402 7.30559 7.38080 Beta virt. eigenvalues -- 7.44146 7.46974 7.59156 7.64676 7.69668 Beta virt. eigenvalues -- 7.71391 7.78237 7.81515 8.14637 8.18533 Beta virt. eigenvalues -- 8.33719 8.39735 15.04378 15.22668 15.40752 Beta virt. eigenvalues -- 15.82433 16.42935 17.13948 17.64392 18.05581 Beta virt. eigenvalues -- 19.11226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.587794 0.417330 0.397644 0.473367 -0.460564 -0.282903 2 H 0.417330 0.402016 -0.002074 -0.011507 -0.047118 0.001715 3 H 0.397644 -0.002074 0.372092 -0.016840 0.000740 -0.006768 4 H 0.473367 -0.011507 -0.016840 0.404658 -0.085118 -0.058639 5 C -0.460564 -0.047118 0.000740 -0.085118 5.906417 0.293396 6 H -0.282903 0.001715 -0.006768 -0.058639 0.293396 0.855471 7 C 0.005027 -0.039323 0.010008 0.002658 0.003252 -0.041446 8 H -0.050317 -0.023892 -0.023505 0.007416 -0.001332 0.008832 9 C 0.017587 0.009752 0.011032 -0.006177 -0.069024 0.016652 10 H 0.002504 -0.000914 0.000380 -0.000217 -0.001420 -0.000161 11 H 0.000367 -0.000138 0.001211 -0.000689 -0.029423 -0.009733 12 C -0.009487 -0.003064 0.000174 0.000325 -0.039353 -0.007362 13 H 0.003542 -0.000039 0.000937 0.000220 0.007236 -0.017905 14 H 0.000150 -0.000029 -0.000383 0.000144 -0.004182 0.002001 15 H -0.000095 -0.000047 0.000554 -0.000295 0.000248 -0.000615 16 O 0.125348 0.007834 -0.005910 0.033713 -0.181591 -0.124786 17 O -0.002493 -0.001126 0.001818 -0.003550 -0.010681 -0.057840 18 H -0.000849 0.002954 0.000740 -0.000917 -0.029521 0.004990 19 O 0.025831 0.011976 -0.012725 0.008352 0.098874 0.009195 20 O -0.002607 0.000296 0.001314 -0.000999 -0.000294 -0.002533 7 8 9 10 11 12 1 C 0.005027 -0.050317 0.017587 0.002504 0.000367 -0.009487 2 H -0.039323 -0.023892 0.009752 -0.000914 -0.000138 -0.003064 3 H 0.010008 -0.023505 0.011032 0.000380 0.001211 0.000174 4 H 0.002658 0.007416 -0.006177 -0.000217 -0.000689 0.000325 5 C 0.003252 -0.001332 -0.069024 -0.001420 -0.029423 -0.039353 6 H -0.041446 0.008832 0.016652 -0.000161 -0.009733 -0.007362 7 C 6.024439 0.230924 -0.351816 -0.009227 -0.151831 0.100724 8 H 0.230924 0.707865 -0.401644 0.001737 -0.046605 0.037856 9 C -0.351816 -0.401644 7.574984 0.013016 0.371309 -0.369060 10 H -0.009227 0.001737 0.013016 0.516760 0.000552 0.007778 11 H -0.151831 -0.046605 0.371309 0.000552 0.716198 -0.102864 12 C 0.100724 0.037856 -0.369060 0.007778 -0.102864 5.956533 13 H -0.005568 -0.011791 0.019456 -0.000252 0.007533 0.348479 14 H 0.022847 0.010493 -0.120357 0.001889 -0.055043 0.504191 15 H -0.029159 -0.003143 0.043816 -0.004863 0.004756 0.338117 16 O 0.047484 0.003743 0.014152 0.034513 0.007331 0.015158 17 O 0.018518 -0.003577 -0.022010 0.147211 -0.012174 0.000984 18 H 0.031269 -0.002445 -0.004678 -0.004842 0.002269 0.001163 19 O -0.360040 0.018649 -0.046406 -0.000793 0.011336 -0.003742 20 O -0.094806 -0.009159 0.028918 -0.003295 -0.033966 0.007359 13 14 15 16 17 18 1 C 0.003542 0.000150 -0.000095 0.125348 -0.002493 -0.000849 2 H -0.000039 -0.000029 -0.000047 0.007834 -0.001126 0.002954 3 H 0.000937 -0.000383 0.000554 -0.005910 0.001818 0.000740 4 H 0.000220 0.000144 -0.000295 0.033713 -0.003550 -0.000917 5 C 0.007236 -0.004182 0.000248 -0.181591 -0.010681 -0.029521 6 H -0.017905 0.002001 -0.000615 -0.124786 -0.057840 0.004990 7 C -0.005568 0.022847 -0.029159 0.047484 0.018518 0.031269 8 H -0.011791 0.010493 -0.003143 0.003743 -0.003577 -0.002445 9 C 0.019456 -0.120357 0.043816 0.014152 -0.022010 -0.004678 10 H -0.000252 0.001889 -0.004863 0.034513 0.147211 -0.004842 11 H 0.007533 -0.055043 0.004756 0.007331 -0.012174 0.002269 12 C 0.348479 0.504191 0.338117 0.015158 0.000984 0.001163 13 H 0.347178 -0.014721 0.009938 0.000043 0.000634 0.000048 14 H -0.014721 0.489624 -0.030172 -0.000261 0.007596 -0.000165 15 H 0.009938 -0.030172 0.369845 -0.003937 -0.003721 0.000362 16 O 0.000043 -0.000261 -0.003937 8.758868 -0.198019 0.003716 17 O 0.000634 0.007596 -0.003721 -0.198019 8.580392 0.005663 18 H 0.000048 -0.000165 0.000362 0.003716 0.005663 0.553403 19 O -0.001231 -0.000733 0.001250 -0.035630 0.010302 0.032035 20 O -0.000124 0.001370 0.001072 0.003282 -0.016131 0.177097 19 20 1 C 0.025831 -0.002607 2 H 0.011976 0.000296 3 H -0.012725 0.001314 4 H 0.008352 -0.000999 5 C 0.098874 -0.000294 6 H 0.009195 -0.002533 7 C -0.360040 -0.094806 8 H 0.018649 -0.009159 9 C -0.046406 0.028918 10 H -0.000793 -0.003295 11 H 0.011336 -0.033966 12 C -0.003742 0.007359 13 H -0.001231 -0.000124 14 H -0.000733 0.001370 15 H 0.001250 0.001072 16 O -0.035630 0.003282 17 O 0.010302 -0.016131 18 H 0.032035 0.177097 19 O 8.925915 -0.137615 20 O -0.137615 8.466673 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.026520 0.006054 0.002138 -0.004271 -0.012456 0.000900 2 H 0.006054 -0.004638 0.001056 0.002000 -0.001674 -0.002885 3 H 0.002138 0.001056 -0.000784 -0.000695 -0.000472 -0.000363 4 H -0.004271 0.002000 -0.000695 -0.001338 -0.000369 0.002731 5 C -0.012456 -0.001674 -0.000472 -0.000369 0.077409 0.006614 6 H 0.000900 -0.002885 -0.000363 0.002731 0.006614 -0.018107 7 C -0.021227 -0.005966 -0.002648 0.002539 -0.015457 0.003184 8 H -0.008161 0.003383 -0.001832 -0.000857 -0.000916 0.010070 9 C 0.008172 0.000045 0.001923 0.000043 -0.009518 -0.016881 10 H 0.000291 0.000137 0.000082 -0.000112 -0.002347 0.000483 11 H -0.001175 -0.000200 -0.000114 0.000003 -0.003730 -0.000484 12 C -0.001740 0.000343 -0.000443 -0.000199 -0.005176 0.002842 13 H -0.000178 0.000035 -0.000064 -0.000033 -0.000015 -0.000962 14 H 0.000182 0.000033 0.000035 -0.000011 -0.000342 0.000713 15 H 0.000469 0.000038 0.000094 0.000017 0.001266 -0.000598 16 O -0.000273 -0.000620 -0.000135 0.000385 -0.006802 0.001034 17 O 0.002608 0.000238 0.000211 -0.000090 0.002346 -0.001365 18 H -0.000360 -0.000022 -0.000027 -0.000006 0.000287 0.000055 19 O 0.003470 0.001067 0.000335 -0.000011 0.002633 -0.000771 20 O -0.000259 0.000044 0.000002 -0.000031 0.000415 0.000238 7 8 9 10 11 12 1 C -0.021227 -0.008161 0.008172 0.000291 -0.001175 -0.001740 2 H -0.005966 0.003383 0.000045 0.000137 -0.000200 0.000343 3 H -0.002648 -0.001832 0.001923 0.000082 -0.000114 -0.000443 4 H 0.002539 -0.000857 0.000043 -0.000112 0.000003 -0.000199 5 C -0.015457 -0.000916 -0.009518 -0.002347 -0.003730 -0.005176 6 H 0.003184 0.010070 -0.016881 0.000483 -0.000484 0.002842 7 C 0.001966 0.071933 -0.136469 0.001242 0.009349 0.039718 8 H 0.071933 -0.024708 0.017474 -0.000843 0.006518 -0.001066 9 C -0.136469 0.017474 1.388427 0.008214 -0.072808 -0.101181 10 H 0.001242 -0.000843 0.008214 -0.004868 0.000512 -0.000378 11 H 0.009349 0.006518 -0.072808 0.000512 -0.081280 0.011314 12 C 0.039718 -0.001066 -0.101181 -0.000378 0.011314 -0.012314 13 H 0.005416 0.001686 -0.022429 -0.000099 -0.000201 0.020090 14 H -0.001147 -0.001462 0.017442 -0.000113 -0.002073 -0.003275 15 H -0.005677 -0.000080 -0.009416 0.000103 -0.000134 0.010246 16 O 0.004224 0.000764 0.001920 -0.000332 0.001013 -0.000071 17 O -0.005843 -0.000603 -0.015297 0.002001 -0.002450 0.003633 18 H 0.000431 0.000065 0.000338 0.000097 -0.000103 -0.000083 19 O -0.000201 -0.005404 0.000455 -0.000227 0.000985 -0.002638 20 O 0.000904 0.000003 -0.003696 -0.000387 0.001028 0.000591 13 14 15 16 17 18 1 C -0.000178 0.000182 0.000469 -0.000273 0.002608 -0.000360 2 H 0.000035 0.000033 0.000038 -0.000620 0.000238 -0.000022 3 H -0.000064 0.000035 0.000094 -0.000135 0.000211 -0.000027 4 H -0.000033 -0.000011 0.000017 0.000385 -0.000090 -0.000006 5 C -0.000015 -0.000342 0.001266 -0.006802 0.002346 0.000287 6 H -0.000962 0.000713 -0.000598 0.001034 -0.001365 0.000055 7 C 0.005416 -0.001147 -0.005677 0.004224 -0.005843 0.000431 8 H 0.001686 -0.001462 -0.000080 0.000764 -0.000603 0.000065 9 C -0.022429 0.017442 -0.009416 0.001920 -0.015297 0.000338 10 H -0.000099 -0.000113 0.000103 -0.000332 0.002001 0.000097 11 H -0.000201 -0.002073 -0.000134 0.001013 -0.002450 -0.000103 12 C 0.020090 -0.003275 0.010246 -0.000071 0.003633 -0.000083 13 H 0.017211 0.001680 -0.003670 0.000073 -0.000028 0.000025 14 H 0.001680 0.001565 -0.000766 -0.000122 0.000359 -0.000022 15 H -0.003670 -0.000766 0.040007 -0.000024 0.001089 -0.000055 16 O 0.000073 -0.000122 -0.000024 0.005351 -0.001414 -0.000063 17 O -0.000028 0.000359 0.001089 -0.001414 0.020650 -0.000139 18 H 0.000025 -0.000022 -0.000055 -0.000063 -0.000139 -0.000371 19 O 0.000074 -0.000043 0.000033 -0.001353 0.001252 -0.000464 20 O 0.000094 0.000020 -0.000079 -0.000003 0.000774 0.000454 19 20 1 C 0.003470 -0.000259 2 H 0.001067 0.000044 3 H 0.000335 0.000002 4 H -0.000011 -0.000031 5 C 0.002633 0.000415 6 H -0.000771 0.000238 7 C -0.000201 0.000904 8 H -0.005404 0.000003 9 C 0.000455 -0.003696 10 H -0.000227 -0.000387 11 H 0.000985 0.001028 12 C -0.002638 0.000591 13 H 0.000074 0.000094 14 H -0.000043 0.000020 15 H 0.000033 -0.000079 16 O -0.001353 -0.000003 17 O 0.001252 0.000774 18 H -0.000464 0.000454 19 O 0.002711 -0.000851 20 O -0.000851 0.009999 Mulliken charges and spin densities: 1 2 1 C -1.247177 0.000704 2 H 0.275396 -0.001532 3 H 0.269561 -0.001699 4 H 0.254095 -0.000303 5 C 0.649458 0.031697 6 H 0.418441 -0.013553 7 C 0.586066 -0.053729 8 H 0.549894 0.065962 9 C -0.729502 1.056758 10 H 0.299644 0.003458 11 H 0.319604 -0.134028 12 C -0.783907 -0.039787 13 H 0.306386 0.018706 14 H 0.185744 0.012653 15 H 0.306089 0.032862 16 O -0.505051 0.003550 17 O -0.441796 0.007932 18 H 0.227708 0.000037 19 O -0.554799 0.001051 20 O -0.385854 0.009261 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.448125 -0.002829 5 C 1.067899 0.018144 7 C 1.135960 0.012234 9 C -0.409898 0.922730 12 C 0.014312 0.024434 16 O -0.505051 0.003550 17 O -0.142152 0.011390 19 O -0.554799 0.001051 20 O -0.158146 0.009298 Electronic spatial extent (au): = 1227.4921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5941 Y= -1.4237 Z= -1.3611 Tot= 2.0573 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9876 YY= -55.6888 ZZ= -58.8724 XY= -0.7656 XZ= 1.1616 YZ= 5.7002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1953 YY= -0.5058 ZZ= -3.6894 XY= -0.7656 XZ= 1.1616 YZ= 5.7002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.4807 YYY= -0.0985 ZZZ= -1.6228 XYY= -6.5463 XXY= 8.0106 XXZ= 2.7611 XZZ= 0.2648 YZZ= 4.9093 YYZ= 8.3534 XYZ= -2.8104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -690.5355 YYYY= -482.9221 ZZZZ= -400.8844 XXXY= -6.0901 XXXZ= 1.2264 YYYX= -4.0237 YYYZ= 4.0751 ZZZX= 3.4298 ZZZY= 12.7689 XXYY= -182.5347 XXZZ= -190.0059 YYZZ= -137.6642 XXYZ= 1.8786 YYXZ= -6.7284 ZZXY= -2.1152 N-N= 5.156252546675D+02 E-N=-2.198199268387D+03 KE= 4.946531160895D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00119 -1.33432 -0.47612 -0.44508 2 H(1) 0.00006 0.28643 0.10220 0.09554 3 H(1) 0.00005 0.20824 0.07430 0.06946 4 H(1) 0.00003 0.12883 0.04597 0.04297 5 C(13) 0.02377 26.72481 9.53608 8.91444 6 H(1) -0.00049 -2.20904 -0.78824 -0.73685 7 C(13) -0.03151 -35.42680 -12.64116 -11.81711 8 H(1) 0.02260 101.00359 36.04059 33.69117 9 C(13) 0.03520 39.57475 14.12125 13.20072 10 H(1) -0.00051 -2.29241 -0.81799 -0.76467 11 H(1) -0.01380 -61.70594 -22.01821 -20.58289 12 C(13) -0.02735 -30.74605 -10.97096 -10.25578 13 H(1) 0.01597 71.36267 25.46397 23.80402 14 H(1) 0.00176 7.84607 2.79967 2.61717 15 H(1) 0.02481 110.91715 39.57800 36.99798 16 O(17) 0.00075 -0.45486 -0.16231 -0.15173 17 O(17) 0.00144 -0.87191 -0.31112 -0.29084 18 H(1) -0.00003 -0.13080 -0.04667 -0.04363 19 O(17) 0.01024 -6.20962 -2.21575 -2.07131 20 O(17) 0.00055 -0.33411 -0.11922 -0.11145 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002210 -0.001490 -0.000720 2 Atom 0.003546 -0.002037 -0.001509 3 Atom 0.001677 -0.000374 -0.001303 4 Atom 0.001855 -0.000590 -0.001265 5 Atom 0.005424 0.005199 -0.010624 6 Atom 0.000548 0.005637 -0.006184 7 Atom 0.009955 -0.008418 -0.001537 8 Atom 0.005398 -0.006603 0.001205 9 Atom -0.419950 -0.555508 0.975458 10 Atom -0.001636 -0.003459 0.005095 11 Atom -0.050998 0.055116 -0.004118 12 Atom -0.004056 0.001630 0.002426 13 Atom -0.003308 0.011516 -0.008208 14 Atom 0.011218 -0.004848 -0.006370 15 Atom -0.005473 0.006870 -0.001398 16 Atom -0.000725 0.002320 -0.001595 17 Atom 0.017499 -0.032685 0.015186 18 Atom 0.004660 -0.001879 -0.002781 19 Atom -0.000828 0.004290 -0.003463 20 Atom -0.003347 -0.024609 0.027956 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003375 0.001673 0.001608 2 Atom 0.000740 0.001099 0.000091 3 Atom 0.002936 0.001203 0.001127 4 Atom 0.002034 -0.000005 0.000024 5 Atom 0.031467 -0.018584 -0.023053 6 Atom 0.006238 -0.000840 -0.003003 7 Atom 0.001540 0.010928 -0.005612 8 Atom 0.003536 0.010847 0.006196 9 Atom -0.025750 -0.468425 0.090944 10 Atom -0.001176 -0.013517 0.002051 11 Atom 0.046134 -0.019643 0.008577 12 Atom -0.011819 -0.004173 -0.003806 13 Atom -0.007902 -0.001005 0.004194 14 Atom -0.009717 0.003849 -0.000999 15 Atom -0.006990 0.003732 -0.011190 16 Atom 0.015515 -0.013782 -0.017010 17 Atom 0.022928 -0.055454 -0.023802 18 Atom -0.003138 -0.001917 0.000371 19 Atom -0.010213 0.006982 -0.009139 20 Atom -0.006109 0.026264 -0.003968 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0036 -0.485 -0.173 -0.162 -0.4376 0.8693 -0.2299 1 C(13) Bbb -0.0015 -0.198 -0.071 -0.066 -0.4299 0.0223 0.9026 Bcc 0.0051 0.683 0.244 0.228 0.7897 0.4938 0.3640 Baa -0.0021 -1.142 -0.407 -0.381 -0.1512 0.9809 0.1220 2 H(1) Bbb -0.0017 -0.922 -0.329 -0.308 -0.1816 -0.1489 0.9720 Bcc 0.0039 2.064 0.736 0.688 0.9717 0.1249 0.2007 Baa -0.0025 -1.345 -0.480 -0.449 -0.4988 0.8237 -0.2697 3 H(1) Bbb -0.0017 -0.919 -0.328 -0.307 -0.3848 0.0683 0.9205 Bcc 0.0042 2.264 0.808 0.755 0.7766 0.5629 0.2829 Baa -0.0017 -0.930 -0.332 -0.310 -0.4917 0.8694 -0.0485 4 H(1) Bbb -0.0013 -0.674 -0.241 -0.225 -0.0253 0.0414 0.9988 Bcc 0.0030 1.604 0.572 0.535 0.8704 0.4923 0.0017 Baa -0.0284 -3.816 -1.362 -1.273 -0.3778 0.7373 0.5600 5 C(13) Bbb -0.0225 -3.014 -1.075 -1.005 0.6823 -0.1872 0.7067 Bcc 0.0509 6.830 2.437 2.278 0.6259 0.6491 -0.4323 Baa -0.0070 -3.730 -1.331 -1.244 -0.1366 0.2926 0.9464 6 H(1) Bbb -0.0034 -1.798 -0.642 -0.600 0.8313 -0.4857 0.2701 Bcc 0.0104 5.528 1.973 1.844 0.5387 0.8237 -0.1769 Baa -0.0139 -1.868 -0.667 -0.623 -0.3274 0.7180 0.6142 7 C(13) Bbb -0.0027 -0.367 -0.131 -0.123 0.4203 0.6929 -0.5859 Bcc 0.0167 2.236 0.798 0.746 0.8462 -0.0663 0.5286 Baa -0.0106 -5.663 -2.021 -1.889 0.2611 0.7355 -0.6252 8 H(1) Bbb -0.0057 -3.041 -1.085 -1.014 0.6422 -0.6159 -0.4563 Bcc 0.0163 8.705 3.106 2.904 0.7207 0.2824 0.6332 Baa -0.5638 -75.654 -26.995 -25.235 0.8009 -0.5319 0.2751 9 C(13) Bbb -0.5597 -75.100 -26.798 -25.051 0.5235 0.8449 0.1097 Bcc 1.1234 150.755 53.793 50.286 -0.2908 0.0562 0.9551 Baa -0.0122 -6.517 -2.325 -2.174 0.7853 -0.0392 0.6179 10 H(1) Bbb -0.0037 -1.989 -0.710 -0.664 0.1047 0.9920 -0.0701 Bcc 0.0159 8.506 3.035 2.837 -0.6102 0.1198 0.7831 Baa -0.0747 -39.876 -14.229 -13.301 0.8956 -0.3373 0.2901 11 H(1) Bbb 0.0024 1.255 0.448 0.418 -0.2772 0.0868 0.9569 Bcc 0.0724 38.622 13.781 12.883 0.3480 0.9374 0.0157 Baa -0.0152 -2.036 -0.727 -0.679 0.7451 0.5932 0.3049 12 C(13) Bbb 0.0042 0.564 0.201 0.188 -0.2748 -0.1435 0.9507 Bcc 0.0110 1.472 0.525 0.491 -0.6077 0.7922 -0.0561 Baa -0.0092 -4.899 -1.748 -1.634 -0.1967 -0.2663 0.9436 13 H(1) Bbb -0.0065 -3.474 -1.240 -1.159 0.9013 0.3297 0.2809 Bcc 0.0157 8.374 2.988 2.793 -0.3859 0.9058 0.1752 Baa -0.0096 -5.136 -1.833 -1.713 0.4472 0.8537 -0.2669 14 H(1) Bbb -0.0068 -3.647 -1.301 -1.217 -0.0333 0.3140 0.9488 Bcc 0.0165 8.783 3.134 2.930 0.8938 -0.4155 0.1688 Baa -0.0097 -5.179 -1.848 -1.728 0.4768 0.6210 0.6221 15 H(1) Bbb -0.0077 -4.093 -1.461 -1.365 0.8164 -0.0503 -0.5754 Bcc 0.0174 9.272 3.309 3.093 -0.3260 0.7822 -0.5309 Baa -0.0168 1.213 0.433 0.405 -0.0107 0.6703 0.7421 16 O(17) Bbb -0.0143 1.033 0.369 0.345 0.8371 -0.3999 0.3733 Bcc 0.0310 -2.246 -0.801 -0.749 0.5469 0.6252 -0.5568 Baa -0.0425 3.076 1.097 1.026 -0.0068 0.9267 0.3758 17 O(17) Bbb -0.0389 2.813 1.004 0.938 0.7288 -0.2527 0.6364 Bcc 0.0814 -5.888 -2.101 -1.964 0.6847 0.2782 -0.6737 Baa -0.0035 -1.882 -0.672 -0.628 0.3902 0.5826 0.7130 18 H(1) Bbb -0.0028 -1.493 -0.533 -0.498 0.1348 0.7298 -0.6702 Bcc 0.0063 3.375 1.204 1.126 0.9108 -0.3577 -0.2062 Baa -0.0095 0.691 0.246 0.230 -0.1755 0.4491 0.8761 19 O(17) Bbb -0.0088 0.636 0.227 0.212 0.8215 0.5572 -0.1210 Bcc 0.0183 -1.326 -0.473 -0.442 -0.5425 0.6985 -0.4667 Baa -0.0266 1.922 0.686 0.641 0.3669 0.9238 -0.1095 20 O(17) Bbb -0.0169 1.225 0.437 0.409 0.7868 -0.3710 -0.4932 Bcc 0.0435 -3.147 -1.123 -1.050 0.4962 -0.0948 0.8630 --------------------------------------------------------------------------------- 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 6 0.001409782 0.000241629 0.000103765 2 1 0.002454052 -0.002372636 0.001386665 3 1 -0.000725671 0.002154471 0.003374993 4 1 0.002634136 0.002473444 -0.001848369 5 6 -0.002140142 0.003342051 0.003985823 6 1 -0.001192828 0.002609885 -0.001149005 7 6 -0.003599602 0.004173037 -0.000815655 8 1 0.000523084 0.000466458 0.003788644 9 6 -0.000797732 -0.001427233 -0.000322003 10 1 -0.003433762 -0.010241432 0.002717345 11 1 -0.001420674 -0.003604334 0.000089149 12 6 -0.000359307 0.000146682 -0.000208747 13 1 -0.000536017 0.003271294 0.002649154 14 1 -0.004171317 -0.000924713 -0.000276018 15 1 -0.000091912 0.002254032 -0.003279646 16 8 0.014783915 -0.001138672 0.003679736 17 8 -0.008341135 0.006823023 -0.014986334 18 1 0.010759538 0.001716875 -0.003466080 19 8 0.003719075 0.000858940 0.016026409 20 8 -0.009473480 -0.010822800 -0.011449826 ------------------------------------------------------------------- Cartesian Forces: Max 0.016026409 RMS 0.005234837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017501785 RMS 0.004064838 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00406 0.00458 0.00628 0.00831 Eigenvalues --- 0.00851 0.00877 0.01190 0.01223 0.03791 Eigenvalues --- 0.04209 0.04840 0.05237 0.05586 0.05733 Eigenvalues --- 0.07088 0.07171 0.07468 0.08658 0.15821 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16428 0.19440 Eigenvalues --- 0.19645 0.20919 0.22029 0.25000 0.25000 Eigenvalues --- 0.26854 0.29685 0.32890 0.32897 0.33058 Eigenvalues --- 0.33421 0.33476 0.33959 0.34165 0.34260 Eigenvalues --- 0.34260 0.34349 0.35334 0.36563 0.38192 Eigenvalues --- 0.39867 0.40213 0.50988 0.52022 RFO step: Lambda=-4.56193452D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07591749 RMS(Int)= 0.00386802 Iteration 2 RMS(Cart)= 0.00382134 RMS(Int)= 0.00002444 Iteration 3 RMS(Cart)= 0.00001616 RMS(Int)= 0.00002248 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06894 -0.00360 0.00000 -0.01037 -0.01037 2.05857 R2 2.07052 -0.00404 0.00000 -0.01167 -0.01167 2.05885 R3 2.06745 -0.00403 0.00000 -0.01158 -0.01158 2.05587 R4 2.88597 -0.00692 0.00000 -0.02297 -0.02297 2.86300 R5 2.07400 -0.00302 0.00000 -0.00878 -0.00878 2.06522 R6 2.94714 -0.00702 0.00000 -0.02571 -0.02571 2.92143 R7 2.71264 -0.01013 0.00000 -0.02490 -0.02490 2.68774 R8 2.09244 -0.00370 0.00000 -0.01109 -0.01109 2.08136 R9 2.82533 -0.00736 0.00000 -0.02207 -0.02207 2.80326 R10 2.71734 -0.00969 0.00000 -0.02404 -0.02404 2.69330 R11 2.05136 -0.00387 0.00000 -0.01082 -0.01082 2.04054 R12 2.82250 -0.00701 0.00000 -0.02091 -0.02091 2.80159 R13 1.85581 -0.01112 0.00000 -0.02161 -0.02161 1.83420 R14 2.08318 -0.00416 0.00000 -0.01227 -0.01227 2.07091 R15 2.06893 -0.00426 0.00000 -0.01229 -0.01229 2.05665 R16 2.08224 -0.00383 0.00000 -0.01128 -0.01128 2.07096 R17 2.74087 -0.01728 0.00000 -0.04471 -0.04471 2.69616 R18 1.84578 -0.01140 0.00000 -0.02172 -0.02172 1.82407 R19 2.76511 -0.01750 0.00000 -0.04728 -0.04728 2.71783 A1 1.89007 0.00062 0.00000 0.00316 0.00315 1.89322 A2 1.90037 0.00066 0.00000 0.00369 0.00368 1.90405 A3 1.93939 -0.00096 0.00000 -0.00632 -0.00633 1.93305 A4 1.89211 0.00049 0.00000 0.00394 0.00394 1.89605 A5 1.91671 -0.00038 0.00000 -0.00215 -0.00215 1.91456 A6 1.92422 -0.00037 0.00000 -0.00195 -0.00195 1.92227 A7 1.92444 0.00068 0.00000 0.00549 0.00546 1.92990 A8 1.96204 -0.00119 0.00000 -0.00600 -0.00600 1.95604 A9 1.82208 0.00070 0.00000 0.00508 0.00507 1.82716 A10 1.90255 -0.00012 0.00000 -0.00494 -0.00493 1.89763 A11 1.89145 -0.00028 0.00000 -0.00011 -0.00013 1.89132 A12 1.95925 0.00027 0.00000 0.00120 0.00122 1.96046 A13 1.84158 0.00001 0.00000 -0.00299 -0.00303 1.83855 A14 2.03796 -0.00259 0.00000 -0.01513 -0.01515 2.02281 A15 1.94614 0.00162 0.00000 0.00687 0.00685 1.95299 A16 1.90685 0.00088 0.00000 0.00347 0.00340 1.91025 A17 1.74611 0.00005 0.00000 0.01005 0.01003 1.75614 A18 1.95750 0.00041 0.00000 0.00137 0.00138 1.95888 A19 2.03735 0.00129 0.00000 0.00691 0.00682 2.04417 A20 2.13095 -0.00271 0.00000 -0.01127 -0.01136 2.11959 A21 2.10379 0.00145 0.00000 0.00786 0.00777 2.11156 A22 1.95898 -0.00088 0.00000 -0.00571 -0.00573 1.95326 A23 1.93802 0.00006 0.00000 0.00156 0.00156 1.93958 A24 1.95636 -0.00135 0.00000 -0.00902 -0.00904 1.94732 A25 1.87695 0.00072 0.00000 0.00592 0.00592 1.88288 A26 1.85595 0.00081 0.00000 0.00271 0.00267 1.85861 A27 1.87258 0.00081 0.00000 0.00557 0.00558 1.87816 A28 1.90879 -0.00440 0.00000 -0.01728 -0.01728 1.89152 A29 1.75761 -0.00079 0.00000 -0.00478 -0.00478 1.75283 A30 1.90970 -0.00156 0.00000 -0.00614 -0.00614 1.90356 A31 1.74655 -0.00057 0.00000 -0.00344 -0.00344 1.74311 D1 -3.09404 0.00029 0.00000 0.00326 0.00327 -3.09077 D2 -0.96718 -0.00019 0.00000 -0.00330 -0.00330 -0.97047 D3 1.16092 -0.00008 0.00000 -0.00191 -0.00192 1.15900 D4 -1.00327 0.00020 0.00000 0.00178 0.00180 -1.00147 D5 1.12360 -0.00029 0.00000 -0.00478 -0.00478 1.11882 D6 -3.03149 -0.00017 0.00000 -0.00339 -0.00340 -3.03489 D7 1.08050 0.00034 0.00000 0.00409 0.00410 1.08460 D8 -3.07582 -0.00014 0.00000 -0.00247 -0.00247 -3.07829 D9 -0.94773 -0.00003 0.00000 -0.00108 -0.00109 -0.94882 D10 -0.73182 -0.00063 0.00000 -0.05062 -0.05061 -0.78243 D11 -2.85337 -0.00013 0.00000 -0.04319 -0.04322 -2.89659 D12 1.14780 0.00011 0.00000 -0.03767 -0.03768 1.11012 D13 1.40744 -0.00064 0.00000 -0.05117 -0.05114 1.35630 D14 -0.71411 -0.00014 0.00000 -0.04374 -0.04375 -0.75787 D15 -2.99613 0.00010 0.00000 -0.03822 -0.03821 -3.03434 D16 -2.77998 -0.00090 0.00000 -0.05386 -0.05384 -2.83382 D17 1.38165 -0.00040 0.00000 -0.04643 -0.04646 1.33519 D18 -0.90036 -0.00016 0.00000 -0.04092 -0.04091 -0.94128 D19 2.97555 0.00077 0.00000 0.01331 0.01330 2.98885 D20 0.92449 -0.00024 0.00000 0.00446 0.00447 0.92896 D21 -1.17771 -0.00007 0.00000 0.00995 0.00995 -1.16776 D22 -2.42675 -0.00060 0.00000 -0.01361 -0.01363 -2.44037 D23 0.87365 -0.00094 0.00000 -0.03923 -0.03924 0.83441 D24 1.76950 0.00048 0.00000 -0.00197 -0.00196 1.76753 D25 -1.21329 0.00014 0.00000 -0.02759 -0.02758 -1.24087 D26 -0.15005 -0.00029 0.00000 -0.01667 -0.01667 -0.16671 D27 -3.13283 -0.00063 0.00000 -0.04229 -0.04228 3.10807 D28 1.31440 -0.00013 0.00000 0.03485 0.03482 1.34922 D29 -3.02782 0.00047 0.00000 0.03877 0.03879 -2.98903 D30 -1.00840 0.00167 0.00000 0.04869 0.04871 -0.95969 D31 0.73786 -0.00012 0.00000 0.01031 0.01034 0.74820 D32 2.83942 0.00024 0.00000 0.01507 0.01507 2.85449 D33 -1.34959 0.00040 0.00000 0.01713 0.01712 -1.33247 D34 -2.23900 -0.00044 0.00000 -0.01609 -0.01608 -2.25508 D35 -0.13744 -0.00008 0.00000 -0.01134 -0.01135 -0.14879 D36 1.95674 0.00008 0.00000 -0.00927 -0.00930 1.94744 D37 1.48853 -0.00093 0.00000 -0.08575 -0.08575 1.40278 D38 -1.71301 0.00160 0.00000 0.17511 0.17511 -1.53791 Item Value Threshold Converged? Maximum Force 0.017502 0.000450 NO RMS Force 0.004065 0.000300 NO Maximum Displacement 0.242002 0.001800 NO RMS Displacement 0.076142 0.001200 NO Predicted change in Energy=-2.460459D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.825099 -1.345055 -0.901747 2 1 0 -2.410518 -0.471225 -1.185268 3 1 0 -1.528602 -1.871028 -1.808632 4 1 0 -2.444013 -2.008628 -0.301598 5 6 0 -0.591949 -0.935473 -0.122697 6 1 0 0.019550 -1.809309 0.115703 7 6 0 0.275848 0.080296 -0.900590 8 1 0 0.332187 -0.311479 -1.928420 9 6 0 1.647449 0.294898 -0.377914 10 1 0 0.337451 0.670694 1.627885 11 1 0 2.021423 1.307877 -0.378065 12 6 0 2.530823 -0.844728 -0.033213 13 1 0 2.485283 -1.639784 -0.786046 14 1 0 3.567632 -0.525301 0.053155 15 1 0 2.244387 -1.302512 0.920409 16 8 0 -1.096037 -0.396128 1.093000 17 8 0 0.002602 -0.171559 1.975137 18 1 0 -1.207824 1.733077 0.507811 19 8 0 -0.414044 1.307148 -1.124591 20 8 0 -0.408856 2.077575 0.089854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089348 0.000000 3 H 1.089494 1.767995 0.000000 4 H 1.087917 1.773585 1.768633 0.000000 5 C 1.515036 2.156798 2.143585 2.147978 0.000000 6 H 2.157189 3.064021 2.470556 2.506594 1.092866 7 C 2.538820 2.757133 2.808602 3.481385 1.545954 8 H 2.603117 2.846089 2.430860 3.637878 2.122270 9 C 3.875878 4.207833 4.101888 4.695968 2.567849 10 H 3.890875 4.095015 4.663920 4.317200 2.551097 11 H 4.701917 4.843437 4.975403 5.562839 3.453628 12 C 4.469758 5.087592 4.548004 5.116219 3.125371 13 H 4.321995 5.049136 4.148546 4.966759 3.225747 14 H 5.537633 6.105317 5.590065 6.202095 4.183452 15 H 4.459011 5.176201 4.691090 4.896223 3.044272 16 O 2.326157 2.631350 3.283581 2.522320 1.422292 17 O 3.604726 3.987620 4.421503 3.813696 2.310403 18 H 3.441334 3.028521 4.296322 4.022893 2.810338 19 O 3.012461 2.674360 3.436707 3.973974 2.462680 20 O 3.834503 3.482666 4.522117 4.581720 3.026079 6 7 8 9 10 6 H 0.000000 7 C 2.160821 0.000000 8 H 2.553365 1.101407 0.000000 9 C 2.705808 1.483419 2.121715 0.000000 10 H 2.922015 2.597220 3.689444 2.424984 0.000000 11 H 3.737399 2.197048 2.807033 1.079807 2.695478 12 C 2.694268 2.587069 2.951299 1.482537 3.141120 13 H 2.630918 2.802392 2.775831 2.147447 3.972223 14 H 3.773787 3.480261 3.800061 2.132053 3.787380 15 H 2.419565 3.017174 3.571342 2.143291 2.833808 16 O 2.048590 2.466465 3.343047 3.188702 1.865235 17 O 2.477904 2.899638 3.919944 2.908600 0.970618 18 H 3.769442 2.629936 3.533705 3.317447 2.184285 19 O 3.382106 1.425235 1.955238 2.414939 2.923345 20 O 3.910506 2.332149 3.214055 2.761364 2.214007 11 12 13 14 15 11 H 0.000000 12 C 2.238777 0.000000 13 H 3.011697 1.095876 0.000000 14 H 2.436648 1.088331 1.765731 0.000000 15 H 2.924018 1.095904 1.756067 1.762714 0.000000 16 O 3.845286 3.824096 4.231234 4.779933 3.465508 17 O 3.435394 3.298261 3.992933 4.065536 2.723436 18 H 3.375442 4.573322 5.166169 5.302072 4.615496 19 O 2.547312 3.807088 4.147905 4.538579 4.249660 20 O 2.591841 4.146892 4.791867 4.752764 4.376586 16 17 18 19 20 16 O 0.000000 17 O 1.426747 0.000000 18 H 2.210986 2.691806 0.000000 19 O 2.878190 3.459550 1.864468 0.000000 20 O 2.756397 2.963477 0.965255 1.438214 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 6 0 -1.914618 -1.143719 -0.982574 2 1 0 -2.492964 -0.225433 -1.077161 3 1 0 -1.687650 -1.513250 -1.982039 4 1 0 -2.513220 -1.889471 -0.463831 5 6 0 -0.626111 -0.891274 -0.226694 6 1 0 -0.024481 -1.802340 -0.178170 7 6 0 0.219311 0.227718 -0.877152 8 1 0 0.202838 0.014668 -1.957631 9 6 0 1.625275 0.329224 -0.415100 10 1 0 0.449765 0.380737 1.705294 11 1 0 2.025081 1.321624 -0.269221 12 6 0 2.497641 -0.866022 -0.324097 13 1 0 2.385588 -1.521418 -1.195214 14 1 0 3.545827 -0.582134 -0.252134 15 1 0 2.257657 -1.474006 0.555545 16 8 0 -1.041122 -0.557558 1.092137 17 8 0 0.114557 -0.502765 1.927009 18 1 0 -1.132141 1.641452 0.881114 19 8 0 -0.450375 1.485461 -0.847210 20 8 0 -0.351221 2.039113 0.476458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6937473 1.4247922 1.2944376 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 522.4153600901 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 = 522.4025219195 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.02D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995916 -0.083410 -0.033502 0.008442 Ang= -10.36 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835669750 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107024 -0.000561183 -0.000676456 2 1 -0.000023533 -0.000080626 -0.000034217 3 1 -0.000343397 0.000073994 0.000019588 4 1 -0.000160523 -0.000058228 -0.000186053 5 6 -0.003081150 -0.000637138 -0.000413602 6 1 -0.000099403 -0.000320689 -0.000493442 7 6 -0.000888628 0.001839373 -0.003481597 8 1 0.000924908 -0.001010458 0.000322592 9 6 0.001365906 0.000285608 -0.000349803 10 1 0.002561203 -0.000124238 0.003195526 11 1 0.000240459 -0.000188324 -0.000252764 12 6 0.001190800 -0.000237836 0.000045714 13 1 0.000045630 -0.000024050 0.000062823 14 1 -0.000011385 -0.000245288 -0.000076368 15 1 0.000120957 -0.000023118 -0.000267084 16 8 0.004691910 0.000231055 0.001844532 17 8 -0.004709445 0.002011667 -0.001486965 18 1 -0.001481643 0.001953114 0.001536396 19 8 0.001831029 0.001430439 0.005141257 20 8 -0.002280714 -0.004314072 -0.004450077 ------------------------------------------------------------------- Cartesian Forces: Max 0.005141257 RMS 0.001770382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009992930 RMS 0.001838397 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.79D-03 DEPred=-2.46D-03 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 5.0454D-01 8.4173D-01 Trust test= 7.26D-01 RLast= 2.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00406 0.00534 0.00655 0.00837 Eigenvalues --- 0.00851 0.00879 0.01210 0.01412 0.03882 Eigenvalues --- 0.04243 0.04846 0.05237 0.05635 0.05757 Eigenvalues --- 0.07151 0.07201 0.07432 0.08548 0.15093 Eigenvalues --- 0.15870 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16234 0.16395 0.18920 Eigenvalues --- 0.19579 0.21074 0.22038 0.23457 0.25005 Eigenvalues --- 0.27395 0.30064 0.32643 0.32940 0.33132 Eigenvalues --- 0.33445 0.33656 0.33984 0.34193 0.34260 Eigenvalues --- 0.34320 0.34622 0.35072 0.35439 0.38351 Eigenvalues --- 0.39763 0.42515 0.50640 0.52393 RFO step: Lambda=-2.23266202D-03 EMin= 2.28215766D-03 Quartic linear search produced a step of -0.18868. Iteration 1 RMS(Cart)= 0.09576381 RMS(Int)= 0.00654243 Iteration 2 RMS(Cart)= 0.00784694 RMS(Int)= 0.00010349 Iteration 3 RMS(Cart)= 0.00014482 RMS(Int)= 0.00001200 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05857 -0.00004 0.00196 -0.00773 -0.00578 2.05279 R2 2.05885 -0.00014 0.00220 -0.00894 -0.00673 2.05211 R3 2.05587 0.00002 0.00219 -0.00847 -0.00629 2.04958 R4 2.86300 0.00096 0.00433 -0.01428 -0.00994 2.85306 R5 2.06522 0.00009 0.00166 -0.00624 -0.00459 2.06063 R6 2.92143 0.00113 0.00485 -0.01554 -0.01069 2.91074 R7 2.68774 0.00294 0.00470 -0.01240 -0.00770 2.68004 R8 2.08136 0.00011 0.00209 -0.00790 -0.00581 2.07555 R9 2.80326 0.00237 0.00416 -0.01040 -0.00624 2.79702 R10 2.69330 -0.00022 0.00454 -0.01813 -0.01360 2.67970 R11 2.04054 -0.00009 0.00204 -0.00818 -0.00614 2.03440 R12 2.80159 0.00116 0.00394 -0.01255 -0.00860 2.79299 R13 1.83420 -0.00037 0.00408 -0.01649 -0.01241 1.82179 R14 2.07091 -0.00003 0.00232 -0.00910 -0.00679 2.06412 R15 2.05665 -0.00009 0.00232 -0.00926 -0.00694 2.04971 R16 2.07096 -0.00025 0.00213 -0.00891 -0.00678 2.06418 R17 2.69616 -0.00030 0.00844 -0.03356 -0.02512 2.67104 R18 1.82407 0.00119 0.00410 -0.01412 -0.01002 1.81405 R19 2.71783 -0.00374 0.00892 -0.04309 -0.03417 2.68366 A1 1.89322 -0.00022 -0.00059 0.00098 0.00039 1.89360 A2 1.90405 -0.00016 -0.00069 0.00179 0.00110 1.90515 A3 1.93305 -0.00003 0.00119 -0.00501 -0.00381 1.92924 A4 1.89605 -0.00029 -0.00074 0.00181 0.00106 1.89711 A5 1.91456 0.00039 0.00041 0.00045 0.00085 1.91541 A6 1.92227 0.00029 0.00037 0.00013 0.00049 1.92276 A7 1.92990 -0.00021 -0.00103 -0.00057 -0.00161 1.92830 A8 1.95604 -0.00136 0.00113 -0.01160 -0.01047 1.94556 A9 1.82716 0.00062 -0.00096 0.00502 0.00407 1.83122 A10 1.89763 0.00084 0.00093 0.00183 0.00273 1.90035 A11 1.89132 -0.00013 0.00003 0.00348 0.00350 1.89482 A12 1.96046 0.00024 -0.00023 0.00229 0.00206 1.96253 A13 1.83855 0.00051 0.00057 -0.00050 0.00008 1.83863 A14 2.02281 0.00242 0.00286 -0.00170 0.00117 2.02398 A15 1.95299 -0.00398 -0.00129 -0.00908 -0.01037 1.94262 A16 1.91025 -0.00203 -0.00064 -0.01020 -0.01085 1.89940 A17 1.75614 0.00089 -0.00189 0.01194 0.01007 1.76621 A18 1.95888 0.00187 -0.00026 0.01039 0.01014 1.96902 A19 2.04417 -0.00016 -0.00129 0.00346 0.00216 2.04633 A20 2.11959 0.00071 0.00214 -0.00653 -0.00440 2.11519 A21 2.11156 -0.00059 -0.00147 0.00199 0.00052 2.11208 A22 1.95326 -0.00001 0.00108 -0.00456 -0.00348 1.94978 A23 1.93958 0.00028 -0.00030 0.00270 0.00240 1.94198 A24 1.94732 0.00014 0.00171 -0.00588 -0.00417 1.94314 A25 1.88288 -0.00019 -0.00112 0.00322 0.00211 1.88498 A26 1.85861 -0.00014 -0.00050 0.00096 0.00045 1.85907 A27 1.87816 -0.00011 -0.00105 0.00405 0.00300 1.88116 A28 1.89152 0.00999 0.00326 0.01960 0.02286 1.91437 A29 1.75283 0.00745 0.00090 0.03394 0.03484 1.78767 A30 1.90356 0.00482 0.00116 0.01107 0.01223 1.91579 A31 1.74311 0.00395 0.00065 0.01733 0.01797 1.76108 D1 -3.09077 0.00002 -0.00062 0.00187 0.00125 -3.08952 D2 -0.97047 0.00001 0.00062 -0.00417 -0.00354 -0.97401 D3 1.15900 -0.00006 0.00036 -0.00469 -0.00432 1.15468 D4 -1.00147 -0.00002 -0.00034 0.00023 -0.00012 -1.00159 D5 1.11882 -0.00003 0.00090 -0.00582 -0.00491 1.11392 D6 -3.03489 -0.00010 0.00064 -0.00633 -0.00569 -3.04058 D7 1.08460 0.00005 -0.00077 0.00281 0.00203 1.08663 D8 -3.07829 0.00004 0.00047 -0.00324 -0.00276 -3.08105 D9 -0.94882 -0.00004 0.00021 -0.00375 -0.00354 -0.95236 D10 -0.78243 -0.00008 0.00955 -0.07265 -0.06310 -0.84553 D11 -2.89659 0.00063 0.00816 -0.05829 -0.05012 -2.94671 D12 1.11012 -0.00047 0.00711 -0.06293 -0.05581 1.05431 D13 1.35630 -0.00066 0.00965 -0.07975 -0.07012 1.28618 D14 -0.75787 0.00005 0.00826 -0.06540 -0.05714 -0.81501 D15 -3.03434 -0.00105 0.00721 -0.07004 -0.06283 -3.09717 D16 -2.83382 -0.00012 0.01016 -0.07275 -0.06259 -2.89642 D17 1.33519 0.00060 0.00877 -0.05839 -0.04961 1.28558 D18 -0.94128 -0.00050 0.00772 -0.06303 -0.05530 -0.99658 D19 2.98885 -0.00110 -0.00251 -0.07232 -0.07482 2.91403 D20 0.92896 -0.00112 -0.00084 -0.07590 -0.07675 0.85221 D21 -1.16776 -0.00223 -0.00188 -0.08193 -0.08381 -1.25156 D22 -2.44037 0.00080 0.00257 -0.00986 -0.00728 -2.44765 D23 0.83441 0.00119 0.00740 -0.00102 0.00639 0.84080 D24 1.76753 0.00003 0.00037 -0.00042 -0.00008 1.76745 D25 -1.24087 0.00042 0.00520 0.00842 0.01359 -1.22728 D26 -0.16671 -0.00088 0.00314 -0.01451 -0.01135 -0.17806 D27 3.10807 -0.00049 0.00798 -0.00568 0.00232 3.11040 D28 1.34922 -0.00137 -0.00657 -0.08600 -0.09255 1.25667 D29 -2.98903 -0.00177 -0.00732 -0.08380 -0.09118 -3.08021 D30 -0.95969 -0.00286 -0.00919 -0.08477 -0.09391 -1.05361 D31 0.74820 -0.00021 -0.00195 -0.00806 -0.01001 0.73819 D32 2.85449 -0.00027 -0.00284 -0.00520 -0.00804 2.84646 D33 -1.33247 -0.00013 -0.00323 -0.00219 -0.00542 -1.33788 D34 -2.25508 0.00016 0.00303 0.00104 0.00407 -2.25101 D35 -0.14879 0.00010 0.00214 0.00390 0.00604 -0.14275 D36 1.94744 0.00024 0.00175 0.00691 0.00866 1.95610 D37 1.40278 0.00070 0.01618 0.00243 0.01861 1.42139 D38 -1.53791 -0.00270 -0.03304 -0.18946 -0.22250 -1.76041 Item Value Threshold Converged? Maximum Force 0.009993 0.000450 NO RMS Force 0.001838 0.000300 NO Maximum Displacement 0.436748 0.001800 NO RMS Displacement 0.098129 0.001200 NO Predicted change in Energy=-1.383379D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.826430 -1.288702 -0.879671 2 1 0 -2.389079 -0.394880 -1.133714 3 1 0 -1.562956 -1.802858 -1.799167 4 1 0 -2.450246 -1.943921 -0.281444 5 6 0 -0.572676 -0.927313 -0.120120 6 1 0 0.017751 -1.820019 0.088510 7 6 0 0.295578 0.071722 -0.907892 8 1 0 0.370434 -0.344494 -1.921546 9 6 0 1.660651 0.298636 -0.382688 10 1 0 0.471434 0.525123 1.750635 11 1 0 2.035972 1.307404 -0.405045 12 6 0 2.540005 -0.833227 -0.022047 13 1 0 2.488353 -1.636359 -0.760559 14 1 0 3.574627 -0.517610 0.058141 15 1 0 2.250064 -1.272410 0.935138 16 8 0 -1.032488 -0.392345 1.110215 17 8 0 0.044962 -0.296425 2.020024 18 1 0 -1.438942 1.810692 0.293223 19 8 0 -0.405482 1.278906 -1.157000 20 8 0 -0.533840 2.017435 0.049181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086292 0.000000 3 H 1.085931 1.762869 0.000000 4 H 1.084589 1.769077 1.763708 0.000000 5 C 1.509775 2.147133 2.136921 2.141212 0.000000 6 H 2.149576 3.052488 2.462164 2.498645 1.090438 7 C 2.520807 2.734245 2.786139 3.463352 1.540299 8 H 2.608302 2.870214 2.424829 3.633777 2.115247 9 C 3.863466 4.176759 4.100528 4.683886 2.561180 10 H 3.935563 4.165142 4.707370 4.331482 2.588332 11 H 4.677946 4.796853 4.956771 5.541889 3.446764 12 C 4.473111 5.071865 4.575218 5.118938 3.115646 13 H 4.330404 5.046766 4.185634 4.971308 3.206681 14 H 5.535837 6.082875 5.612148 6.200708 4.171301 15 H 4.462242 5.154790 4.721962 4.901420 3.033236 16 O 2.322379 2.622129 3.276498 2.520741 1.418218 17 O 3.590954 3.985011 4.409190 3.773203 2.315105 18 H 3.336476 2.793467 4.177465 3.930661 2.901369 19 O 2.947646 2.595527 3.354011 3.915900 2.443456 20 O 3.669346 3.265030 4.366933 4.412966 2.949867 6 7 8 9 10 6 H 0.000000 7 C 2.156082 0.000000 8 H 2.518310 1.098333 0.000000 9 C 2.722103 1.480120 2.108640 0.000000 10 H 2.910014 2.702640 3.775096 2.452876 0.000000 11 H 3.754675 2.192883 2.793306 1.076559 2.776094 12 C 2.710672 2.577034 2.924721 1.477984 3.044093 13 H 2.618878 2.783434 2.739048 2.138242 3.878925 14 H 3.787949 3.468817 3.770409 2.126944 3.685327 15 H 2.449465 3.003909 3.543259 2.133602 2.657007 16 O 2.045761 2.460055 3.340966 3.155822 1.874479 17 O 2.460249 2.961592 3.955277 2.955938 0.964049 18 H 3.917387 2.734090 3.581043 3.514348 2.725119 19 O 3.366565 1.418039 1.954995 2.414414 3.129139 20 O 3.877094 2.321577 3.206273 2.820740 2.476392 11 12 13 14 15 11 H 0.000000 12 C 2.232272 0.000000 13 H 2.999463 1.092285 0.000000 14 H 2.431600 1.084660 1.761210 0.000000 15 H 2.915024 1.092314 1.750608 1.758782 0.000000 16 O 3.821074 3.773473 4.176564 4.727374 3.402987 17 O 3.523825 3.268554 3.936651 4.044310 2.644239 18 H 3.579930 4.787663 5.330690 5.532822 4.850395 19 O 2.554788 3.798041 4.126768 4.532693 4.235349 20 O 2.704514 4.192835 4.810357 4.827632 4.399787 16 17 18 19 20 16 O 0.000000 17 O 1.413454 0.000000 18 H 2.384544 3.102218 0.000000 19 O 2.885564 3.574639 1.858488 0.000000 20 O 2.679829 3.094056 0.959953 1.420131 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 6 0 -1.830397 -0.941562 -1.222241 2 1 0 -2.462965 -0.078552 -1.034886 3 1 0 -1.622589 -0.991723 -2.286922 4 1 0 -2.359881 -1.841421 -0.928585 5 6 0 -0.535445 -0.825711 -0.454713 6 1 0 0.120580 -1.665985 -0.684116 7 6 0 0.200677 0.486218 -0.785603 8 1 0 0.206936 0.547382 -1.882213 9 6 0 1.592703 0.590135 -0.293444 10 1 0 0.590155 -0.216175 1.794943 11 1 0 1.907257 1.542377 0.098053 12 6 0 2.563167 -0.504302 -0.505212 13 1 0 2.490197 -0.919792 -1.512749 14 1 0 3.581451 -0.161353 -0.356982 15 1 0 2.385955 -1.331744 0.185503 16 8 0 -0.911578 -0.906081 0.910353 17 8 0 0.236538 -1.108942 1.709434 18 1 0 -1.513153 1.389507 1.143673 19 8 0 -0.586660 1.617206 -0.451239 20 8 0 -0.646823 1.760169 0.960396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7104146 1.4347124 1.2821946 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 523.1170551305 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 = 523.1041009343 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.89D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989084 -0.139181 -0.002390 -0.048335 Ang= -16.95 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.834246276 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000976674 -0.000814430 0.000018393 2 1 -0.001568248 0.001083420 -0.000928115 3 1 0.000040546 -0.000796363 -0.002096519 4 1 -0.001488590 -0.001352141 0.000959881 5 6 -0.000124494 -0.000957206 0.000949895 6 1 0.000912401 -0.001812333 0.000203379 7 6 -0.001776812 0.000515451 0.000618870 8 1 0.000196916 -0.000871127 -0.001913540 9 6 -0.000306040 0.001991663 0.001553249 10 1 0.000339861 0.005261528 -0.001435047 11 1 0.000934319 0.002490520 -0.000172396 12 6 0.001351992 -0.000218748 0.000067592 13 1 0.000188695 -0.001978684 -0.001354235 14 1 0.002376602 0.000348573 0.000105272 15 1 -0.000088117 -0.001511332 0.001559233 16 8 -0.002736483 -0.003474188 0.001413874 17 8 -0.000438898 -0.002997696 0.002714425 18 1 -0.001375887 -0.001344875 0.003966424 19 8 0.000624260 0.000505886 -0.006478000 20 8 0.003914650 0.005932081 0.000247365 ------------------------------------------------------------------- Cartesian Forces: Max 0.006478000 RMS 0.002011202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008131604 RMS 0.002641072 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.42D-03 DEPred=-1.38D-03 R=-1.03D+00 Trust test=-1.03D+00 RLast= 3.63D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72919. Iteration 1 RMS(Cart)= 0.06944287 RMS(Int)= 0.00349081 Iteration 2 RMS(Cart)= 0.00407058 RMS(Int)= 0.00001157 Iteration 3 RMS(Cart)= 0.00001925 RMS(Int)= 0.00000251 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05279 0.00192 0.00421 0.00000 0.00421 2.05701 R2 2.05211 0.00216 0.00491 0.00000 0.00491 2.05702 R3 2.04958 0.00220 0.00459 0.00000 0.00459 2.05416 R4 2.85306 0.00479 0.00725 0.00000 0.00725 2.86031 R5 2.06063 0.00202 0.00335 0.00000 0.00335 2.06397 R6 2.91074 0.00813 0.00779 0.00000 0.00779 2.91854 R7 2.68004 0.00280 0.00561 0.00000 0.00561 2.68566 R8 2.07555 0.00211 0.00424 0.00000 0.00424 2.07978 R9 2.79702 0.00491 0.00455 0.00000 0.00455 2.80157 R10 2.67970 0.00317 0.00992 0.00000 0.00992 2.68962 R11 2.03440 0.00266 0.00448 0.00000 0.00448 2.03888 R12 2.79299 0.00494 0.00627 0.00000 0.00627 2.79926 R13 1.82179 0.00503 0.00905 0.00000 0.00905 1.83084 R14 2.06412 0.00236 0.00495 0.00000 0.00495 2.06907 R15 2.04971 0.00238 0.00506 0.00000 0.00506 2.05477 R16 2.06418 0.00199 0.00495 0.00000 0.00495 2.06912 R17 2.67104 0.00090 0.01832 0.00000 0.01832 2.68936 R18 1.81405 0.00260 0.00731 0.00000 0.00731 1.82135 R19 2.68366 0.00574 0.02492 0.00000 0.02492 2.70858 A1 1.89360 -0.00083 -0.00028 0.00000 -0.00028 1.89332 A2 1.90515 -0.00061 -0.00080 0.00000 -0.00080 1.90435 A3 1.92924 0.00109 0.00278 0.00000 0.00278 1.93202 A4 1.89711 -0.00034 -0.00077 0.00000 -0.00077 1.89633 A5 1.91541 0.00045 -0.00062 0.00000 -0.00062 1.91479 A6 1.92276 0.00020 -0.00036 0.00000 -0.00036 1.92240 A7 1.92830 0.00010 0.00117 0.00000 0.00117 1.92947 A8 1.94556 0.00129 0.00764 0.00000 0.00764 1.95320 A9 1.83122 -0.00338 -0.00297 0.00000 -0.00297 1.82826 A10 1.90035 -0.00207 -0.00199 0.00000 -0.00198 1.89837 A11 1.89482 0.00036 -0.00255 0.00000 -0.00255 1.89227 A12 1.96253 0.00371 -0.00150 0.00000 -0.00150 1.96102 A13 1.83863 -0.00305 -0.00006 0.00000 -0.00006 1.83857 A14 2.02398 0.00166 -0.00085 0.00000 -0.00085 2.02313 A15 1.94262 0.00587 0.00756 0.00000 0.00756 1.95018 A16 1.89940 0.00081 0.00791 0.00000 0.00791 1.90731 A17 1.76621 0.00012 -0.00734 0.00000 -0.00735 1.75886 A18 1.96902 -0.00564 -0.00740 0.00000 -0.00740 1.96162 A19 2.04633 -0.00072 -0.00158 0.00000 -0.00157 2.04476 A20 2.11519 0.00145 0.00321 0.00000 0.00321 2.11840 A21 2.11208 -0.00080 -0.00038 0.00000 -0.00037 2.11171 A22 1.94978 0.00030 0.00254 0.00000 0.00254 1.95231 A23 1.94198 0.00019 -0.00175 0.00000 -0.00175 1.94023 A24 1.94314 0.00106 0.00304 0.00000 0.00304 1.94619 A25 1.88498 -0.00046 -0.00154 0.00000 -0.00154 1.88345 A26 1.85907 -0.00074 -0.00033 0.00000 -0.00033 1.85874 A27 1.88116 -0.00044 -0.00219 0.00000 -0.00219 1.87897 A28 1.91437 0.00502 -0.01667 0.00000 -0.01667 1.89771 A29 1.78767 -0.00259 -0.02541 0.00000 -0.02541 1.76227 A30 1.91579 -0.00181 -0.00892 0.00000 -0.00892 1.90688 A31 1.76108 0.00426 -0.01311 0.00000 -0.01311 1.74798 D1 -3.08952 0.00009 -0.00091 0.00000 -0.00091 -3.09043 D2 -0.97401 -0.00160 0.00258 0.00000 0.00258 -0.97144 D3 1.15468 0.00149 0.00315 0.00000 0.00315 1.15783 D4 -1.00159 0.00003 0.00009 0.00000 0.00009 -1.00150 D5 1.11392 -0.00166 0.00358 0.00000 0.00358 1.11749 D6 -3.04058 0.00143 0.00415 0.00000 0.00415 -3.03643 D7 1.08663 0.00002 -0.00148 0.00000 -0.00148 1.08515 D8 -3.08105 -0.00168 0.00201 0.00000 0.00201 -3.07904 D9 -0.95236 0.00142 0.00258 0.00000 0.00258 -0.94978 D10 -0.84553 0.00048 0.04601 0.00000 0.04601 -0.79951 D11 -2.94671 0.00067 0.03655 0.00000 0.03655 -2.91017 D12 1.05431 0.00157 0.04070 0.00000 0.04070 1.09500 D13 1.28618 0.00004 0.05113 0.00000 0.05113 1.33731 D14 -0.81501 0.00022 0.04167 0.00000 0.04167 -0.77334 D15 -3.09717 0.00112 0.04582 0.00000 0.04582 -3.05135 D16 -2.89642 0.00145 0.04564 0.00000 0.04564 -2.85078 D17 1.28558 0.00164 0.03618 0.00000 0.03618 1.32176 D18 -0.99658 0.00254 0.04033 0.00000 0.04033 -0.95626 D19 2.91403 0.00154 0.05456 0.00000 0.05456 2.96859 D20 0.85221 0.00302 0.05596 0.00000 0.05596 0.90818 D21 -1.25156 0.00302 0.06111 0.00000 0.06111 -1.19045 D22 -2.44765 -0.00200 0.00531 0.00000 0.00531 -2.44235 D23 0.84080 -0.00145 -0.00466 0.00000 -0.00466 0.83614 D24 1.76745 0.00025 0.00006 0.00000 0.00006 1.76751 D25 -1.22728 0.00079 -0.00991 0.00000 -0.00991 -1.23718 D26 -0.17806 0.00262 0.00828 0.00000 0.00827 -0.16979 D27 3.11040 0.00317 -0.00169 0.00000 -0.00170 3.10870 D28 1.25667 0.00605 0.06749 0.00000 0.06749 1.32415 D29 -3.08021 0.00480 0.06649 0.00000 0.06650 -3.01371 D30 -1.05361 0.00341 0.06848 0.00000 0.06847 -0.98514 D31 0.73819 -0.00016 0.00730 0.00000 0.00729 0.74549 D32 2.84646 -0.00042 0.00586 0.00000 0.00586 2.85232 D33 -1.33788 -0.00014 0.00395 0.00000 0.00395 -1.33393 D34 -2.25101 0.00039 -0.00297 0.00000 -0.00297 -2.25398 D35 -0.14275 0.00013 -0.00441 0.00000 -0.00441 -0.14715 D36 1.95610 0.00041 -0.00632 0.00000 -0.00632 1.94978 D37 1.42139 0.00280 -0.01357 0.00000 -0.01357 1.40782 D38 -1.76041 0.00479 0.16224 0.00000 0.16224 -1.59816 Item Value Threshold Converged? Maximum Force 0.008132 0.000450 NO RMS Force 0.002641 0.000300 NO Maximum Displacement 0.307662 0.001800 NO RMS Displacement 0.071216 0.001200 NO Predicted change in Energy=-9.933550D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.825501 -1.329785 -0.896034 2 1 0 -2.404793 -0.450424 -1.171755 3 1 0 -1.537987 -1.852882 -1.806309 4 1 0 -2.445830 -1.990937 -0.296305 5 6 0 -0.586587 -0.933181 -0.122202 6 1 0 0.019243 -1.812241 0.108323 7 6 0 0.281538 0.077768 -0.902961 8 1 0 0.342933 -0.320921 -1.926944 9 6 0 1.651360 0.295626 -0.379504 10 1 0 0.375449 0.633072 1.661532 11 1 0 2.025835 1.307462 -0.385887 12 6 0 2.533463 -0.841957 -0.030132 13 1 0 2.486223 -1.639394 -0.778916 14 1 0 3.569717 -0.523671 0.054565 15 1 0 2.245931 -1.294448 0.924569 16 8 0 -1.078691 -0.394568 1.097431 17 8 0 0.015322 -0.205121 1.987708 18 1 0 -1.276134 1.753631 0.452030 19 8 0 -0.411227 1.299396 -1.134139 20 8 0 -0.442573 2.061931 0.079103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088520 0.000000 3 H 1.088529 1.766607 0.000000 4 H 1.087016 1.772365 1.767300 0.000000 5 C 1.513611 2.154179 2.141781 2.146146 0.000000 6 H 2.155129 3.060898 2.468285 2.504444 1.092208 7 C 2.533943 2.750929 2.802520 3.476508 1.544423 8 H 2.604360 2.852557 2.428851 3.636637 2.120368 9 C 3.872639 4.199599 4.101682 4.692788 2.566043 10 H 3.903605 4.114757 4.676230 4.321824 2.561322 11 H 4.695542 4.830964 4.970533 5.557270 3.451776 12 C 4.470832 5.083599 4.555599 5.117066 3.122741 13 H 4.324413 5.048763 4.158772 4.968062 3.220585 14 H 5.537313 6.099508 5.596275 6.201837 4.180168 15 H 4.460090 5.170705 4.699742 4.897780 3.041283 16 O 2.325136 2.628853 3.281667 2.521897 1.421189 17 O 3.601314 3.987397 4.418421 3.803041 2.311728 18 H 3.409770 2.961149 4.263284 3.993743 2.832698 19 O 2.994906 2.652846 3.414419 3.958266 2.457472 20 O 3.790398 3.424453 4.481123 4.536486 3.005322 6 7 8 9 10 6 H 0.000000 7 C 2.159543 0.000000 8 H 2.543840 1.100574 0.000000 9 C 2.710145 1.482526 2.118179 0.000000 10 H 2.918715 2.625606 3.713263 2.430565 0.000000 11 H 3.742085 2.195925 2.803328 1.078928 2.714867 12 C 2.698504 2.584355 2.944112 1.481304 3.113594 13 H 2.627367 2.797261 2.765869 2.144954 3.946550 14 H 3.777455 3.477169 3.792047 2.130670 3.758158 15 H 2.427449 3.013583 3.563746 2.140667 2.785167 16 O 2.047827 2.464730 3.342646 3.179762 1.867827 17 O 2.472840 2.916652 3.930043 2.920798 0.968839 18 H 3.809407 2.659108 3.547486 3.374529 2.333725 19 O 3.378062 1.423286 1.955179 2.414807 2.979702 20 O 3.901709 2.329311 3.212355 2.777536 2.283611 11 12 13 14 15 11 H 0.000000 12 C 2.237019 0.000000 13 H 3.008387 1.094904 0.000000 14 H 2.435286 1.087337 1.764508 0.000000 15 H 2.921588 1.094932 1.754591 1.761651 0.000000 16 O 3.838648 3.810409 4.216502 4.765704 3.448591 17 O 3.458904 3.289115 3.977022 4.058601 2.700466 18 H 3.435719 4.634931 5.213749 5.369018 4.681775 19 O 2.549356 3.804658 4.142208 4.537015 4.245797 20 O 2.622685 4.159482 4.797275 4.773302 4.382710 16 17 18 19 20 16 O 0.000000 17 O 1.423147 0.000000 18 H 2.251728 2.804081 0.000000 19 O 2.880092 3.491624 1.862881 0.000000 20 O 2.734232 2.998660 0.963819 1.433317 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 6 0 -1.889381 -1.100322 -1.050148 2 1 0 -2.484025 -0.188781 -1.069371 3 1 0 -1.665289 -1.387776 -2.075842 4 1 0 -2.469194 -1.893756 -0.585517 5 6 0 -0.600061 -0.881964 -0.287919 6 1 0 0.018002 -1.782090 -0.314173 7 6 0 0.215516 0.297714 -0.861011 8 1 0 0.206593 0.154981 -1.952254 9 6 0 1.618102 0.403867 -0.392644 10 1 0 0.483969 0.228218 1.749910 11 1 0 1.993557 1.393292 -0.182510 12 6 0 2.519265 -0.771754 -0.383654 13 1 0 2.419681 -1.368733 -1.296076 14 1 0 3.559587 -0.468334 -0.294385 15 1 0 2.295971 -1.442348 0.452600 16 8 0 -1.007309 -0.655892 1.054772 17 8 0 0.144856 -0.668447 1.890061 18 1 0 -1.243142 1.581203 0.954431 19 8 0 -0.488558 1.529481 -0.747995 20 8 0 -0.436034 1.980969 0.611342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6973674 1.4264212 1.2927577 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 522.5778113752 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 = 522.5649107713 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999240 -0.036492 -0.001283 -0.013678 Ang= -4.47 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994075 0.103013 0.001254 0.034672 Ang= 12.48 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -497.835987528 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183256 -0.000620101 -0.000495366 2 1 -0.000445667 0.000232571 -0.000294501 3 1 -0.000222953 -0.000163529 -0.000537303 4 1 -0.000517207 -0.000410117 0.000125384 5 6 -0.002264550 -0.000693041 -0.000120730 6 1 0.000185620 -0.000713559 -0.000290073 7 6 -0.001148035 0.001512206 -0.002310366 8 1 0.000723852 -0.000958803 -0.000280807 9 6 0.000887280 0.000740682 0.000190628 10 1 0.001465308 0.001330406 0.001735759 11 1 0.000417027 0.000566937 -0.000217482 12 6 0.001230804 -0.000225205 0.000058182 13 1 0.000089132 -0.000541924 -0.000332999 14 1 0.000631270 -0.000088037 -0.000026348 15 1 0.000062852 -0.000417041 0.000221938 16 8 0.002704308 -0.000873237 0.001751623 17 8 -0.003554242 0.000960958 -0.000495000 18 1 -0.000733733 0.000735514 0.002594543 19 8 0.001327640 0.001143415 0.002235428 20 8 -0.000655451 -0.001518094 -0.003512510 ------------------------------------------------------------------- Cartesian Forces: Max 0.003554242 RMS 0.001196457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008982561 RMS 0.001468366 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.00406 0.00636 0.00646 0.00841 Eigenvalues --- 0.00851 0.00873 0.01211 0.03841 0.04098 Eigenvalues --- 0.04658 0.04840 0.05146 0.05641 0.05756 Eigenvalues --- 0.07156 0.07195 0.07396 0.08544 0.12641 Eigenvalues --- 0.15863 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16064 0.16170 0.17081 0.19535 Eigenvalues --- 0.20209 0.21397 0.22074 0.22299 0.26548 Eigenvalues --- 0.28447 0.30110 0.32622 0.32934 0.33134 Eigenvalues --- 0.33445 0.33650 0.33988 0.34193 0.34260 Eigenvalues --- 0.34322 0.34622 0.35228 0.35920 0.38807 Eigenvalues --- 0.39733 0.41998 0.50951 0.52376 RFO step: Lambda=-1.55175230D-03 EMin= 2.84822991D-03 Quartic linear search produced a step of -0.01915. Iteration 1 RMS(Cart)= 0.10431876 RMS(Int)= 0.00380801 Iteration 2 RMS(Cart)= 0.00567569 RMS(Int)= 0.00006052 Iteration 3 RMS(Cart)= 0.00004809 RMS(Int)= 0.00005085 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05701 0.00050 0.00003 -0.00424 -0.00421 2.05279 R2 2.05702 0.00047 0.00003 -0.00517 -0.00514 2.05189 R3 2.05416 0.00061 0.00003 -0.00449 -0.00445 2.04971 R4 2.86031 0.00199 0.00005 -0.00433 -0.00428 2.85603 R5 2.06397 0.00062 0.00002 -0.00285 -0.00283 2.06115 R6 2.91854 0.00291 0.00006 -0.00134 -0.00128 2.91726 R7 2.68566 0.00289 0.00004 -0.00288 -0.00284 2.68282 R8 2.07978 0.00065 0.00003 -0.00391 -0.00388 2.07590 R9 2.80157 0.00303 0.00003 0.00054 0.00057 2.80214 R10 2.68962 0.00013 0.00007 -0.01275 -0.01268 2.67694 R11 2.03888 0.00068 0.00003 -0.00412 -0.00409 2.03479 R12 2.79926 0.00216 0.00004 -0.00325 -0.00321 2.79605 R13 1.83084 0.00111 0.00006 -0.00990 -0.00983 1.82101 R14 2.06907 0.00062 0.00004 -0.00487 -0.00483 2.06424 R15 2.05477 0.00057 0.00004 -0.00513 -0.00510 2.04967 R16 2.06912 0.00035 0.00004 -0.00544 -0.00540 2.06372 R17 2.68936 -0.00052 0.00013 -0.02562 -0.02549 2.66387 R18 1.82135 0.00140 0.00005 -0.00792 -0.00787 1.81348 R19 2.70858 -0.00116 0.00018 -0.03355 -0.03337 2.67520 A1 1.89332 -0.00038 0.00000 -0.00172 -0.00172 1.89160 A2 1.90435 -0.00028 -0.00001 -0.00018 -0.00019 1.90416 A3 1.93202 0.00027 0.00002 -0.00212 -0.00210 1.92992 A4 1.89633 -0.00030 -0.00001 -0.00006 -0.00007 1.89626 A5 1.91479 0.00040 0.00000 0.00243 0.00242 1.91721 A6 1.92240 0.00026 0.00000 0.00162 0.00162 1.92402 A7 1.92947 -0.00014 0.00001 -0.00714 -0.00717 1.92230 A8 1.95320 -0.00037 0.00005 -0.01164 -0.01161 1.94159 A9 1.82826 -0.00083 -0.00002 -0.00114 -0.00110 1.82715 A10 1.89837 -0.00012 -0.00001 0.00023 0.00007 1.89844 A11 1.89227 0.00030 -0.00002 0.00974 0.00969 1.90195 A12 1.96102 0.00116 -0.00001 0.01037 0.01033 1.97135 A13 1.83857 -0.00059 0.00000 -0.00599 -0.00596 1.83261 A14 2.02313 0.00270 -0.00001 0.01007 0.01006 2.03320 A15 1.95018 -0.00172 0.00005 -0.00965 -0.00964 1.94055 A16 1.90731 -0.00134 0.00006 -0.01818 -0.01812 1.88920 A17 1.75886 0.00109 -0.00005 0.01540 0.01537 1.77423 A18 1.96162 -0.00042 -0.00005 0.00730 0.00726 1.96889 A19 2.04476 -0.00035 -0.00001 -0.00015 -0.00040 2.04436 A20 2.11840 0.00094 0.00002 -0.00193 -0.00214 2.11626 A21 2.11171 -0.00064 0.00000 -0.00275 -0.00298 2.10873 A22 1.95231 0.00006 0.00002 -0.00330 -0.00328 1.94903 A23 1.94023 0.00026 -0.00001 0.00345 0.00344 1.94367 A24 1.94619 0.00037 0.00002 -0.00191 -0.00189 1.94430 A25 1.88345 -0.00026 -0.00001 0.00044 0.00043 1.88388 A26 1.85874 -0.00028 0.00000 -0.00115 -0.00116 1.85758 A27 1.87897 -0.00020 -0.00002 0.00254 0.00253 1.88150 A28 1.89771 0.00898 -0.00012 0.04462 0.04450 1.94221 A29 1.76227 0.00406 -0.00018 0.04477 0.04459 1.80686 A30 1.90688 0.00131 -0.00006 0.01194 0.01188 1.91876 A31 1.74798 0.00436 -0.00009 0.03596 0.03587 1.78384 D1 -3.09043 0.00010 -0.00001 0.00209 0.00206 -3.08837 D2 -0.97144 -0.00039 0.00002 -0.01059 -0.01055 -0.98199 D3 1.15783 0.00028 0.00002 -0.00525 -0.00522 1.15261 D4 -1.00150 0.00005 0.00000 0.00018 0.00015 -1.00135 D5 1.11749 -0.00044 0.00003 -0.01250 -0.01246 1.10504 D6 -3.03643 0.00023 0.00003 -0.00716 -0.00712 -3.04355 D7 1.08515 0.00010 -0.00001 0.00263 0.00260 1.08775 D8 -3.07904 -0.00040 0.00001 -0.01004 -0.01001 -3.08905 D9 -0.94978 0.00027 0.00002 -0.00471 -0.00468 -0.95446 D10 -0.79951 0.00019 0.00033 0.06453 0.06482 -0.73469 D11 -2.91017 0.00067 0.00026 0.08582 0.08606 -2.82411 D12 1.09500 0.00042 0.00029 0.07519 0.07548 1.17048 D13 1.33731 -0.00031 0.00036 0.04801 0.04836 1.38567 D14 -0.77334 0.00018 0.00030 0.06931 0.06959 -0.70375 D15 -3.05135 -0.00007 0.00033 0.05867 0.05901 -2.99234 D16 -2.85078 0.00072 0.00032 0.06689 0.06723 -2.78355 D17 1.32176 0.00120 0.00026 0.08818 0.08846 1.41022 D18 -0.95626 0.00095 0.00029 0.07755 0.07788 -0.87838 D19 2.96859 0.00008 0.00039 -0.03298 -0.03260 2.93599 D20 0.90818 0.00052 0.00040 -0.02878 -0.02834 0.87984 D21 -1.19045 -0.00026 0.00043 -0.04207 -0.04168 -1.23213 D22 -2.44235 0.00020 0.00004 -0.00354 -0.00354 -2.44589 D23 0.83614 0.00063 -0.00003 0.03624 0.03619 0.87233 D24 1.76751 0.00016 0.00000 0.01109 0.01105 1.77857 D25 -1.23718 0.00059 -0.00007 0.05087 0.05078 -1.18640 D26 -0.16979 -0.00015 0.00006 -0.00090 -0.00079 -0.17058 D27 3.10870 0.00028 -0.00001 0.03888 0.03893 -3.13555 D28 1.32415 0.00119 0.00048 -0.01401 -0.01351 1.31064 D29 -3.01371 0.00045 0.00047 -0.01654 -0.01613 -3.02984 D30 -0.98514 -0.00067 0.00049 -0.02606 -0.02553 -1.01066 D31 0.74549 -0.00020 0.00005 -0.02292 -0.02284 0.72265 D32 2.85232 -0.00031 0.00004 -0.02223 -0.02217 2.83015 D33 -1.33393 -0.00013 0.00003 -0.01794 -0.01789 -1.35182 D34 -2.25398 0.00022 -0.00002 0.01817 0.01814 -2.23584 D35 -0.14715 0.00011 -0.00003 0.01887 0.01882 -0.12834 D36 1.94978 0.00029 -0.00004 0.02316 0.02309 1.97287 D37 1.40782 0.00158 -0.00010 0.17538 0.17528 1.58310 D38 -1.59816 0.00060 0.00115 0.03263 0.03379 -1.56438 Item Value Threshold Converged? Maximum Force 0.008983 0.000450 NO RMS Force 0.001468 0.000300 NO Maximum Displacement 0.437347 0.001800 NO RMS Displacement 0.104797 0.001200 NO Predicted change in Energy=-8.532262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.780581 -1.355455 -0.908103 2 1 0 -2.362720 -0.497391 -1.231935 3 1 0 -1.446032 -1.894503 -1.789289 4 1 0 -2.412705 -2.011477 -0.319426 5 6 0 -0.586973 -0.911064 -0.094480 6 1 0 0.021624 -1.773199 0.181174 7 6 0 0.289835 0.083647 -0.884990 8 1 0 0.337656 -0.326286 -1.903033 9 6 0 1.676582 0.276109 -0.396455 10 1 0 0.144015 0.774681 1.881865 11 1 0 2.068463 1.278886 -0.413376 12 6 0 2.559161 -0.878107 -0.117027 13 1 0 2.463551 -1.653213 -0.880761 14 1 0 3.600563 -0.577949 -0.074227 15 1 0 2.308345 -1.350159 0.835277 16 8 0 -1.144081 -0.344236 1.081890 17 8 0 -0.154768 -0.123668 2.061558 18 1 0 -1.232179 1.755196 0.508994 19 8 0 -0.391133 1.306934 -1.100733 20 8 0 -0.420930 2.060611 0.097251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086290 0.000000 3 H 1.085811 1.761500 0.000000 4 H 1.084659 1.768510 1.763133 0.000000 5 C 1.511346 2.149001 2.139513 2.143550 0.000000 6 H 2.146852 3.051173 2.459970 2.496665 1.090711 7 C 2.521542 2.737521 2.782817 3.465996 1.543745 8 H 2.556561 2.787773 2.377770 3.593350 2.113709 9 C 3.856911 4.196700 4.049971 4.686284 2.573762 10 H 4.003183 4.194954 4.809384 4.375521 2.698522 11 H 4.690379 4.843613 4.931046 5.560233 3.456721 12 C 4.437006 5.060917 4.457701 5.103425 3.146387 13 H 4.254652 4.975151 4.021005 4.921516 3.236467 14 H 5.500598 6.075156 5.490253 6.186641 4.200814 15 H 4.445078 5.178747 4.613026 4.904997 3.072477 16 O 2.321157 2.619604 3.276916 2.520474 1.419687 17 O 3.602701 3.982690 4.430829 3.785656 2.335657 18 H 3.461945 3.063185 4.318350 4.033330 2.808811 19 O 3.009318 2.675810 3.440367 3.963464 2.443444 20 O 3.811679 3.475724 4.500311 4.552218 2.982480 6 7 8 9 10 6 H 0.000000 7 C 2.157898 0.000000 8 H 2.556824 1.098519 0.000000 9 C 2.696703 1.482827 2.103658 0.000000 10 H 3.065783 2.855570 3.946527 2.790713 0.000000 11 H 3.722670 2.194205 2.791298 1.076764 3.037410 12 C 2.707251 2.581585 2.903344 1.479608 3.544039 13 H 2.665541 2.782399 2.706511 2.139195 4.348221 14 H 3.781886 3.472171 3.748923 2.129542 4.195669 15 H 2.415762 3.014880 3.525659 2.135658 3.208523 16 O 2.052338 2.471400 3.332512 3.244453 1.884443 17 O 2.507570 2.987105 4.000189 3.091195 0.963635 18 H 3.758864 2.655898 3.551735 3.386507 2.177176 19 O 3.361677 1.416578 1.960160 2.415379 3.076617 20 O 3.860181 2.319131 3.205287 2.797812 2.271041 11 12 13 14 15 11 H 0.000000 12 C 2.231867 0.000000 13 H 2.995288 1.092346 0.000000 14 H 2.431089 1.084641 1.760536 0.000000 15 H 2.920370 1.092073 1.749491 1.758788 0.000000 16 O 3.897537 3.928921 4.310502 4.889057 3.604434 17 O 3.610431 3.561013 4.225202 4.344014 3.012469 18 H 3.460040 4.658374 5.216042 5.398066 4.720700 19 O 2.553989 3.800831 4.118261 4.532123 4.253876 20 O 2.658743 4.190814 4.803043 4.812880 4.430235 16 17 18 19 20 16 O 0.000000 17 O 1.409659 0.000000 18 H 2.177978 2.664846 0.000000 19 O 2.838510 3.478876 1.870700 0.000000 20 O 2.697360 2.949648 0.959654 1.415657 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 6 0 -1.709904 -1.353678 -1.024715 2 1 0 -2.288367 -0.493930 -1.350660 3 1 0 -1.326204 -1.861610 -1.904354 4 1 0 -2.359685 -2.035265 -0.486469 5 6 0 -0.562754 -0.918416 -0.142241 6 1 0 0.044478 -1.780440 0.136748 7 6 0 0.336087 0.110930 -0.860350 8 1 0 0.438036 -0.267580 -1.886546 9 6 0 1.695190 0.306679 -0.300618 10 1 0 0.049291 0.716583 1.915477 11 1 0 2.072909 1.314532 -0.269309 12 6 0 2.580107 -0.843814 -0.013343 13 1 0 2.532017 -1.596809 -0.803221 14 1 0 3.613865 -0.531537 0.088007 15 1 0 2.291269 -1.347486 0.911596 16 8 0 -1.183135 -0.394485 1.022291 17 8 0 -0.244668 -0.190575 2.054202 18 1 0 -1.274286 1.719883 0.507774 19 8 0 -0.351483 1.331171 -1.072371 20 8 0 -0.448924 2.048070 0.144446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6762156 1.3845835 1.2935264 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 521.2725248084 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 = 521.2598812886 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992259 0.107195 0.062628 0.003151 Ang= 14.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.834743839 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001510603 -0.000196819 0.000944142 2 1 -0.001435042 0.001534422 -0.000710428 3 1 0.000767912 -0.001145330 -0.001652923 4 1 -0.001650627 -0.001336122 0.000920315 5 6 0.003254639 -0.001241981 -0.000539206 6 1 0.000679551 -0.001270994 0.001378140 7 6 0.001822965 -0.000698942 0.001785825 8 1 -0.000405536 -0.000005918 -0.001954578 9 6 -0.000579958 0.001581595 0.001018612 10 1 0.001471921 0.003120827 -0.004616810 11 1 0.000648493 0.002083490 0.000352499 12 6 -0.001058623 0.000466758 0.000124836 13 1 0.000083019 -0.002068843 -0.001556095 14 1 0.002194447 0.000438723 0.000366000 15 1 -0.000012424 -0.001472642 0.002361423 16 8 -0.006846207 0.001814249 -0.000868960 17 8 0.004903316 -0.006427134 0.004986411 18 1 -0.006270632 -0.002449425 0.000012387 19 8 -0.002212291 -0.000475112 -0.006227743 20 8 0.006155680 0.007749197 0.003876152 ------------------------------------------------------------------- Cartesian Forces: Max 0.007749197 RMS 0.002743980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015545939 RMS 0.002830102 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 1.24D-03 DEPred=-8.53D-04 R=-1.46D+00 Trust test=-1.46D+00 RLast= 3.17D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73533. Iteration 1 RMS(Cart)= 0.07668677 RMS(Int)= 0.00199296 Iteration 2 RMS(Cart)= 0.00308000 RMS(Int)= 0.00001399 Iteration 3 RMS(Cart)= 0.00001444 RMS(Int)= 0.00000990 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05279 0.00219 0.00310 0.00000 0.00310 2.05589 R2 2.05189 0.00215 0.00378 0.00000 0.00378 2.05566 R3 2.04971 0.00227 0.00328 0.00000 0.00328 2.05298 R4 2.85603 0.00363 0.00315 0.00000 0.00315 2.85918 R5 2.06115 0.00173 0.00208 0.00000 0.00208 2.06323 R6 2.91726 0.00344 0.00094 0.00000 0.00094 2.91820 R7 2.68282 -0.00082 0.00209 0.00000 0.00209 2.68491 R8 2.07590 0.00180 0.00286 0.00000 0.00286 2.07876 R9 2.80214 0.00220 -0.00042 0.00000 -0.00042 2.80172 R10 2.67694 0.00564 0.00932 0.00000 0.00932 2.68627 R11 2.03479 0.00217 0.00301 0.00000 0.00301 2.03780 R12 2.79605 0.00302 0.00236 0.00000 0.00236 2.79841 R13 1.82101 0.00423 0.00723 0.00000 0.00723 1.82824 R14 2.06424 0.00255 0.00355 0.00000 0.00355 2.06779 R15 2.04967 0.00224 0.00375 0.00000 0.00375 2.05342 R16 2.06372 0.00270 0.00397 0.00000 0.00397 2.06769 R17 2.66387 0.00421 0.01874 0.00000 0.01874 2.68261 R18 1.81348 0.00608 0.00579 0.00000 0.00579 1.81927 R19 2.67520 0.00611 0.02454 0.00000 0.02454 2.69974 A1 1.89160 -0.00003 0.00126 0.00000 0.00126 1.89287 A2 1.90416 -0.00046 0.00014 0.00000 0.00014 1.90430 A3 1.92992 0.00039 0.00154 0.00000 0.00154 1.93147 A4 1.89626 -0.00016 0.00005 0.00000 0.00005 1.89632 A5 1.91721 -0.00034 -0.00178 0.00000 -0.00178 1.91543 A6 1.92402 0.00058 -0.00119 0.00000 -0.00119 1.92283 A7 1.92230 -0.00070 0.00527 0.00000 0.00528 1.92758 A8 1.94159 0.00261 0.00854 0.00000 0.00854 1.95013 A9 1.82715 0.00203 0.00081 0.00000 0.00080 1.82795 A10 1.89844 0.00034 -0.00005 0.00000 -0.00002 1.89842 A11 1.90195 -0.00075 -0.00712 0.00000 -0.00711 1.89484 A12 1.97135 -0.00354 -0.00760 0.00000 -0.00759 1.96376 A13 1.83261 0.00053 0.00438 0.00000 0.00438 1.83699 A14 2.03320 -0.00410 -0.00740 0.00000 -0.00740 2.02579 A15 1.94055 0.00402 0.00709 0.00000 0.00709 1.94764 A16 1.88920 0.00209 0.01332 0.00000 0.01332 1.90252 A17 1.77423 -0.00231 -0.01130 0.00000 -0.01131 1.76293 A18 1.96889 0.00000 -0.00534 0.00000 -0.00534 1.96354 A19 2.04436 0.00010 0.00030 0.00000 0.00034 2.04470 A20 2.11626 -0.00026 0.00157 0.00000 0.00162 2.11788 A21 2.10873 0.00022 0.00219 0.00000 0.00224 2.11096 A22 1.94903 0.00054 0.00241 0.00000 0.00242 1.95145 A23 1.94367 0.00001 -0.00253 0.00000 -0.00253 1.94114 A24 1.94430 0.00075 0.00139 0.00000 0.00139 1.94569 A25 1.88388 -0.00028 -0.00032 0.00000 -0.00032 1.88356 A26 1.85758 -0.00049 0.00086 0.00000 0.00086 1.85843 A27 1.88150 -0.00061 -0.00186 0.00000 -0.00186 1.87964 A28 1.94221 -0.01555 -0.03272 0.00000 -0.03272 1.90948 A29 1.80686 -0.00501 -0.03279 0.00000 -0.03279 1.77407 A30 1.91876 0.00608 -0.00874 0.00000 -0.00874 1.91002 A31 1.78384 -0.00454 -0.02637 0.00000 -0.02637 1.75747 D1 -3.08837 -0.00055 -0.00151 0.00000 -0.00151 -3.08988 D2 -0.98199 0.00112 0.00776 0.00000 0.00776 -0.97423 D3 1.15261 -0.00044 0.00384 0.00000 0.00384 1.15645 D4 -1.00135 -0.00056 -0.00011 0.00000 -0.00011 -1.00145 D5 1.10504 0.00111 0.00916 0.00000 0.00916 1.11419 D6 -3.04355 -0.00045 0.00524 0.00000 0.00524 -3.03832 D7 1.08775 -0.00061 -0.00191 0.00000 -0.00191 1.08584 D8 -3.08905 0.00106 0.00736 0.00000 0.00736 -3.08169 D9 -0.95446 -0.00050 0.00344 0.00000 0.00344 -0.95102 D10 -0.73469 -0.00067 -0.04767 0.00000 -0.04766 -0.78235 D11 -2.82411 -0.00127 -0.06328 0.00000 -0.06328 -2.88739 D12 1.17048 -0.00139 -0.05550 0.00000 -0.05550 1.11498 D13 1.38567 0.00033 -0.03556 0.00000 -0.03556 1.35012 D14 -0.70375 -0.00026 -0.05117 0.00000 -0.05117 -0.75492 D15 -2.99234 -0.00038 -0.04339 0.00000 -0.04340 -3.03574 D16 -2.78355 -0.00269 -0.04943 0.00000 -0.04943 -2.83298 D17 1.41022 -0.00328 -0.06505 0.00000 -0.06505 1.34516 D18 -0.87838 -0.00340 -0.05727 0.00000 -0.05728 -0.93565 D19 2.93599 -0.00169 0.02397 0.00000 0.02397 2.95996 D20 0.87984 -0.00159 0.02084 0.00000 0.02083 0.90067 D21 -1.23213 0.00083 0.03065 0.00000 0.03065 -1.20148 D22 -2.44589 -0.00075 0.00260 0.00000 0.00261 -2.44328 D23 0.87233 -0.00118 -0.02661 0.00000 -0.02661 0.84572 D24 1.77857 -0.00036 -0.00813 0.00000 -0.00812 1.77045 D25 -1.18640 -0.00078 -0.03734 0.00000 -0.03734 -1.22374 D26 -0.17058 0.00120 0.00058 0.00000 0.00057 -0.17001 D27 -3.13555 0.00078 -0.02863 0.00000 -0.02864 3.11899 D28 1.31064 -0.00169 0.00993 0.00000 0.00993 1.32057 D29 -3.02984 -0.00074 0.01186 0.00000 0.01187 -3.01797 D30 -1.01066 0.00039 0.01877 0.00000 0.01876 -0.99190 D31 0.72265 0.00029 0.01680 0.00000 0.01679 0.73944 D32 2.83015 0.00031 0.01630 0.00000 0.01630 2.84645 D33 -1.35182 0.00005 0.01316 0.00000 0.01315 -1.33867 D34 -2.23584 -0.00013 -0.01334 0.00000 -0.01333 -2.24918 D35 -0.12834 -0.00011 -0.01384 0.00000 -0.01383 -0.14217 D36 1.97287 -0.00037 -0.01698 0.00000 -0.01697 1.95590 D37 1.58310 -0.00494 -0.12889 0.00000 -0.12889 1.45421 D38 -1.56438 -0.00252 -0.02484 0.00000 -0.02484 -1.58922 Item Value Threshold Converged? Maximum Force 0.015546 0.000450 NO RMS Force 0.002830 0.000300 NO Maximum Displacement 0.328395 0.001800 NO RMS Displacement 0.077108 0.001200 NO Predicted change in Energy=-1.119949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.814083 -1.336663 -0.899880 2 1 0 -2.394276 -0.462767 -1.188453 3 1 0 -1.513943 -1.864160 -1.802650 4 1 0 -2.437695 -1.996364 -0.303098 5 6 0 -0.586971 -0.927511 -0.115026 6 1 0 0.019708 -1.802239 0.127554 7 6 0 0.283449 0.079195 -0.898352 8 1 0 0.341324 -0.322515 -1.920773 9 6 0 1.657856 0.290464 -0.384067 10 1 0 0.317794 0.672518 1.722056 11 1 0 2.036971 1.299938 -0.393213 12 6 0 2.540534 -0.851573 -0.053065 13 1 0 2.480595 -1.643275 -0.806025 14 1 0 3.578344 -0.538078 0.020574 15 1 0 2.262818 -1.309149 0.901250 16 8 0 -1.096549 -0.381144 1.093469 17 8 0 -0.029485 -0.183767 2.008684 18 1 0 -1.265099 1.753763 0.466994 19 8 0 -0.406285 1.301229 -1.125492 20 8 0 -0.437315 2.061454 0.083687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087930 0.000000 3 H 1.087810 1.765255 0.000000 4 H 1.086392 1.771344 1.766198 0.000000 5 C 1.513012 2.152808 2.141182 2.145460 0.000000 6 H 2.152945 3.058330 2.466091 2.502394 1.091812 7 C 2.530671 2.747379 2.797320 3.473745 1.544243 8 H 2.591621 2.835396 2.415085 3.625134 2.118602 9 C 3.868846 4.199306 4.088409 4.691448 2.568092 10 H 3.931444 4.137059 4.713124 4.337845 2.598762 11 H 4.694571 4.834820 4.960546 5.558451 3.453113 12 C 4.462634 5.078644 4.530470 5.114277 3.129041 13 H 4.306631 5.030329 4.122909 4.956529 3.224865 14 H 5.528403 6.094227 5.569023 6.198717 4.185677 15 H 4.457124 5.174143 4.677931 4.900770 3.049552 16 O 2.324073 2.626391 3.280405 2.521510 1.420791 17 O 3.601903 3.986447 4.421945 3.798594 2.318208 18 H 3.423516 2.988069 4.278151 4.003933 2.826277 19 O 2.998544 2.658524 3.421276 3.959429 2.453767 20 O 3.796062 3.437983 4.486405 4.540596 2.999299 6 7 8 9 10 6 H 0.000000 7 C 2.159129 0.000000 8 H 2.547286 1.100030 0.000000 9 C 2.706417 1.482605 2.114348 0.000000 10 H 2.959005 2.686959 3.776354 2.525368 0.000000 11 H 3.736850 2.195500 2.800181 1.078355 2.797068 12 C 2.700176 2.583655 2.933388 1.480855 3.227148 13 H 2.636817 2.793363 2.750191 2.143430 4.053615 14 H 3.778020 3.475886 3.780687 2.130373 3.871921 15 H 2.423486 3.013963 3.553788 2.139342 2.895487 16 O 2.049032 2.466507 3.340146 3.197017 1.872349 17 O 2.482040 2.935632 3.949352 2.966020 0.967462 18 H 3.796196 2.658260 3.548656 3.377753 2.291249 19 O 3.373886 1.421510 1.956510 2.414961 3.004680 20 O 3.890876 2.326639 3.210521 2.782973 2.276749 11 12 13 14 15 11 H 0.000000 12 C 2.235683 0.000000 13 H 3.004949 1.094227 0.000000 14 H 2.434205 1.086623 1.763456 0.000000 15 H 2.921297 1.094176 1.753242 1.760894 0.000000 16 O 3.854246 3.842423 4.242288 4.798995 3.490485 17 O 3.498676 3.361811 4.043915 4.134556 2.783442 18 H 3.442322 4.641238 5.214467 5.376874 4.692144 19 O 2.550635 3.803736 4.135969 4.535834 4.248044 20 O 2.632382 4.167975 4.799041 4.784043 4.395463 16 17 18 19 20 16 O 0.000000 17 O 1.419577 0.000000 18 H 2.231302 2.767232 0.000000 19 O 2.868908 3.488589 1.865037 0.000000 20 O 2.724065 2.985457 0.962717 1.428643 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 6 0 -1.849966 -1.145374 -1.063041 2 1 0 -2.440705 -0.236127 -1.151869 3 1 0 -1.585490 -1.483192 -2.062671 4 1 0 -2.450005 -1.913947 -0.583984 5 6 0 -0.593000 -0.889218 -0.260778 6 1 0 0.022408 -1.790058 -0.218192 7 6 0 0.246483 0.258031 -0.863916 8 1 0 0.264246 0.065252 -1.946776 9 6 0 1.639999 0.374349 -0.371268 10 1 0 0.383353 0.325715 1.818701 11 1 0 2.018795 1.368742 -0.196495 12 6 0 2.534563 -0.803919 -0.305142 13 1 0 2.445000 -1.432848 -1.196073 14 1 0 3.574558 -0.503352 -0.211232 15 1 0 2.294188 -1.441937 0.550647 16 8 0 -1.054806 -0.594445 1.050135 17 8 0 0.047257 -0.572703 1.944664 18 1 0 -1.247007 1.620600 0.862132 19 8 0 -0.451201 1.495770 -0.819972 20 8 0 -0.434728 2.003620 0.515257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6896642 1.4150434 1.2942951 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 522.1857264237 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 = 522.1728808440 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.01D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999632 0.022163 0.015299 0.003200 Ang= 3.11 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995237 -0.085317 -0.047156 -0.000224 Ang= -11.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -497.836188732 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000519420 -0.000511712 -0.000109097 2 1 -0.000705506 0.000581202 -0.000388232 3 1 0.000024983 -0.000420413 -0.000845709 4 1 -0.000814789 -0.000656504 0.000336630 5 6 -0.000822228 -0.000806595 -0.000296262 6 1 0.000331843 -0.000863748 0.000134376 7 6 -0.000318444 0.000904584 -0.001153856 8 1 0.000416950 -0.000704942 -0.000728131 9 6 0.000464299 0.000946258 0.000418725 10 1 0.001312941 0.001637100 -0.000069407 11 1 0.000468886 0.000956737 -0.000048771 12 6 0.000514283 -0.000000312 0.000093794 13 1 0.000103998 -0.000956242 -0.000641427 14 1 0.001033608 0.000053348 0.000104132 15 1 0.000008517 -0.000679565 0.000833391 16 8 0.000323726 -0.000181100 0.001217343 17 8 -0.001182309 -0.000756504 0.000644644 18 1 -0.002183659 -0.000100699 0.001918983 19 8 0.000399981 0.000759040 0.000077012 20 8 0.001142342 0.000800067 -0.001498137 ------------------------------------------------------------------- Cartesian Forces: Max 0.002183659 RMS 0.000790043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002758981 RMS 0.000896039 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00321 0.00406 0.00624 0.00805 0.00851 Eigenvalues --- 0.00856 0.01162 0.01241 0.03616 0.04050 Eigenvalues --- 0.04891 0.05045 0.05423 0.05642 0.05750 Eigenvalues --- 0.07160 0.07205 0.07471 0.08537 0.14503 Eigenvalues --- 0.15841 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16035 0.16409 0.17501 0.19691 Eigenvalues --- 0.21215 0.22030 0.22328 0.24574 0.27813 Eigenvalues --- 0.29983 0.31901 0.32882 0.32960 0.33154 Eigenvalues --- 0.33444 0.33755 0.34023 0.34192 0.34263 Eigenvalues --- 0.34320 0.34862 0.35611 0.36435 0.38543 Eigenvalues --- 0.40099 0.43571 0.51035 0.52724 RFO step: Lambda=-2.75802526D-04 EMin= 3.21184984D-03 Quartic linear search produced a step of 0.01175. Iteration 1 RMS(Cart)= 0.02155705 RMS(Int)= 0.00015449 Iteration 2 RMS(Cart)= 0.00022898 RMS(Int)= 0.00000616 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05589 0.00095 -0.00001 0.00230 0.00228 2.05817 R2 2.05566 0.00091 -0.00002 0.00213 0.00211 2.05777 R3 2.05298 0.00105 -0.00001 0.00256 0.00255 2.05553 R4 2.85918 0.00243 -0.00001 0.00746 0.00745 2.86663 R5 2.06323 0.00091 -0.00001 0.00233 0.00232 2.06554 R6 2.91820 0.00276 0.00000 0.00987 0.00986 2.92806 R7 2.68491 0.00163 -0.00001 0.00352 0.00351 2.68842 R8 2.07876 0.00096 -0.00001 0.00246 0.00245 2.08120 R9 2.80172 0.00271 0.00000 0.00790 0.00790 2.80962 R10 2.68627 0.00149 -0.00004 0.00242 0.00238 2.68865 R11 2.03780 0.00106 -0.00001 0.00255 0.00254 2.04034 R12 2.79841 0.00230 -0.00001 0.00641 0.00640 2.80481 R13 1.82824 0.00194 -0.00003 0.00282 0.00279 1.83103 R14 2.06779 0.00113 -0.00002 0.00283 0.00282 2.07061 R15 2.05342 0.00101 -0.00002 0.00240 0.00238 2.05580 R16 2.06769 0.00101 -0.00002 0.00245 0.00243 2.07012 R17 2.68261 0.00059 -0.00008 -0.00093 -0.00101 2.68160 R18 1.81927 0.00267 -0.00002 0.00417 0.00415 1.82342 R19 2.69974 0.00074 -0.00010 -0.00087 -0.00097 2.69877 A1 1.89287 -0.00029 -0.00001 -0.00215 -0.00216 1.89071 A2 1.90430 -0.00033 0.00000 -0.00182 -0.00182 1.90248 A3 1.93147 0.00030 -0.00001 0.00160 0.00159 1.93306 A4 1.89632 -0.00027 0.00000 -0.00145 -0.00145 1.89487 A5 1.91543 0.00020 0.00001 0.00131 0.00132 1.91675 A6 1.92283 0.00035 0.00001 0.00236 0.00237 1.92520 A7 1.92758 -0.00038 -0.00002 -0.00268 -0.00270 1.92488 A8 1.95013 0.00071 -0.00004 0.00362 0.00358 1.95371 A9 1.82795 0.00015 0.00000 0.00167 0.00166 1.82962 A10 1.89842 -0.00003 0.00000 -0.00070 -0.00070 1.89772 A11 1.89484 0.00010 0.00003 -0.00054 -0.00051 1.89433 A12 1.96376 -0.00058 0.00003 -0.00147 -0.00145 1.96231 A13 1.83699 -0.00020 -0.00002 -0.00294 -0.00296 1.83403 A14 2.02579 0.00060 0.00003 0.00393 0.00395 2.02975 A15 1.94764 -0.00016 -0.00003 0.00017 0.00013 1.94778 A16 1.90252 -0.00029 -0.00006 -0.00496 -0.00502 1.89750 A17 1.76293 0.00022 0.00005 0.00281 0.00286 1.76578 A18 1.96354 -0.00023 0.00002 0.00026 0.00027 1.96381 A19 2.04470 -0.00017 0.00000 -0.00115 -0.00118 2.04352 A20 2.11788 0.00053 -0.00001 0.00175 0.00172 2.11960 A21 2.11096 -0.00037 -0.00001 -0.00249 -0.00253 2.10843 A22 1.95145 0.00022 -0.00001 0.00089 0.00088 1.95233 A23 1.94114 0.00021 0.00001 0.00150 0.00151 1.94265 A24 1.94569 0.00042 -0.00001 0.00250 0.00249 1.94818 A25 1.88356 -0.00027 0.00000 -0.00176 -0.00176 1.88181 A26 1.85843 -0.00033 0.00000 -0.00205 -0.00206 1.85638 A27 1.87964 -0.00031 0.00001 -0.00144 -0.00143 1.87821 A28 1.90948 0.00180 0.00014 0.01029 0.01043 1.91991 A29 1.77407 0.00145 0.00014 0.01152 0.01165 1.78572 A30 1.91002 0.00227 0.00004 0.00923 0.00927 1.91929 A31 1.75747 0.00207 0.00011 0.01531 0.01542 1.77289 D1 -3.08988 -0.00004 0.00001 -0.00243 -0.00243 -3.09230 D2 -0.97423 0.00014 -0.00003 -0.00273 -0.00276 -0.97699 D3 1.15645 -0.00007 -0.00002 -0.00143 -0.00144 1.15500 D4 -1.00145 -0.00008 0.00000 -0.00326 -0.00325 -1.00471 D5 1.11419 0.00010 -0.00004 -0.00355 -0.00359 1.11060 D6 -3.03832 -0.00010 -0.00002 -0.00225 -0.00227 -3.04059 D7 1.08584 -0.00006 0.00001 -0.00275 -0.00274 1.08310 D8 -3.08169 0.00012 -0.00003 -0.00304 -0.00308 -3.08477 D9 -0.95102 -0.00009 -0.00001 -0.00175 -0.00176 -0.95278 D10 -0.78235 -0.00005 0.00020 -0.03007 -0.02987 -0.81222 D11 -2.88739 0.00011 0.00027 -0.02401 -0.02374 -2.91113 D12 1.11498 0.00004 0.00023 -0.02825 -0.02802 1.08697 D13 1.35012 -0.00008 0.00015 -0.03156 -0.03141 1.31871 D14 -0.75492 0.00007 0.00022 -0.02550 -0.02528 -0.78020 D15 -3.03574 0.00000 0.00018 -0.02974 -0.02956 -3.06529 D16 -2.83298 -0.00034 0.00021 -0.03364 -0.03343 -2.86642 D17 1.34516 -0.00019 0.00028 -0.02758 -0.02731 1.31786 D18 -0.93565 -0.00026 0.00024 -0.03183 -0.03158 -0.96724 D19 2.95996 -0.00026 -0.00010 0.00405 0.00395 2.96391 D20 0.90067 0.00005 -0.00009 0.00654 0.00645 0.90712 D21 -1.20148 0.00039 -0.00013 0.00871 0.00858 -1.19290 D22 -2.44328 -0.00004 -0.00001 0.00020 0.00018 -2.44309 D23 0.84572 0.00009 0.00011 0.01476 0.01488 0.86060 D24 1.77045 0.00004 0.00003 0.00511 0.00515 1.77559 D25 -1.22374 0.00018 0.00016 0.01968 0.01984 -1.20390 D26 -0.17001 0.00007 0.00000 0.00446 0.00446 -0.16555 D27 3.11899 0.00020 0.00012 0.01902 0.01915 3.13814 D28 1.32057 0.00027 -0.00004 0.01438 0.01434 1.33491 D29 -3.01797 0.00009 -0.00005 0.01251 0.01246 -3.00551 D30 -0.99190 -0.00022 -0.00008 0.00842 0.00834 -0.98356 D31 0.73944 -0.00004 -0.00007 -0.00761 -0.00767 0.73177 D32 2.84645 -0.00009 -0.00007 -0.00819 -0.00826 2.83819 D33 -1.33867 -0.00005 -0.00006 -0.00729 -0.00734 -1.34601 D34 -2.24918 0.00008 0.00006 0.00738 0.00743 -2.24175 D35 -0.14217 0.00003 0.00006 0.00679 0.00685 -0.13532 D36 1.95590 0.00006 0.00007 0.00769 0.00776 1.96366 D37 1.45421 -0.00019 0.00055 -0.02269 -0.02215 1.43206 D38 -1.58922 -0.00017 0.00011 0.01855 0.01866 -1.57056 Item Value Threshold Converged? Maximum Force 0.002759 0.000450 NO RMS Force 0.000896 0.000300 NO Maximum Displacement 0.067217 0.001800 NO RMS Displacement 0.021615 0.001200 NO Predicted change in Energy=-1.398221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.833378 -1.330616 -0.898563 2 1 0 -2.411949 -0.450337 -1.175312 3 1 0 -1.544868 -1.851348 -1.810354 4 1 0 -2.458845 -1.993168 -0.304429 5 6 0 -0.594257 -0.935821 -0.117625 6 1 0 0.006086 -1.819687 0.112819 7 6 0 0.285037 0.073198 -0.898365 8 1 0 0.358763 -0.339115 -1.916932 9 6 0 1.658057 0.294824 -0.372783 10 1 0 0.347534 0.645070 1.728728 11 1 0 2.031566 1.307786 -0.385007 12 6 0 2.554219 -0.841822 -0.044300 13 1 0 2.502801 -1.633516 -0.800061 14 1 0 3.590558 -0.519400 0.030107 15 1 0 2.282646 -1.307448 0.909364 16 8 0 -1.089207 -0.394822 1.101504 17 8 0 -0.021544 -0.203364 2.016445 18 1 0 -1.268621 1.770116 0.454415 19 8 0 -0.407776 1.291456 -1.143595 20 8 0 -0.449127 2.077371 0.048117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089139 0.000000 3 H 1.088927 1.765768 0.000000 4 H 1.087741 1.772276 1.767279 0.000000 5 C 1.516954 2.158333 2.146435 2.151644 0.000000 6 H 2.155391 3.062889 2.470841 2.506009 1.093039 7 C 2.541333 2.761254 2.807874 3.485903 1.549462 8 H 2.612591 2.870404 2.433520 3.643483 2.121747 9 C 3.886981 4.214768 4.114778 4.710463 2.579246 10 H 3.944917 4.153084 4.726350 4.355433 2.606762 11 H 4.707727 4.843594 4.980223 5.573740 3.464132 12 C 4.496631 5.108353 4.576090 5.150153 3.150731 13 H 4.347861 5.069072 4.177531 4.999293 3.247193 14 H 5.562336 6.122736 5.615513 6.235317 4.208076 15 H 4.495642 5.207661 4.726792 4.942191 3.077236 16 O 2.330186 2.633746 3.287554 2.531258 1.422649 17 O 3.612577 3.995290 4.436300 3.811863 2.327821 18 H 3.429875 2.982218 4.280244 4.019302 2.846769 19 O 2.994602 2.655477 3.408044 3.962302 2.459299 20 O 3.798253 3.426187 4.482119 4.553300 3.021235 6 7 8 9 10 6 H 0.000000 7 C 2.164097 0.000000 8 H 2.536998 1.101325 0.000000 9 C 2.726898 1.486788 2.115287 0.000000 10 H 2.966947 2.689342 3.776187 2.501298 0.000000 11 H 3.759187 2.199570 2.803096 1.079699 2.782631 12 C 2.733840 2.591501 2.929077 1.484241 3.197489 13 H 2.664881 2.800181 2.742220 2.148174 4.028884 14 H 3.813925 3.484208 3.777295 2.135378 3.841680 15 H 2.465684 3.027295 3.553441 2.145061 2.868509 16 O 2.051196 2.471248 3.348235 3.193211 1.881226 17 O 2.497410 2.943908 3.954051 2.962712 0.968937 18 H 3.824690 2.668969 3.566584 3.380265 2.345541 19 O 3.380690 1.422772 1.960713 2.419730 3.039498 20 O 3.924087 2.334852 3.217687 2.791927 2.347469 11 12 13 14 15 11 H 0.000000 12 C 2.238317 0.000000 13 H 3.007589 1.095718 0.000000 14 H 2.437496 1.087884 1.764553 0.000000 15 H 2.928804 1.095461 1.754116 1.762029 0.000000 16 O 3.853286 3.845416 4.248862 4.802459 3.498457 17 O 3.502257 3.359889 4.043558 4.134331 2.784586 18 H 3.436511 4.656720 5.232785 5.388278 4.721216 19 O 2.554625 3.812183 4.140644 4.543506 4.267003 20 O 2.633191 4.189310 4.817049 4.802353 4.434110 16 17 18 19 20 16 O 0.000000 17 O 1.419041 0.000000 18 H 2.266688 2.808873 0.000000 19 O 2.889351 3.517032 1.877180 0.000000 20 O 2.762438 3.042843 0.964911 1.428128 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 6 0 -1.882203 -1.064428 -1.108409 2 1 0 -2.472212 -0.148953 -1.112833 3 1 0 -1.643219 -1.322798 -2.138890 4 1 0 -2.477378 -1.867332 -0.679118 5 6 0 -0.602843 -0.875641 -0.315473 6 1 0 0.006473 -1.782110 -0.357710 7 6 0 0.236922 0.313551 -0.845992 8 1 0 0.256101 0.185484 -1.939677 9 6 0 1.636167 0.404218 -0.351592 10 1 0 0.438490 0.172617 1.832080 11 1 0 2.011131 1.388680 -0.114975 12 6 0 2.545380 -0.768564 -0.381317 13 1 0 2.452384 -1.333308 -1.315669 14 1 0 3.585022 -0.465452 -0.277591 15 1 0 2.322963 -1.472384 0.428129 16 8 0 -1.031824 -0.681166 1.026945 17 8 0 0.082814 -0.725803 1.904025 18 1 0 -1.239324 1.575609 0.984665 19 8 0 -0.464650 1.545389 -0.724946 20 8 0 -0.441462 1.988471 0.632512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6785477 1.4088924 1.2776511 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 520.4916562474 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 = 520.4788006229 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.05D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999415 -0.033557 -0.006471 -0.001144 Ang= -3.92 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836260070 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137729 0.000430458 0.000333100 2 1 -0.000066651 0.000058944 -0.000035930 3 1 0.000179833 -0.000027294 -0.000132181 4 1 0.000046846 -0.000087123 0.000171679 5 6 0.000790470 0.000137807 0.000016121 6 1 0.000353919 -0.000195802 -0.000028370 7 6 -0.000396057 -0.000108359 -0.000001738 8 1 -0.000037532 -0.000055381 -0.000075470 9 6 -0.000219130 -0.000049851 0.000515195 10 1 -0.000183396 0.000397551 -0.000498707 11 1 -0.000032251 0.000166387 -0.000044398 12 6 -0.000183943 -0.000023504 -0.000121940 13 1 -0.000027516 -0.000109710 -0.000129592 14 1 0.000142515 0.000129735 -0.000002500 15 1 -0.000093130 -0.000118758 0.000071212 16 8 -0.000704729 0.001250211 -0.000022037 17 8 0.000127630 -0.000747386 -0.000059752 18 1 -0.000514274 -0.000621968 -0.000124180 19 8 -0.000373050 0.000210852 -0.000005093 20 8 0.001052716 -0.000636810 0.000174581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001250211 RMS 0.000350371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003269638 RMS 0.000537740 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 DE= -7.13D-05 DEPred=-1.40D-04 R= 5.10D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 2.1213D-01 3.2160D-01 Trust test= 5.10D-01 RLast= 1.07D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00375 0.00406 0.00574 0.00784 0.00851 Eigenvalues --- 0.00866 0.01127 0.01391 0.03562 0.04128 Eigenvalues --- 0.05008 0.05329 0.05484 0.05622 0.05737 Eigenvalues --- 0.07148 0.07177 0.07447 0.08544 0.15157 Eigenvalues --- 0.15811 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16017 0.16020 0.16417 0.17412 0.19418 Eigenvalues --- 0.21326 0.22033 0.23224 0.26224 0.28559 Eigenvalues --- 0.29919 0.31500 0.32842 0.32971 0.33198 Eigenvalues --- 0.33442 0.33864 0.34059 0.34188 0.34254 Eigenvalues --- 0.34323 0.35044 0.35364 0.38122 0.38712 Eigenvalues --- 0.42368 0.45083 0.50390 0.52082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-5.02175301D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66411 0.33589 Iteration 1 RMS(Cart)= 0.02453439 RMS(Int)= 0.00022262 Iteration 2 RMS(Cart)= 0.00029638 RMS(Int)= 0.00000548 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05817 0.00009 -0.00077 0.00179 0.00103 2.05920 R2 2.05777 0.00017 -0.00071 0.00183 0.00112 2.05890 R3 2.05553 0.00012 -0.00086 0.00201 0.00115 2.05668 R4 2.86663 -0.00051 -0.00250 0.00385 0.00135 2.86797 R5 2.06554 0.00035 -0.00078 0.00222 0.00144 2.06699 R6 2.92806 -0.00131 -0.00331 0.00314 -0.00017 2.92788 R7 2.68842 0.00011 -0.00118 0.00207 0.00089 2.68931 R8 2.08120 0.00009 -0.00082 0.00185 0.00103 2.08223 R9 2.80962 -0.00028 -0.00266 0.00437 0.00172 2.81134 R10 2.68865 -0.00099 -0.00080 0.00037 -0.00043 2.68822 R11 2.04034 0.00015 -0.00085 0.00202 0.00117 2.04150 R12 2.80481 -0.00005 -0.00215 0.00404 0.00189 2.80670 R13 1.83103 0.00042 -0.00094 0.00255 0.00161 1.83264 R14 2.07061 0.00017 -0.00095 0.00231 0.00136 2.07197 R15 2.05580 0.00017 -0.00080 0.00201 0.00121 2.05701 R16 2.07012 0.00014 -0.00082 0.00205 0.00124 2.07136 R17 2.68160 -0.00045 0.00034 -0.00093 -0.00059 2.68101 R18 1.82342 0.00058 -0.00139 0.00364 0.00224 1.82566 R19 2.69877 -0.00066 0.00033 -0.00092 -0.00059 2.69818 A1 1.89071 0.00004 0.00072 -0.00110 -0.00037 1.89034 A2 1.90248 0.00007 0.00061 -0.00074 -0.00013 1.90235 A3 1.93306 0.00011 -0.00053 0.00160 0.00107 1.93412 A4 1.89487 0.00016 0.00049 -0.00049 0.00000 1.89486 A5 1.91675 -0.00018 -0.00044 -0.00010 -0.00054 1.91621 A6 1.92520 -0.00020 -0.00080 0.00076 -0.00004 1.92516 A7 1.92488 -0.00007 0.00091 0.00053 0.00143 1.92632 A8 1.95371 0.00047 -0.00120 0.00364 0.00243 1.95614 A9 1.82962 -0.00006 -0.00056 0.00020 -0.00036 1.82926 A10 1.89772 -0.00005 0.00023 0.00010 0.00033 1.89805 A11 1.89433 0.00048 0.00017 0.00252 0.00269 1.89702 A12 1.96231 -0.00077 0.00049 -0.00694 -0.00645 1.95586 A13 1.83403 0.00055 0.00099 0.00352 0.00452 1.83855 A14 2.02975 -0.00035 -0.00133 -0.00190 -0.00325 2.02650 A15 1.94778 -0.00084 -0.00005 -0.00457 -0.00463 1.94315 A16 1.89750 -0.00004 0.00169 0.00048 0.00217 1.89967 A17 1.76578 0.00031 -0.00096 0.00589 0.00493 1.77072 A18 1.96381 0.00050 -0.00009 -0.00160 -0.00172 1.96209 A19 2.04352 0.00009 0.00040 -0.00058 -0.00017 2.04335 A20 2.11960 -0.00037 -0.00058 -0.00015 -0.00072 2.11887 A21 2.10843 0.00026 0.00085 -0.00069 0.00016 2.10860 A22 1.95233 -0.00004 -0.00030 0.00051 0.00021 1.95254 A23 1.94265 -0.00010 -0.00051 0.00055 0.00004 1.94269 A24 1.94818 0.00003 -0.00084 0.00176 0.00092 1.94910 A25 1.88181 0.00006 0.00059 -0.00093 -0.00034 1.88147 A26 1.85638 -0.00002 0.00069 -0.00145 -0.00076 1.85562 A27 1.87821 0.00007 0.00048 -0.00064 -0.00016 1.87805 A28 1.91991 -0.00138 -0.00350 -0.00022 -0.00372 1.91620 A29 1.78572 -0.00093 -0.00391 0.00151 -0.00240 1.78332 A30 1.91929 -0.00327 -0.00311 -0.00228 -0.00539 1.91390 A31 1.77289 -0.00102 -0.00518 0.00418 -0.00100 1.77189 D1 -3.09230 0.00009 0.00081 -0.00353 -0.00272 -3.09502 D2 -0.97699 0.00030 0.00093 -0.00058 0.00035 -0.97664 D3 1.15500 -0.00041 0.00048 -0.00684 -0.00636 1.14864 D4 -1.00471 0.00010 0.00109 -0.00395 -0.00286 -1.00757 D5 1.11060 0.00030 0.00121 -0.00100 0.00021 1.11081 D6 -3.04059 -0.00040 0.00076 -0.00726 -0.00650 -3.04709 D7 1.08310 0.00006 0.00092 -0.00415 -0.00323 1.07987 D8 -3.08477 0.00026 0.00103 -0.00119 -0.00016 -3.08493 D9 -0.95278 -0.00044 0.00059 -0.00746 -0.00687 -0.95965 D10 -0.81222 -0.00003 0.01003 0.00566 0.01570 -0.79652 D11 -2.91113 -0.00017 0.00797 0.00363 0.01161 -2.89952 D12 1.08697 0.00026 0.00941 0.01234 0.02174 1.10871 D13 1.31871 0.00015 0.01055 0.00878 0.01933 1.33804 D14 -0.78020 0.00001 0.00849 0.00674 0.01524 -0.76496 D15 -3.06529 0.00044 0.00993 0.01545 0.02537 -3.03992 D16 -2.86642 0.00024 0.01123 0.00761 0.01884 -2.84758 D17 1.31786 0.00010 0.00917 0.00557 0.01475 1.33261 D18 -0.96724 0.00053 0.01061 0.01428 0.02488 -0.94235 D19 2.96391 0.00018 -0.00133 0.01426 0.01293 2.97684 D20 0.90712 0.00006 -0.00217 0.01234 0.01017 0.91729 D21 -1.19290 0.00028 -0.00288 0.01489 0.01201 -1.18088 D22 -2.44309 0.00056 -0.00006 0.00985 0.00979 -2.43331 D23 0.86060 0.00061 -0.00500 0.01977 0.01478 0.87537 D24 1.77559 0.00011 -0.00173 0.00618 0.00445 1.78005 D25 -1.20390 0.00015 -0.00666 0.01611 0.00944 -1.19446 D26 -0.16555 -0.00051 -0.00150 -0.00034 -0.00183 -0.16738 D27 3.13814 -0.00046 -0.00643 0.00959 0.00316 3.14130 D28 1.33491 -0.00081 -0.00482 -0.01882 -0.02363 1.31128 D29 -3.00551 -0.00033 -0.00419 -0.01354 -0.01773 -3.02324 D30 -0.98356 0.00000 -0.00280 -0.01038 -0.01319 -0.99675 D31 0.73177 0.00000 0.00258 -0.00291 -0.00033 0.73143 D32 2.83819 -0.00002 0.00277 -0.00336 -0.00059 2.83760 D33 -1.34601 0.00002 0.00247 -0.00260 -0.00014 -1.34615 D34 -2.24175 0.00006 -0.00250 0.00737 0.00488 -2.23687 D35 -0.13532 0.00004 -0.00230 0.00692 0.00462 -0.13070 D36 1.96366 0.00009 -0.00261 0.00768 0.00507 1.96873 D37 1.43206 -0.00001 0.00744 -0.03932 -0.03188 1.40018 D38 -1.57056 0.00022 -0.00627 0.02618 0.01991 -1.55065 Item Value Threshold Converged? Maximum Force 0.003270 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.095601 0.001800 NO RMS Displacement 0.024445 0.001200 NO Predicted change in Energy=-7.129540D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829425 -1.335385 -0.900440 2 1 0 -2.410217 -0.459817 -1.189345 3 1 0 -1.532533 -1.863238 -1.806135 4 1 0 -2.456558 -1.995594 -0.304343 5 6 0 -0.596141 -0.929293 -0.114684 6 1 0 0.005715 -1.809041 0.130709 7 6 0 0.286907 0.076238 -0.895503 8 1 0 0.359297 -0.331156 -1.916732 9 6 0 1.660262 0.290736 -0.365285 10 1 0 0.341810 0.679706 1.680749 11 1 0 2.035518 1.303783 -0.367420 12 6 0 2.556095 -0.851774 -0.052073 13 1 0 2.504788 -1.633344 -0.819335 14 1 0 3.593241 -0.530994 0.027337 15 1 0 2.284078 -1.331690 0.895110 16 8 0 -1.101668 -0.371263 1.092923 17 8 0 -0.036311 -0.152774 2.004004 18 1 0 -1.270279 1.727963 0.480662 19 8 0 -0.402277 1.298912 -1.127297 20 8 0 -0.454610 2.057381 0.081272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089682 0.000000 3 H 1.089521 1.766452 0.000000 4 H 1.088349 1.773130 1.768254 0.000000 5 C 1.517667 2.160134 2.147112 2.152701 0.000000 6 H 2.157627 3.065889 2.473966 2.507361 1.093803 7 C 2.543927 2.765534 2.810904 3.488347 1.549369 8 H 2.613776 2.866331 2.436909 3.646806 2.125560 9 C 3.886975 4.220332 4.112127 4.709483 2.577329 10 H 3.929045 4.136376 4.705113 4.350711 2.586930 11 H 4.710318 4.852876 4.983062 5.573923 3.460655 12 C 4.492926 5.109919 4.562529 5.147684 3.153810 13 H 4.345199 5.066690 4.162521 5.001140 3.256990 14 H 5.559957 6.125920 5.604467 6.233389 4.210669 15 H 4.488310 5.209753 4.705932 4.934885 3.078518 16 O 2.330807 2.632279 3.288796 2.535061 1.423120 17 O 3.612427 3.990888 4.436387 3.818646 2.324915 18 H 3.406492 2.979054 4.265553 3.986022 2.805336 19 O 3.004619 2.669981 3.426002 3.968765 2.455171 20 O 3.790085 3.431494 4.482798 4.536861 2.996440 6 7 8 9 10 6 H 0.000000 7 C 2.164823 0.000000 8 H 2.549740 1.101870 0.000000 9 C 2.718934 1.487697 2.118076 0.000000 10 H 2.951177 2.646557 3.736846 2.464928 0.000000 11 H 3.749388 2.200767 2.807687 1.080318 2.730039 12 C 2.730240 2.592642 2.928125 1.485243 3.201743 13 H 2.679332 2.801333 2.739179 2.149760 4.034736 14 H 3.809782 3.486002 3.778589 2.136773 3.843354 15 H 2.450126 3.029398 3.551381 2.147094 2.904367 16 O 2.054108 2.466219 3.345751 3.192628 1.879814 17 O 2.500844 2.926441 3.944680 2.947642 0.969789 18 H 3.776377 2.654592 3.555698 3.371842 2.266690 19 O 3.377633 1.422545 1.964771 2.418914 2.970219 20 O 3.894042 2.329993 3.218630 2.791618 2.256237 11 12 13 14 15 11 H 0.000000 12 C 2.239837 0.000000 13 H 3.008514 1.096438 0.000000 14 H 2.439004 1.088521 1.765435 0.000000 15 H 2.932829 1.096115 1.754717 1.762967 0.000000 16 O 3.844517 3.862788 4.272716 4.816966 3.524887 17 O 3.469537 3.381807 4.076827 4.150170 2.829080 18 H 3.439108 4.645427 5.219149 5.381656 4.708153 19 O 2.553483 3.812285 4.140530 4.543776 4.269274 20 O 2.640070 4.188712 4.815660 4.804966 4.432669 16 17 18 19 20 16 O 0.000000 17 O 1.418729 0.000000 18 H 2.193181 2.716693 0.000000 19 O 2.864962 3.470788 1.876978 0.000000 20 O 2.709324 2.959165 0.966098 1.427814 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 6 0 -1.860127 -1.192303 -1.017790 2 1 0 -2.454302 -0.287176 -1.140703 3 1 0 -1.598828 -1.567121 -2.006876 4 1 0 -2.460984 -1.944261 -0.509821 5 6 0 -0.597061 -0.905092 -0.226912 6 1 0 0.016409 -1.807255 -0.148422 7 6 0 0.251170 0.219379 -0.872370 8 1 0 0.283177 -0.020174 -1.947409 9 6 0 1.644324 0.359215 -0.369566 10 1 0 0.408802 0.406931 1.762822 11 1 0 2.016677 1.363059 -0.225563 12 6 0 2.554925 -0.810523 -0.277550 13 1 0 2.474542 -1.460888 -1.156607 14 1 0 3.593638 -0.497215 -0.189281 15 1 0 2.322655 -1.437030 0.591361 16 8 0 -1.054678 -0.550230 1.073061 17 8 0 0.046136 -0.469612 1.964408 18 1 0 -1.253127 1.617966 0.809266 19 8 0 -0.449855 1.457178 -0.879505 20 8 0 -0.455109 2.013801 0.435332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6972789 1.4028987 1.2902876 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 521.6248185286 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 = 521.6120130899 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.05D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998503 0.054265 0.006870 -0.000484 Ang= 6.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836234929 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370024 0.000257762 0.000143824 2 1 0.000208656 -0.000121888 0.000128570 3 1 0.000052055 0.000084493 0.000194507 4 1 0.000268492 0.000167546 -0.000038914 5 6 0.000155379 -0.000289017 -0.000418760 6 1 -0.000213463 0.000165436 0.000076954 7 6 -0.000117331 -0.000205099 -0.000046112 8 1 -0.000141549 0.000273321 0.000393359 9 6 0.000173680 -0.000338384 -0.000018293 10 1 -0.000181940 0.000365758 0.000048204 11 1 -0.000122652 -0.000205565 -0.000043801 12 6 -0.000253528 0.000003791 -0.000150405 13 1 -0.000053057 0.000277788 0.000128234 14 1 -0.000290807 0.000010900 0.000019527 15 1 -0.000030269 0.000215064 -0.000182814 16 8 -0.000218385 -0.000224888 0.000045777 17 8 0.000233630 -0.001038512 0.000612706 18 1 0.000085778 -0.000068274 -0.000608734 19 8 -0.000338559 -0.000106741 -0.000183811 20 8 0.000413846 0.000776513 -0.000100017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001038512 RMS 0.000282121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001738904 RMS 0.000536960 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 DE= 2.51D-05 DEPred=-7.13D-05 R=-3.53D-01 Trust test=-3.53D-01 RLast= 8.40D-02 DXMaxT set to 1.06D-01 ITU= -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00357 0.00407 0.00701 0.00750 0.00850 Eigenvalues --- 0.00868 0.01317 0.01667 0.03877 0.04280 Eigenvalues --- 0.04971 0.05398 0.05615 0.05738 0.05910 Eigenvalues --- 0.07147 0.07174 0.07747 0.08532 0.15468 Eigenvalues --- 0.15808 0.15976 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16174 0.16604 0.17809 0.20162 Eigenvalues --- 0.21317 0.22032 0.24410 0.26659 0.27909 Eigenvalues --- 0.30657 0.32260 0.32758 0.32958 0.33352 Eigenvalues --- 0.33442 0.33849 0.34049 0.34210 0.34255 Eigenvalues --- 0.34327 0.35082 0.35339 0.37823 0.38418 Eigenvalues --- 0.42214 0.44351 0.49585 0.51955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.13062008D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.35934 0.46327 0.17738 Iteration 1 RMS(Cart)= 0.01497509 RMS(Int)= 0.00017277 Iteration 2 RMS(Cart)= 0.00018068 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05920 -0.00024 -0.00106 0.00062 -0.00044 2.05876 R2 2.05890 -0.00019 -0.00109 0.00075 -0.00034 2.05855 R3 2.05668 -0.00028 -0.00119 0.00071 -0.00048 2.05620 R4 2.86797 -0.00106 -0.00218 0.00017 -0.00201 2.86596 R5 2.06699 -0.00023 -0.00134 0.00099 -0.00034 2.06664 R6 2.92788 0.00042 -0.00164 0.00084 -0.00080 2.92708 R7 2.68931 0.00031 -0.00119 0.00123 0.00004 2.68934 R8 2.08223 -0.00047 -0.00109 0.00042 -0.00067 2.08156 R9 2.81134 -0.00062 -0.00250 0.00112 -0.00138 2.80996 R10 2.68822 0.00059 -0.00015 0.00010 -0.00005 2.68817 R11 2.04150 -0.00024 -0.00120 0.00078 -0.00042 2.04108 R12 2.80670 -0.00081 -0.00235 0.00098 -0.00137 2.80534 R13 1.83264 0.00023 -0.00153 0.00147 -0.00006 1.83258 R14 2.07197 -0.00029 -0.00137 0.00086 -0.00051 2.07145 R15 2.05701 -0.00027 -0.00119 0.00075 -0.00044 2.05656 R16 2.07136 -0.00024 -0.00122 0.00076 -0.00046 2.07090 R17 2.68101 0.00036 0.00056 -0.00033 0.00023 2.68124 R18 1.82566 -0.00030 -0.00217 0.00165 -0.00053 1.82513 R19 2.69818 -0.00025 0.00055 -0.00094 -0.00038 2.69779 A1 1.89034 0.00013 0.00062 -0.00011 0.00051 1.89085 A2 1.90235 0.00015 0.00041 0.00011 0.00052 1.90287 A3 1.93412 -0.00011 -0.00097 0.00071 -0.00025 1.93387 A4 1.89486 0.00013 0.00026 0.00015 0.00041 1.89527 A5 1.91621 -0.00009 0.00011 -0.00050 -0.00039 1.91582 A6 1.92516 -0.00018 -0.00040 -0.00036 -0.00076 1.92441 A7 1.92632 0.00041 -0.00044 -0.00002 -0.00046 1.92585 A8 1.95614 -0.00122 -0.00219 0.00011 -0.00208 1.95407 A9 1.82926 -0.00033 -0.00007 -0.00076 -0.00082 1.82844 A10 1.89805 0.00010 -0.00009 0.00022 0.00014 1.89819 A11 1.89702 -0.00069 -0.00163 0.00060 -0.00104 1.89598 A12 1.95586 0.00174 0.00439 -0.00016 0.00423 1.96009 A13 1.83855 -0.00047 -0.00237 0.00067 -0.00171 1.83685 A14 2.02650 -0.00059 0.00138 -0.00163 -0.00025 2.02625 A15 1.94315 0.00169 0.00294 0.00037 0.00332 1.94646 A16 1.89967 0.00042 -0.00050 0.00036 -0.00014 1.89953 A17 1.77072 -0.00064 -0.00367 0.00116 -0.00251 1.76820 A18 1.96209 -0.00047 0.00106 -0.00043 0.00064 1.96273 A19 2.04335 0.00010 0.00032 -0.00014 0.00019 2.04353 A20 2.11887 -0.00032 0.00016 -0.00091 -0.00074 2.11813 A21 2.10860 0.00022 0.00035 0.00028 0.00064 2.10924 A22 1.95254 -0.00010 -0.00029 -0.00002 -0.00032 1.95222 A23 1.94269 -0.00006 -0.00029 -0.00002 -0.00032 1.94238 A24 1.94910 -0.00017 -0.00103 0.00047 -0.00056 1.94854 A25 1.88147 0.00012 0.00053 -0.00005 0.00048 1.88195 A26 1.85562 0.00015 0.00085 -0.00039 0.00046 1.85607 A27 1.87805 0.00009 0.00036 -0.00001 0.00035 1.87839 A28 1.91620 0.00055 0.00053 -0.00058 -0.00004 1.91615 A29 1.78332 -0.00019 -0.00053 -0.00113 -0.00166 1.78166 A30 1.91390 0.00168 0.00181 -0.00190 -0.00009 1.91380 A31 1.77189 -0.00093 -0.00209 -0.00145 -0.00355 1.76834 D1 -3.09502 -0.00013 0.00217 -0.00255 -0.00038 -3.09540 D2 -0.97664 -0.00056 0.00026 -0.00220 -0.00194 -0.97858 D3 1.14864 0.00066 0.00433 -0.00282 0.00151 1.15015 D4 -1.00757 -0.00011 0.00241 -0.00256 -0.00015 -1.00772 D5 1.11081 -0.00053 0.00050 -0.00221 -0.00171 1.10910 D6 -3.04709 0.00069 0.00457 -0.00283 0.00174 -3.04536 D7 1.07987 -0.00013 0.00255 -0.00292 -0.00036 1.07951 D8 -3.08493 -0.00055 0.00065 -0.00257 -0.00192 -3.08685 D9 -0.95965 0.00067 0.00471 -0.00319 0.00152 -0.95813 D10 -0.79652 -0.00012 -0.00476 -0.00445 -0.00921 -0.80573 D11 -2.89952 0.00005 -0.00323 -0.00441 -0.00763 -2.90715 D12 1.10871 -0.00037 -0.00896 -0.00262 -0.01157 1.09713 D13 1.33804 -0.00033 -0.00681 -0.00425 -0.01106 1.32698 D14 -0.76496 -0.00017 -0.00528 -0.00420 -0.00948 -0.77445 D15 -3.03992 -0.00059 -0.01101 -0.00242 -0.01342 -3.05335 D16 -2.84758 -0.00004 -0.00614 -0.00346 -0.00960 -2.85717 D17 1.33261 0.00012 -0.00461 -0.00341 -0.00802 1.32459 D18 -0.94235 -0.00030 -0.01034 -0.00162 -0.01196 -0.95431 D19 2.97684 -0.00036 -0.00898 -0.00523 -0.01421 2.96263 D20 0.91729 -0.00032 -0.00766 -0.00509 -0.01275 0.90454 D21 -1.18088 -0.00107 -0.00922 -0.00566 -0.01489 -1.19577 D22 -2.43331 -0.00073 -0.00630 0.00362 -0.00268 -2.43599 D23 0.87537 -0.00076 -0.01210 0.00878 -0.00333 0.87205 D24 1.78005 -0.00005 -0.00377 0.00356 -0.00021 1.77984 D25 -1.19446 -0.00008 -0.00957 0.00871 -0.00085 -1.19531 D26 -0.16738 0.00072 0.00038 0.00218 0.00257 -0.16482 D27 3.14130 0.00069 -0.00542 0.00734 0.00192 -3.13997 D28 1.31128 0.00062 0.01260 -0.00127 0.01133 1.32261 D29 -3.02324 0.00040 0.00915 0.00021 0.00936 -3.01388 D30 -0.99675 0.00033 0.00697 0.00109 0.00806 -0.98869 D31 0.73143 0.00001 0.00157 -0.00029 0.00128 0.73272 D32 2.83760 0.00006 0.00184 -0.00039 0.00145 2.83906 D33 -1.34615 0.00001 0.00139 -0.00009 0.00130 -1.34485 D34 -2.23687 0.00000 -0.00444 0.00511 0.00066 -2.23621 D35 -0.13070 0.00004 -0.00418 0.00501 0.00083 -0.12987 D36 1.96873 -0.00001 -0.00463 0.00530 0.00068 1.96941 D37 1.40018 0.00059 0.02435 0.01559 0.03995 1.44013 D38 -1.55065 -0.00035 -0.01607 0.00050 -0.01557 -1.56622 Item Value Threshold Converged? Maximum Force 0.001739 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.076570 0.001800 NO RMS Displacement 0.015063 0.001200 NO Predicted change in Energy=-6.617817D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.830066 -1.331842 -0.897799 2 1 0 -2.410662 -0.454177 -1.179782 3 1 0 -1.537227 -1.855643 -1.806941 4 1 0 -2.454859 -1.994012 -0.301885 5 6 0 -0.593905 -0.931414 -0.115722 6 1 0 0.007244 -1.813283 0.122883 7 6 0 0.286218 0.074427 -0.898599 8 1 0 0.359631 -0.337044 -1.917734 9 6 0 1.658431 0.293049 -0.369157 10 1 0 0.335999 0.664654 1.721268 11 1 0 2.032395 1.306318 -0.375574 12 6 0 2.554214 -0.846998 -0.050309 13 1 0 2.504317 -1.631273 -0.814511 14 1 0 3.590678 -0.524868 0.029340 15 1 0 2.280821 -1.322836 0.898252 16 8 0 -1.094784 -0.380816 1.097244 17 8 0 -0.028359 -0.185549 2.012526 18 1 0 -1.269700 1.749831 0.459181 19 8 0 -0.404070 1.294693 -1.139455 20 8 0 -0.448625 2.066138 0.060945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089450 0.000000 3 H 1.089340 1.766444 0.000000 4 H 1.088094 1.773062 1.768159 0.000000 5 C 1.516602 2.158838 2.145758 2.151027 0.000000 6 H 2.156220 3.064371 2.472126 2.505003 1.093621 7 C 2.540916 2.762544 2.806281 3.485400 1.548945 8 H 2.612406 2.869288 2.432383 3.643880 2.123618 9 C 3.884501 4.215801 4.110515 4.706839 2.576152 10 H 3.941744 4.148737 4.723255 4.353221 2.605127 11 H 4.706508 4.846323 4.978857 5.570732 3.460119 12 C 4.491685 5.106859 4.565415 5.144876 3.149931 13 H 4.345512 5.067149 4.167654 4.998779 3.252244 14 H 5.558351 6.122340 5.606987 6.230298 4.206787 15 H 4.486120 5.204114 4.709506 4.931275 3.073338 16 O 2.329225 2.630925 3.287121 2.531752 1.423139 17 O 3.609727 3.992288 4.433309 3.809848 2.324994 18 H 3.413519 2.974163 4.266887 4.000023 2.824232 19 O 2.998424 2.662063 3.413825 3.965203 2.457563 20 O 3.791285 3.426512 4.478217 4.543285 3.006266 6 7 8 9 10 6 H 0.000000 7 C 2.164418 0.000000 8 H 2.543143 1.101514 0.000000 9 C 2.721243 1.486968 2.117071 0.000000 10 H 2.966999 2.685992 3.774427 2.501359 0.000000 11 H 3.752547 2.200056 2.806606 1.080095 2.772407 12 C 2.729609 2.590835 2.926350 1.484520 3.216218 13 H 2.673427 2.799366 2.737117 2.148692 4.050069 14 H 3.809169 3.484204 3.777041 2.135735 3.856231 15 H 2.451712 3.026460 3.548596 2.145875 2.899966 16 O 2.053243 2.469373 3.347735 3.191335 1.878710 17 O 2.494301 2.939592 3.952270 2.957488 0.969759 18 H 3.799929 2.659215 3.558018 3.373768 2.312735 19 O 3.379673 1.422518 1.962530 2.418793 3.021322 20 O 3.906605 2.329728 3.216168 2.787206 2.310079 11 12 13 14 15 11 H 0.000000 12 C 2.239389 0.000000 13 H 3.007461 1.096167 0.000000 14 H 2.438328 1.088287 1.765332 0.000000 15 H 2.932030 1.095871 1.754606 1.762806 0.000000 16 O 3.846409 3.853491 4.262860 4.807777 3.510229 17 O 3.489326 3.370829 4.061613 4.140723 2.804878 18 H 3.434727 4.650314 5.224687 5.383520 4.715958 19 O 2.553432 3.811106 4.138307 4.542565 4.267593 20 O 2.631223 4.185186 4.812187 4.798987 4.431264 16 17 18 19 20 16 O 0.000000 17 O 1.418849 0.000000 18 H 2.231004 2.774799 0.000000 19 O 2.878756 3.502465 1.874060 0.000000 20 O 2.734780 3.009218 0.965819 1.427611 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 6 0 -1.869517 -1.108794 -1.083988 2 1 0 -2.462414 -0.196034 -1.131342 3 1 0 -1.618356 -1.407479 -2.101027 4 1 0 -2.466472 -1.896314 -0.628571 5 6 0 -0.599044 -0.885054 -0.286543 6 1 0 0.012410 -1.791761 -0.283244 7 6 0 0.244438 0.282472 -0.856328 8 1 0 0.271383 0.116000 -1.944857 9 6 0 1.639327 0.388501 -0.352229 10 1 0 0.413457 0.257827 1.824228 11 1 0 2.012540 1.380207 -0.142860 12 6 0 2.548782 -0.784788 -0.343121 13 1 0 2.464183 -1.373794 -1.263717 14 1 0 3.587776 -0.478574 -0.237795 15 1 0 2.318911 -1.467964 0.482327 16 8 0 -1.044191 -0.632016 1.041290 17 8 0 0.062804 -0.640252 1.928774 18 1 0 -1.248135 1.586157 0.916820 19 8 0 -0.456189 1.518151 -0.780323 20 8 0 -0.446074 1.993830 0.565671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6868630 1.4072494 1.2841596 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 521.0800670903 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 = 521.0672326667 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999347 -0.035990 -0.003072 0.000461 Ang= -4.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836308306 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061076 0.000005555 0.000035998 2 1 0.000071962 -0.000073868 0.000035836 3 1 -0.000015981 0.000060676 0.000053613 4 1 0.000089240 0.000059657 -0.000037780 5 6 0.000137801 -0.000000920 -0.000220564 6 1 -0.000056949 0.000157919 0.000026308 7 6 0.000006488 -0.000142756 -0.000016325 8 1 -0.000032142 0.000009299 0.000146075 9 6 0.000100730 -0.000037656 0.000017974 10 1 -0.000080411 -0.000281034 0.000042137 11 1 -0.000052565 -0.000121173 -0.000001252 12 6 -0.000102184 -0.000014642 -0.000058255 13 1 -0.000003709 0.000100531 0.000024058 14 1 -0.000108053 -0.000008391 0.000014279 15 1 -0.000011122 0.000070452 -0.000089059 16 8 -0.000205149 -0.000027104 -0.000045848 17 8 0.000201594 0.000233792 0.000026954 18 1 0.000215934 0.000112070 -0.000108166 19 8 0.000031985 -0.000183117 -0.000119539 20 8 -0.000248545 0.000080710 0.000273555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281034 RMS 0.000111540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287055 RMS 0.000094770 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 DE= -7.34D-05 DEPred=-6.62D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.17D-02 DXNew= 1.7838D-01 1.8502D-01 Trust test= 1.11D+00 RLast= 6.17D-02 DXMaxT set to 1.78D-01 ITU= 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00388 0.00407 0.00726 0.00734 0.00847 Eigenvalues --- 0.00869 0.01340 0.01656 0.03889 0.04262 Eigenvalues --- 0.04997 0.05403 0.05620 0.05745 0.05910 Eigenvalues --- 0.07151 0.07181 0.07738 0.08538 0.15778 Eigenvalues --- 0.15875 0.15997 0.16000 0.16000 0.16003 Eigenvalues --- 0.16036 0.16442 0.16721 0.17698 0.20268 Eigenvalues --- 0.21405 0.21749 0.24880 0.26977 0.29918 Eigenvalues --- 0.31108 0.32740 0.32976 0.33255 0.33447 Eigenvalues --- 0.33544 0.33982 0.34147 0.34247 0.34277 Eigenvalues --- 0.34350 0.35058 0.35359 0.37841 0.38386 Eigenvalues --- 0.42459 0.45421 0.51614 0.52192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.61445419D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.71720 0.06472 0.12155 0.09652 Iteration 1 RMS(Cart)= 0.00476664 RMS(Int)= 0.00001183 Iteration 2 RMS(Cart)= 0.00001476 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05876 -0.00011 -0.00032 0.00004 -0.00028 2.05849 R2 2.05855 -0.00008 -0.00035 0.00015 -0.00020 2.05835 R3 2.05620 -0.00011 -0.00036 0.00008 -0.00028 2.05592 R4 2.86596 -0.00023 -0.00044 -0.00029 -0.00073 2.86523 R5 2.06664 -0.00015 -0.00044 0.00007 -0.00037 2.06627 R6 2.92708 -0.00025 -0.00069 -0.00012 -0.00080 2.92628 R7 2.68934 0.00002 -0.00054 0.00056 0.00002 2.68936 R8 2.08156 -0.00014 -0.00027 -0.00010 -0.00037 2.08119 R9 2.80996 -0.00020 -0.00075 0.00018 -0.00057 2.80939 R10 2.68817 0.00000 -0.00012 0.00009 -0.00003 2.68814 R11 2.04108 -0.00013 -0.00038 0.00006 -0.00032 2.04076 R12 2.80534 -0.00027 -0.00064 -0.00008 -0.00073 2.80461 R13 1.83258 -0.00029 -0.00060 0.00016 -0.00045 1.83213 R14 2.07145 -0.00009 -0.00042 0.00018 -0.00025 2.07121 R15 2.05656 -0.00010 -0.00037 0.00010 -0.00027 2.05630 R16 2.07090 -0.00010 -0.00037 0.00010 -0.00027 2.07062 R17 2.68124 0.00013 0.00016 0.00009 0.00026 2.68149 R18 1.82513 -0.00027 -0.00074 0.00029 -0.00045 1.82469 R19 2.69779 0.00024 0.00033 0.00015 0.00048 2.69827 A1 1.89085 0.00001 0.00014 -0.00011 0.00003 1.89088 A2 1.90287 0.00003 0.00006 0.00012 0.00018 1.90305 A3 1.93387 -0.00002 -0.00031 0.00017 -0.00014 1.93373 A4 1.89527 0.00002 0.00003 0.00015 0.00018 1.89545 A5 1.91582 0.00001 0.00010 -0.00010 0.00001 1.91582 A6 1.92441 -0.00004 -0.00001 -0.00024 -0.00024 1.92416 A7 1.92585 0.00004 0.00008 0.00002 0.00010 1.92596 A8 1.95407 -0.00006 -0.00029 0.00000 -0.00029 1.95378 A9 1.82844 -0.00001 0.00015 -0.00020 -0.00005 1.82839 A10 1.89819 -0.00001 -0.00004 -0.00005 -0.00010 1.89809 A11 1.89598 -0.00004 -0.00024 -0.00009 -0.00034 1.89564 A12 1.96009 0.00008 0.00035 0.00031 0.00067 1.96075 A13 1.83685 -0.00003 -0.00022 -0.00036 -0.00058 1.83627 A14 2.02625 -0.00009 0.00040 -0.00071 -0.00031 2.02594 A15 1.94646 0.00007 0.00006 0.00054 0.00060 1.94706 A16 1.89953 0.00003 0.00005 -0.00017 -0.00012 1.89941 A17 1.76820 -0.00002 -0.00064 0.00054 -0.00010 1.76810 A18 1.96273 0.00004 0.00017 0.00026 0.00043 1.96315 A19 2.04353 0.00010 0.00010 0.00023 0.00034 2.04387 A20 2.11813 -0.00020 0.00020 -0.00094 -0.00073 2.11740 A21 2.10924 0.00010 0.00003 0.00036 0.00040 2.10963 A22 1.95222 -0.00004 -0.00004 -0.00017 -0.00022 1.95201 A23 1.94238 -0.00001 -0.00007 0.00000 -0.00006 1.94231 A24 1.94854 -0.00005 -0.00028 -0.00001 -0.00030 1.94825 A25 1.88195 0.00003 0.00011 0.00009 0.00020 1.88215 A26 1.85607 0.00005 0.00023 0.00006 0.00029 1.85637 A27 1.87839 0.00003 0.00007 0.00005 0.00013 1.87852 A28 1.91615 -0.00015 -0.00018 -0.00031 -0.00049 1.91566 A29 1.78166 -0.00002 -0.00013 -0.00014 -0.00027 1.78139 A30 1.91380 0.00022 0.00031 0.00023 0.00053 1.91434 A31 1.76834 0.00003 -0.00027 0.00015 -0.00012 1.76823 D1 -3.09540 -0.00001 0.00093 -0.00225 -0.00132 -3.09672 D2 -0.97858 -0.00003 0.00074 -0.00231 -0.00157 -0.98015 D3 1.15015 0.00002 0.00110 -0.00205 -0.00095 1.14920 D4 -1.00772 -0.00001 0.00098 -0.00235 -0.00136 -1.00909 D5 1.10910 -0.00004 0.00078 -0.00240 -0.00161 1.10749 D6 -3.04536 0.00002 0.00115 -0.00214 -0.00099 -3.04635 D7 1.07951 -0.00001 0.00107 -0.00236 -0.00129 1.07822 D8 -3.08685 -0.00003 0.00088 -0.00242 -0.00154 -3.08839 D9 -0.95813 0.00003 0.00124 -0.00216 -0.00092 -0.95905 D10 -0.80573 0.00000 0.00206 0.00312 0.00518 -0.80055 D11 -2.90715 0.00004 0.00192 0.00402 0.00594 -2.90121 D12 1.09713 -0.00001 0.00124 0.00378 0.00502 1.10215 D13 1.32698 0.00000 0.00194 0.00311 0.00505 1.33203 D14 -0.77445 0.00004 0.00180 0.00401 0.00581 -0.76863 D15 -3.05335 0.00000 0.00112 0.00378 0.00489 -3.04845 D16 -2.85717 0.00000 0.00183 0.00315 0.00499 -2.85219 D17 1.32459 0.00004 0.00169 0.00406 0.00574 1.33033 D18 -0.95431 -0.00001 0.00100 0.00382 0.00483 -0.94949 D19 2.96263 -0.00003 0.00082 -0.00397 -0.00315 2.95947 D20 0.90454 -0.00005 0.00076 -0.00385 -0.00309 0.90145 D21 -1.19577 -0.00006 0.00076 -0.00392 -0.00316 -1.19893 D22 -2.43599 -0.00003 -0.00139 0.00214 0.00074 -2.43525 D23 0.87205 -0.00003 -0.00372 0.00439 0.00067 0.87272 D24 1.77984 0.00005 -0.00141 0.00319 0.00178 1.78162 D25 -1.19531 0.00004 -0.00373 0.00544 0.00171 -1.19361 D26 -0.16482 0.00003 -0.00076 0.00250 0.00174 -0.16308 D27 -3.13997 0.00003 -0.00308 0.00475 0.00167 -3.13830 D28 1.32261 0.00001 0.00057 0.00150 0.00206 1.32467 D29 -3.01388 0.00000 0.00002 0.00156 0.00157 -3.01231 D30 -0.98869 0.00004 -0.00021 0.00177 0.00156 -0.98713 D31 0.73272 0.00002 0.00045 0.00136 0.00181 0.73453 D32 2.83906 0.00002 0.00051 0.00136 0.00188 2.84093 D33 -1.34485 0.00002 0.00037 0.00142 0.00179 -1.34306 D34 -2.23621 0.00002 -0.00197 0.00372 0.00175 -2.23446 D35 -0.12987 0.00002 -0.00190 0.00372 0.00181 -0.12805 D36 1.96941 0.00002 -0.00205 0.00377 0.00173 1.97114 D37 1.44013 -0.00010 -0.00221 -0.00681 -0.00902 1.43111 D38 -1.56622 -0.00004 -0.00174 -0.00550 -0.00724 -1.57346 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.018251 0.001800 NO RMS Displacement 0.004768 0.001200 NO Predicted change in Energy=-2.880748D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.826715 -1.334973 -0.897981 2 1 0 -2.409195 -0.459418 -1.182066 3 1 0 -1.530305 -1.858745 -1.805852 4 1 0 -2.450542 -1.998296 -0.302607 5 6 0 -0.593826 -0.930029 -0.113816 6 1 0 0.008776 -1.809727 0.128216 7 6 0 0.285548 0.075679 -0.896866 8 1 0 0.357498 -0.335765 -1.915905 9 6 0 1.658307 0.292624 -0.369001 10 1 0 0.335008 0.662673 1.719594 11 1 0 2.033070 1.305425 -0.374069 12 6 0 2.552854 -0.848844 -0.053575 13 1 0 2.502165 -1.630583 -0.820133 14 1 0 3.589430 -0.527818 0.027121 15 1 0 2.278805 -1.326967 0.893479 16 8 0 -1.099160 -0.378510 1.096895 17 8 0 -0.035569 -0.182914 2.015610 18 1 0 -1.269080 1.759489 0.459587 19 8 0 -0.404059 1.296437 -1.137079 20 8 0 -0.445315 2.069619 0.062624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089304 0.000000 3 H 1.089232 1.766260 0.000000 4 H 1.087947 1.772937 1.768066 0.000000 5 C 1.516216 2.158286 2.145342 2.150403 0.000000 6 H 2.155806 3.063782 2.472204 2.503880 1.093424 7 C 2.539999 2.762120 2.804563 3.484352 1.548521 8 H 2.608711 2.865030 2.428040 3.640307 2.122662 9 C 3.882560 4.215592 4.106114 4.704824 2.575287 10 H 3.938951 4.148418 4.718656 4.350787 2.600158 11 H 4.705754 4.847808 4.975903 5.569781 3.459128 12 C 4.486643 5.103634 4.556595 5.139770 3.148303 13 H 4.339660 5.062023 4.157464 4.993231 3.251895 14 H 5.553552 6.119667 5.598468 6.225134 4.204910 15 H 4.479363 5.199796 4.698776 4.924229 3.069888 16 O 2.328882 2.629906 3.286780 2.531512 1.423150 17 O 3.608941 3.991953 4.432405 3.808128 2.324712 18 H 3.424856 2.986375 4.276923 4.012199 2.831654 19 O 3.000906 2.665638 3.416265 3.967330 2.457689 20 O 3.797667 3.435419 4.483352 4.549974 3.008500 6 7 8 9 10 6 H 0.000000 7 C 2.163828 0.000000 8 H 2.544131 1.101319 0.000000 9 C 2.718097 1.486666 2.116575 0.000000 10 H 2.958322 2.681953 3.770177 2.500057 0.000000 11 H 3.748896 2.199869 2.806832 1.079925 2.771275 12 C 2.725559 2.589703 2.924229 1.484135 3.216776 13 H 2.673658 2.798323 2.734387 2.148102 4.050408 14 H 3.804549 3.483332 3.775927 2.135245 3.856552 15 H 2.443709 3.024207 3.544933 2.145215 2.901634 16 O 2.052862 2.469573 3.346737 3.194198 1.878471 17 O 2.492136 2.941514 3.954071 2.963398 0.969521 18 H 3.805525 2.663090 3.560731 3.377550 2.315971 19 O 3.379299 1.422501 1.962300 2.418871 3.018022 20 O 3.906382 2.330360 3.216357 2.787335 2.309535 11 12 13 14 15 11 H 0.000000 12 C 2.239145 0.000000 13 H 3.006521 1.096037 0.000000 14 H 2.438030 1.088145 1.765242 0.000000 15 H 2.931988 1.095726 1.754577 1.762655 0.000000 16 O 3.848407 3.857720 4.267578 4.811401 3.514484 17 O 3.493564 3.380078 4.071521 4.148936 2.815025 18 H 3.435891 4.655525 5.229967 5.387385 4.722495 19 O 2.553793 3.810453 4.136912 4.542161 4.266518 20 O 2.630035 4.185684 4.812317 4.798656 4.432601 16 17 18 19 20 16 O 0.000000 17 O 1.418985 0.000000 18 H 2.237426 2.777713 0.000000 19 O 2.877370 3.501959 1.874038 0.000000 20 O 2.736890 3.009311 0.965582 1.427865 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 6 0 -1.862517 -1.120705 -1.082447 2 1 0 -2.455897 -0.209274 -1.143908 3 1 0 -1.603912 -1.430183 -2.094264 4 1 0 -2.461533 -1.903780 -0.622446 5 6 0 -0.598252 -0.886756 -0.278823 6 1 0 0.013501 -1.792837 -0.260075 7 6 0 0.248486 0.273720 -0.856965 8 1 0 0.278282 0.096247 -1.943481 9 6 0 1.641887 0.381633 -0.350049 10 1 0 0.405819 0.273442 1.820370 11 1 0 2.016471 1.374143 -0.147935 12 6 0 2.548268 -0.793392 -0.328916 13 1 0 2.465796 -1.388542 -1.245590 14 1 0 3.587398 -0.488854 -0.221554 15 1 0 2.313275 -1.469807 0.500455 16 8 0 -1.053126 -0.618392 1.042702 17 8 0 0.047451 -0.619652 1.938385 18 1 0 -1.248404 1.605742 0.897198 19 8 0 -0.450005 1.511403 -0.795634 20 8 0 -0.441573 2.002479 0.545101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6842020 1.4068378 1.2843623 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 521.0190250641 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 = 521.0061936839 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005053 0.002262 0.000924 Ang= 0.64 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -497.836307084 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010088 -0.000045558 -0.000009504 2 1 -0.000000088 0.000003970 0.000009356 3 1 -0.000018002 0.000007906 -0.000008666 4 1 -0.000001224 0.000007812 -0.000016891 5 6 -0.000111669 -0.000057193 -0.000028596 6 1 -0.000029406 0.000046971 0.000026221 7 6 0.000003699 0.000043056 0.000015745 8 1 0.000011306 0.000011342 0.000016077 9 6 0.000002174 0.000115951 0.000078799 10 1 0.000000866 0.000006760 0.000067258 11 1 0.000009184 -0.000023180 -0.000007728 12 6 -0.000027962 -0.000010980 -0.000021023 13 1 0.000006503 0.000012462 -0.000011913 14 1 -0.000018016 -0.000012117 0.000032169 15 1 0.000004758 -0.000010550 0.000003092 16 8 0.000004829 0.000059215 -0.000113916 17 8 0.000166628 0.000026643 -0.000024519 18 1 0.000068383 -0.000087330 -0.000010706 19 8 -0.000018249 -0.000100219 -0.000079628 20 8 -0.000043625 0.000005038 0.000084372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166628 RMS 0.000047982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306612 RMS 0.000075018 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 DE= 1.22D-06 DEPred=-2.88D-06 R=-4.24D-01 Trust test=-4.24D-01 RLast= 2.19D-02 DXMaxT set to 8.92D-02 ITU= -1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00366 0.00559 0.00687 0.00774 0.00861 Eigenvalues --- 0.01059 0.01451 0.01588 0.04068 0.04569 Eigenvalues --- 0.05001 0.05427 0.05624 0.05749 0.05912 Eigenvalues --- 0.07153 0.07182 0.07819 0.08496 0.15754 Eigenvalues --- 0.15835 0.15881 0.15998 0.16000 0.16001 Eigenvalues --- 0.16038 0.16567 0.16614 0.18135 0.19898 Eigenvalues --- 0.20532 0.21665 0.24363 0.27297 0.28927 Eigenvalues --- 0.31510 0.32596 0.32973 0.33149 0.33443 Eigenvalues --- 0.33599 0.34082 0.34169 0.34234 0.34325 Eigenvalues --- 0.34653 0.35111 0.35517 0.37999 0.39267 Eigenvalues --- 0.42904 0.49890 0.51305 0.52072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.07628819D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.44153 0.49253 -0.00010 0.01250 0.05353 Iteration 1 RMS(Cart)= 0.00300127 RMS(Int)= 0.00000908 Iteration 2 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05849 0.00000 -0.00001 -0.00004 -0.00004 2.05844 R2 2.05835 0.00000 -0.00005 0.00005 0.00000 2.05835 R3 2.05592 -0.00001 -0.00003 -0.00002 -0.00005 2.05587 R4 2.86523 0.00004 0.00005 -0.00020 -0.00015 2.86508 R5 2.06627 -0.00005 0.00001 -0.00014 -0.00013 2.06614 R6 2.92628 -0.00009 -0.00002 -0.00029 -0.00030 2.92598 R7 2.68936 -0.00008 -0.00026 0.00041 0.00014 2.68951 R8 2.08119 -0.00002 0.00005 -0.00018 -0.00013 2.08106 R9 2.80939 0.00002 -0.00013 0.00012 -0.00001 2.80938 R10 2.68814 -0.00016 -0.00008 -0.00004 -0.00012 2.68802 R11 2.04076 -0.00002 -0.00001 -0.00007 -0.00008 2.04069 R12 2.80461 0.00000 0.00003 -0.00019 -0.00016 2.80445 R13 1.83213 -0.00001 0.00000 -0.00004 -0.00005 1.83208 R14 2.07121 0.00000 -0.00007 0.00007 0.00000 2.07121 R15 2.05630 -0.00002 -0.00003 -0.00002 -0.00005 2.05625 R16 2.07062 0.00001 -0.00003 0.00001 -0.00002 2.07060 R17 2.68149 0.00016 -0.00007 0.00041 0.00034 2.68183 R18 1.82469 -0.00004 -0.00009 0.00006 -0.00003 1.82466 R19 2.69827 0.00001 -0.00015 0.00035 0.00020 2.69848 A1 1.89088 -0.00001 0.00009 -0.00014 -0.00005 1.89083 A2 1.90305 -0.00001 -0.00003 0.00005 0.00002 1.90307 A3 1.93373 -0.00002 -0.00006 0.00000 -0.00006 1.93367 A4 1.89545 -0.00001 -0.00005 0.00012 0.00007 1.89552 A5 1.91582 0.00003 -0.00001 0.00010 0.00009 1.91591 A6 1.92416 0.00002 0.00006 -0.00013 -0.00007 1.92410 A7 1.92596 -0.00004 0.00002 0.00021 0.00024 1.92619 A8 1.95378 0.00010 -0.00006 0.00025 0.00019 1.95397 A9 1.82839 0.00013 0.00001 0.00026 0.00028 1.82867 A10 1.89809 0.00002 0.00006 -0.00001 0.00005 1.89814 A11 1.89564 0.00001 0.00011 -0.00046 -0.00035 1.89529 A12 1.96075 -0.00023 -0.00015 -0.00026 -0.00041 1.96034 A13 1.83627 0.00008 0.00030 -0.00013 0.00017 1.83644 A14 2.02594 -0.00007 0.00019 -0.00069 -0.00050 2.02545 A15 1.94706 -0.00015 -0.00025 -0.00010 -0.00035 1.94671 A16 1.89941 0.00002 0.00020 0.00003 0.00023 1.89964 A17 1.76810 0.00001 -0.00026 0.00062 0.00036 1.76846 A18 1.96315 0.00013 -0.00018 0.00041 0.00023 1.96339 A19 2.04387 0.00007 -0.00013 0.00042 0.00030 2.04417 A20 2.11740 -0.00010 0.00041 -0.00100 -0.00058 2.11681 A21 2.10963 0.00003 -0.00014 0.00038 0.00025 2.10988 A22 1.95201 -0.00001 0.00008 -0.00019 -0.00011 1.95190 A23 1.94231 0.00002 -0.00003 0.00007 0.00005 1.94236 A24 1.94825 0.00001 0.00001 -0.00007 -0.00006 1.94819 A25 1.88215 0.00000 -0.00003 0.00011 0.00009 1.88223 A26 1.85637 0.00000 -0.00003 0.00013 0.00009 1.85646 A27 1.87852 -0.00002 -0.00001 -0.00005 -0.00005 1.87847 A28 1.91566 -0.00015 -0.00003 -0.00016 -0.00020 1.91546 A29 1.78139 0.00009 -0.00020 0.00056 0.00036 1.78174 A30 1.91434 -0.00031 -0.00043 0.00020 -0.00024 1.91410 A31 1.76823 -0.00010 -0.00046 0.00033 -0.00013 1.76810 D1 -3.09672 -0.00001 0.00107 -0.00243 -0.00136 -3.09808 D2 -0.98015 0.00007 0.00113 -0.00213 -0.00100 -0.98115 D3 1.14920 -0.00007 0.00093 -0.00214 -0.00121 1.14799 D4 -1.00909 -0.00001 0.00113 -0.00254 -0.00141 -1.01049 D5 1.10749 0.00006 0.00119 -0.00224 -0.00105 1.10644 D6 -3.04635 -0.00007 0.00099 -0.00225 -0.00126 -3.04761 D7 1.07822 0.00000 0.00111 -0.00241 -0.00131 1.07691 D8 -3.08839 0.00007 0.00116 -0.00211 -0.00095 -3.08934 D9 -0.95905 -0.00006 0.00096 -0.00212 -0.00116 -0.96021 D10 -0.80055 0.00000 -0.00172 -0.00122 -0.00294 -0.80349 D11 -2.90121 -0.00003 -0.00231 -0.00076 -0.00306 -2.90428 D12 1.10215 0.00000 -0.00198 -0.00061 -0.00259 1.09956 D13 1.33203 0.00004 -0.00169 -0.00080 -0.00249 1.32955 D14 -0.76863 0.00000 -0.00227 -0.00033 -0.00261 -0.77124 D15 -3.04845 0.00003 -0.00194 -0.00019 -0.00213 -3.05058 D16 -2.85219 -0.00008 -0.00161 -0.00155 -0.00315 -2.85534 D17 1.33033 -0.00012 -0.00219 -0.00108 -0.00327 1.32706 D18 -0.94949 -0.00009 -0.00186 -0.00094 -0.00280 -0.95228 D19 2.95947 0.00001 0.00163 -0.00321 -0.00158 2.95790 D20 0.90145 -0.00003 0.00155 -0.00337 -0.00183 0.89963 D21 -1.19893 0.00009 0.00149 -0.00288 -0.00139 -1.20032 D22 -2.43525 0.00007 -0.00089 0.00210 0.00120 -2.43404 D23 0.87272 0.00006 -0.00193 0.00337 0.00144 0.87416 D24 1.78162 0.00001 -0.00155 0.00268 0.00113 1.78275 D25 -1.19361 0.00000 -0.00258 0.00396 0.00137 -1.19223 D26 -0.16308 -0.00009 -0.00126 0.00170 0.00044 -0.16263 D27 -3.13830 -0.00010 -0.00229 0.00297 0.00068 -3.13762 D28 1.32467 -0.00009 -0.00111 -0.00013 -0.00123 1.32344 D29 -3.01231 -0.00005 -0.00099 0.00001 -0.00099 -3.01329 D30 -0.98713 0.00003 -0.00098 0.00056 -0.00042 -0.98754 D31 0.73453 0.00002 -0.00066 0.00241 0.00175 0.73628 D32 2.84093 0.00003 -0.00066 0.00248 0.00182 2.84275 D33 -1.34306 0.00002 -0.00068 0.00243 0.00174 -1.34132 D34 -2.23446 0.00001 -0.00174 0.00374 0.00200 -2.23246 D35 -0.12805 0.00002 -0.00174 0.00381 0.00207 -0.12599 D36 1.97114 0.00001 -0.00176 0.00375 0.00199 1.97313 D37 1.43111 0.00008 0.00570 -0.00211 0.00358 1.43469 D38 -1.57346 0.00016 0.00276 0.00714 0.00989 -1.56357 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.014929 0.001800 NO RMS Displacement 0.003000 0.001200 NO Predicted change in Energy=-2.074636D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.827765 -1.333298 -0.897394 2 1 0 -2.410203 -0.457239 -1.179918 3 1 0 -1.532871 -1.856382 -1.806153 4 1 0 -2.451038 -1.996810 -0.301696 5 6 0 -0.593730 -0.929559 -0.114567 6 1 0 0.008258 -1.809664 0.127206 7 6 0 0.285851 0.075266 -0.898205 8 1 0 0.359112 -0.337532 -1.916528 9 6 0 1.657788 0.293316 -0.368676 10 1 0 0.338688 0.661595 1.721209 11 1 0 2.032128 1.306232 -0.373467 12 6 0 2.552151 -0.847922 -0.052300 13 1 0 2.503813 -1.628735 -0.819952 14 1 0 3.588304 -0.526418 0.031502 15 1 0 2.275918 -1.327256 0.893494 16 8 0 -1.096927 -0.377259 1.096768 17 8 0 -0.031941 -0.184787 2.014803 18 1 0 -1.267478 1.751589 0.459272 19 8 0 -0.404310 1.295263 -1.140318 20 8 0 -0.448055 2.068958 0.059092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089281 0.000000 3 H 1.089231 1.766206 0.000000 4 H 1.087921 1.772913 1.768090 0.000000 5 C 1.516135 2.158155 2.145332 2.150265 0.000000 6 H 2.155855 3.063753 2.472881 2.503422 1.093356 7 C 2.539966 2.762540 2.804173 3.484234 1.548361 8 H 2.610099 2.868106 2.428721 3.641130 2.122608 9 C 3.882589 4.215448 4.107048 4.704425 2.574748 10 H 3.940837 4.150268 4.720723 4.352222 2.602162 11 H 4.705358 4.847113 4.976337 5.569023 3.458456 12 C 4.487030 5.103833 4.558552 5.139459 3.147555 13 H 4.342332 5.064536 4.161638 4.995459 3.252873 14 H 5.554071 6.120001 5.601090 6.224687 4.203958 15 H 4.477447 5.197663 4.698398 4.921474 3.067447 16 O 2.329123 2.629522 3.287066 2.532245 1.423227 17 O 3.609010 3.992068 4.432463 3.808101 2.324760 18 H 3.416283 2.978538 4.268493 4.003796 2.823434 19 O 2.999095 2.663915 3.413188 3.966123 2.457209 20 O 3.793918 3.430284 4.479315 4.546711 3.007072 6 7 8 9 10 6 H 0.000000 7 C 2.163674 0.000000 8 H 2.543053 1.101250 0.000000 9 C 2.718339 1.486660 2.116689 0.000000 10 H 2.959248 2.684753 3.772506 2.498654 0.000000 11 H 3.749070 2.200025 2.807486 1.079885 2.769651 12 C 2.725538 2.589198 2.923228 1.484049 3.213003 13 H 2.675375 2.798053 2.733024 2.147949 4.048564 14 H 3.804288 3.483185 3.776000 2.135181 3.850518 15 H 2.441761 3.022850 3.542587 2.145090 2.897154 16 O 2.052625 2.469163 3.346876 3.191496 1.878865 17 O 2.490956 2.941808 3.953684 2.960530 0.969497 18 H 3.797406 2.658125 3.557337 3.371830 2.315241 19 O 3.378964 1.422439 1.962482 2.419003 3.023560 20 O 3.905966 2.330202 3.216487 2.787555 2.315657 11 12 13 14 15 11 H 0.000000 12 C 2.239185 0.000000 13 H 3.005971 1.096036 0.000000 14 H 2.438091 1.088118 1.765275 0.000000 15 H 2.932556 1.095715 1.754629 1.762591 0.000000 16 O 3.845350 3.854562 4.266771 4.807123 3.509972 17 O 3.491039 3.374936 4.068275 4.142024 2.808698 18 H 3.432083 4.648518 5.223565 5.380606 4.714180 19 O 2.554292 3.810207 4.136372 4.542317 4.265867 20 O 2.630621 4.185908 4.812398 4.798847 4.432892 16 17 18 19 20 16 O 0.000000 17 O 1.419166 0.000000 18 H 2.228784 2.774127 0.000000 19 O 2.877777 3.504853 1.874027 0.000000 20 O 2.735285 3.012860 0.965568 1.427972 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 6 0 -1.864254 -1.112424 -1.086865 2 1 0 -2.459125 -0.201299 -1.137005 3 1 0 -1.608958 -1.411315 -2.102695 4 1 0 -2.460418 -1.900917 -0.632508 5 6 0 -0.597495 -0.884662 -0.285545 6 1 0 0.015130 -1.790224 -0.276795 7 6 0 0.246268 0.281729 -0.855649 8 1 0 0.275276 0.112824 -1.943483 9 6 0 1.639868 0.387937 -0.348937 10 1 0 0.413059 0.255828 1.823793 11 1 0 2.012894 1.379202 -0.138227 12 6 0 2.548041 -0.785748 -0.339622 13 1 0 2.466788 -1.371411 -1.262493 14 1 0 3.586628 -0.480766 -0.228614 15 1 0 2.313745 -1.471051 0.482606 16 8 0 -1.047699 -0.628549 1.040086 17 8 0 0.056235 -0.639116 1.931853 18 1 0 -1.247508 1.587632 0.913214 19 8 0 -0.454710 1.517342 -0.783403 20 8 0 -0.446585 1.996636 0.561704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6850589 1.4077442 1.2844812 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 521.0852784945 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 = 521.0724403566 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004389 -0.001174 -0.000920 Ang= -0.53 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -497.836310271 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030853 -0.000045861 0.000006996 2 1 -0.000009922 0.000007917 -0.000003842 3 1 -0.000011325 0.000010453 -0.000000439 4 1 -0.000016060 -0.000005600 -0.000015381 5 6 -0.000032848 -0.000071476 -0.000046164 6 1 -0.000030491 0.000005401 0.000010240 7 6 0.000012155 0.000071039 0.000045247 8 1 0.000015258 0.000000862 -0.000021609 9 6 -0.000011308 0.000095865 0.000017587 10 1 -0.000014000 -0.000008000 0.000008821 11 1 0.000007544 0.000002337 -0.000013641 12 6 0.000026761 -0.000017917 0.000003967 13 1 0.000016604 0.000000069 -0.000013126 14 1 0.000002760 -0.000015277 0.000020073 15 1 0.000015202 -0.000020264 -0.000007732 16 8 0.000029212 0.000002821 0.000031552 17 8 0.000020142 0.000033071 -0.000026913 18 1 -0.000005837 0.000039668 0.000006141 19 8 -0.000002020 -0.000041065 -0.000001336 20 8 0.000019026 -0.000044043 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095865 RMS 0.000027126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083224 RMS 0.000027170 Search for a local minimum. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 DE= -3.19D-06 DEPred=-2.07D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 1.5000D-01 4.6091D-02 Trust test= 1.54D+00 RLast= 1.54D-02 DXMaxT set to 8.92D-02 ITU= 1 -1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00311 0.00516 0.00697 0.00857 0.00924 Eigenvalues --- 0.01123 0.01556 0.01821 0.04029 0.04542 Eigenvalues --- 0.04997 0.05435 0.05630 0.05743 0.05896 Eigenvalues --- 0.07158 0.07183 0.07818 0.08594 0.15769 Eigenvalues --- 0.15853 0.15920 0.15996 0.16000 0.16006 Eigenvalues --- 0.16120 0.16545 0.16823 0.18301 0.20271 Eigenvalues --- 0.21353 0.22194 0.24848 0.26990 0.30297 Eigenvalues --- 0.31611 0.32510 0.32788 0.33161 0.33440 Eigenvalues --- 0.33625 0.34056 0.34121 0.34243 0.34324 Eigenvalues --- 0.34636 0.35005 0.35494 0.38212 0.39145 Eigenvalues --- 0.42233 0.48168 0.51386 0.52041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.83086195D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.79039 0.09404 0.15047 -0.01748 -0.01742 Iteration 1 RMS(Cart)= 0.00196121 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05844 0.00001 0.00004 -0.00008 -0.00003 2.05841 R2 2.05835 -0.00001 0.00003 -0.00008 -0.00005 2.05830 R3 2.05587 0.00000 0.00005 -0.00010 -0.00005 2.05582 R4 2.86508 0.00007 0.00007 -0.00010 -0.00003 2.86505 R5 2.06614 -0.00002 0.00008 -0.00022 -0.00014 2.06601 R6 2.92598 0.00008 0.00012 -0.00017 -0.00005 2.92593 R7 2.68951 0.00001 -0.00002 0.00011 0.00010 2.68961 R8 2.08106 0.00002 0.00006 -0.00013 -0.00007 2.08099 R9 2.80938 0.00006 0.00005 0.00001 0.00006 2.80944 R10 2.68802 -0.00004 0.00002 -0.00021 -0.00019 2.68782 R11 2.04069 0.00000 0.00006 -0.00012 -0.00006 2.04062 R12 2.80445 0.00008 0.00010 -0.00010 0.00000 2.80445 R13 1.83208 -0.00001 0.00009 -0.00019 -0.00010 1.83198 R14 2.07121 0.00001 0.00003 -0.00005 -0.00001 2.07120 R15 2.05625 0.00000 0.00005 -0.00011 -0.00006 2.05619 R16 2.07060 0.00000 0.00004 -0.00009 -0.00005 2.07055 R17 2.68183 0.00000 -0.00010 0.00018 0.00008 2.68191 R18 1.82466 -0.00001 0.00008 -0.00015 -0.00008 1.82458 R19 2.69848 0.00000 -0.00012 0.00016 0.00004 2.69852 A1 1.89083 -0.00001 0.00002 -0.00012 -0.00010 1.89073 A2 1.90307 -0.00001 -0.00001 0.00000 -0.00001 1.90306 A3 1.93367 0.00000 0.00004 -0.00010 -0.00006 1.93361 A4 1.89552 -0.00001 -0.00002 0.00006 0.00003 1.89556 A5 1.91591 0.00001 -0.00004 0.00009 0.00005 1.91596 A6 1.92410 0.00003 0.00001 0.00006 0.00008 1.92417 A7 1.92619 -0.00002 -0.00005 0.00023 0.00017 1.92637 A8 1.95397 0.00007 -0.00004 0.00039 0.00036 1.95433 A9 1.82867 0.00002 -0.00009 0.00024 0.00015 1.82882 A10 1.89814 0.00000 0.00001 0.00004 0.00005 1.89819 A11 1.89529 0.00001 0.00012 -0.00038 -0.00026 1.89503 A12 1.96034 -0.00007 0.00004 -0.00052 -0.00048 1.95986 A13 1.83644 0.00000 0.00005 0.00007 0.00012 1.83656 A14 2.02545 0.00005 0.00007 -0.00022 -0.00015 2.02530 A15 1.94671 0.00000 0.00004 -0.00016 -0.00012 1.94659 A16 1.89964 -0.00001 0.00000 0.00010 0.00010 1.89974 A17 1.76846 0.00000 -0.00007 0.00024 0.00017 1.76864 A18 1.96339 -0.00004 -0.00011 0.00006 -0.00005 1.96334 A19 2.04417 0.00000 -0.00010 0.00025 0.00015 2.04432 A20 2.11681 0.00001 0.00017 -0.00056 -0.00039 2.11643 A21 2.10988 -0.00001 -0.00007 0.00018 0.00010 2.10999 A22 1.95190 0.00000 0.00004 -0.00014 -0.00010 1.95180 A23 1.94236 0.00002 -0.00001 0.00011 0.00009 1.94245 A24 1.94819 0.00003 0.00004 0.00004 0.00009 1.94827 A25 1.88223 -0.00001 -0.00003 0.00003 0.00000 1.88223 A26 1.85646 -0.00001 -0.00005 0.00009 0.00004 1.85650 A27 1.87847 -0.00003 0.00001 -0.00012 -0.00011 1.87835 A28 1.91546 -0.00001 0.00003 -0.00023 -0.00020 1.91527 A29 1.78174 -0.00001 -0.00014 0.00019 0.00004 1.78179 A30 1.91410 -0.00001 -0.00011 -0.00009 -0.00020 1.91390 A31 1.76810 0.00005 -0.00010 0.00026 0.00016 1.76825 D1 -3.09808 -0.00001 0.00038 -0.00175 -0.00137 -3.09945 D2 -0.98115 0.00002 0.00033 -0.00128 -0.00095 -0.98210 D3 1.14799 -0.00002 0.00031 -0.00154 -0.00123 1.14675 D4 -1.01049 -0.00001 0.00040 -0.00190 -0.00150 -1.01199 D5 1.10644 0.00002 0.00035 -0.00143 -0.00107 1.10536 D6 -3.04761 -0.00002 0.00033 -0.00169 -0.00136 -3.04897 D7 1.07691 -0.00001 0.00035 -0.00173 -0.00138 1.07554 D8 -3.08934 0.00002 0.00031 -0.00126 -0.00095 -3.09029 D9 -0.96021 -0.00002 0.00028 -0.00152 -0.00124 -0.96144 D10 -0.80349 0.00000 -0.00003 -0.00116 -0.00119 -0.80468 D11 -2.90428 -0.00001 -0.00011 -0.00120 -0.00131 -2.90559 D12 1.09956 0.00000 -0.00006 -0.00092 -0.00098 1.09858 D13 1.32955 0.00002 -0.00011 -0.00059 -0.00071 1.32884 D14 -0.77124 0.00000 -0.00019 -0.00063 -0.00083 -0.77207 D15 -3.05058 0.00002 -0.00015 -0.00035 -0.00050 -3.05108 D16 -2.85534 -0.00002 0.00008 -0.00138 -0.00130 -2.85664 D17 1.32706 -0.00003 0.00000 -0.00142 -0.00142 1.32564 D18 -0.95228 -0.00002 0.00004 -0.00114 -0.00109 -0.95338 D19 2.95790 0.00001 0.00042 0.00058 0.00100 2.95890 D20 0.89963 0.00003 0.00047 0.00037 0.00085 0.90047 D21 -1.20032 0.00006 0.00035 0.00091 0.00126 -1.19906 D22 -2.43404 0.00001 -0.00026 0.00191 0.00165 -2.43239 D23 0.87416 0.00002 -0.00024 0.00279 0.00255 0.87671 D24 1.78275 -0.00001 -0.00037 0.00190 0.00152 1.78427 D25 -1.19223 0.00000 -0.00035 0.00277 0.00242 -1.18981 D26 -0.16263 0.00002 -0.00024 0.00152 0.00128 -0.16135 D27 -3.13762 0.00002 -0.00021 0.00240 0.00218 -3.13543 D28 1.32344 0.00003 0.00000 0.00106 0.00107 1.32450 D29 -3.01329 0.00003 0.00004 0.00120 0.00124 -3.01205 D30 -0.98754 0.00000 -0.00004 0.00147 0.00143 -0.98611 D31 0.73628 0.00001 -0.00054 0.00248 0.00194 0.73822 D32 2.84275 0.00001 -0.00056 0.00248 0.00193 2.84468 D33 -1.34132 0.00001 -0.00053 0.00243 0.00190 -1.33942 D34 -2.23246 0.00002 -0.00051 0.00338 0.00287 -2.22959 D35 -0.12599 0.00001 -0.00053 0.00339 0.00286 -0.12313 D36 1.97313 0.00001 -0.00051 0.00334 0.00283 1.97596 D37 1.43469 0.00002 0.00113 0.00196 0.00309 1.43778 D38 -1.56357 -0.00005 -0.00143 -0.00248 -0.00391 -1.56748 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.006767 0.001800 NO RMS Displacement 0.001961 0.001200 NO Predicted change in Energy=-5.083996D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.828279 -1.333470 -0.896904 2 1 0 -2.411043 -0.457289 -1.178312 3 1 0 -1.533868 -1.855606 -1.806337 4 1 0 -2.451073 -1.997619 -0.301465 5 6 0 -0.593881 -0.930095 -0.114496 6 1 0 0.007836 -1.810247 0.127456 7 6 0 0.286020 0.074556 -0.897947 8 1 0 0.360145 -0.338556 -1.916042 9 6 0 1.657479 0.293101 -0.367298 10 1 0 0.337779 0.663663 1.721392 11 1 0 2.031165 1.306228 -0.370702 12 6 0 2.552519 -0.848127 -0.052805 13 1 0 2.506525 -1.626461 -0.823105 14 1 0 3.588134 -0.525820 0.034094 15 1 0 2.275058 -1.330837 0.890880 16 8 0 -1.096343 -0.377333 1.096994 17 8 0 -0.030487 -0.184058 2.013917 18 1 0 -1.268421 1.754362 0.457341 19 8 0 -0.404216 1.294257 -1.140729 20 8 0 -0.447353 2.068706 0.058243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089264 0.000000 3 H 1.089206 1.766109 0.000000 4 H 1.087895 1.772873 1.768071 0.000000 5 C 1.516117 2.158084 2.145337 2.150285 0.000000 6 H 2.155910 3.063740 2.473553 2.503062 1.093285 7 C 2.540235 2.763261 2.804048 3.484448 1.548337 8 H 2.611071 2.870161 2.429148 3.641744 2.122653 9 C 3.882875 4.215887 4.107611 4.704458 2.574634 10 H 3.941551 4.149800 4.721721 4.353397 2.603563 11 H 4.705337 4.847209 4.976715 5.568721 3.457983 12 C 4.487699 5.104553 4.559434 5.139951 3.148072 13 H 4.345321 5.067111 4.164616 4.998765 3.255698 14 H 5.554870 6.120845 5.602715 6.225015 4.204137 15 H 4.475885 5.196555 4.696624 4.919613 3.066298 16 O 2.329283 2.629039 3.287256 2.533043 1.423278 17 O 3.609166 3.991494 4.432669 3.809098 2.324677 18 H 3.417912 2.978648 4.269258 4.006471 2.826360 19 O 2.998726 2.663961 3.411859 3.966162 2.457005 20 O 3.793951 3.430131 4.478548 4.547447 3.007344 6 7 8 9 10 6 H 0.000000 7 C 2.163636 0.000000 8 H 2.542810 1.101214 0.000000 9 C 2.718487 1.486691 2.116760 0.000000 10 H 2.961372 2.685268 3.773045 2.498310 0.000000 11 H 3.748924 2.200121 2.808148 1.079851 2.767183 12 C 2.726459 2.588943 2.921955 1.484050 3.215332 13 H 2.679700 2.798161 2.731329 2.147873 4.052480 14 H 3.804865 3.483261 3.775978 2.135223 3.850540 15 H 2.439865 3.021805 3.539820 2.145132 2.901867 16 O 2.052427 2.468789 3.346826 3.190167 1.878896 17 O 2.490921 2.940410 3.952346 2.957549 0.969444 18 H 3.800538 2.659857 3.558859 3.372863 2.316749 19 O 3.378761 1.422335 1.962507 2.418903 3.023234 20 O 3.906182 2.329972 3.216327 2.786427 2.314442 11 12 13 14 15 11 H 0.000000 12 C 2.239221 0.000000 13 H 3.005212 1.096029 0.000000 14 H 2.438116 1.088086 1.765241 0.000000 15 H 2.933459 1.095689 1.754626 1.762471 0.000000 16 O 3.843151 3.854592 4.269398 4.805843 3.509700 17 O 3.486799 3.374055 4.070092 4.138951 2.809244 18 H 3.431289 4.651105 5.226827 5.381867 4.718331 19 O 2.554244 3.809943 4.135685 4.542218 4.265801 20 O 2.628387 4.185627 4.812113 4.797635 4.434152 16 17 18 19 20 16 O 0.000000 17 O 1.419207 0.000000 18 H 2.232238 2.777207 0.000000 19 O 2.877613 3.503838 1.874133 0.000000 20 O 2.735561 3.012206 0.965528 1.427994 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 6 0 -1.865521 -1.113970 -1.083905 2 1 0 -2.460673 -0.203039 -1.133866 3 1 0 -1.611223 -1.413168 -2.099870 4 1 0 -2.461021 -1.902392 -0.628620 5 6 0 -0.598036 -0.885413 -0.283996 6 1 0 0.014311 -1.791065 -0.274138 7 6 0 0.245813 0.279981 -0.855944 8 1 0 0.275177 0.109260 -1.943448 9 6 0 1.639226 0.387065 -0.348810 10 1 0 0.412784 0.260404 1.824057 11 1 0 2.011780 1.378488 -0.138188 12 6 0 2.547970 -0.786184 -0.340198 13 1 0 2.468493 -1.370050 -1.264354 14 1 0 3.586215 -0.481002 -0.226873 15 1 0 2.312729 -1.473193 0.480299 16 8 0 -1.046867 -0.627077 1.041724 17 8 0 0.058306 -0.635423 1.932046 18 1 0 -1.248310 1.592181 0.910568 19 8 0 -0.455208 1.515570 -0.785750 20 8 0 -0.445851 1.997517 0.558424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6855905 1.4078318 1.2845894 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 521.1077325462 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 = 521.0948963506 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000787 -0.000294 0.000013 Ang= 0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -497.836310466 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005976 -0.000014652 0.000009509 2 1 -0.000017443 0.000016141 -0.000006299 3 1 -0.000001042 -0.000005569 -0.000008557 4 1 -0.000022900 -0.000013451 -0.000001449 5 6 -0.000002569 0.000025862 0.000048173 6 1 -0.000000585 -0.000043815 -0.000019064 7 6 0.000018955 0.000019400 0.000063548 8 1 0.000018365 0.000000007 -0.000042242 9 6 0.000000948 0.000028735 -0.000053581 10 1 -0.000006147 -0.000005095 -0.000038397 11 1 0.000013806 0.000016888 -0.000013144 12 6 0.000020032 -0.000006964 0.000020690 13 1 0.000018619 -0.000014061 -0.000023612 14 1 0.000020205 -0.000004465 0.000011686 15 1 0.000004359 -0.000014213 0.000000474 16 8 0.000026661 0.000004396 0.000033438 17 8 -0.000064458 -0.000020224 0.000024488 18 1 -0.000003521 -0.000029802 0.000008786 19 8 -0.000015426 0.000033573 0.000010499 20 8 -0.000001884 0.000027311 -0.000024946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064458 RMS 0.000023601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110803 RMS 0.000029792 Search for a local minimum. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 DE= -1.95D-07 DEPred=-5.08D-07 R= 3.84D-01 Trust test= 3.84D-01 RLast= 1.08D-02 DXMaxT set to 8.92D-02 ITU= 0 1 -1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00200 0.00461 0.00693 0.00864 0.01001 Eigenvalues --- 0.01494 0.01775 0.01887 0.03996 0.04570 Eigenvalues --- 0.05203 0.05466 0.05631 0.05739 0.05909 Eigenvalues --- 0.07158 0.07181 0.07964 0.08662 0.15780 Eigenvalues --- 0.15849 0.15935 0.16000 0.16004 0.16022 Eigenvalues --- 0.16161 0.16782 0.16848 0.18853 0.20479 Eigenvalues --- 0.21236 0.22221 0.26405 0.27288 0.30466 Eigenvalues --- 0.32481 0.32948 0.33241 0.33420 0.33699 Eigenvalues --- 0.33988 0.34115 0.34233 0.34319 0.34450 Eigenvalues --- 0.34948 0.35485 0.36752 0.38078 0.41734 Eigenvalues --- 0.42452 0.49819 0.51454 0.52177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.52353027D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76861 0.27250 -0.03530 -0.01196 0.00614 Iteration 1 RMS(Cart)= 0.00146284 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05841 0.00002 0.00001 0.00003 0.00003 2.05844 R2 2.05830 0.00001 0.00001 -0.00001 0.00000 2.05831 R3 2.05582 0.00002 0.00001 0.00001 0.00002 2.05584 R4 2.86505 0.00005 0.00001 0.00004 0.00005 2.86509 R5 2.06601 0.00003 0.00003 -0.00003 0.00000 2.06600 R6 2.92593 0.00011 0.00000 0.00024 0.00024 2.92617 R7 2.68961 0.00003 -0.00002 0.00017 0.00016 2.68976 R8 2.08099 0.00004 0.00001 0.00002 0.00003 2.08103 R9 2.80944 0.00005 -0.00001 0.00017 0.00016 2.80960 R10 2.68782 0.00004 0.00004 -0.00008 -0.00004 2.68778 R11 2.04062 0.00002 0.00001 -0.00001 0.00001 2.04063 R12 2.80445 0.00007 0.00000 0.00014 0.00014 2.80459 R13 1.83198 0.00001 0.00002 -0.00004 -0.00002 1.83196 R14 2.07120 0.00003 0.00000 0.00005 0.00006 2.07125 R15 2.05619 0.00002 0.00001 0.00000 0.00001 2.05619 R16 2.07055 0.00001 0.00001 -0.00002 -0.00001 2.07055 R17 2.68191 -0.00007 0.00000 -0.00006 -0.00006 2.68185 R18 1.82458 0.00001 0.00002 0.00000 0.00001 1.82460 R19 2.69852 -0.00002 0.00000 -0.00006 -0.00006 2.69846 A1 1.89073 0.00000 0.00002 -0.00009 -0.00007 1.89066 A2 1.90306 -0.00001 0.00000 -0.00004 -0.00004 1.90302 A3 1.93361 0.00000 0.00001 -0.00003 -0.00001 1.93360 A4 1.89556 -0.00001 -0.00001 0.00000 -0.00001 1.89555 A5 1.91596 0.00000 -0.00001 0.00003 0.00002 1.91599 A6 1.92417 0.00002 -0.00002 0.00013 0.00011 1.92429 A7 1.92637 -0.00001 -0.00003 -0.00007 -0.00009 1.92627 A8 1.95433 0.00000 -0.00006 0.00013 0.00007 1.95440 A9 1.82882 -0.00004 -0.00002 -0.00014 -0.00016 1.82866 A10 1.89819 0.00000 -0.00001 0.00019 0.00018 1.89837 A11 1.89503 0.00001 0.00005 -0.00001 0.00004 1.89507 A12 1.95986 0.00004 0.00007 -0.00013 -0.00006 1.95981 A13 1.83656 -0.00001 -0.00001 0.00005 0.00004 1.83659 A14 2.02530 0.00010 0.00001 0.00025 0.00026 2.02556 A15 1.94659 -0.00006 0.00000 -0.00017 -0.00018 1.94641 A16 1.89974 -0.00005 -0.00001 -0.00023 -0.00025 1.89949 A17 1.76864 0.00001 -0.00001 -0.00002 -0.00003 1.76861 A18 1.96334 -0.00001 0.00002 0.00008 0.00010 1.96344 A19 2.04432 -0.00002 -0.00002 0.00007 0.00005 2.04437 A20 2.11643 0.00004 0.00007 -0.00024 -0.00017 2.11625 A21 2.10999 -0.00003 -0.00002 0.00001 0.00000 2.10998 A22 1.95180 0.00001 0.00002 -0.00005 -0.00003 1.95177 A23 1.94245 0.00001 -0.00002 0.00011 0.00009 1.94254 A24 1.94827 0.00001 -0.00002 0.00012 0.00010 1.94837 A25 1.88223 -0.00001 0.00000 -0.00007 -0.00007 1.88216 A26 1.85650 -0.00001 -0.00001 0.00002 0.00002 1.85651 A27 1.87835 -0.00001 0.00002 -0.00015 -0.00012 1.87823 A28 1.91527 0.00006 0.00003 0.00008 0.00011 1.91538 A29 1.78179 -0.00006 0.00001 -0.00015 -0.00013 1.78165 A30 1.91390 0.00003 0.00004 -0.00006 -0.00002 1.91389 A31 1.76825 -0.00002 -0.00002 -0.00004 -0.00006 1.76820 D1 -3.09945 0.00000 0.00026 -0.00107 -0.00081 -3.10026 D2 -0.98210 -0.00001 0.00018 -0.00078 -0.00060 -0.98270 D3 1.14675 0.00001 0.00022 -0.00095 -0.00073 1.14603 D4 -1.01199 0.00000 0.00028 -0.00118 -0.00090 -1.01289 D5 1.10536 -0.00001 0.00021 -0.00089 -0.00069 1.10468 D6 -3.04897 0.00001 0.00025 -0.00106 -0.00081 -3.04979 D7 1.07554 0.00000 0.00026 -0.00108 -0.00082 1.07471 D8 -3.09029 -0.00001 0.00018 -0.00080 -0.00061 -3.09090 D9 -0.96144 0.00001 0.00022 -0.00097 -0.00074 -0.96218 D10 -0.80468 0.00000 0.00024 -0.00092 -0.00068 -0.80536 D11 -2.90559 0.00001 0.00026 -0.00081 -0.00055 -2.90614 D12 1.09858 -0.00002 0.00022 -0.00099 -0.00077 1.09781 D13 1.32884 -0.00001 0.00016 -0.00079 -0.00063 1.32821 D14 -0.77207 -0.00001 0.00018 -0.00067 -0.00050 -0.77256 D15 -3.05108 -0.00003 0.00014 -0.00085 -0.00072 -3.05180 D16 -2.85664 0.00003 0.00026 -0.00075 -0.00049 -2.85713 D17 1.32564 0.00004 0.00028 -0.00064 -0.00036 1.32528 D18 -0.95338 0.00001 0.00024 -0.00082 -0.00058 -0.95396 D19 2.95890 -0.00001 -0.00023 -0.00051 -0.00073 2.95816 D20 0.90047 0.00002 -0.00021 -0.00035 -0.00056 0.89991 D21 -1.19906 -0.00002 -0.00028 -0.00050 -0.00078 -1.19984 D22 -2.43239 0.00001 -0.00031 0.00141 0.00110 -2.43129 D23 0.87671 0.00001 -0.00051 0.00244 0.00194 0.87865 D24 1.78427 -0.00001 -0.00029 0.00136 0.00107 1.78534 D25 -1.18981 -0.00001 -0.00049 0.00240 0.00191 -1.18790 D26 -0.16135 0.00001 -0.00028 0.00147 0.00119 -0.16016 D27 -3.13543 0.00001 -0.00048 0.00251 0.00203 -3.13341 D28 1.32450 0.00003 -0.00035 0.00057 0.00022 1.32472 D29 -3.01205 0.00001 -0.00038 0.00055 0.00018 -3.01187 D30 -0.98611 -0.00004 -0.00039 0.00031 -0.00008 -0.98619 D31 0.73822 0.00001 -0.00037 0.00228 0.00191 0.74013 D32 2.84468 0.00001 -0.00037 0.00224 0.00187 2.84654 D33 -1.33942 0.00001 -0.00037 0.00221 0.00184 -1.33757 D34 -2.22959 0.00001 -0.00058 0.00335 0.00278 -2.22681 D35 -0.12313 0.00001 -0.00057 0.00330 0.00273 -0.12040 D36 1.97596 0.00001 -0.00057 0.00328 0.00271 1.97867 D37 1.43778 -0.00004 -0.00086 -0.00118 -0.00205 1.43573 D38 -1.56748 0.00004 0.00137 0.00128 0.00265 -1.56483 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004999 0.001800 NO RMS Displacement 0.001463 0.001200 NO Predicted change in Energy=-2.551705D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.828774 -1.333136 -0.896461 2 1 0 -2.411492 -0.456872 -1.177770 3 1 0 -1.534407 -1.855112 -1.806002 4 1 0 -2.451683 -1.997343 -0.301187 5 6 0 -0.594338 -0.929903 -0.113991 6 1 0 0.006845 -1.810261 0.128528 7 6 0 0.286194 0.074223 -0.897660 8 1 0 0.360994 -0.339609 -1.915433 9 6 0 1.657522 0.293226 -0.366622 10 1 0 0.338694 0.662494 1.721017 11 1 0 2.030821 1.306501 -0.369646 12 6 0 2.553229 -0.847897 -0.053298 13 1 0 2.509171 -1.624534 -0.825464 14 1 0 3.588431 -0.524881 0.035921 15 1 0 2.274895 -1.333039 0.888879 16 8 0 -1.097039 -0.376348 1.097135 17 8 0 -0.031693 -0.183867 2.014764 18 1 0 -1.267784 1.753074 0.456683 19 8 0 -0.404060 1.293622 -1.141759 20 8 0 -0.447831 2.069018 0.056540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089281 0.000000 3 H 1.089208 1.766077 0.000000 4 H 1.087905 1.772869 1.768075 0.000000 5 C 1.516142 2.158109 2.145377 2.150395 0.000000 6 H 2.155864 3.063729 2.473838 2.502801 1.093282 7 C 2.540423 2.763700 2.803927 3.484700 1.548465 8 H 2.611605 2.871337 2.429252 3.642117 2.122804 9 C 3.883303 4.216336 4.107990 4.704950 2.575023 10 H 3.941021 4.149635 4.720880 4.353188 2.602601 11 H 4.705495 4.847339 4.976923 5.568923 3.458080 12 C 4.488689 5.105467 4.560177 5.141188 3.149220 13 H 4.348300 5.069564 4.167150 5.002392 3.258907 14 H 5.555962 6.121825 5.604075 6.226135 4.205005 15 H 4.475214 5.196242 4.695287 4.919156 3.066067 16 O 2.329228 2.628586 3.287284 2.533375 1.423362 17 O 3.609093 3.991272 4.432771 3.809026 2.324809 18 H 3.416197 2.977141 4.267299 4.005198 2.824459 19 O 2.998305 2.663702 3.410781 3.966078 2.456945 20 O 3.793397 3.429228 4.477555 4.547382 3.007336 6 7 8 9 10 6 H 0.000000 7 C 2.163880 0.000000 8 H 2.542835 1.101233 0.000000 9 C 2.719295 1.486776 2.116667 0.000000 10 H 2.959842 2.684453 3.772065 2.496779 0.000000 11 H 3.749514 2.200234 2.808462 1.079855 2.765666 12 C 2.728236 2.588957 2.920924 1.484124 3.214598 13 H 2.684442 2.798680 2.730151 2.147940 4.052905 14 H 3.806381 3.483570 3.776037 2.135356 3.848402 15 H 2.439247 3.021099 3.537525 2.145267 2.902324 16 O 2.052527 2.468918 3.347055 3.190380 1.878763 17 O 2.490889 2.941067 3.952835 2.958390 0.969434 18 H 3.798648 2.658503 3.557974 3.371410 2.317041 19 O 3.378841 1.422312 1.962479 2.419040 3.024152 20 O 3.906497 2.329913 3.216265 2.786578 2.316768 11 12 13 14 15 11 H 0.000000 12 C 2.239289 0.000000 13 H 3.004589 1.096060 0.000000 14 H 2.438153 1.088091 1.765226 0.000000 15 H 2.934387 1.095686 1.754658 1.762394 0.000000 16 O 3.842777 3.856205 4.273068 4.806440 3.511207 17 O 3.487201 3.376335 4.074115 4.139735 2.812217 18 H 3.429729 4.650299 5.226618 5.380422 4.718206 19 O 2.554402 3.810041 4.135528 4.542452 4.266104 20 O 2.628075 4.186504 4.812911 4.797931 4.436216 16 17 18 19 20 16 O 0.000000 17 O 1.419174 0.000000 18 H 2.230195 2.776199 0.000000 19 O 2.877789 3.505035 1.874069 0.000000 20 O 2.735713 3.013852 0.965535 1.427962 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 6 0 -1.865265 -1.111169 -1.087006 2 1 0 -2.460309 -0.200038 -1.134938 3 1 0 -1.610509 -1.407721 -2.103634 4 1 0 -2.461146 -1.900697 -0.634117 5 6 0 -0.598139 -0.884760 -0.285871 6 1 0 0.013662 -1.790792 -0.277380 7 6 0 0.246665 0.281538 -0.854907 8 1 0 0.277265 0.112698 -1.942689 9 6 0 1.639708 0.387691 -0.346315 10 1 0 0.412980 0.254773 1.824256 11 1 0 2.011819 1.378637 -0.132668 12 6 0 2.549021 -0.785232 -0.341238 13 1 0 2.471845 -1.364742 -1.268361 14 1 0 3.586907 -0.480209 -0.224204 15 1 0 2.312401 -1.476260 0.475475 16 8 0 -1.047893 -0.628786 1.040084 17 8 0 0.056348 -0.640280 1.931473 18 1 0 -1.247892 1.588778 0.912877 19 8 0 -0.454426 1.516986 -0.783410 20 8 0 -0.446399 1.996726 0.561529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6854993 1.4073541 1.2841312 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 521.0722373469 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 = 521.0594020658 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001059 0.000307 0.000041 Ang= -0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -497.836310989 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004144 0.000004467 -0.000019263 2 1 -0.000008883 0.000007907 -0.000004180 3 1 0.000000803 -0.000007161 -0.000007358 4 1 -0.000006920 -0.000006096 0.000004025 5 6 -0.000011938 0.000034903 0.000060551 6 1 0.000015870 -0.000028822 -0.000010754 7 6 0.000010767 -0.000005135 0.000029818 8 1 0.000008977 -0.000015238 -0.000025571 9 6 -0.000024729 -0.000009670 -0.000023606 10 1 0.000016813 0.000026611 -0.000007942 11 1 0.000007100 0.000015187 -0.000017265 12 6 0.000002332 0.000005993 0.000022546 13 1 0.000010837 -0.000007851 -0.000015422 14 1 0.000010167 0.000005244 0.000005110 15 1 -0.000005697 -0.000012089 -0.000003956 16 8 0.000018921 -0.000032711 -0.000002115 17 8 -0.000034365 -0.000014978 -0.000007730 18 1 -0.000016129 0.000006383 0.000019526 19 8 0.000005046 0.000034306 0.000014106 20 8 0.000005172 -0.000001252 -0.000010522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060551 RMS 0.000017479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033951 RMS 0.000013039 Search for a local minimum. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 DE= -5.22D-07 DEPred=-2.55D-07 R= 2.05D+00 Trust test= 2.05D+00 RLast= 8.36D-03 DXMaxT set to 8.92D-02 ITU= 0 0 1 -1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00175 0.00438 0.00725 0.00870 0.01072 Eigenvalues --- 0.01521 0.01717 0.01985 0.04090 0.04572 Eigenvalues --- 0.05186 0.05500 0.05632 0.05746 0.06152 Eigenvalues --- 0.07155 0.07191 0.08081 0.08633 0.15811 Eigenvalues --- 0.15948 0.15970 0.16000 0.16020 0.16025 Eigenvalues --- 0.16171 0.16773 0.17382 0.19122 0.20777 Eigenvalues --- 0.21421 0.21956 0.26328 0.27299 0.30221 Eigenvalues --- 0.32913 0.32976 0.33358 0.33421 0.33935 Eigenvalues --- 0.34144 0.34250 0.34306 0.34339 0.34729 Eigenvalues --- 0.35208 0.35400 0.35760 0.38190 0.41327 Eigenvalues --- 0.43627 0.50332 0.52028 0.52547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.33654585D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13668 -0.06577 -0.13604 0.04465 0.02048 Iteration 1 RMS(Cart)= 0.00079405 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05844 0.00001 0.00001 0.00002 0.00003 2.05848 R2 2.05831 0.00001 0.00000 0.00002 0.00002 2.05833 R3 2.05584 0.00001 0.00001 0.00001 0.00002 2.05587 R4 2.86509 0.00003 0.00003 0.00004 0.00007 2.86517 R5 2.06600 0.00003 0.00001 0.00006 0.00006 2.06607 R6 2.92617 0.00002 0.00007 0.00003 0.00009 2.92627 R7 2.68976 -0.00002 0.00002 -0.00002 0.00000 2.68976 R8 2.08103 0.00003 0.00002 0.00007 0.00008 2.08111 R9 2.80960 -0.00001 0.00004 -0.00005 -0.00001 2.80959 R10 2.68778 0.00003 -0.00001 0.00006 0.00005 2.68783 R11 2.04063 0.00002 0.00001 0.00002 0.00003 2.04066 R12 2.80459 0.00002 0.00004 0.00002 0.00007 2.80466 R13 1.83196 0.00003 0.00000 0.00005 0.00005 1.83201 R14 2.07125 0.00002 0.00001 0.00004 0.00006 2.07131 R15 2.05619 0.00001 0.00001 0.00002 0.00002 2.05622 R16 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 R17 2.68185 -0.00002 -0.00003 0.00001 -0.00002 2.68183 R18 1.82460 0.00002 0.00001 0.00002 0.00003 1.82462 R19 2.69846 0.00001 -0.00003 0.00005 0.00003 2.69848 A1 1.89066 0.00000 -0.00001 0.00000 -0.00001 1.89064 A2 1.90302 0.00000 -0.00001 -0.00001 -0.00003 1.90300 A3 1.93360 0.00001 0.00000 0.00002 0.00002 1.93361 A4 1.89555 0.00000 -0.00001 -0.00001 -0.00002 1.89553 A5 1.91599 0.00000 0.00000 0.00003 0.00003 1.91601 A6 1.92429 0.00000 0.00003 -0.00002 0.00001 1.92430 A7 1.92627 0.00000 -0.00002 -0.00004 -0.00006 1.92622 A8 1.95440 -0.00001 0.00003 -0.00007 -0.00004 1.95436 A9 1.82866 0.00000 -0.00003 0.00002 -0.00001 1.82865 A10 1.89837 0.00000 0.00003 -0.00002 0.00001 1.89837 A11 1.89507 0.00001 0.00002 0.00007 0.00009 1.89516 A12 1.95981 0.00001 -0.00003 0.00004 0.00001 1.95982 A13 1.83659 -0.00001 0.00001 -0.00003 -0.00002 1.83657 A14 2.02556 0.00002 0.00006 0.00003 0.00010 2.02565 A15 1.94641 0.00001 -0.00002 0.00000 -0.00003 1.94638 A16 1.89949 -0.00001 -0.00004 -0.00008 -0.00012 1.89937 A17 1.76861 0.00001 -0.00001 0.00014 0.00013 1.76874 A18 1.96344 -0.00003 -0.00001 -0.00004 -0.00006 1.96339 A19 2.04437 -0.00002 -0.00001 0.00000 -0.00001 2.04436 A20 2.11625 0.00003 0.00000 -0.00001 0.00000 2.11625 A21 2.10998 -0.00001 -0.00002 0.00003 0.00001 2.10999 A22 1.95177 0.00001 0.00000 0.00000 0.00000 1.95177 A23 1.94254 0.00000 0.00002 -0.00001 0.00001 1.94255 A24 1.94837 0.00000 0.00003 0.00003 0.00006 1.94843 A25 1.88216 0.00000 -0.00002 -0.00003 -0.00005 1.88212 A26 1.85651 0.00000 -0.00001 0.00001 0.00000 1.85651 A27 1.87823 0.00000 -0.00002 -0.00001 -0.00003 1.87820 A28 1.91538 0.00002 0.00002 0.00001 0.00003 1.91541 A29 1.78165 0.00001 -0.00003 0.00006 0.00002 1.78168 A30 1.91389 0.00002 -0.00001 0.00006 0.00005 1.91393 A31 1.76820 0.00003 0.00001 0.00006 0.00008 1.76827 D1 -3.10026 0.00001 -0.00009 0.00003 -0.00006 -3.10033 D2 -0.98270 0.00000 -0.00005 -0.00007 -0.00012 -0.98282 D3 1.14603 0.00000 -0.00009 -0.00005 -0.00014 1.14589 D4 -1.01289 0.00001 -0.00011 0.00006 -0.00005 -1.01294 D5 1.10468 0.00000 -0.00007 -0.00004 -0.00011 1.10457 D6 -3.04979 0.00000 -0.00011 -0.00002 -0.00012 -3.04991 D7 1.07471 0.00001 -0.00010 0.00005 -0.00005 1.07466 D8 -3.09090 0.00000 -0.00006 -0.00005 -0.00011 -3.09101 D9 -0.96218 0.00000 -0.00009 -0.00003 -0.00012 -0.96231 D10 -0.80536 0.00000 -0.00009 -0.00010 -0.00019 -0.80556 D11 -2.90614 0.00000 -0.00009 0.00001 -0.00008 -2.90622 D12 1.09781 0.00001 -0.00011 0.00005 -0.00006 1.09775 D13 1.32821 -0.00001 -0.00008 -0.00021 -0.00029 1.32793 D14 -0.77256 -0.00001 -0.00008 -0.00010 -0.00017 -0.77274 D15 -3.05180 0.00000 -0.00009 -0.00006 -0.00016 -3.05195 D16 -2.85713 0.00000 -0.00006 -0.00010 -0.00016 -2.85729 D17 1.32528 0.00001 -0.00005 0.00001 -0.00005 1.32523 D18 -0.95396 0.00001 -0.00007 0.00004 -0.00003 -0.95399 D19 2.95816 0.00002 0.00014 0.00039 0.00053 2.95869 D20 0.89991 0.00001 0.00017 0.00039 0.00055 0.90046 D21 -1.19984 0.00001 0.00014 0.00034 0.00047 -1.19936 D22 -2.43129 -0.00001 0.00017 -0.00002 0.00015 -2.43114 D23 0.87865 -0.00001 0.00034 -0.00019 0.00015 0.87880 D24 1.78534 0.00000 0.00014 0.00006 0.00021 1.78555 D25 -1.18790 0.00000 0.00031 -0.00011 0.00020 -1.18770 D26 -0.16016 0.00000 0.00019 -0.00004 0.00015 -0.16001 D27 -3.13341 0.00000 0.00035 -0.00021 0.00015 -3.13326 D28 1.32472 0.00001 0.00014 -0.00009 0.00005 1.32477 D29 -3.01187 0.00000 0.00014 -0.00006 0.00008 -3.01179 D30 -0.98619 -0.00001 0.00009 -0.00010 -0.00001 -0.98620 D31 0.74013 0.00001 0.00025 0.00192 0.00216 0.74229 D32 2.84654 0.00001 0.00023 0.00188 0.00212 2.84866 D33 -1.33757 0.00001 0.00024 0.00189 0.00212 -1.33545 D34 -2.22681 0.00001 0.00042 0.00174 0.00216 -2.22465 D35 -0.12040 0.00001 0.00040 0.00171 0.00211 -0.11828 D36 1.97867 0.00001 0.00041 0.00171 0.00212 1.98079 D37 1.43573 0.00000 -0.00011 -0.00036 -0.00047 1.43526 D38 -1.56483 -0.00001 -0.00041 0.00018 -0.00023 -1.56506 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003561 0.001800 NO RMS Displacement 0.000794 0.001200 YES Predicted change in Energy=-7.977087D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.828923 -1.333145 -0.896268 2 1 0 -2.411652 -0.456837 -1.177487 3 1 0 -1.534639 -1.855068 -1.805879 4 1 0 -2.451845 -1.997385 -0.301022 5 6 0 -0.594407 -0.930005 -0.113800 6 1 0 0.006708 -1.810470 0.128646 7 6 0 0.286190 0.074061 -0.897569 8 1 0 0.361069 -0.339946 -1.915312 9 6 0 1.657543 0.293151 -0.366650 10 1 0 0.338708 0.662926 1.720441 11 1 0 2.030762 1.306472 -0.369679 12 6 0 2.553379 -0.847947 -0.053430 13 1 0 2.510948 -1.623599 -0.826718 14 1 0 3.588289 -0.524521 0.037806 15 1 0 2.273889 -1.334506 0.887674 16 8 0 -1.097052 -0.376375 1.097313 17 8 0 -0.031622 -0.183313 2.014702 18 1 0 -1.267823 1.753349 0.456656 19 8 0 -0.404057 1.293482 -1.141734 20 8 0 -0.447769 2.069033 0.056483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089299 0.000000 3 H 1.089220 1.766091 0.000000 4 H 1.087917 1.772877 1.768082 0.000000 5 C 1.516181 2.158170 2.145439 2.150448 0.000000 6 H 2.155882 3.063783 2.473889 2.502805 1.093315 7 C 2.540459 2.763794 2.803923 3.484765 1.548514 8 H 2.611696 2.871590 2.429255 3.642186 2.122864 9 C 3.883397 4.216430 4.108071 4.705096 2.575136 10 H 3.940823 4.149257 4.720663 4.353246 2.602417 11 H 4.705533 4.847356 4.976956 5.569017 3.458153 12 C 4.488915 5.105683 4.560401 5.141475 3.149434 13 H 4.350135 5.071130 4.168826 5.004536 3.260760 14 H 5.556307 6.122157 5.604812 6.226343 4.205039 15 H 4.473870 5.195141 4.693730 4.917821 3.064914 16 O 2.329250 2.628566 3.287330 2.533471 1.423360 17 O 3.609176 3.991169 4.432907 3.809319 2.324822 18 H 3.416384 2.977195 4.267427 4.005495 2.824765 19 O 2.998277 2.663707 3.410671 3.966111 2.456986 20 O 3.793433 3.429219 4.477528 4.547515 3.007446 6 7 8 9 10 6 H 0.000000 7 C 2.163951 0.000000 8 H 2.542789 1.101276 0.000000 9 C 2.719521 1.486770 2.116603 0.000000 10 H 2.960021 2.683934 3.771598 2.496400 0.000000 11 H 3.749727 2.200236 2.808478 1.079871 2.765104 12 C 2.728578 2.588980 2.920769 1.484160 3.214673 13 H 2.686794 2.799397 2.730345 2.147998 4.053992 14 H 3.806526 3.483832 3.776730 2.135404 3.847216 15 H 2.437781 3.020282 3.536207 2.145339 2.903130 16 O 2.052615 2.468969 3.347141 3.190493 1.878787 17 O 2.491248 2.940845 3.952689 2.958232 0.969461 18 H 3.799056 2.658738 3.558286 3.371613 2.316704 19 O 3.378922 1.422338 1.962633 2.419011 3.023466 20 O 3.906700 2.329984 3.216422 2.786599 2.316127 11 12 13 14 15 11 H 0.000000 12 C 2.239344 0.000000 13 H 3.004128 1.096090 0.000000 14 H 2.438129 1.088103 1.765230 0.000000 15 H 2.935101 1.095687 1.754683 1.762384 0.000000 16 O 3.842820 3.856454 4.274942 4.805926 3.510728 17 O 3.486856 3.376557 4.075875 4.138635 2.812618 18 H 3.429751 4.650646 5.227805 5.380144 4.718512 19 O 2.554326 3.810059 4.135923 4.542607 4.265703 20 O 2.627970 4.186614 4.813480 4.797565 4.436483 16 17 18 19 20 16 O 0.000000 17 O 1.419161 0.000000 18 H 2.230545 2.776033 0.000000 19 O 2.877846 3.504671 1.874145 0.000000 20 O 2.735859 3.013448 0.965549 1.427975 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 6 0 -1.865344 -1.111727 -1.086457 2 1 0 -2.460336 -0.200568 -1.134873 3 1 0 -1.610564 -1.408794 -2.102941 4 1 0 -2.461340 -1.900995 -0.633236 5 6 0 -0.598224 -0.885033 -0.285318 6 1 0 0.013452 -1.791183 -0.276339 7 6 0 0.246776 0.280865 -0.855012 8 1 0 0.277583 0.111241 -1.942711 9 6 0 1.639783 0.387334 -0.346404 10 1 0 0.412747 0.256313 1.823672 11 1 0 2.011845 1.378423 -0.133254 12 6 0 2.549153 -0.785588 -0.340661 13 1 0 2.473636 -1.364378 -1.268406 14 1 0 3.586838 -0.480626 -0.221602 15 1 0 2.311192 -1.477295 0.475088 16 8 0 -1.048073 -0.628219 1.040440 17 8 0 0.056130 -0.638657 1.931868 18 1 0 -1.247964 1.589627 0.911844 19 8 0 -0.454247 1.516429 -0.784350 20 8 0 -0.446304 1.997089 0.560275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6855596 1.4072432 1.2841116 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 521.0671669261 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 = 521.0543322546 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000316 0.000045 0.000029 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -497.836311054 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003399 0.000009785 -0.000014893 2 1 0.000000333 0.000000194 0.000000102 3 1 0.000002338 -0.000003809 0.000000580 4 1 -0.000001034 -0.000001423 0.000002393 5 6 -0.000008930 0.000031201 0.000042036 6 1 0.000008698 -0.000008717 -0.000009716 7 6 0.000004648 -0.000015000 0.000022518 8 1 -0.000009056 0.000004783 -0.000005583 9 6 -0.000006899 -0.000021313 0.000004990 10 1 0.000007201 0.000006953 0.000001336 11 1 0.000004744 0.000002999 -0.000021082 12 6 0.000003629 0.000013127 0.000018138 13 1 0.000007664 -0.000001000 -0.000009692 14 1 -0.000000995 0.000005458 -0.000000363 15 1 -0.000008331 -0.000003322 -0.000009153 16 8 0.000019994 -0.000023281 -0.000020608 17 8 -0.000018077 -0.000009484 -0.000005205 18 1 -0.000008021 -0.000001139 0.000006332 19 8 0.000000196 0.000025491 0.000008600 20 8 0.000005296 -0.000011505 -0.000010730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042036 RMS 0.000012381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032557 RMS 0.000007971 Search for a local minimum. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 14 DE= -6.54D-08 DEPred=-7.98D-08 R= 8.20D-01 Trust test= 8.20D-01 RLast= 5.38D-03 DXMaxT set to 8.92D-02 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00113 0.00386 0.00637 0.00839 0.00996 Eigenvalues --- 0.01519 0.01754 0.02072 0.04104 0.04565 Eigenvalues --- 0.05165 0.05562 0.05636 0.05752 0.06409 Eigenvalues --- 0.07148 0.07188 0.08107 0.08733 0.15801 Eigenvalues --- 0.15938 0.15953 0.16001 0.16019 0.16039 Eigenvalues --- 0.16245 0.17098 0.17424 0.18981 0.20685 Eigenvalues --- 0.21315 0.22206 0.26412 0.27470 0.30231 Eigenvalues --- 0.32860 0.32929 0.33272 0.33393 0.34021 Eigenvalues --- 0.34078 0.34170 0.34257 0.34346 0.35037 Eigenvalues --- 0.35366 0.35683 0.37254 0.39131 0.41422 Eigenvalues --- 0.43521 0.51503 0.51900 0.52291 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.67654896D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.97276 -0.85865 -0.11594 0.00443 -0.00259 Iteration 1 RMS(Cart)= 0.00142103 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000259 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 2.05848 0.00000 0.00004 -0.00002 0.00002 2.05850 R2 2.05833 0.00000 0.00002 -0.00001 0.00001 2.05834 R3 2.05587 0.00000 0.00002 0.00000 0.00002 2.05589 R4 2.86517 0.00001 0.00008 0.00002 0.00009 2.86526 R5 2.06607 0.00001 0.00006 -0.00001 0.00005 2.06612 R6 2.92627 -0.00001 0.00012 -0.00005 0.00007 2.92633 R7 2.68976 -0.00003 0.00001 -0.00011 -0.00010 2.68966 R8 2.08111 0.00000 0.00008 -0.00001 0.00007 2.08118 R9 2.80959 -0.00001 0.00001 0.00000 0.00000 2.80959 R10 2.68783 0.00001 0.00004 0.00000 0.00004 2.68787 R11 2.04066 0.00000 0.00003 -0.00001 0.00002 2.04068 R12 2.80466 -0.00001 0.00008 -0.00005 0.00004 2.80469 R13 1.83201 0.00001 0.00005 -0.00002 0.00003 1.83205 R14 2.07131 0.00001 0.00006 0.00003 0.00009 2.07140 R15 2.05622 0.00000 0.00002 -0.00002 0.00000 2.05622 R16 2.07055 0.00000 0.00000 -0.00003 -0.00003 2.07052 R17 2.68183 -0.00001 -0.00003 -0.00002 -0.00005 2.68177 R18 1.82462 0.00001 0.00003 -0.00001 0.00002 1.82464 R19 2.69848 -0.00001 0.00002 -0.00004 -0.00002 2.69846 A1 1.89064 0.00000 -0.00002 0.00002 0.00000 1.89064 A2 1.90300 0.00000 -0.00003 0.00000 -0.00003 1.90297 A3 1.93361 0.00000 0.00002 0.00001 0.00002 1.93363 A4 1.89553 0.00000 -0.00002 -0.00001 -0.00003 1.89550 A5 1.91601 0.00000 0.00003 -0.00001 0.00002 1.91603 A6 1.92430 0.00000 0.00002 -0.00001 0.00001 1.92431 A7 1.92622 0.00000 -0.00006 -0.00003 -0.00009 1.92612 A8 1.95436 -0.00001 -0.00003 -0.00004 -0.00007 1.95428 A9 1.82865 0.00000 -0.00003 0.00001 -0.00002 1.82863 A10 1.89837 0.00000 0.00003 -0.00003 -0.00001 1.89837 A11 1.89516 0.00000 0.00009 0.00003 0.00013 1.89529 A12 1.95982 0.00001 0.00001 0.00006 0.00007 1.95989 A13 1.83657 -0.00001 -0.00001 -0.00007 -0.00008 1.83649 A14 2.02565 0.00001 0.00012 0.00014 0.00026 2.02591 A15 1.94638 0.00001 -0.00005 0.00000 -0.00005 1.94633 A16 1.89937 0.00000 -0.00015 0.00008 -0.00007 1.89930 A17 1.76874 0.00000 0.00012 -0.00010 0.00003 1.76877 A18 1.96339 -0.00001 -0.00004 -0.00007 -0.00011 1.96327 A19 2.04436 -0.00002 0.00000 -0.00011 -0.00011 2.04425 A20 2.11625 0.00003 -0.00003 0.00010 0.00007 2.11632 A21 2.10999 -0.00001 0.00001 -0.00006 -0.00005 2.10994 A22 1.95177 0.00000 0.00000 0.00001 0.00001 1.95178 A23 1.94255 -0.00001 0.00002 -0.00004 -0.00002 1.94254 A24 1.94843 0.00000 0.00007 -0.00001 0.00005 1.94848 A25 1.88212 0.00000 -0.00005 -0.00004 -0.00009 1.88203 A26 1.85651 0.00000 0.00000 0.00002 0.00003 1.85653 A27 1.87820 0.00001 -0.00004 0.00006 0.00002 1.87822 A28 1.91541 0.00001 0.00004 0.00002 0.00007 1.91548 A29 1.78168 0.00001 0.00001 0.00005 0.00006 1.78173 A30 1.91393 -0.00001 0.00004 -0.00010 -0.00006 1.91387 A31 1.76827 0.00000 0.00007 0.00001 0.00008 1.76836 D1 -3.10033 0.00000 -0.00015 0.00032 0.00017 -3.10016 D2 -0.98282 0.00000 -0.00019 0.00023 0.00004 -0.98278 D3 1.14589 0.00000 -0.00022 0.00029 0.00007 1.14596 D4 -1.01294 0.00001 -0.00015 0.00035 0.00019 -1.01275 D5 1.10457 0.00000 -0.00019 0.00026 0.00007 1.10464 D6 -3.04991 0.00001 -0.00022 0.00032 0.00010 -3.04981 D7 1.07466 0.00000 -0.00014 0.00032 0.00018 1.07484 D8 -3.09101 0.00000 -0.00018 0.00023 0.00005 -3.09096 D9 -0.96231 0.00000 -0.00021 0.00029 0.00009 -0.96222 D10 -0.80556 0.00000 -0.00027 0.00007 -0.00020 -0.80576 D11 -2.90622 0.00000 -0.00014 -0.00006 -0.00021 -2.90642 D12 1.09775 0.00000 -0.00015 -0.00008 -0.00023 1.09752 D13 1.32793 0.00000 -0.00036 -0.00002 -0.00037 1.32755 D14 -0.77274 -0.00001 -0.00023 -0.00015 -0.00038 -0.77311 D15 -3.05195 0.00000 -0.00024 -0.00017 -0.00040 -3.05236 D16 -2.85729 0.00001 -0.00022 0.00004 -0.00018 -2.85747 D17 1.32523 0.00000 -0.00009 -0.00009 -0.00018 1.32505 D18 -0.95399 0.00000 -0.00010 -0.00011 -0.00021 -0.95419 D19 2.95869 0.00000 0.00042 -0.00006 0.00036 2.95905 D20 0.90046 0.00000 0.00047 -0.00005 0.00042 0.90088 D21 -1.19936 -0.00001 0.00037 -0.00007 0.00030 -1.19907 D22 -2.43114 -0.00001 0.00028 -0.00072 -0.00044 -2.43158 D23 0.87880 -0.00001 0.00037 -0.00022 0.00014 0.87894 D24 1.78555 -0.00001 0.00032 -0.00077 -0.00045 1.78510 D25 -1.18770 -0.00001 0.00041 -0.00028 0.00013 -1.18757 D26 -0.16001 0.00000 0.00028 -0.00066 -0.00038 -0.16039 D27 -3.13326 0.00000 0.00037 -0.00017 0.00020 -3.13306 D28 1.32477 0.00000 0.00007 -0.00001 0.00006 1.32483 D29 -3.01179 0.00000 0.00010 -0.00014 -0.00004 -3.01183 D30 -0.98620 -0.00001 -0.00002 -0.00013 -0.00016 -0.98636 D31 0.74229 0.00001 0.00232 0.00176 0.00408 0.74637 D32 2.84866 0.00000 0.00227 0.00169 0.00396 2.85262 D33 -1.33545 0.00001 0.00228 0.00173 0.00401 -1.33144 D34 -2.22465 0.00001 0.00242 0.00227 0.00469 -2.21996 D35 -0.11828 0.00001 0.00237 0.00221 0.00457 -0.11371 D36 1.98079 0.00001 0.00237 0.00225 0.00462 1.98541 D37 1.43526 0.00000 -0.00069 0.00004 -0.00065 1.43461 D38 -1.56506 0.00000 0.00011 -0.00014 -0.00003 -1.56509 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.006795 0.001800 NO RMS Displacement 0.001421 0.001200 NO Predicted change in Energy=-1.052496D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829261 -1.332997 -0.895916 2 1 0 -2.411800 -0.456572 -1.177207 3 1 0 -1.535150 -1.855100 -1.805487 4 1 0 -2.452356 -1.997030 -0.300599 5 6 0 -0.594584 -0.930087 -0.113489 6 1 0 0.006350 -1.810745 0.128828 7 6 0 0.286158 0.073760 -0.897447 8 1 0 0.360987 -0.340543 -1.915114 9 6 0 1.657582 0.293078 -0.366799 10 1 0 0.339039 0.662943 1.720028 11 1 0 2.030811 1.306407 -0.370615 12 6 0 2.553678 -0.847824 -0.053519 13 1 0 2.514345 -1.621792 -0.828723 14 1 0 3.587991 -0.523546 0.041401 15 1 0 2.271995 -1.336799 0.885657 16 8 0 -1.097064 -0.376346 1.097583 17 8 0 -0.031580 -0.183007 2.014810 18 1 0 -1.267736 1.753443 0.456490 19 8 0 -0.404046 1.293175 -1.141889 20 8 0 -0.447665 2.068937 0.056180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089310 0.000000 3 H 1.089226 1.766106 0.000000 4 H 1.087930 1.772878 1.768078 0.000000 5 C 1.516230 2.158236 2.145500 2.150510 0.000000 6 H 2.155879 3.063815 2.473816 2.502868 1.093343 7 C 2.540466 2.763783 2.803961 3.484804 1.548550 8 H 2.611688 2.871640 2.429246 3.642185 2.122859 9 C 3.883576 4.216469 4.108288 4.705377 2.575374 10 H 3.940617 4.149023 4.720421 4.353191 2.602149 11 H 4.705586 4.847213 4.976952 5.569235 3.458427 12 C 4.489452 5.106047 4.560977 5.142188 3.149908 13 H 4.353715 5.074060 4.172159 5.008777 3.264270 14 H 5.557013 6.122661 5.606300 6.226870 4.205140 15 H 4.471500 5.193085 4.690974 4.915547 3.062839 16 O 2.329234 2.628618 3.287316 2.533446 1.423309 17 O 3.609219 3.991147 4.432977 3.809456 2.324814 18 H 3.416200 2.976914 4.267274 4.005316 2.824772 19 O 2.998086 2.663445 3.410483 3.965955 2.456991 20 O 3.793211 3.428887 4.477331 4.547325 3.007410 6 7 8 9 10 6 H 0.000000 7 C 2.163999 0.000000 8 H 2.542629 1.101313 0.000000 9 C 2.719979 1.486772 2.116580 0.000000 10 H 2.960021 2.683488 3.771169 2.496037 0.000000 11 H 3.750269 2.200178 2.808243 1.079884 2.765307 12 C 2.729349 2.589049 2.920747 1.484179 3.214421 13 H 2.691216 2.800792 2.731080 2.148055 4.055625 14 H 3.806924 3.484294 3.778226 2.135411 3.844636 15 H 2.435274 3.018722 3.533949 2.145378 2.903697 16 O 2.052683 2.469017 3.347168 3.190708 1.878816 17 O 2.491565 2.940770 3.952623 2.958376 0.969477 18 H 3.799222 2.658772 3.558373 3.371640 2.316774 19 O 3.378974 1.422359 1.962698 2.418939 3.023232 20 O 3.906833 2.329943 3.216444 2.786513 2.316055 11 12 13 14 15 11 H 0.000000 12 C 2.239341 0.000000 13 H 3.003001 1.096136 0.000000 14 H 2.437887 1.088103 1.765212 0.000000 15 H 2.936481 1.095670 1.754722 1.762383 0.000000 16 O 3.843288 3.856843 4.278324 4.804885 3.509692 17 O 3.487415 3.376910 4.078911 4.136617 2.812949 18 H 3.429920 4.650795 5.229543 5.379131 4.718418 19 O 2.554127 3.810059 4.136678 4.542797 4.264844 20 O 2.628013 4.186596 4.814358 4.796635 4.436623 16 17 18 19 20 16 O 0.000000 17 O 1.419134 0.000000 18 H 2.230724 2.776018 0.000000 19 O 2.877987 3.504653 1.874200 0.000000 20 O 2.735991 3.013405 0.965557 1.427964 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 6 0 -1.865698 -1.110716 -1.086985 2 1 0 -2.460339 -0.199294 -1.135035 3 1 0 -1.610990 -1.407449 -2.103590 4 1 0 -2.462069 -1.899948 -0.634165 5 6 0 -0.598500 -0.884897 -0.285631 6 1 0 0.012833 -1.791320 -0.277225 7 6 0 0.246925 0.281000 -0.854794 8 1 0 0.277818 0.111668 -1.942573 9 6 0 1.639933 0.387231 -0.346133 10 1 0 0.412832 0.255371 1.823438 11 1 0 2.012111 1.378325 -0.133142 12 6 0 2.549361 -0.785672 -0.340812 13 1 0 2.476893 -1.361824 -1.270496 14 1 0 3.586643 -0.480977 -0.217626 15 1 0 2.308885 -1.479722 0.472181 16 8 0 -1.048337 -0.628621 1.040181 17 8 0 0.055778 -0.639439 1.931671 18 1 0 -1.247745 1.589493 0.912372 19 8 0 -0.453864 1.516704 -0.783823 20 8 0 -0.445953 1.996857 0.560971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6856732 1.4070822 1.2840047 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 521.0602257985 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 = 521.0473920779 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000223 0.000052 0.000087 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -497.836311245 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000280 0.000013101 -0.000008313 2 1 0.000007246 -0.000004718 0.000002753 3 1 0.000003876 -0.000000438 0.000004366 4 1 0.000006892 0.000003315 0.000001617 5 6 0.000003713 0.000011863 0.000006935 6 1 0.000004204 0.000008474 -0.000004738 7 6 -0.000009378 -0.000023753 -0.000011073 8 1 -0.000014501 0.000014870 0.000010701 9 6 -0.000001070 -0.000030660 0.000041567 10 1 -0.000001160 0.000000368 0.000004782 11 1 0.000001309 -0.000003927 -0.000026613 12 6 0.000004224 0.000013992 0.000009517 13 1 0.000002244 0.000003154 -0.000002079 14 1 -0.000008728 0.000005371 -0.000005084 15 1 -0.000009280 0.000001260 -0.000011288 16 8 0.000004584 -0.000006782 -0.000019956 17 8 0.000005536 -0.000010130 -0.000000178 18 1 -0.000003022 -0.000004910 -0.000002110 19 8 0.000000054 0.000013989 0.000011420 20 8 0.000002976 -0.000004437 -0.000002224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041567 RMS 0.000010907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036537 RMS 0.000008699 Search for a local minimum. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 14 15 DE= -1.91D-07 DEPred=-1.05D-07 R= 1.82D+00 Trust test= 1.82D+00 RLast= 1.07D-02 DXMaxT set to 8.92D-02 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00076 0.00343 0.00585 0.00827 0.01103 Eigenvalues --- 0.01525 0.01781 0.02062 0.04027 0.04604 Eigenvalues --- 0.05179 0.05535 0.05636 0.05746 0.06320 Eigenvalues --- 0.07148 0.07196 0.08106 0.08797 0.15800 Eigenvalues --- 0.15916 0.15961 0.16002 0.16021 0.16031 Eigenvalues --- 0.16331 0.16875 0.17562 0.19061 0.20282 Eigenvalues --- 0.21302 0.22273 0.27031 0.27748 0.30674 Eigenvalues --- 0.32930 0.33070 0.33377 0.33494 0.34067 Eigenvalues --- 0.34145 0.34207 0.34325 0.34383 0.34796 Eigenvalues --- 0.35256 0.35751 0.36747 0.38555 0.42443 Eigenvalues --- 0.42948 0.50573 0.51928 0.53017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.56420474D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.25791 -1.82434 0.30912 0.19750 0.05981 Iteration 1 RMS(Cart)= 0.00147298 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05850 -0.00001 0.00000 -0.00001 -0.00001 2.05848 R2 2.05834 0.00000 0.00000 -0.00002 -0.00001 2.05833 R3 2.05589 0.00000 0.00001 -0.00002 0.00000 2.05589 R4 2.86526 -0.00002 0.00007 -0.00005 0.00002 2.86528 R5 2.06612 -0.00001 0.00004 -0.00003 0.00002 2.06613 R6 2.92633 -0.00004 -0.00003 -0.00005 -0.00007 2.92626 R7 2.68966 -0.00002 -0.00016 0.00001 -0.00016 2.68950 R8 2.08118 -0.00002 0.00004 -0.00002 0.00002 2.08120 R9 2.80959 -0.00001 -0.00003 0.00000 -0.00004 2.80956 R10 2.68787 0.00000 0.00005 0.00003 0.00007 2.68794 R11 2.04068 0.00000 0.00001 -0.00001 0.00000 2.04069 R12 2.80469 -0.00003 -0.00003 0.00000 -0.00003 2.80466 R13 1.83205 0.00000 0.00002 -0.00001 0.00001 1.83206 R14 2.07140 0.00000 0.00007 0.00001 0.00008 2.07148 R15 2.05622 -0.00001 -0.00001 -0.00003 -0.00004 2.05618 R16 2.07052 -0.00001 -0.00004 -0.00003 -0.00007 2.07044 R17 2.68177 0.00000 -0.00004 -0.00001 -0.00004 2.68173 R18 1.82464 0.00000 0.00001 -0.00002 -0.00001 1.82462 R19 2.69846 -0.00001 -0.00003 0.00001 -0.00002 2.69844 A1 1.89064 0.00000 0.00004 0.00002 0.00005 1.89070 A2 1.90297 0.00001 -0.00001 0.00002 0.00001 1.90298 A3 1.93363 0.00000 0.00002 -0.00002 0.00001 1.93364 A4 1.89550 0.00001 -0.00003 0.00001 -0.00002 1.89548 A5 1.91603 -0.00001 0.00000 -0.00002 -0.00002 1.91601 A6 1.92431 -0.00001 -0.00002 -0.00002 -0.00004 1.92428 A7 1.92612 0.00001 -0.00007 -0.00001 -0.00008 1.92605 A8 1.95428 -0.00001 -0.00011 0.00001 -0.00010 1.95418 A9 1.82863 0.00000 0.00001 0.00000 0.00001 1.82865 A10 1.89837 0.00000 -0.00006 0.00000 -0.00006 1.89831 A11 1.89529 0.00000 0.00011 -0.00001 0.00010 1.89539 A12 1.95989 0.00001 0.00013 0.00000 0.00013 1.96002 A13 1.83649 0.00000 -0.00011 0.00002 -0.00009 1.83641 A14 2.02591 -0.00002 0.00021 -0.00002 0.00019 2.02610 A15 1.94633 0.00001 0.00000 0.00002 0.00002 1.94635 A16 1.89930 0.00001 0.00004 -0.00001 0.00003 1.89932 A17 1.76877 -0.00001 -0.00004 0.00000 -0.00004 1.76873 A18 1.96327 0.00000 -0.00013 0.00000 -0.00014 1.96314 A19 2.04425 -0.00002 -0.00015 -0.00014 -0.00030 2.04396 A20 2.11632 0.00002 0.00016 0.00001 0.00017 2.11649 A21 2.10994 0.00000 -0.00008 -0.00003 -0.00011 2.10983 A22 1.95178 0.00000 0.00002 0.00000 0.00002 1.95180 A23 1.94254 -0.00001 -0.00005 -0.00001 -0.00006 1.94248 A24 1.94848 -0.00001 0.00000 0.00001 0.00001 1.94849 A25 1.88203 0.00000 -0.00007 -0.00003 -0.00009 1.88193 A26 1.85653 0.00000 0.00003 -0.00001 0.00001 1.85655 A27 1.87822 0.00001 0.00008 0.00004 0.00011 1.87833 A28 1.91548 0.00000 0.00005 -0.00005 0.00000 1.91548 A29 1.78173 0.00000 0.00009 -0.00015 -0.00006 1.78168 A30 1.91387 0.00000 -0.00008 0.00010 0.00002 1.91389 A31 1.76836 -0.00001 0.00007 -0.00010 -0.00004 1.76832 D1 -3.10016 0.00000 0.00053 0.00009 0.00063 -3.09953 D2 -0.98278 0.00000 0.00033 0.00010 0.00043 -0.98235 D3 1.14596 0.00000 0.00043 0.00010 0.00054 1.14650 D4 -1.01275 0.00000 0.00059 0.00009 0.00069 -1.01206 D5 1.10464 0.00000 0.00039 0.00010 0.00049 1.10513 D6 -3.04981 0.00000 0.00049 0.00011 0.00060 -3.04921 D7 1.07484 0.00000 0.00054 0.00009 0.00063 1.07547 D8 -3.09096 0.00000 0.00034 0.00009 0.00044 -3.09053 D9 -0.96222 0.00000 0.00044 0.00010 0.00054 -0.96168 D10 -0.80576 0.00000 0.00010 0.00000 0.00010 -0.80566 D11 -2.90642 0.00000 0.00000 0.00001 0.00001 -2.90641 D12 1.09752 0.00000 0.00000 0.00002 0.00002 1.09754 D13 1.32755 0.00000 -0.00010 0.00000 -0.00010 1.32745 D14 -0.77311 0.00000 -0.00020 0.00001 -0.00019 -0.77330 D15 -3.05236 0.00000 -0.00021 0.00002 -0.00019 -3.05254 D16 -2.85747 0.00000 0.00007 -0.00001 0.00007 -2.85740 D17 1.32505 0.00000 -0.00002 0.00000 -0.00002 1.32503 D18 -0.95419 0.00000 -0.00003 0.00001 -0.00002 -0.95421 D19 2.95905 0.00000 0.00028 0.00006 0.00034 2.95939 D20 0.90088 -0.00001 0.00031 0.00007 0.00037 0.90125 D21 -1.19907 -0.00001 0.00023 0.00007 0.00030 -1.19877 D22 -2.43158 -0.00001 -0.00102 -0.00122 -0.00224 -2.43382 D23 0.87894 -0.00001 -0.00055 -0.00010 -0.00065 0.87829 D24 1.78510 -0.00001 -0.00105 -0.00123 -0.00228 1.78282 D25 -1.18757 0.00000 -0.00058 -0.00010 -0.00068 -1.18825 D26 -0.16039 -0.00001 -0.00095 -0.00122 -0.00217 -0.16256 D27 -3.13306 0.00000 -0.00048 -0.00010 -0.00058 -3.13363 D28 1.32483 -0.00001 -0.00008 -0.00012 -0.00019 1.32463 D29 -3.01183 -0.00001 -0.00022 -0.00009 -0.00031 -3.01213 D30 -0.98636 0.00000 -0.00026 -0.00010 -0.00035 -0.98671 D31 0.74637 0.00000 0.00330 0.00110 0.00440 0.75077 D32 2.85262 0.00000 0.00319 0.00106 0.00425 2.85687 D33 -1.33144 0.00000 0.00325 0.00111 0.00436 -1.32708 D34 -2.21996 0.00001 0.00379 0.00228 0.00607 -2.21389 D35 -0.11371 0.00000 0.00368 0.00224 0.00592 -0.10779 D36 1.98541 0.00001 0.00374 0.00229 0.00603 1.99144 D37 1.43461 0.00001 -0.00021 0.00024 0.00003 1.43463 D38 -1.56509 0.00000 -0.00036 0.00018 -0.00018 -1.56527 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007414 0.001800 NO RMS Displacement 0.001473 0.001200 NO Predicted change in Energy=-7.276061D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829425 -1.332851 -0.895637 2 1 0 -2.411660 -0.456320 -1.177192 3 1 0 -1.535462 -1.855366 -1.805011 4 1 0 -2.452732 -1.996491 -0.300106 5 6 0 -0.594614 -0.930136 -0.113301 6 1 0 0.006287 -1.810915 0.128694 7 6 0 0.286049 0.073622 -0.897386 8 1 0 0.360523 -0.340701 -1.915081 9 6 0 1.657624 0.292995 -0.367205 10 1 0 0.339121 0.663029 1.719897 11 1 0 2.031366 1.306125 -0.373296 12 6 0 2.553719 -0.847719 -0.053326 13 1 0 2.517524 -1.620253 -0.830170 14 1 0 3.587427 -0.522692 0.045325 15 1 0 2.269548 -1.338733 0.883989 16 8 0 -1.096855 -0.376570 1.097850 17 8 0 -0.031184 -0.183028 2.014781 18 1 0 -1.267823 1.753421 0.456611 19 8 0 -0.404091 1.293144 -1.141697 20 8 0 -0.447649 2.068795 0.056435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089302 0.000000 3 H 1.089219 1.766128 0.000000 4 H 1.087928 1.772877 1.768061 0.000000 5 C 1.516240 2.158245 2.145490 2.150490 0.000000 6 H 2.155838 3.063778 2.473496 2.503015 1.093351 7 C 2.540354 2.763470 2.804047 3.484685 1.548511 8 H 2.611417 2.871037 2.429215 3.642003 2.122765 9 C 3.883571 4.216234 4.108350 4.705451 2.575479 10 H 3.940450 4.148839 4.720313 4.352918 2.602047 11 H 4.705607 4.846952 4.976655 5.569539 3.458936 12 C 4.489631 5.106002 4.561267 5.142482 3.149983 13 H 4.356931 5.076616 4.175200 5.012581 3.267349 14 H 5.557342 6.122744 5.607473 6.226951 4.204836 15 H 4.468632 5.190455 4.687829 4.912703 3.060223 16 O 2.329189 2.628857 3.287221 2.533145 1.423225 17 O 3.609196 3.991246 4.432875 3.809362 2.324728 18 H 3.415999 2.976682 4.267307 4.004806 2.824799 19 O 2.997995 2.663122 3.410733 3.965716 2.457004 20 O 3.793012 3.428612 4.477427 4.546870 3.007323 6 7 8 9 10 6 H 0.000000 7 C 2.163929 0.000000 8 H 2.542445 1.101323 0.000000 9 C 2.720159 1.486753 2.116592 0.000000 10 H 2.960254 2.683354 3.771073 2.496271 0.000000 11 H 3.750851 2.199970 2.807286 1.079886 2.767440 12 C 2.729521 2.589138 2.921182 1.484161 3.214206 13 H 2.694825 2.802359 2.732570 2.148088 4.057296 14 H 3.806709 3.484737 3.780108 2.135337 3.842085 15 H 2.432237 3.017004 3.532030 2.145338 2.903848 16 O 2.052689 2.469021 3.347087 3.190903 1.878759 17 O 2.491736 2.940617 3.952482 2.958468 0.969482 18 H 3.799392 2.658862 3.558340 3.371907 2.316704 19 O 3.378977 1.422397 1.962705 2.418844 3.022933 20 O 3.906844 2.329978 3.216471 2.786595 2.315662 11 12 13 14 15 11 H 0.000000 12 C 2.239259 0.000000 13 H 3.001462 1.096178 0.000000 14 H 2.437446 1.088084 1.765169 0.000000 15 H 2.938158 1.095631 1.754733 1.762409 0.000000 16 O 3.844672 3.856666 4.281092 4.803297 3.507728 17 O 3.489213 3.376478 4.081088 4.133821 2.812065 18 H 3.431248 4.650822 5.231284 5.378038 4.717739 19 O 2.553832 3.810051 4.137725 4.542961 4.263628 20 O 2.629040 4.186443 4.815329 4.795598 4.436130 16 17 18 19 20 16 O 0.000000 17 O 1.419111 0.000000 18 H 2.230982 2.776149 0.000000 19 O 2.878096 3.504497 1.874159 0.000000 20 O 2.736023 3.013182 0.965550 1.427953 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 6 0 -1.865921 -1.109952 -1.087342 2 1 0 -2.460204 -0.198299 -1.135247 3 1 0 -1.611326 -1.406684 -2.103968 4 1 0 -2.462570 -1.899017 -0.634604 5 6 0 -0.598614 -0.884756 -0.285965 6 1 0 0.012608 -1.791269 -0.278286 7 6 0 0.246834 0.281285 -0.854695 8 1 0 0.277410 0.112432 -1.942567 9 6 0 1.639957 0.387347 -0.346369 10 1 0 0.412798 0.254682 1.823389 11 1 0 2.012608 1.378653 -0.135187 12 6 0 2.549327 -0.785576 -0.340918 13 1 0 2.479926 -1.359492 -1.272266 14 1 0 3.586182 -0.481143 -0.213719 15 1 0 2.306200 -1.481564 0.469574 16 8 0 -1.048253 -0.629242 1.039971 17 8 0 0.055994 -0.640277 1.931257 18 1 0 -1.247802 1.589173 0.913084 19 8 0 -0.453802 1.517080 -0.783041 20 8 0 -0.445856 1.996494 0.562005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6857885 1.4070992 1.2839977 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 521.0647504180 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 = 521.0519174449 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000236 -0.000013 0.000023 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -497.836311448 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001061 0.000007049 0.000002554 2 1 0.000003874 -0.000002431 0.000000737 3 1 0.000002730 0.000000791 -0.000000888 4 1 0.000004328 0.000001126 0.000000976 5 6 0.000015586 -0.000014086 -0.000033326 6 1 0.000000307 0.000011049 0.000001792 7 6 -0.000021960 -0.000013039 -0.000019808 8 1 -0.000011110 0.000021040 0.000007995 9 6 0.000001306 -0.000016788 0.000059035 10 1 0.000005754 -0.000001040 0.000009611 11 1 0.000003736 0.000001060 -0.000025979 12 6 0.000006100 0.000006286 0.000001444 13 1 -0.000001232 0.000000709 -0.000001296 14 1 -0.000004528 0.000003786 -0.000005149 15 1 -0.000005895 0.000001359 -0.000006274 16 8 -0.000017898 0.000005376 -0.000001911 17 8 0.000013696 -0.000002560 0.000007557 18 1 -0.000006364 -0.000003285 0.000004763 19 8 0.000001102 -0.000001720 -0.000002559 20 8 0.000009406 -0.000004683 0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059035 RMS 0.000012292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026929 RMS 0.000007802 Search for a local minimum. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 14 15 16 DE= -2.03D-07 DEPred=-7.28D-08 R= 2.79D+00 Trust test= 2.79D+00 RLast= 1.36D-02 DXMaxT set to 8.92D-02 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00046 0.00293 0.00538 0.00809 0.01238 Eigenvalues --- 0.01549 0.01807 0.02027 0.04025 0.04611 Eigenvalues --- 0.05199 0.05547 0.05638 0.05739 0.06374 Eigenvalues --- 0.07153 0.07192 0.08110 0.08797 0.15759 Eigenvalues --- 0.15900 0.15975 0.16003 0.16021 0.16033 Eigenvalues --- 0.16224 0.16832 0.17723 0.19178 0.20251 Eigenvalues --- 0.21304 0.22191 0.26946 0.28137 0.30538 Eigenvalues --- 0.32935 0.33333 0.33381 0.33673 0.33981 Eigenvalues --- 0.34188 0.34267 0.34309 0.34433 0.34728 Eigenvalues --- 0.35503 0.35761 0.36259 0.38300 0.42322 Eigenvalues --- 0.45126 0.50421 0.51994 0.53309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.25504953D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.78301 -0.37396 -0.91847 0.43887 0.07055 Iteration 1 RMS(Cart)= 0.00162318 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05848 0.00000 -0.00002 0.00001 -0.00001 2.05847 R2 2.05833 0.00000 -0.00002 0.00001 -0.00001 2.05832 R3 2.05589 0.00000 -0.00001 0.00000 0.00000 2.05588 R4 2.86528 -0.00001 0.00001 0.00000 0.00001 2.86529 R5 2.06613 -0.00001 0.00000 0.00001 0.00001 2.06614 R6 2.92626 -0.00003 -0.00009 -0.00001 -0.00011 2.92616 R7 2.68950 0.00001 -0.00017 0.00007 -0.00010 2.68941 R8 2.08120 -0.00002 0.00000 0.00001 0.00001 2.08121 R9 2.80956 0.00001 -0.00003 0.00002 -0.00001 2.80955 R10 2.68794 -0.00001 0.00005 -0.00001 0.00004 2.68798 R11 2.04069 0.00000 0.00000 0.00003 0.00003 2.04071 R12 2.80466 -0.00001 -0.00006 0.00003 -0.00002 2.80464 R13 1.83206 0.00000 0.00000 0.00002 0.00001 1.83207 R14 2.07148 0.00000 0.00006 0.00003 0.00009 2.07157 R15 2.05618 0.00000 -0.00004 0.00000 -0.00004 2.05614 R16 2.07044 0.00000 -0.00007 -0.00002 -0.00009 2.07036 R17 2.68173 0.00002 -0.00004 0.00004 0.00000 2.68173 R18 1.82462 0.00001 -0.00002 0.00001 -0.00001 1.82462 R19 2.69844 0.00000 -0.00003 0.00001 -0.00002 2.69842 A1 1.89070 0.00000 0.00006 -0.00001 0.00005 1.89074 A2 1.90298 0.00000 0.00001 0.00000 0.00002 1.90300 A3 1.93364 0.00000 0.00001 0.00001 0.00002 1.93366 A4 1.89548 0.00000 -0.00001 0.00000 -0.00001 1.89547 A5 1.91601 0.00000 -0.00002 0.00000 -0.00002 1.91599 A6 1.92428 -0.00001 -0.00004 -0.00001 -0.00004 1.92423 A7 1.92605 0.00000 -0.00006 0.00000 -0.00007 1.92598 A8 1.95418 0.00000 -0.00009 0.00000 -0.00009 1.95409 A9 1.82865 0.00000 0.00002 -0.00001 0.00001 1.82866 A10 1.89831 0.00000 -0.00006 0.00004 -0.00003 1.89828 A11 1.89539 0.00000 0.00008 0.00000 0.00009 1.89548 A12 1.96002 0.00000 0.00013 -0.00003 0.00009 1.96011 A13 1.83641 0.00000 -0.00010 0.00008 -0.00001 1.83640 A14 2.02610 -0.00002 0.00019 -0.00002 0.00017 2.02627 A15 1.94635 0.00001 0.00002 0.00001 0.00003 1.94638 A16 1.89932 0.00001 0.00007 0.00000 0.00007 1.89940 A17 1.76873 -0.00001 -0.00009 -0.00001 -0.00010 1.76863 A18 1.96314 0.00000 -0.00013 -0.00006 -0.00019 1.96294 A19 2.04396 -0.00001 -0.00028 -0.00015 -0.00042 2.04353 A20 2.11649 0.00001 0.00017 -0.00001 0.00016 2.11665 A21 2.10983 0.00000 -0.00011 -0.00004 -0.00015 2.10968 A22 1.95180 0.00000 0.00002 0.00001 0.00003 1.95183 A23 1.94248 -0.00001 -0.00007 0.00000 -0.00007 1.94241 A24 1.94849 -0.00001 -0.00001 0.00001 0.00000 1.94849 A25 1.88193 0.00000 -0.00008 -0.00002 -0.00010 1.88183 A26 1.85655 0.00000 0.00002 -0.00002 0.00000 1.85655 A27 1.87833 0.00001 0.00012 0.00002 0.00014 1.87848 A28 1.91548 0.00000 0.00001 0.00001 0.00001 1.91549 A29 1.78168 0.00002 -0.00002 0.00007 0.00005 1.78172 A30 1.91389 -0.00002 -0.00003 -0.00004 -0.00007 1.91382 A31 1.76832 0.00000 -0.00003 0.00003 0.00000 1.76831 D1 -3.09953 0.00000 0.00065 -0.00003 0.00062 -3.09891 D2 -0.98235 0.00000 0.00046 0.00002 0.00048 -0.98187 D3 1.14650 0.00000 0.00057 -0.00002 0.00055 1.14705 D4 -1.01206 0.00000 0.00070 -0.00003 0.00067 -1.01139 D5 1.10513 0.00000 0.00052 0.00002 0.00053 1.10566 D6 -3.04921 0.00000 0.00063 -0.00003 0.00060 -3.04861 D7 1.07547 0.00000 0.00065 -0.00003 0.00062 1.07609 D8 -3.09053 0.00000 0.00046 0.00001 0.00048 -3.09005 D9 -0.96168 0.00000 0.00057 -0.00003 0.00054 -0.96114 D10 -0.80566 0.00000 0.00014 0.00002 0.00016 -0.80550 D11 -2.90641 0.00000 0.00001 -0.00003 -0.00003 -2.90644 D12 1.09754 0.00000 0.00000 0.00006 0.00006 1.09759 D13 1.32745 0.00000 -0.00004 0.00004 0.00000 1.32745 D14 -0.77330 0.00000 -0.00018 -0.00001 -0.00019 -0.77349 D15 -3.05254 0.00000 -0.00018 0.00008 -0.00010 -3.05265 D16 -2.85740 0.00000 0.00010 0.00005 0.00015 -2.85726 D17 1.32503 -0.00001 -0.00004 0.00000 -0.00004 1.32499 D18 -0.95421 0.00000 -0.00004 0.00009 0.00005 -0.95417 D19 2.95939 -0.00001 0.00020 -0.00010 0.00010 2.95949 D20 0.90125 -0.00001 0.00022 -0.00009 0.00013 0.90138 D21 -1.19877 -0.00001 0.00017 -0.00012 0.00005 -1.19873 D22 -2.43382 -0.00001 -0.00209 -0.00147 -0.00356 -2.43738 D23 0.87829 0.00000 -0.00066 -0.00022 -0.00088 0.87741 D24 1.78282 -0.00001 -0.00215 -0.00156 -0.00371 1.77911 D25 -1.18825 0.00000 -0.00072 -0.00032 -0.00103 -1.18928 D26 -0.16256 -0.00001 -0.00202 -0.00152 -0.00354 -0.16610 D27 -3.13363 0.00000 -0.00059 -0.00027 -0.00086 -3.13449 D28 1.32463 -0.00001 -0.00017 0.00017 0.00000 1.32463 D29 -3.01213 0.00000 -0.00031 0.00026 -0.00005 -3.01218 D30 -0.98671 0.00001 -0.00033 0.00023 -0.00010 -0.98681 D31 0.75077 -0.00001 0.00387 0.00065 0.00452 0.75529 D32 2.85687 -0.00001 0.00374 0.00063 0.00437 2.86124 D33 -1.32708 0.00000 0.00384 0.00067 0.00451 -1.32258 D34 -2.21389 0.00000 0.00537 0.00196 0.00733 -2.20656 D35 -0.10779 0.00000 0.00524 0.00194 0.00718 -0.10062 D36 1.99144 0.00001 0.00534 0.00197 0.00731 1.99875 D37 1.43463 0.00000 0.00014 -0.00042 -0.00029 1.43435 D38 -1.56527 0.00000 -0.00022 -0.00001 -0.00024 -1.56551 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.008087 0.001800 NO RMS Displacement 0.001623 0.001200 NO Predicted change in Energy=-8.873999D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829600 -1.332754 -0.895409 2 1 0 -2.411567 -0.456136 -1.177225 3 1 0 -1.535788 -1.855673 -1.804594 4 1 0 -2.453083 -1.996019 -0.299647 5 6 0 -0.594656 -0.930201 -0.113195 6 1 0 0.006242 -1.811076 0.128481 7 6 0 0.285854 0.073531 -0.897377 8 1 0 0.359966 -0.340669 -1.915156 9 6 0 1.657572 0.293020 -0.367626 10 1 0 0.339576 0.662652 1.719841 11 1 0 2.032135 1.305835 -0.377172 12 6 0 2.553618 -0.847479 -0.052887 13 1 0 2.520683 -1.618665 -0.831284 14 1 0 3.586692 -0.521698 0.049604 15 1 0 2.266806 -1.340429 0.882552 16 8 0 -1.096666 -0.376818 1.098074 17 8 0 -0.030836 -0.183328 2.014833 18 1 0 -1.267618 1.753467 0.457020 19 8 0 -0.404238 1.293154 -1.141448 20 8 0 -0.447401 2.068642 0.056788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089296 0.000000 3 H 1.089215 1.766150 0.000000 4 H 1.087926 1.772881 1.768048 0.000000 5 C 1.516244 2.158255 2.145475 2.150462 0.000000 6 H 2.155797 3.063745 2.473181 2.503154 1.093356 7 C 2.540234 2.763139 2.804149 3.484550 1.548456 8 H 2.611191 2.870413 2.429268 3.641881 2.122714 9 C 3.883564 4.215990 4.108443 4.705508 2.575564 10 H 3.940369 4.148911 4.720233 4.352678 2.601920 11 H 4.705712 4.846763 4.976218 5.570048 3.459707 12 C 4.489759 5.105912 4.561597 5.142673 3.149937 13 H 4.360141 5.079197 4.178333 5.016312 3.270317 14 H 5.557615 6.122787 5.608685 6.226916 4.204408 15 H 4.465618 5.187661 4.684651 4.909658 3.057411 16 O 2.329159 2.629114 3.287146 2.532845 1.423172 17 O 3.609189 3.991433 4.432792 3.809192 2.324696 18 H 3.416087 2.976864 4.267635 4.004561 2.824906 19 O 2.997931 2.662830 3.411053 3.965482 2.457004 20 O 3.792974 3.428592 4.477676 4.546568 3.007264 6 7 8 9 10 6 H 0.000000 7 C 2.163865 0.000000 8 H 2.542375 1.101330 0.000000 9 C 2.720337 1.486749 2.116646 0.000000 10 H 2.960215 2.683240 3.770978 2.496249 0.000000 11 H 3.751675 2.199701 2.805801 1.079899 2.770542 12 C 2.729567 2.589243 2.921816 1.484149 3.213260 13 H 2.698256 2.803990 2.734365 2.148134 4.058309 14 H 3.806355 3.485198 3.782171 2.135264 3.838768 15 H 2.429049 3.015228 3.530259 2.145290 2.903034 16 O 2.052709 2.469008 3.347035 3.191048 1.878799 17 O 2.491839 2.940618 3.952505 2.958672 0.969489 18 H 3.799556 2.658919 3.558322 3.371895 2.316822 19 O 3.378973 1.422420 1.962654 2.418704 3.022874 20 O 3.906808 2.329928 3.216393 2.786372 2.315575 11 12 13 14 15 11 H 0.000000 12 C 2.239167 0.000000 13 H 2.999599 1.096227 0.000000 14 H 2.436937 1.088063 1.765127 0.000000 15 H 2.940185 1.095585 1.754737 1.762448 0.000000 16 O 3.846696 3.856268 4.283670 4.801471 3.505416 17 O 3.492155 3.375791 4.082992 4.130754 2.810712 18 H 3.432874 4.650459 5.232803 5.376494 4.716505 19 O 2.553467 3.810012 4.138847 4.543107 4.262255 20 O 2.630265 4.185918 4.816060 4.794145 4.435152 16 17 18 19 20 16 O 0.000000 17 O 1.419112 0.000000 18 H 2.231208 2.776254 0.000000 19 O 2.878146 3.504503 1.874143 0.000000 20 O 2.736074 3.013111 0.965545 1.427941 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 6 0 -1.866511 -1.108414 -1.087953 2 1 0 -2.460301 -0.196416 -1.135265 3 1 0 -1.612234 -1.404780 -2.104761 4 1 0 -2.463490 -1.897399 -0.635515 5 6 0 -0.598938 -0.884366 -0.286667 6 1 0 0.012029 -1.791066 -0.280156 7 6 0 0.246604 0.281934 -0.854574 8 1 0 0.276665 0.114140 -1.942632 9 6 0 1.639927 0.387409 -0.346690 10 1 0 0.413467 0.252738 1.823314 11 1 0 2.013532 1.378932 -0.138161 12 6 0 2.548978 -0.785748 -0.341444 13 1 0 2.482525 -1.357146 -1.274613 14 1 0 3.585459 -0.481854 -0.210152 15 1 0 2.303027 -1.483845 0.466315 16 8 0 -1.048147 -0.630071 1.039593 17 8 0 0.056335 -0.642170 1.930577 18 1 0 -1.247100 1.588746 0.914872 19 8 0 -0.453642 1.517896 -0.781541 20 8 0 -0.445039 1.995978 0.563962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6858581 1.4071879 1.2840078 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 521.0699460528 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 = 521.0571137979 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000454 -0.000078 0.000122 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -497.836311655 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000904 0.000000023 0.000009824 2 1 0.000001276 -0.000000626 0.000000073 3 1 0.000001113 0.000002441 -0.000004922 4 1 0.000001513 -0.000000819 -0.000000366 5 6 0.000021292 -0.000031569 -0.000060591 6 1 -0.000004344 0.000012940 0.000008273 7 6 -0.000028503 -0.000003564 -0.000026002 8 1 -0.000002814 0.000017597 0.000005091 9 6 0.000005528 -0.000003962 0.000061181 10 1 0.000002652 0.000001077 0.000003284 11 1 0.000005288 0.000001178 -0.000020968 12 6 0.000008102 -0.000002113 -0.000005059 13 1 -0.000003560 -0.000000571 -0.000000159 14 1 -0.000000046 0.000001736 -0.000004463 15 1 -0.000002004 0.000000569 -0.000002079 16 8 -0.000019280 0.000020426 0.000015296 17 8 0.000014426 -0.000005585 0.000011571 18 1 -0.000007571 -0.000003979 0.000007889 19 8 -0.000000756 -0.000011391 -0.000001845 20 8 0.000006783 0.000006191 0.000003972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061181 RMS 0.000015021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034058 RMS 0.000007711 Search for a local minimum. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.06D-07 DEPred=-8.87D-08 R= 2.32D+00 Trust test= 2.32D+00 RLast= 1.62D-02 DXMaxT set to 8.92D-02 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00036 0.00258 0.00507 0.00784 0.01232 Eigenvalues --- 0.01552 0.01765 0.01960 0.04185 0.04612 Eigenvalues --- 0.05207 0.05599 0.05639 0.05749 0.06384 Eigenvalues --- 0.07156 0.07189 0.08122 0.08803 0.15712 Eigenvalues --- 0.15925 0.15969 0.16002 0.16021 0.16035 Eigenvalues --- 0.16170 0.16946 0.17754 0.19217 0.20682 Eigenvalues --- 0.21445 0.22134 0.26941 0.27920 0.30384 Eigenvalues --- 0.32937 0.33369 0.33413 0.33527 0.34042 Eigenvalues --- 0.34173 0.34270 0.34336 0.34492 0.34974 Eigenvalues --- 0.35507 0.35775 0.37195 0.38230 0.42226 Eigenvalues --- 0.44996 0.50609 0.52339 0.52634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.13257570D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.32386 -1.72082 -0.42545 1.25427 -0.43186 Iteration 1 RMS(Cart)= 0.00114060 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05847 0.00000 -0.00001 0.00001 -0.00001 2.05847 R2 2.05832 0.00000 0.00000 0.00001 0.00001 2.05833 R3 2.05588 0.00000 -0.00001 0.00001 0.00000 2.05588 R4 2.86529 -0.00001 -0.00004 0.00003 -0.00001 2.86527 R5 2.06614 -0.00001 -0.00001 -0.00001 -0.00002 2.06613 R6 2.92616 -0.00002 -0.00013 -0.00001 -0.00014 2.92602 R7 2.68941 0.00003 0.00001 0.00003 0.00004 2.68945 R8 2.08121 -0.00001 -0.00001 0.00001 0.00000 2.08121 R9 2.80955 0.00002 -0.00001 0.00009 0.00008 2.80963 R10 2.68798 -0.00001 0.00002 0.00002 0.00003 2.68802 R11 2.04071 0.00000 0.00003 0.00001 0.00004 2.04075 R12 2.80464 0.00000 -0.00002 0.00004 0.00002 2.80466 R13 1.83207 0.00000 0.00001 0.00002 0.00003 1.83210 R14 2.07157 0.00000 0.00004 0.00002 0.00007 2.07164 R15 2.05614 0.00000 -0.00003 0.00001 -0.00002 2.05612 R16 2.07036 0.00000 -0.00006 -0.00001 -0.00007 2.07029 R17 2.68173 0.00002 0.00005 -0.00003 0.00002 2.68175 R18 1.82462 0.00001 -0.00001 0.00002 0.00002 1.82463 R19 2.69842 0.00001 0.00001 -0.00001 0.00000 2.69842 A1 1.89074 0.00000 0.00003 -0.00002 0.00002 1.89076 A2 1.90300 0.00000 0.00003 -0.00001 0.00002 1.90301 A3 1.93366 0.00000 0.00001 0.00000 0.00001 1.93366 A4 1.89547 0.00000 0.00001 0.00000 0.00000 1.89547 A5 1.91599 0.00000 -0.00003 0.00001 -0.00002 1.91597 A6 1.92423 0.00000 -0.00005 0.00003 -0.00002 1.92421 A7 1.92598 0.00000 0.00000 0.00002 0.00001 1.92599 A8 1.95409 0.00001 -0.00004 0.00006 0.00002 1.95411 A9 1.82866 0.00001 0.00002 0.00000 0.00002 1.82867 A10 1.89828 0.00000 0.00000 0.00005 0.00005 1.89833 A11 1.89548 0.00000 0.00001 -0.00004 -0.00004 1.89544 A12 1.96011 -0.00001 0.00002 -0.00009 -0.00007 1.96004 A13 1.83640 0.00001 0.00008 0.00001 0.00009 1.83649 A14 2.02627 -0.00002 -0.00002 0.00005 0.00003 2.02630 A15 1.94638 0.00000 0.00007 -0.00003 0.00004 1.94642 A16 1.89940 0.00000 0.00009 -0.00007 0.00002 1.89942 A17 1.76863 -0.00001 -0.00008 -0.00004 -0.00012 1.76852 A18 1.96294 0.00001 -0.00013 0.00005 -0.00008 1.96287 A19 2.04353 0.00000 -0.00036 -0.00009 -0.00045 2.04308 A20 2.11665 0.00000 0.00009 0.00000 0.00009 2.11674 A21 2.10968 0.00000 -0.00011 -0.00008 -0.00019 2.10949 A22 1.95183 0.00000 0.00002 0.00000 0.00002 1.95185 A23 1.94241 0.00000 -0.00004 0.00000 -0.00004 1.94237 A24 1.94849 0.00000 -0.00002 0.00000 -0.00002 1.94847 A25 1.88183 0.00000 -0.00004 -0.00002 -0.00006 1.88177 A26 1.85655 0.00000 -0.00002 0.00000 -0.00003 1.85652 A27 1.87848 0.00000 0.00012 0.00002 0.00014 1.87862 A28 1.91549 0.00000 -0.00003 0.00002 -0.00001 1.91548 A29 1.78172 0.00001 0.00005 -0.00007 -0.00002 1.78170 A30 1.91382 0.00000 -0.00003 0.00006 0.00002 1.91384 A31 1.76831 0.00000 -0.00003 0.00002 -0.00001 1.76830 D1 -3.09891 0.00000 0.00041 -0.00021 0.00020 -3.09871 D2 -0.98187 0.00001 0.00038 -0.00009 0.00029 -0.98158 D3 1.14705 0.00000 0.00039 -0.00016 0.00023 1.14728 D4 -1.01139 0.00000 0.00044 -0.00022 0.00022 -1.01117 D5 1.10566 0.00000 0.00041 -0.00010 0.00030 1.10596 D6 -3.04861 0.00000 0.00042 -0.00018 0.00024 -3.04837 D7 1.07609 0.00000 0.00040 -0.00021 0.00019 1.07628 D8 -3.09005 0.00000 0.00037 -0.00009 0.00028 -3.08977 D9 -0.96114 0.00000 0.00038 -0.00016 0.00022 -0.96092 D10 -0.80550 0.00000 0.00025 0.00003 0.00029 -0.80521 D11 -2.90644 0.00000 0.00009 0.00008 0.00017 -2.90626 D12 1.09759 0.00000 0.00024 -0.00002 0.00022 1.09781 D13 1.32745 0.00001 0.00022 0.00013 0.00035 1.32780 D14 -0.77349 0.00001 0.00006 0.00018 0.00024 -0.77325 D15 -3.05265 0.00000 0.00020 0.00008 0.00028 -3.05236 D16 -2.85726 0.00000 0.00024 0.00006 0.00030 -2.85696 D17 1.32499 0.00000 0.00008 0.00010 0.00019 1.32517 D18 -0.95417 -0.00001 0.00023 0.00000 0.00023 -0.95393 D19 2.95949 -0.00001 -0.00007 -0.00004 -0.00011 2.95937 D20 0.90138 -0.00001 -0.00008 -0.00004 -0.00012 0.90126 D21 -1.19873 0.00000 -0.00009 -0.00002 -0.00012 -1.19884 D22 -2.43738 -0.00001 -0.00339 -0.00113 -0.00453 -2.44191 D23 0.87741 0.00000 -0.00096 -0.00004 -0.00100 0.87641 D24 1.77911 -0.00001 -0.00355 -0.00113 -0.00468 1.77443 D25 -1.18928 0.00000 -0.00112 -0.00003 -0.00115 -1.19043 D26 -0.16610 -0.00001 -0.00344 -0.00107 -0.00451 -0.17061 D27 -3.13449 0.00000 -0.00101 0.00002 -0.00099 -3.13548 D28 1.32463 -0.00001 0.00005 0.00001 0.00006 1.32469 D29 -3.01218 0.00000 0.00013 -0.00001 0.00012 -3.01206 D30 -0.98681 0.00001 0.00014 -0.00009 0.00005 -0.98676 D31 0.75529 -0.00001 0.00182 0.00030 0.00212 0.75741 D32 2.86124 -0.00001 0.00175 0.00027 0.00203 2.86326 D33 -1.32258 -0.00001 0.00186 0.00031 0.00216 -1.32042 D34 -2.20656 0.00000 0.00437 0.00144 0.00581 -2.20076 D35 -0.10062 0.00000 0.00430 0.00141 0.00571 -0.09490 D36 1.99875 0.00000 0.00440 0.00144 0.00584 2.00460 D37 1.43435 0.00000 -0.00006 -0.00019 -0.00025 1.43410 D38 -1.56551 0.00000 -0.00032 0.00025 -0.00006 -1.56558 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.007889 0.001800 NO RMS Displacement 0.001141 0.001200 YES Predicted change in Energy=-2.787980D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829574 -1.332829 -0.895432 2 1 0 -2.411532 -0.456231 -1.177320 3 1 0 -1.535764 -1.855844 -1.804568 4 1 0 -2.453040 -1.996037 -0.299588 5 6 0 -0.594617 -0.930227 -0.113274 6 1 0 0.006380 -1.811051 0.128298 7 6 0 0.285666 0.073692 -0.897329 8 1 0 0.359561 -0.340105 -1.915288 9 6 0 1.657523 0.293131 -0.367798 10 1 0 0.339847 0.662280 1.719786 11 1 0 2.033262 1.305487 -0.381347 12 6 0 2.553347 -0.847351 -0.052304 13 1 0 2.521827 -1.618133 -0.831211 14 1 0 3.586175 -0.521364 0.051891 15 1 0 2.265150 -1.340898 0.882352 16 8 0 -1.096580 -0.377001 1.098112 17 8 0 -0.030691 -0.183641 2.014847 18 1 0 -1.267479 1.753429 0.457806 19 8 0 -0.404457 1.293410 -1.140937 20 8 0 -0.447311 2.068638 0.057478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089293 0.000000 3 H 1.089219 1.766161 0.000000 4 H 1.087926 1.772890 1.768053 0.000000 5 C 1.516238 2.158251 2.145460 2.150441 0.000000 6 H 2.155794 3.063736 2.473093 2.503209 1.093346 7 C 2.540186 2.762986 2.804247 3.484477 1.548384 8 H 2.611115 2.870024 2.429400 3.641884 2.122723 9 C 3.883554 4.215932 4.108465 4.705493 2.575563 10 H 3.940331 4.149022 4.720163 4.352555 2.601809 11 H 4.706006 4.847001 4.975693 5.570785 3.460639 12 C 4.489604 5.105747 4.561613 5.142425 3.149645 13 H 4.361217 5.080141 4.179471 5.017443 3.271219 14 H 5.557538 6.122719 5.609058 6.226581 4.203982 15 H 4.464006 5.186159 4.683126 4.907903 3.055846 16 O 2.329185 2.629252 3.287158 2.532750 1.423194 17 O 3.609202 3.991572 4.432769 3.809090 2.324716 18 H 3.416459 2.977431 4.268157 4.004709 2.825046 19 O 2.998059 2.662877 3.411460 3.965478 2.456993 20 O 3.793239 3.428973 4.478114 4.546650 3.007332 6 7 8 9 10 6 H 0.000000 7 C 2.163832 0.000000 8 H 2.542570 1.101330 0.000000 9 C 2.720287 1.486791 2.116700 0.000000 10 H 2.959966 2.683032 3.770799 2.496106 0.000000 11 H 3.752438 2.199465 2.803965 1.079920 2.774190 12 C 2.729171 2.589355 2.922448 1.484161 3.212300 13 H 2.699138 2.804828 2.735685 2.148185 4.058190 14 H 3.805792 3.485465 3.783343 2.135237 3.836864 15 H 2.427279 3.014413 3.529823 2.145259 2.901863 16 O 2.052695 2.468909 3.346981 3.191089 1.878805 17 O 2.491768 2.940591 3.952561 2.958780 0.969506 18 H 3.799580 2.658979 3.558331 3.371903 2.316613 19 O 3.378968 1.422437 1.962578 2.418691 3.022590 20 O 3.906768 2.329962 3.216347 2.786326 2.315325 11 12 13 14 15 11 H 0.000000 12 C 2.239077 0.000000 13 H 2.998103 1.096264 0.000000 14 H 2.436518 1.088052 1.765108 0.000000 15 H 2.941778 1.095550 1.754720 1.762500 0.000000 16 O 3.849087 3.855729 4.284339 4.800376 3.503838 17 O 3.495590 3.375038 4.083279 4.129040 2.809391 18 H 3.435072 4.650051 5.233339 5.375631 4.715355 19 O 2.553351 3.810064 4.139584 4.543280 4.261465 20 O 2.632149 4.185569 4.816412 4.793449 4.434276 16 17 18 19 20 16 O 0.000000 17 O 1.419123 0.000000 18 H 2.231128 2.776015 0.000000 19 O 2.877959 3.504334 1.874141 0.000000 20 O 2.735986 3.012910 0.965554 1.427941 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 6 0 -1.866787 -1.108133 -1.087909 2 1 0 -2.460444 -0.196050 -1.135182 3 1 0 -1.612697 -1.404608 -2.104737 4 1 0 -2.463797 -1.897011 -0.635322 5 6 0 -0.599059 -0.884239 -0.286839 6 1 0 0.011871 -1.790953 -0.280537 7 6 0 0.246354 0.282107 -0.854648 8 1 0 0.276012 0.114778 -1.942789 9 6 0 1.639894 0.387363 -0.347188 10 1 0 0.414043 0.252304 1.822973 11 1 0 2.014673 1.379312 -0.142724 12 6 0 2.548584 -0.786086 -0.341363 13 1 0 2.483307 -1.356917 -1.275003 14 1 0 3.584955 -0.482544 -0.208491 15 1 0 2.301227 -1.484588 0.465568 16 8 0 -1.047990 -0.630103 1.039568 17 8 0 0.056672 -0.642514 1.930342 18 1 0 -1.246551 1.588718 0.915711 19 8 0 -0.453712 1.518154 -0.781001 20 8 0 -0.444534 1.995898 0.564618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6858439 1.4073087 1.2840620 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 521.0739923110 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 = 521.0611606961 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 -0.000074 0.000064 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -497.836311773 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003093 -0.000004785 0.000009517 2 1 -0.000000202 0.000000621 0.000000568 3 1 -0.000000872 0.000004054 -0.000003907 4 1 0.000000686 -0.000000560 -0.000002296 5 6 0.000014172 -0.000022224 -0.000045288 6 1 -0.000006180 0.000006990 0.000005116 7 6 -0.000017232 0.000000107 -0.000012128 8 1 0.000003226 0.000011838 -0.000000748 9 6 -0.000001969 0.000011041 0.000029741 10 1 0.000003641 -0.000005711 0.000006095 11 1 0.000003539 0.000001216 -0.000008189 12 6 0.000004133 -0.000007051 -0.000005029 13 1 -0.000002340 0.000000527 -0.000000347 14 1 -0.000000065 -0.000000238 -0.000001905 15 1 0.000001348 0.000000538 -0.000000527 16 8 -0.000017735 0.000012719 0.000016962 17 8 0.000009662 0.000003966 0.000003286 18 1 -0.000000867 -0.000001402 0.000004388 19 8 0.000000986 -0.000015106 -0.000001839 20 8 0.000002975 0.000003458 0.000006530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045288 RMS 0.000010080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029637 RMS 0.000005534 Search for a local minimum. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.18D-07 DEPred=-2.79D-08 R= 4.25D+00 Trust test= 4.25D+00 RLast= 1.35D-02 DXMaxT set to 8.92D-02 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00035 0.00238 0.00441 0.00728 0.01024 Eigenvalues --- 0.01587 0.01674 0.01940 0.04145 0.04596 Eigenvalues --- 0.05182 0.05611 0.05652 0.05760 0.06364 Eigenvalues --- 0.07154 0.07185 0.08123 0.08856 0.15730 Eigenvalues --- 0.15946 0.15986 0.16004 0.16021 0.16035 Eigenvalues --- 0.16212 0.16945 0.17828 0.19337 0.21135 Eigenvalues --- 0.21287 0.21887 0.26857 0.27347 0.30180 Eigenvalues --- 0.32933 0.33305 0.33371 0.33468 0.34049 Eigenvalues --- 0.34158 0.34254 0.34358 0.34604 0.35032 Eigenvalues --- 0.35235 0.35733 0.36069 0.38208 0.41920 Eigenvalues --- 0.43862 0.50358 0.52233 0.52954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.25710755D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.74355 -0.47077 -1.07660 0.91252 -0.10871 Iteration 1 RMS(Cart)= 0.00060151 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05847 0.00000 0.00001 -0.00001 0.00000 2.05847 R2 2.05833 0.00000 0.00002 -0.00001 0.00001 2.05833 R3 2.05588 0.00000 0.00001 -0.00001 0.00000 2.05588 R4 2.86527 0.00000 -0.00001 -0.00003 -0.00004 2.86523 R5 2.06613 -0.00001 -0.00002 -0.00002 -0.00003 2.06609 R6 2.92602 -0.00001 -0.00006 -0.00002 -0.00008 2.92594 R7 2.68945 0.00003 0.00012 0.00002 0.00014 2.68959 R8 2.08121 0.00000 0.00000 0.00001 0.00000 2.08121 R9 2.80963 0.00001 0.00009 -0.00002 0.00007 2.80970 R10 2.68802 -0.00001 -0.00002 -0.00002 -0.00003 2.68798 R11 2.04075 0.00000 0.00004 -0.00001 0.00003 2.04078 R12 2.80466 0.00001 0.00004 0.00001 0.00005 2.80471 R13 1.83210 0.00000 0.00002 -0.00001 0.00001 1.83211 R14 2.07164 0.00000 0.00002 0.00000 0.00002 2.07166 R15 2.05612 0.00000 0.00000 -0.00001 -0.00001 2.05611 R16 2.07029 0.00000 -0.00002 -0.00001 -0.00003 2.07026 R17 2.68175 0.00002 0.00005 -0.00001 0.00003 2.68179 R18 1.82463 0.00000 0.00002 -0.00001 0.00001 1.82464 R19 2.69842 0.00001 0.00001 0.00000 0.00001 2.69843 A1 1.89076 0.00000 -0.00002 0.00000 -0.00002 1.89074 A2 1.90301 0.00000 0.00001 0.00000 0.00000 1.90302 A3 1.93366 0.00000 0.00000 -0.00002 -0.00002 1.93365 A4 1.89547 0.00000 0.00001 0.00001 0.00002 1.89549 A5 1.91597 0.00000 0.00000 0.00001 0.00001 1.91598 A6 1.92421 0.00000 0.00000 0.00000 0.00001 1.92422 A7 1.92599 0.00000 0.00004 -0.00001 0.00003 1.92602 A8 1.95411 0.00001 0.00006 0.00002 0.00008 1.95419 A9 1.82867 0.00000 0.00000 0.00000 0.00000 1.82867 A10 1.89833 0.00000 0.00008 0.00002 0.00010 1.89843 A11 1.89544 0.00000 -0.00007 -0.00001 -0.00008 1.89536 A12 1.96004 -0.00001 -0.00012 -0.00002 -0.00014 1.95991 A13 1.83649 0.00001 0.00013 0.00005 0.00017 1.83666 A14 2.02630 -0.00001 -0.00006 0.00000 -0.00005 2.02625 A15 1.94642 0.00000 0.00002 -0.00003 -0.00001 1.94642 A16 1.89942 0.00000 0.00001 -0.00003 -0.00003 1.89939 A17 1.76852 0.00000 -0.00008 0.00004 -0.00004 1.76848 A18 1.96287 0.00000 -0.00001 -0.00002 -0.00003 1.96284 A19 2.04308 0.00000 -0.00022 0.00001 -0.00021 2.04287 A20 2.11674 -0.00001 -0.00001 -0.00004 -0.00006 2.11668 A21 2.10949 0.00000 -0.00010 0.00000 -0.00010 2.10939 A22 1.95185 0.00000 0.00000 0.00000 0.00000 1.95185 A23 1.94237 0.00000 0.00000 0.00000 0.00000 1.94237 A24 1.94847 0.00000 -0.00002 0.00001 -0.00001 1.94846 A25 1.88177 0.00000 -0.00001 0.00000 -0.00001 1.88176 A26 1.85652 0.00000 -0.00003 0.00001 -0.00002 1.85650 A27 1.87862 0.00000 0.00005 0.00000 0.00005 1.87866 A28 1.91548 0.00000 0.00000 -0.00002 -0.00002 1.91547 A29 1.78170 0.00001 0.00005 0.00001 0.00006 1.78176 A30 1.91384 -0.00001 -0.00002 0.00003 0.00001 1.91385 A31 1.76830 0.00000 0.00003 -0.00003 0.00000 1.76830 D1 -3.09871 0.00000 -0.00016 -0.00026 -0.00043 -3.09914 D2 -0.98158 0.00000 0.00001 -0.00023 -0.00023 -0.98180 D3 1.14728 0.00000 -0.00010 -0.00024 -0.00034 1.14693 D4 -1.01117 0.00000 -0.00019 -0.00028 -0.00046 -1.01164 D5 1.10596 0.00000 -0.00001 -0.00024 -0.00026 1.10570 D6 -3.04837 0.00000 -0.00012 -0.00025 -0.00038 -3.04875 D7 1.07628 0.00000 -0.00018 -0.00025 -0.00043 1.07585 D8 -3.08977 0.00000 -0.00001 -0.00022 -0.00023 -3.09000 D9 -0.96092 0.00000 -0.00011 -0.00023 -0.00035 -0.96126 D10 -0.80521 0.00000 0.00015 -0.00011 0.00005 -0.80516 D11 -2.90626 0.00000 0.00009 -0.00010 -0.00002 -2.90628 D12 1.09781 0.00000 0.00014 -0.00005 0.00009 1.09790 D13 1.32780 0.00000 0.00031 -0.00010 0.00021 1.32801 D14 -0.77325 0.00000 0.00024 -0.00009 0.00015 -0.77311 D15 -3.05236 0.00000 0.00029 -0.00004 0.00025 -3.05211 D16 -2.85696 0.00000 0.00019 -0.00011 0.00008 -2.85687 D17 1.32517 0.00000 0.00012 -0.00010 0.00002 1.32520 D18 -0.95393 0.00000 0.00018 -0.00005 0.00013 -0.95381 D19 2.95937 -0.00001 -0.00029 -0.00004 -0.00033 2.95904 D20 0.90126 0.00000 -0.00031 -0.00002 -0.00033 0.90093 D21 -1.19884 0.00000 -0.00028 -0.00003 -0.00031 -1.19915 D22 -2.44191 0.00000 -0.00258 -0.00013 -0.00271 -2.44462 D23 0.87641 0.00000 -0.00045 0.00007 -0.00037 0.87604 D24 1.77443 -0.00001 -0.00271 -0.00017 -0.00288 1.77155 D25 -1.19043 0.00000 -0.00058 0.00003 -0.00054 -1.19098 D26 -0.17061 -0.00001 -0.00262 -0.00019 -0.00281 -0.17342 D27 -3.13548 0.00000 -0.00048 0.00001 -0.00047 -3.13595 D28 1.32469 0.00000 0.00020 0.00006 0.00026 1.32496 D29 -3.01206 0.00000 0.00032 0.00012 0.00044 -3.01162 D30 -0.98676 0.00001 0.00028 0.00010 0.00038 -0.98638 D31 0.75741 -0.00001 -0.00028 0.00026 -0.00001 0.75740 D32 2.86326 0.00000 -0.00029 0.00025 -0.00003 2.86323 D33 -1.32042 0.00000 -0.00023 0.00025 0.00002 -1.32040 D34 -2.20076 0.00000 0.00195 0.00048 0.00243 -2.19833 D35 -0.09490 0.00000 0.00194 0.00047 0.00241 -0.09250 D36 2.00460 0.00000 0.00200 0.00046 0.00246 2.00705 D37 1.43410 0.00000 -0.00036 -0.00005 -0.00040 1.43369 D38 -1.56558 0.00000 0.00003 0.00013 0.00016 -1.56542 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004234 0.001800 NO RMS Displacement 0.000602 0.001200 YES Predicted change in Energy=-2.341608D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829540 -1.332941 -0.895527 2 1 0 -2.411734 -0.456406 -1.177122 3 1 0 -1.535716 -1.855633 -1.804849 4 1 0 -2.452777 -1.996451 -0.299784 5 6 0 -0.594608 -0.930235 -0.113426 6 1 0 0.006424 -1.810986 0.128246 7 6 0 0.285560 0.073823 -0.897346 8 1 0 0.359568 -0.339685 -1.915415 9 6 0 1.657405 0.293306 -0.367701 10 1 0 0.340285 0.661756 1.719725 11 1 0 2.033862 1.305376 -0.383587 12 6 0 2.553082 -0.847231 -0.051866 13 1 0 2.521550 -1.618185 -0.830619 14 1 0 3.585935 -0.521341 0.052343 15 1 0 2.264712 -1.340549 0.882840 16 8 0 -1.096605 -0.376975 1.098017 17 8 0 -0.030743 -0.183925 2.014877 18 1 0 -1.267153 1.753387 0.458354 19 8 0 -0.404640 1.293525 -1.140718 20 8 0 -0.447173 2.068728 0.057732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089293 0.000000 3 H 1.089222 1.766149 0.000000 4 H 1.087925 1.772891 1.768065 0.000000 5 C 1.516217 2.158219 2.145451 2.150428 0.000000 6 H 2.155784 3.063717 2.473267 2.503054 1.093328 7 C 2.540204 2.763116 2.804177 3.484481 1.548341 8 H 2.611307 2.870333 2.429491 3.642036 2.122820 9 C 3.883564 4.216055 4.108450 4.705444 2.575514 10 H 3.940368 4.149170 4.720089 4.352662 2.601711 11 H 4.706238 4.847359 4.975324 5.571267 3.461185 12 C 4.489438 5.105716 4.561589 5.142061 3.149385 13 H 4.360912 5.080067 4.179344 5.016852 3.270791 14 H 5.557384 6.122730 5.608993 6.226234 4.203761 15 H 4.463804 5.185971 4.683187 4.907495 3.055587 16 O 2.329224 2.629093 3.287229 2.532933 1.423268 17 O 3.609205 3.991519 4.432816 3.809088 2.324778 18 H 3.416825 2.977924 4.268400 4.005217 2.825080 19 O 2.998130 2.663082 3.411392 3.965599 2.456934 20 O 3.793546 3.429382 4.478252 4.547080 3.007459 6 7 8 9 10 6 H 0.000000 7 C 2.163854 0.000000 8 H 2.542830 1.101331 0.000000 9 C 2.720248 1.486828 2.116714 0.000000 10 H 2.959513 2.682857 3.770609 2.495577 0.000000 11 H 3.752891 2.199371 2.802852 1.079934 2.776036 12 C 2.728869 2.589369 2.922656 1.484187 3.211237 13 H 2.698601 2.804816 2.735965 2.148217 4.057129 14 H 3.805501 3.485485 3.783452 2.135255 3.835900 15 H 2.427053 3.014391 3.530089 2.145263 2.900520 16 O 2.052685 2.468820 3.347029 3.190953 1.878865 17 O 2.491603 2.940667 3.952694 2.958761 0.969511 18 H 3.799438 2.658905 3.558363 3.371534 2.316586 19 O 3.378939 1.422420 1.962535 2.418682 3.022611 20 O 3.906776 2.329960 3.216301 2.786102 2.315573 11 12 13 14 15 11 H 0.000000 12 C 2.239050 0.000000 13 H 2.997480 1.096275 0.000000 14 H 2.436363 1.088048 1.765107 0.000000 15 H 2.942457 1.095534 1.754705 1.762515 0.000000 16 O 3.850361 3.855332 4.283839 4.800047 3.503316 17 O 3.497605 3.374544 4.082663 4.128649 2.808629 18 H 3.436026 4.649487 5.232897 5.375099 4.714520 19 O 2.553366 3.810059 4.139662 4.543327 4.261287 20 O 2.633059 4.185254 4.816202 4.793166 4.433767 16 17 18 19 20 16 O 0.000000 17 O 1.419142 0.000000 18 H 2.230852 2.775726 0.000000 19 O 2.877728 3.504345 1.874148 0.000000 20 O 2.735949 3.013018 0.965559 1.427946 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 6 0 -1.867103 -1.107799 -1.087860 2 1 0 -2.460856 -0.195751 -1.134612 3 1 0 -1.613257 -1.403820 -2.104884 4 1 0 -2.463918 -1.896914 -0.635433 5 6 0 -0.599207 -0.884086 -0.287045 6 1 0 0.011626 -1.790844 -0.280874 7 6 0 0.246157 0.282312 -0.854704 8 1 0 0.275679 0.115427 -1.942918 9 6 0 1.639808 0.387308 -0.347389 10 1 0 0.414922 0.251510 1.822662 11 1 0 2.015393 1.379442 -0.145240 12 6 0 2.548191 -0.786412 -0.341577 13 1 0 2.482634 -1.357314 -1.275168 14 1 0 3.584660 -0.483140 -0.208885 15 1 0 2.300720 -1.484774 0.465421 16 8 0 -1.047865 -0.630037 1.039550 17 8 0 0.056955 -0.643062 1.930149 18 1 0 -1.245739 1.588619 0.916618 19 8 0 -0.453775 1.518382 -0.780524 20 8 0 -0.443931 1.995919 0.565170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6857964 1.4074273 1.2841045 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 521.0769074970 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 = 521.0640759134 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000098 -0.000086 0.000074 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -497.836311828 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000632 -0.000001856 0.000000800 2 1 -0.000000834 0.000000791 0.000000494 3 1 -0.000000812 0.000002688 -0.000001701 4 1 0.000000298 -0.000000149 -0.000002064 5 6 0.000002206 -0.000002991 -0.000008118 6 1 -0.000001379 -0.000000242 0.000000561 7 6 -0.000001577 0.000000619 0.000005623 8 1 0.000001276 0.000003668 -0.000000556 9 6 -0.000000752 0.000003250 -0.000000137 10 1 -0.000000304 -0.000002383 0.000000656 11 1 0.000000465 -0.000000252 0.000001350 12 6 0.000001333 -0.000002456 -0.000000951 13 1 -0.000000335 0.000001399 -0.000001067 14 1 0.000000135 -0.000000166 -0.000000712 15 1 0.000000986 -0.000000290 -0.000001358 16 8 0.000001031 0.000001464 0.000002512 17 8 0.000000248 -0.000001470 0.000000354 18 1 0.000001002 0.000000052 0.000001753 19 8 -0.000002857 -0.000000236 -0.000001299 20 8 -0.000000761 -0.000001440 0.000003862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008118 RMS 0.000001963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003036 RMS 0.000001008 Search for a local minimum. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -5.52D-08 DEPred=-2.34D-08 R= 2.36D+00 Trust test= 2.36D+00 RLast= 6.66D-03 DXMaxT set to 8.92D-02 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00035 0.00265 0.00357 0.00673 0.00961 Eigenvalues --- 0.01556 0.01666 0.01958 0.04021 0.04604 Eigenvalues --- 0.05166 0.05580 0.05642 0.05745 0.06383 Eigenvalues --- 0.07150 0.07189 0.08130 0.08793 0.15745 Eigenvalues --- 0.15936 0.15979 0.16003 0.16022 0.16034 Eigenvalues --- 0.16225 0.17017 0.17815 0.19213 0.20533 Eigenvalues --- 0.21438 0.21909 0.27114 0.27416 0.29948 Eigenvalues --- 0.32916 0.33009 0.33370 0.33508 0.33953 Eigenvalues --- 0.34079 0.34201 0.34326 0.34375 0.34652 Eigenvalues --- 0.35101 0.35641 0.35866 0.38214 0.41876 Eigenvalues --- 0.43069 0.50511 0.52190 0.53461 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.30419487D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.07270 -0.05786 -0.10698 0.07513 0.01701 Iteration 1 RMS(Cart)= 0.00015800 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05847 0.00000 0.00000 0.00000 0.00000 2.05847 R2 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R3 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R4 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R5 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 R6 2.92594 0.00000 0.00000 -0.00001 0.00000 2.92594 R7 2.68959 0.00000 0.00002 0.00000 0.00002 2.68961 R8 2.08121 0.00000 0.00000 0.00000 0.00000 2.08121 R9 2.80970 0.00000 0.00001 0.00000 0.00000 2.80970 R10 2.68798 0.00000 -0.00001 0.00000 0.00000 2.68798 R11 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R12 2.80471 0.00000 0.00001 0.00000 0.00001 2.80472 R13 1.83211 0.00000 0.00000 0.00000 0.00000 1.83211 R14 2.07166 0.00000 -0.00001 0.00000 -0.00001 2.07165 R15 2.05611 0.00000 0.00000 0.00000 0.00000 2.05612 R16 2.07026 0.00000 0.00001 0.00000 0.00000 2.07026 R17 2.68179 0.00000 0.00000 0.00000 0.00000 2.68179 R18 1.82464 0.00000 0.00000 0.00000 0.00000 1.82464 R19 2.69843 0.00000 0.00000 0.00000 0.00000 2.69843 A1 1.89074 0.00000 -0.00001 0.00000 -0.00001 1.89073 A2 1.90302 0.00000 0.00000 0.00000 0.00000 1.90301 A3 1.93365 0.00000 0.00000 0.00000 0.00000 1.93364 A4 1.89549 0.00000 0.00000 0.00000 0.00000 1.89549 A5 1.91598 0.00000 0.00000 0.00000 0.00001 1.91599 A6 1.92422 0.00000 0.00000 0.00000 0.00001 1.92423 A7 1.92602 0.00000 0.00001 0.00000 0.00001 1.92604 A8 1.95419 0.00000 0.00002 0.00000 0.00002 1.95421 A9 1.82867 0.00000 0.00000 0.00000 0.00000 1.82867 A10 1.89843 0.00000 0.00001 0.00001 0.00002 1.89845 A11 1.89536 0.00000 -0.00002 0.00000 -0.00002 1.89534 A12 1.95991 0.00000 -0.00002 -0.00001 -0.00003 1.95988 A13 1.83666 0.00000 0.00002 0.00000 0.00002 1.83668 A14 2.02625 0.00000 -0.00002 0.00001 -0.00001 2.02624 A15 1.94642 0.00000 0.00000 0.00000 0.00000 1.94641 A16 1.89939 0.00000 -0.00001 -0.00001 -0.00002 1.89937 A17 1.76848 0.00000 0.00001 -0.00002 -0.00001 1.76847 A18 1.96284 0.00000 0.00002 0.00001 0.00003 1.96286 A19 2.04287 0.00000 0.00002 0.00000 0.00003 2.04290 A20 2.11668 0.00000 -0.00002 0.00000 -0.00002 2.11667 A21 2.10939 0.00000 0.00001 0.00000 0.00000 2.10939 A22 1.95185 0.00000 0.00000 0.00000 0.00000 1.95184 A23 1.94237 0.00000 0.00001 0.00000 0.00001 1.94237 A24 1.94846 0.00000 0.00000 0.00000 0.00000 1.94845 A25 1.88176 0.00000 0.00001 0.00000 0.00001 1.88177 A26 1.85650 0.00000 0.00000 0.00000 0.00000 1.85650 A27 1.87866 0.00000 -0.00001 0.00000 -0.00001 1.87865 A28 1.91547 0.00000 0.00000 0.00001 0.00000 1.91547 A29 1.78176 0.00000 0.00000 0.00000 0.00000 1.78176 A30 1.91385 0.00000 0.00001 -0.00002 -0.00001 1.91384 A31 1.76830 0.00000 0.00000 0.00000 0.00000 1.76830 D1 -3.09914 0.00000 -0.00010 -0.00008 -0.00018 -3.09932 D2 -0.98180 0.00000 -0.00006 -0.00007 -0.00013 -0.98194 D3 1.14693 0.00000 -0.00008 -0.00008 -0.00016 1.14677 D4 -1.01164 0.00000 -0.00010 -0.00008 -0.00019 -1.01182 D5 1.10570 0.00000 -0.00007 -0.00007 -0.00014 1.10556 D6 -3.04875 0.00000 -0.00009 -0.00008 -0.00017 -3.04892 D7 1.07585 0.00000 -0.00010 -0.00008 -0.00017 1.07568 D8 -3.09000 0.00000 -0.00006 -0.00007 -0.00013 -3.09012 D9 -0.96126 0.00000 -0.00008 -0.00008 -0.00016 -0.96142 D10 -0.80516 0.00000 -0.00001 0.00000 -0.00001 -0.80518 D11 -2.90628 0.00000 0.00000 0.00000 0.00001 -2.90627 D12 1.09790 0.00000 0.00000 -0.00002 -0.00002 1.09788 D13 1.32801 0.00000 0.00002 0.00000 0.00003 1.32804 D14 -0.77311 0.00000 0.00003 0.00001 0.00005 -0.77306 D15 -3.05211 0.00000 0.00004 -0.00002 0.00002 -3.05209 D16 -2.85687 0.00000 0.00000 0.00000 0.00000 -2.85687 D17 1.32520 0.00000 0.00001 0.00001 0.00002 1.32522 D18 -0.95381 0.00000 0.00001 -0.00001 -0.00001 -0.95381 D19 2.95904 0.00000 -0.00004 0.00002 -0.00002 2.95902 D20 0.90093 0.00000 -0.00004 0.00002 -0.00002 0.90091 D21 -1.19915 0.00000 -0.00003 0.00002 -0.00002 -1.19917 D22 -2.44462 0.00000 0.00010 -0.00005 0.00006 -2.44457 D23 0.87604 0.00000 0.00005 -0.00006 -0.00001 0.87603 D24 1.77155 0.00000 0.00010 -0.00005 0.00005 1.77160 D25 -1.19098 0.00000 0.00005 -0.00006 -0.00001 -1.19098 D26 -0.17342 0.00000 0.00009 -0.00002 0.00007 -0.17335 D27 -3.13595 0.00000 0.00004 -0.00003 0.00001 -3.13594 D28 1.32496 0.00000 0.00002 0.00002 0.00004 1.32500 D29 -3.01162 0.00000 0.00004 0.00001 0.00006 -3.01156 D30 -0.98638 0.00000 0.00004 -0.00001 0.00003 -0.98635 D31 0.75740 0.00000 -0.00046 0.00003 -0.00043 0.75697 D32 2.86323 0.00000 -0.00045 0.00003 -0.00042 2.86281 D33 -1.32040 0.00000 -0.00046 0.00003 -0.00043 -1.32083 D34 -2.19833 0.00000 -0.00052 0.00002 -0.00050 -2.19883 D35 -0.09250 0.00000 -0.00050 0.00002 -0.00049 -0.09298 D36 2.00705 0.00000 -0.00051 0.00002 -0.00049 2.00656 D37 1.43369 0.00000 -0.00001 0.00001 0.00000 1.43369 D38 -1.56542 0.00000 0.00004 -0.00006 -0.00002 -1.56544 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000708 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-9.876646D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0879 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5162 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5483 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4233 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1013 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4868 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4224 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0799 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4842 -DE/DX = 0.0 ! ! R13 R(10,17) 0.9695 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0963 -DE/DX = 0.0 ! ! R15 R(12,14) 1.088 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0955 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4191 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9656 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3312 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0349 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.7897 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6036 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.7777 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.2497 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.353 -DE/DX = 0.0 ! ! A8 A(1,5,7) 111.967 -DE/DX = 0.0 ! ! A9 A(1,5,16) 104.7751 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.7722 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.596 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.2944 -DE/DX = 0.0 ! ! A13 A(5,7,8) 105.2329 -DE/DX = 0.0 ! ! A14 A(5,7,9) 116.0955 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.5214 -DE/DX = 0.0 ! ! A16 A(8,7,9) 108.8273 -DE/DX = 0.0 ! ! A17 A(8,7,19) 101.3264 -DE/DX = 0.0 ! ! A18 A(9,7,19) 112.4622 -DE/DX = 0.0 ! ! A19 A(7,9,11) 117.0479 -DE/DX = 0.0 ! ! A20 A(7,9,12) 121.277 -DE/DX = 0.0 ! ! A21 A(11,9,12) 120.8592 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.8325 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.2894 -DE/DX = 0.0 ! ! A24 A(9,12,15) 111.6383 -DE/DX = 0.0 ! ! A25 A(13,12,14) 107.8168 -DE/DX = 0.0 ! ! A26 A(13,12,15) 106.3698 -DE/DX = 0.0 ! ! A27 A(14,12,15) 107.6395 -DE/DX = 0.0 ! ! A28 A(5,16,17) 109.7482 -DE/DX = 0.0 ! ! A29 A(10,17,16) 102.0873 -DE/DX = 0.0 ! ! A30 A(7,19,20) 109.6555 -DE/DX = 0.0 ! ! A31 A(18,20,19) 101.3163 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -177.5677 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -56.2531 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 65.7143 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -57.9625 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 63.3521 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -174.6805 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 61.6417 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -177.0437 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -55.0763 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -46.1324 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -166.5175 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 62.9051 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 76.0893 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -44.2958 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -174.8731 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -163.6868 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 75.9282 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -54.6492 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 169.5406 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 51.6198 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -68.7062 -DE/DX = 0.0 ! ! D22 D(5,7,9,11) -140.0665 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) 50.1933 -DE/DX = 0.0 ! ! D24 D(8,7,9,11) 101.5022 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) -68.238 -DE/DX = 0.0 ! ! D26 D(19,7,9,11) -9.9363 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) -179.6765 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) 75.9145 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) -172.553 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) -56.5155 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 43.396 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) 164.0512 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -75.6533 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -125.955 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) -5.2998 -DE/DX = 0.0 ! ! D36 D(11,9,12,15) 114.9958 -DE/DX = 0.0 ! ! D37 D(5,16,17,10) 82.1447 -DE/DX = 0.0 ! ! D38 D(7,19,20,18) -89.6918 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829540 -1.332941 -0.895527 2 1 0 -2.411734 -0.456406 -1.177122 3 1 0 -1.535716 -1.855633 -1.804849 4 1 0 -2.452777 -1.996451 -0.299784 5 6 0 -0.594608 -0.930235 -0.113426 6 1 0 0.006424 -1.810986 0.128246 7 6 0 0.285560 0.073823 -0.897346 8 1 0 0.359568 -0.339685 -1.915415 9 6 0 1.657405 0.293306 -0.367701 10 1 0 0.340285 0.661756 1.719725 11 1 0 2.033862 1.305376 -0.383587 12 6 0 2.553082 -0.847231 -0.051866 13 1 0 2.521550 -1.618185 -0.830619 14 1 0 3.585935 -0.521341 0.052343 15 1 0 2.264712 -1.340549 0.882840 16 8 0 -1.096605 -0.376975 1.098017 17 8 0 -0.030743 -0.183925 2.014877 18 1 0 -1.267153 1.753387 0.458354 19 8 0 -0.404640 1.293525 -1.140718 20 8 0 -0.447173 2.068728 0.057732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089293 0.000000 3 H 1.089222 1.766149 0.000000 4 H 1.087925 1.772891 1.768065 0.000000 5 C 1.516217 2.158219 2.145451 2.150428 0.000000 6 H 2.155784 3.063717 2.473267 2.503054 1.093328 7 C 2.540204 2.763116 2.804177 3.484481 1.548341 8 H 2.611307 2.870333 2.429491 3.642036 2.122820 9 C 3.883564 4.216055 4.108450 4.705444 2.575514 10 H 3.940368 4.149170 4.720089 4.352662 2.601711 11 H 4.706238 4.847359 4.975324 5.571267 3.461185 12 C 4.489438 5.105716 4.561589 5.142061 3.149385 13 H 4.360912 5.080067 4.179344 5.016852 3.270791 14 H 5.557384 6.122730 5.608993 6.226234 4.203761 15 H 4.463804 5.185971 4.683187 4.907495 3.055587 16 O 2.329224 2.629093 3.287229 2.532933 1.423268 17 O 3.609205 3.991519 4.432816 3.809088 2.324778 18 H 3.416825 2.977924 4.268400 4.005217 2.825080 19 O 2.998130 2.663082 3.411392 3.965599 2.456934 20 O 3.793546 3.429382 4.478252 4.547080 3.007459 6 7 8 9 10 6 H 0.000000 7 C 2.163854 0.000000 8 H 2.542830 1.101331 0.000000 9 C 2.720248 1.486828 2.116714 0.000000 10 H 2.959513 2.682857 3.770609 2.495577 0.000000 11 H 3.752891 2.199371 2.802852 1.079934 2.776036 12 C 2.728869 2.589369 2.922656 1.484187 3.211237 13 H 2.698601 2.804816 2.735965 2.148217 4.057129 14 H 3.805501 3.485485 3.783452 2.135255 3.835900 15 H 2.427053 3.014391 3.530089 2.145263 2.900520 16 O 2.052685 2.468820 3.347029 3.190953 1.878865 17 O 2.491603 2.940667 3.952694 2.958761 0.969511 18 H 3.799438 2.658905 3.558363 3.371534 2.316586 19 O 3.378939 1.422420 1.962535 2.418682 3.022611 20 O 3.906776 2.329960 3.216301 2.786102 2.315573 11 12 13 14 15 11 H 0.000000 12 C 2.239050 0.000000 13 H 2.997480 1.096275 0.000000 14 H 2.436363 1.088048 1.765107 0.000000 15 H 2.942457 1.095534 1.754705 1.762515 0.000000 16 O 3.850361 3.855332 4.283839 4.800047 3.503316 17 O 3.497605 3.374544 4.082663 4.128649 2.808629 18 H 3.436026 4.649487 5.232897 5.375099 4.714520 19 O 2.553366 3.810059 4.139662 4.543327 4.261287 20 O 2.633059 4.185254 4.816202 4.793166 4.433767 16 17 18 19 20 16 O 0.000000 17 O 1.419142 0.000000 18 H 2.230852 2.775726 0.000000 19 O 2.877728 3.504345 1.874148 0.000000 20 O 2.735949 3.013018 0.965559 1.427946 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 6 0 -1.867103 -1.107799 -1.087860 2 1 0 -2.460856 -0.195751 -1.134612 3 1 0 -1.613257 -1.403820 -2.104884 4 1 0 -2.463918 -1.896914 -0.635433 5 6 0 -0.599207 -0.884086 -0.287045 6 1 0 0.011626 -1.790844 -0.280874 7 6 0 0.246157 0.282312 -0.854704 8 1 0 0.275679 0.115427 -1.942918 9 6 0 1.639808 0.387308 -0.347389 10 1 0 0.414922 0.251510 1.822662 11 1 0 2.015393 1.379442 -0.145240 12 6 0 2.548191 -0.786412 -0.341577 13 1 0 2.482634 -1.357314 -1.275168 14 1 0 3.584660 -0.483140 -0.208885 15 1 0 2.300720 -1.484774 0.465421 16 8 0 -1.047865 -0.630037 1.039550 17 8 0 0.056955 -0.643062 1.930149 18 1 0 -1.245739 1.588619 0.916618 19 8 0 -0.453775 1.518382 -0.780524 20 8 0 -0.443931 1.995919 0.565170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6857964 1.4074273 1.2841045 ********************************************************************** 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 -- -19.32408 -19.32183 -19.31573 -19.31257 -10.35721 Alpha occ. eigenvalues -- -10.35593 -10.30363 -10.28972 -10.28955 -1.25228 Alpha occ. eigenvalues -- -1.23733 -1.03761 -1.01735 -0.90057 -0.85931 Alpha occ. eigenvalues -- -0.79228 -0.72366 -0.69323 -0.65695 -0.60377 Alpha occ. eigenvalues -- -0.59203 -0.58080 -0.56153 -0.54820 -0.53720 Alpha occ. eigenvalues -- -0.51529 -0.49628 -0.48744 -0.48410 -0.46260 Alpha occ. eigenvalues -- -0.45675 -0.44560 -0.40618 -0.39350 -0.38433 Alpha occ. eigenvalues -- -0.35741 -0.27868 Alpha virt. eigenvalues -- 0.02733 0.03279 0.03938 0.03985 0.05208 Alpha virt. eigenvalues -- 0.05354 0.05802 0.06008 0.06645 0.07431 Alpha virt. eigenvalues -- 0.08412 0.09126 0.09923 0.10688 0.11077 Alpha virt. eigenvalues -- 0.11338 0.11498 0.12045 0.12235 0.12588 Alpha virt. eigenvalues -- 0.12909 0.13163 0.14360 0.14495 0.14965 Alpha virt. eigenvalues -- 0.15332 0.15700 0.15999 0.16451 0.16621 Alpha virt. eigenvalues -- 0.18833 0.18946 0.19397 0.20401 0.20700 Alpha virt. eigenvalues -- 0.21188 0.21596 0.21801 0.22205 0.23392 Alpha virt. eigenvalues -- 0.23814 0.24827 0.24882 0.25110 0.25310 Alpha virt. eigenvalues -- 0.25691 0.26142 0.26948 0.27573 0.27988 Alpha virt. eigenvalues -- 0.28380 0.28871 0.29409 0.29442 0.30570 Alpha virt. eigenvalues -- 0.30666 0.31302 0.31353 0.31926 0.32743 Alpha virt. eigenvalues -- 0.33326 0.33781 0.35013 0.35116 0.35501 Alpha virt. eigenvalues -- 0.35921 0.36657 0.37334 0.37631 0.38034 Alpha virt. eigenvalues -- 0.38652 0.39150 0.39586 0.39804 0.40277 Alpha virt. eigenvalues -- 0.40905 0.41541 0.42008 0.42384 0.42871 Alpha virt. eigenvalues -- 0.43676 0.43690 0.44257 0.44516 0.45298 Alpha virt. eigenvalues -- 0.45901 0.46114 0.46741 0.47559 0.47607 Alpha virt. eigenvalues -- 0.47864 0.48469 0.48579 0.49902 0.50524 Alpha virt. eigenvalues -- 0.50688 0.51302 0.51564 0.52515 0.53285 Alpha virt. eigenvalues -- 0.53353 0.53889 0.54391 0.54550 0.54932 Alpha virt. eigenvalues -- 0.55783 0.56401 0.56603 0.57225 0.58338 Alpha virt. eigenvalues -- 0.58652 0.58886 0.59495 0.59759 0.60376 Alpha virt. eigenvalues -- 0.61221 0.61961 0.63144 0.63672 0.64478 Alpha virt. eigenvalues -- 0.64744 0.66058 0.66347 0.67027 0.67442 Alpha virt. eigenvalues -- 0.68946 0.69870 0.71457 0.72367 0.73051 Alpha virt. eigenvalues -- 0.73851 0.74893 0.75234 0.75785 0.76919 Alpha virt. eigenvalues -- 0.77555 0.78764 0.79140 0.79579 0.79604 Alpha virt. eigenvalues -- 0.80359 0.81250 0.81849 0.82102 0.82792 Alpha virt. eigenvalues -- 0.84217 0.85457 0.86019 0.86378 0.86597 Alpha virt. eigenvalues -- 0.87282 0.87681 0.88168 0.88935 0.89529 Alpha virt. eigenvalues -- 0.90836 0.91239 0.92348 0.93013 0.93465 Alpha virt. eigenvalues -- 0.93640 0.93975 0.94231 0.95106 0.95865 Alpha virt. eigenvalues -- 0.97003 0.97478 0.97897 0.98400 0.98833 Alpha virt. eigenvalues -- 1.00063 1.00430 1.00637 1.01120 1.01585 Alpha virt. eigenvalues -- 1.02484 1.02674 1.03113 1.03540 1.05265 Alpha virt. eigenvalues -- 1.06522 1.06630 1.07036 1.07869 1.09387 Alpha virt. eigenvalues -- 1.09458 1.10580 1.10974 1.11350 1.11955 Alpha virt. eigenvalues -- 1.12785 1.13117 1.13861 1.14711 1.15522 Alpha virt. eigenvalues -- 1.15700 1.15834 1.17061 1.17486 1.18539 Alpha virt. eigenvalues -- 1.18770 1.19594 1.21083 1.21581 1.21922 Alpha virt. eigenvalues -- 1.22406 1.23330 1.23773 1.25337 1.26603 Alpha virt. eigenvalues -- 1.26764 1.27387 1.28311 1.29471 1.30125 Alpha virt. eigenvalues -- 1.31032 1.31754 1.32430 1.32861 1.34029 Alpha virt. eigenvalues -- 1.34296 1.35018 1.36036 1.36871 1.38142 Alpha virt. eigenvalues -- 1.39085 1.39852 1.40103 1.41239 1.41433 Alpha virt. eigenvalues -- 1.43369 1.44014 1.44715 1.44936 1.46135 Alpha virt. eigenvalues -- 1.46501 1.47366 1.49227 1.49286 1.49766 Alpha virt. eigenvalues -- 1.50511 1.51668 1.52520 1.53732 1.54101 Alpha virt. eigenvalues -- 1.54510 1.55634 1.56760 1.57284 1.57707 Alpha virt. eigenvalues -- 1.58522 1.58987 1.59443 1.60229 1.60759 Alpha virt. eigenvalues -- 1.61762 1.62488 1.63096 1.63339 1.65677 Alpha virt. eigenvalues -- 1.65767 1.65869 1.66406 1.66937 1.67549 Alpha virt. eigenvalues -- 1.68810 1.68950 1.71055 1.71327 1.71958 Alpha virt. eigenvalues -- 1.73120 1.75232 1.76078 1.77147 1.77497 Alpha virt. eigenvalues -- 1.78225 1.79433 1.79813 1.80087 1.80783 Alpha virt. eigenvalues -- 1.81619 1.82463 1.83628 1.84485 1.84534 Alpha virt. eigenvalues -- 1.85728 1.87373 1.87878 1.88580 1.89388 Alpha virt. eigenvalues -- 1.90989 1.92186 1.93034 1.94280 1.95364 Alpha virt. eigenvalues -- 1.96052 1.96712 1.96863 1.98848 1.99553 Alpha virt. eigenvalues -- 2.00407 2.01029 2.03533 2.04371 2.05398 Alpha virt. eigenvalues -- 2.06373 2.08706 2.08903 2.10189 2.11198 Alpha virt. eigenvalues -- 2.12448 2.13281 2.13937 2.14592 2.15672 Alpha virt. eigenvalues -- 2.16964 2.17585 2.19270 2.19837 2.21114 Alpha virt. eigenvalues -- 2.22228 2.23338 2.23679 2.26265 2.26409 Alpha virt. eigenvalues -- 2.27450 2.28340 2.29571 2.30958 2.31951 Alpha virt. eigenvalues -- 2.34497 2.35692 2.36498 2.38126 2.38754 Alpha virt. eigenvalues -- 2.39114 2.42309 2.43061 2.44072 2.45907 Alpha virt. eigenvalues -- 2.46317 2.48171 2.48406 2.49520 2.52578 Alpha virt. eigenvalues -- 2.55898 2.57195 2.58833 2.59884 2.61656 Alpha virt. eigenvalues -- 2.63441 2.66521 2.68267 2.69182 2.70218 Alpha virt. eigenvalues -- 2.71458 2.73311 2.73895 2.75397 2.76239 Alpha virt. eigenvalues -- 2.77402 2.78604 2.81421 2.82579 2.83703 Alpha virt. eigenvalues -- 2.85623 2.88397 2.90834 2.92623 2.92817 Alpha virt. eigenvalues -- 2.95226 2.96194 2.99927 3.00594 3.02306 Alpha virt. eigenvalues -- 3.04935 3.05947 3.07750 3.08782 3.12098 Alpha virt. eigenvalues -- 3.13684 3.15376 3.17207 3.19790 3.20759 Alpha virt. eigenvalues -- 3.21749 3.23144 3.24047 3.25841 3.25951 Alpha virt. eigenvalues -- 3.28516 3.29789 3.31810 3.32970 3.34578 Alpha virt. eigenvalues -- 3.35553 3.36573 3.40492 3.41126 3.42880 Alpha virt. eigenvalues -- 3.43514 3.45103 3.46516 3.47412 3.48939 Alpha virt. eigenvalues -- 3.49658 3.50705 3.53099 3.54056 3.54749 Alpha virt. eigenvalues -- 3.55316 3.57101 3.57656 3.59067 3.60031 Alpha virt. eigenvalues -- 3.60747 3.62724 3.63806 3.66016 3.66396 Alpha virt. eigenvalues -- 3.67759 3.68240 3.70196 3.71438 3.73444 Alpha virt. eigenvalues -- 3.74732 3.74804 3.76494 3.77841 3.79444 Alpha virt. eigenvalues -- 3.79733 3.81280 3.82895 3.84452 3.85856 Alpha virt. eigenvalues -- 3.87218 3.87759 3.89671 3.92017 3.93608 Alpha virt. eigenvalues -- 3.94945 3.96473 3.97360 3.98193 4.00396 Alpha virt. eigenvalues -- 4.01894 4.02030 4.02960 4.03852 4.05226 Alpha virt. eigenvalues -- 4.05609 4.07229 4.08812 4.10997 4.11948 Alpha virt. eigenvalues -- 4.12776 4.14083 4.15841 4.16981 4.18566 Alpha virt. eigenvalues -- 4.20381 4.20905 4.24096 4.24992 4.25932 Alpha virt. eigenvalues -- 4.26244 4.28190 4.28921 4.31507 4.32081 Alpha virt. eigenvalues -- 4.33732 4.35059 4.37149 4.38130 4.40870 Alpha virt. eigenvalues -- 4.42792 4.43683 4.44642 4.47141 4.49629 Alpha virt. eigenvalues -- 4.50226 4.50522 4.52780 4.54824 4.55617 Alpha virt. eigenvalues -- 4.56546 4.56885 4.60399 4.60705 4.63154 Alpha virt. eigenvalues -- 4.64235 4.65206 4.65957 4.67718 4.68296 Alpha virt. eigenvalues -- 4.70627 4.72302 4.74308 4.75771 4.78611 Alpha virt. eigenvalues -- 4.80904 4.82264 4.83394 4.85326 4.87240 Alpha virt. eigenvalues -- 4.88075 4.89942 4.91379 4.94264 4.95958 Alpha virt. eigenvalues -- 4.98043 4.99415 5.00173 5.01084 5.01539 Alpha virt. eigenvalues -- 5.03525 5.05071 5.06133 5.06551 5.08993 Alpha virt. eigenvalues -- 5.10019 5.11957 5.14884 5.16393 5.16658 Alpha virt. eigenvalues -- 5.19167 5.20374 5.22397 5.23071 5.25219 Alpha virt. eigenvalues -- 5.25613 5.26869 5.27713 5.29280 5.31217 Alpha virt. eigenvalues -- 5.33710 5.34574 5.36223 5.38245 5.40457 Alpha virt. eigenvalues -- 5.45012 5.49513 5.49792 5.53375 5.55179 Alpha virt. eigenvalues -- 5.57018 5.57865 5.62170 5.64838 5.68845 Alpha virt. eigenvalues -- 5.70573 5.72587 5.77794 5.81071 5.87439 Alpha virt. eigenvalues -- 5.90223 5.92444 5.92870 5.94824 5.97178 Alpha virt. eigenvalues -- 5.99897 6.03298 6.08131 6.11887 6.16075 Alpha virt. eigenvalues -- 6.17760 6.30141 6.35714 6.36925 6.39822 Alpha virt. eigenvalues -- 6.43668 6.45030 6.48319 6.49676 6.51272 Alpha virt. eigenvalues -- 6.53955 6.55296 6.57087 6.57945 6.58878 Alpha virt. eigenvalues -- 6.61632 6.63872 6.67180 6.72144 6.74291 Alpha virt. eigenvalues -- 6.76052 6.81267 6.82407 6.85418 6.91373 Alpha virt. eigenvalues -- 6.92307 6.97642 6.98425 6.99911 7.00452 Alpha virt. eigenvalues -- 7.02582 7.03773 7.05047 7.06225 7.09067 Alpha virt. eigenvalues -- 7.11096 7.13830 7.15490 7.18463 7.20338 Alpha virt. eigenvalues -- 7.28038 7.32395 7.35022 7.39833 7.47096 Alpha virt. eigenvalues -- 7.49280 7.64059 7.68467 7.74546 7.75495 Alpha virt. eigenvalues -- 7.80531 7.85249 8.21306 8.25374 8.38512 Alpha virt. eigenvalues -- 8.43236 15.34347 15.61283 15.64335 15.90216 Alpha virt. eigenvalues -- 16.71241 17.34395 17.88879 18.29025 19.30100 Beta occ. eigenvalues -- -19.32396 -19.32185 -19.31549 -19.31209 -10.35804 Beta occ. eigenvalues -- -10.35527 -10.29253 -10.29046 -10.28955 -1.25175 Beta occ. eigenvalues -- -1.23690 -1.03642 -1.01641 -0.88695 -0.85328 Beta occ. eigenvalues -- -0.79005 -0.71463 -0.68286 -0.65538 -0.60025 Beta occ. eigenvalues -- -0.58600 -0.57673 -0.55755 -0.54732 -0.53613 Beta occ. eigenvalues -- -0.50253 -0.49169 -0.48695 -0.47763 -0.45927 Beta occ. eigenvalues -- -0.45522 -0.44144 -0.40332 -0.39123 -0.38283 Beta occ. eigenvalues -- -0.35338 Beta virt. eigenvalues -- 0.00896 0.03086 0.03465 0.04142 0.04289 Beta virt. eigenvalues -- 0.05346 0.05619 0.06106 0.06270 0.06816 Beta virt. eigenvalues -- 0.07649 0.08605 0.09233 0.09997 0.10901 Beta virt. eigenvalues -- 0.11292 0.11628 0.11658 0.12341 0.12414 Beta virt. eigenvalues -- 0.12834 0.13048 0.13486 0.14625 0.14739 Beta virt. eigenvalues -- 0.15228 0.15463 0.15899 0.16202 0.16795 Beta virt. eigenvalues -- 0.16821 0.18892 0.19096 0.19531 0.20578 Beta virt. eigenvalues -- 0.20888 0.21400 0.21867 0.21913 0.22298 Beta virt. eigenvalues -- 0.23481 0.23993 0.24989 0.25104 0.25361 Beta virt. eigenvalues -- 0.25531 0.25976 0.26425 0.27214 0.27798 Beta virt. eigenvalues -- 0.28230 0.28588 0.29016 0.29499 0.29700 Beta virt. eigenvalues -- 0.30685 0.31079 0.31499 0.31827 0.31997 Beta virt. eigenvalues -- 0.32890 0.33523 0.33923 0.35171 0.35366 Beta virt. eigenvalues -- 0.35763 0.36029 0.36808 0.37610 0.37814 Beta virt. eigenvalues -- 0.38258 0.38809 0.39257 0.39743 0.39960 Beta virt. eigenvalues -- 0.40400 0.40974 0.41735 0.42145 0.42543 Beta virt. eigenvalues -- 0.43440 0.43772 0.43909 0.44368 0.44781 Beta virt. eigenvalues -- 0.45345 0.46114 0.46308 0.46900 0.47639 Beta virt. eigenvalues -- 0.47717 0.48096 0.48592 0.48631 0.49994 Beta virt. eigenvalues -- 0.50689 0.50798 0.51487 0.51598 0.52816 Beta virt. eigenvalues -- 0.53326 0.53544 0.53973 0.54473 0.54653 Beta virt. eigenvalues -- 0.55187 0.55955 0.56507 0.56771 0.57410 Beta virt. eigenvalues -- 0.58426 0.58811 0.59106 0.59534 0.59833 Beta virt. eigenvalues -- 0.60470 0.61349 0.62269 0.63350 0.63802 Beta virt. eigenvalues -- 0.64569 0.64927 0.66180 0.66521 0.67228 Beta virt. eigenvalues -- 0.67405 0.69278 0.70006 0.71603 0.72482 Beta virt. eigenvalues -- 0.73134 0.73951 0.74966 0.75280 0.76066 Beta virt. eigenvalues -- 0.76919 0.77659 0.78775 0.79219 0.79584 Beta virt. eigenvalues -- 0.79646 0.80456 0.81299 0.82013 0.82260 Beta virt. eigenvalues -- 0.82829 0.84248 0.85570 0.86086 0.86501 Beta virt. eigenvalues -- 0.86671 0.87463 0.87790 0.88257 0.88941 Beta virt. eigenvalues -- 0.89592 0.90883 0.91363 0.92418 0.93068 Beta virt. eigenvalues -- 0.93584 0.93684 0.94175 0.94316 0.95169 Beta virt. eigenvalues -- 0.95941 0.97083 0.97564 0.98094 0.98454 Beta virt. eigenvalues -- 0.98951 1.00177 1.00498 1.00777 1.01171 Beta virt. eigenvalues -- 1.01681 1.02684 1.02903 1.03245 1.03649 Beta virt. eigenvalues -- 1.05310 1.06553 1.06714 1.07232 1.07925 Beta virt. eigenvalues -- 1.09443 1.09731 1.10692 1.11020 1.11388 Beta virt. eigenvalues -- 1.11974 1.12754 1.13217 1.13882 1.14725 Beta virt. eigenvalues -- 1.15509 1.15769 1.15858 1.17217 1.17495 Beta virt. eigenvalues -- 1.18549 1.18816 1.19621 1.21088 1.21602 Beta virt. eigenvalues -- 1.22008 1.22439 1.23360 1.23812 1.25391 Beta virt. eigenvalues -- 1.26562 1.26874 1.27493 1.28380 1.29456 Beta virt. eigenvalues -- 1.30197 1.31211 1.31936 1.32501 1.32892 Beta virt. eigenvalues -- 1.34201 1.34393 1.35050 1.36091 1.36971 Beta virt. eigenvalues -- 1.38187 1.39238 1.40079 1.40168 1.41312 Beta virt. eigenvalues -- 1.41509 1.43553 1.44195 1.44800 1.45234 Beta virt. eigenvalues -- 1.46478 1.46526 1.47465 1.49354 1.49600 Beta virt. eigenvalues -- 1.49910 1.50634 1.51860 1.52662 1.53805 Beta virt. eigenvalues -- 1.54158 1.54689 1.55715 1.56805 1.57458 Beta virt. eigenvalues -- 1.57852 1.58593 1.59099 1.59652 1.60489 Beta virt. eigenvalues -- 1.60836 1.61857 1.62556 1.63287 1.63552 Beta virt. eigenvalues -- 1.65808 1.65907 1.65985 1.66500 1.67117 Beta virt. eigenvalues -- 1.67908 1.68896 1.69068 1.71112 1.71482 Beta virt. eigenvalues -- 1.71993 1.73329 1.75293 1.76272 1.77270 Beta virt. eigenvalues -- 1.77677 1.78511 1.79541 1.79876 1.80343 Beta virt. eigenvalues -- 1.80897 1.81912 1.82709 1.83730 1.84694 Beta virt. eigenvalues -- 1.84816 1.85930 1.87669 1.88042 1.88830 Beta virt. eigenvalues -- 1.89802 1.91237 1.92388 1.93167 1.94398 Beta virt. eigenvalues -- 1.95405 1.96297 1.96761 1.97117 1.99146 Beta virt. eigenvalues -- 1.99856 2.00535 2.01146 2.03660 2.04498 Beta virt. eigenvalues -- 2.05496 2.06482 2.08765 2.09110 2.10504 Beta virt. eigenvalues -- 2.11361 2.12533 2.13415 2.14145 2.14808 Beta virt. eigenvalues -- 2.15741 2.17059 2.17661 2.19577 2.19940 Beta virt. eigenvalues -- 2.21454 2.22341 2.23576 2.23802 2.26365 Beta virt. eigenvalues -- 2.26638 2.27618 2.28752 2.29658 2.31143 Beta virt. eigenvalues -- 2.32214 2.34648 2.35810 2.36798 2.38133 Beta virt. eigenvalues -- 2.38933 2.39348 2.42350 2.43225 2.44314 Beta virt. eigenvalues -- 2.46019 2.46487 2.48434 2.48474 2.49673 Beta virt. eigenvalues -- 2.52907 2.55984 2.57381 2.59001 2.60101 Beta virt. eigenvalues -- 2.61728 2.63501 2.66588 2.68351 2.69284 Beta virt. eigenvalues -- 2.70328 2.71821 2.73391 2.73957 2.75655 Beta virt. eigenvalues -- 2.76291 2.77486 2.78703 2.81700 2.82644 Beta virt. eigenvalues -- 2.83773 2.85922 2.88444 2.90971 2.92876 Beta virt. eigenvalues -- 2.93052 2.95393 2.96355 3.00152 3.00778 Beta virt. eigenvalues -- 3.02619 3.05035 3.06418 3.07860 3.09033 Beta virt. eigenvalues -- 3.12367 3.14123 3.16891 3.17486 3.20068 Beta virt. eigenvalues -- 3.21382 3.21914 3.23625 3.24353 3.26010 Beta virt. eigenvalues -- 3.26169 3.29061 3.30117 3.32668 3.33224 Beta virt. eigenvalues -- 3.35166 3.35915 3.37596 3.41031 3.41311 Beta virt. eigenvalues -- 3.43479 3.43786 3.45671 3.46712 3.47682 Beta virt. eigenvalues -- 3.49323 3.49975 3.51200 3.53380 3.54506 Beta virt. eigenvalues -- 3.54959 3.56234 3.57405 3.58492 3.59508 Beta virt. eigenvalues -- 3.60358 3.61097 3.63046 3.64519 3.66926 Beta virt. eigenvalues -- 3.67049 3.68421 3.68846 3.70949 3.72278 Beta virt. eigenvalues -- 3.73719 3.75068 3.75618 3.77087 3.78464 Beta virt. eigenvalues -- 3.79853 3.79908 3.81958 3.83430 3.84930 Beta virt. eigenvalues -- 3.86548 3.87818 3.88504 3.90482 3.92501 Beta virt. eigenvalues -- 3.94436 3.95256 3.96687 3.97737 3.98757 Beta virt. eigenvalues -- 4.00645 4.02215 4.02586 4.03186 4.04158 Beta virt. eigenvalues -- 4.05654 4.06028 4.07371 4.09145 4.11268 Beta virt. eigenvalues -- 4.12307 4.13051 4.14538 4.16171 4.17333 Beta virt. eigenvalues -- 4.18741 4.20562 4.21308 4.24351 4.25431 Beta virt. eigenvalues -- 4.26122 4.26754 4.29018 4.29310 4.31809 Beta virt. eigenvalues -- 4.32305 4.33922 4.35246 4.37442 4.38598 Beta virt. eigenvalues -- 4.41117 4.42969 4.43834 4.45046 4.47357 Beta virt. eigenvalues -- 4.49801 4.50566 4.50901 4.53177 4.55199 Beta virt. eigenvalues -- 4.55987 4.56819 4.57264 4.60731 4.61067 Beta virt. eigenvalues -- 4.63282 4.64351 4.65439 4.66210 4.67946 Beta virt. eigenvalues -- 4.68694 4.70858 4.72482 4.74529 4.76133 Beta virt. eigenvalues -- 4.78924 4.81126 4.82459 4.83605 4.85560 Beta virt. eigenvalues -- 4.87576 4.88621 4.90290 4.91796 4.94557 Beta virt. eigenvalues -- 4.96091 4.98366 4.99549 5.00452 5.01355 Beta virt. eigenvalues -- 5.01873 5.03741 5.05286 5.06309 5.06745 Beta virt. eigenvalues -- 5.09201 5.10238 5.12206 5.15209 5.16679 Beta virt. eigenvalues -- 5.17228 5.19362 5.20847 5.22608 5.23223 Beta virt. eigenvalues -- 5.25453 5.25913 5.27118 5.27843 5.29566 Beta virt. eigenvalues -- 5.31439 5.33813 5.34846 5.36559 5.38419 Beta virt. eigenvalues -- 5.40702 5.45303 5.49801 5.50028 5.53696 Beta virt. eigenvalues -- 5.55328 5.57328 5.58318 5.62361 5.65248 Beta virt. eigenvalues -- 5.69064 5.70727 5.72797 5.77943 5.81497 Beta virt. eigenvalues -- 5.87605 5.90347 5.92638 5.93292 5.95013 Beta virt. eigenvalues -- 5.97264 6.00187 6.03709 6.08200 6.11961 Beta virt. eigenvalues -- 6.16138 6.17808 6.30197 6.35769 6.36995 Beta virt. eigenvalues -- 6.40168 6.43713 6.45170 6.48588 6.49843 Beta virt. eigenvalues -- 6.51358 6.54007 6.55338 6.57143 6.57978 Beta virt. eigenvalues -- 6.58965 6.61703 6.63933 6.67232 6.72183 Beta virt. eigenvalues -- 6.74331 6.76072 6.81297 6.82442 6.85458 Beta virt. eigenvalues -- 6.91395 6.92358 6.97696 6.98465 6.99946 Beta virt. eigenvalues -- 7.00507 7.02626 7.03834 7.05094 7.06283 Beta virt. eigenvalues -- 7.09116 7.11160 7.13894 7.15537 7.18518 Beta virt. eigenvalues -- 7.20397 7.28067 7.32450 7.35068 7.39892 Beta virt. eigenvalues -- 7.47134 7.49320 7.64096 7.68506 7.74579 Beta virt. eigenvalues -- 7.75534 7.80567 7.85270 8.21366 8.25423 Beta virt. eigenvalues -- 8.38537 8.43258 15.34427 15.61314 15.64403 Beta virt. eigenvalues -- 15.90310 16.72477 17.34652 17.88920 18.29119 Beta virt. eigenvalues -- 19.30501 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.663764 0.410555 0.407363 0.484424 -0.509266 -0.290468 2 H 0.410555 0.401940 -0.000540 -0.013011 -0.047613 0.003412 3 H 0.407363 -0.000540 0.379395 -0.019051 -0.002008 -0.006530 4 H 0.484424 -0.013011 -0.019051 0.421045 -0.087343 -0.065983 5 C -0.509266 -0.047613 -0.002008 -0.087343 5.941172 0.287727 6 H -0.290468 0.003412 -0.006530 -0.065983 0.287727 0.882890 7 C 0.009106 -0.035698 0.010020 0.002110 -0.003128 -0.054566 8 H -0.050982 -0.023379 -0.029023 0.008129 -0.011138 0.004105 9 C 0.003644 0.009345 0.012514 -0.008420 -0.043555 0.034022 10 H 0.001803 -0.000855 0.000341 -0.000363 0.003140 -0.000146 11 H 0.001383 -0.000104 0.001313 -0.000739 -0.032240 -0.010919 12 C -0.007020 -0.003321 0.000830 0.000409 -0.047882 -0.020351 13 H 0.004027 0.000052 0.001091 0.000172 0.007792 -0.019789 14 H 0.000075 -0.000070 -0.000376 0.000174 -0.005179 0.002540 15 H -0.000643 -0.000118 0.000637 -0.000432 -0.000112 0.001350 16 O 0.130640 0.007859 -0.007721 0.039055 -0.198848 -0.144689 17 O -0.002489 -0.001011 0.002541 -0.004280 -0.005881 -0.063417 18 H 0.000480 0.003376 0.000700 -0.001059 -0.036801 0.006696 19 O 0.030602 0.007504 -0.014055 0.010236 0.093074 0.007130 20 O -0.001208 0.000375 0.001748 -0.001129 0.005781 -0.005111 7 8 9 10 11 12 1 C 0.009106 -0.050982 0.003644 0.001803 0.001383 -0.007020 2 H -0.035698 -0.023379 0.009345 -0.000855 -0.000104 -0.003321 3 H 0.010020 -0.029023 0.012514 0.000341 0.001313 0.000830 4 H 0.002110 0.008129 -0.008420 -0.000363 -0.000739 0.000409 5 C -0.003128 -0.011138 -0.043555 0.003140 -0.032240 -0.047882 6 H -0.054566 0.004105 0.034022 -0.000146 -0.010919 -0.020351 7 C 6.042333 0.246660 -0.371551 -0.004405 -0.173103 0.123678 8 H 0.246660 0.746619 -0.406834 0.003224 -0.054422 0.035717 9 C -0.371551 -0.406834 7.615048 0.016889 0.354312 -0.411466 10 H -0.004405 0.003224 0.016889 0.538270 -0.004732 0.010109 11 H -0.173103 -0.054422 0.354312 -0.004732 0.737580 -0.102418 12 C 0.123678 0.035717 -0.411466 0.010109 -0.102418 5.981233 13 H -0.008423 -0.016214 0.027179 -0.001019 0.011589 0.345514 14 H 0.029713 0.012512 -0.131132 0.002995 -0.062420 0.516546 15 H -0.029622 -0.004599 0.045090 -0.007304 0.010128 0.331941 16 O 0.046043 0.005517 0.011341 0.048101 0.006624 0.018997 17 O 0.012823 -0.007061 -0.020502 0.138054 -0.009789 -0.000926 18 H 0.050478 -0.002796 -0.015723 -0.004965 0.001261 0.001661 19 O -0.381782 0.023040 -0.042897 -0.005467 0.019622 -0.007605 20 O -0.114890 -0.012509 0.049581 0.007331 -0.035561 0.007733 13 14 15 16 17 18 1 C 0.004027 0.000075 -0.000643 0.130640 -0.002489 0.000480 2 H 0.000052 -0.000070 -0.000118 0.007859 -0.001011 0.003376 3 H 0.001091 -0.000376 0.000637 -0.007721 0.002541 0.000700 4 H 0.000172 0.000174 -0.000432 0.039055 -0.004280 -0.001059 5 C 0.007792 -0.005179 -0.000112 -0.198848 -0.005881 -0.036801 6 H -0.019789 0.002540 0.001350 -0.144689 -0.063417 0.006696 7 C -0.008423 0.029713 -0.029622 0.046043 0.012823 0.050478 8 H -0.016214 0.012512 -0.004599 0.005517 -0.007061 -0.002796 9 C 0.027179 -0.131132 0.045090 0.011341 -0.020502 -0.015723 10 H -0.001019 0.002995 -0.007304 0.048101 0.138054 -0.004965 11 H 0.011589 -0.062420 0.010128 0.006624 -0.009789 0.001261 12 C 0.345514 0.516546 0.331941 0.018997 -0.000926 0.001661 13 H 0.354275 -0.026085 0.016043 -0.000210 0.001271 0.000035 14 H -0.026085 0.523005 -0.042733 0.000193 0.008489 -0.000084 15 H 0.016043 -0.042733 0.381663 -0.005641 -0.008008 0.000511 16 O -0.000210 0.000193 -0.005641 8.831825 -0.257455 0.004367 17 O 0.001271 0.008489 -0.008008 -0.257455 8.632204 0.005119 18 H 0.000035 -0.000084 0.000511 0.004367 0.005119 0.566472 19 O -0.001360 -0.001181 0.001339 -0.030623 0.011704 0.039746 20 O -0.000253 0.001930 0.000288 0.003754 -0.014978 0.159486 19 20 1 C 0.030602 -0.001208 2 H 0.007504 0.000375 3 H -0.014055 0.001748 4 H 0.010236 -0.001129 5 C 0.093074 0.005781 6 H 0.007130 -0.005111 7 C -0.381782 -0.114890 8 H 0.023040 -0.012509 9 C -0.042897 0.049581 10 H -0.005467 0.007331 11 H 0.019622 -0.035561 12 C -0.007605 0.007733 13 H -0.001360 -0.000253 14 H -0.001181 0.001930 15 H 0.001339 0.000288 16 O -0.030623 0.003754 17 O 0.011704 -0.014978 18 H 0.039746 0.159486 19 O 9.004863 -0.199225 20 O -0.199225 8.539103 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.022845 0.008213 0.000836 -0.006439 -0.013223 0.007320 2 H 0.008213 -0.002297 0.000778 0.000905 -0.003834 -0.001837 3 H 0.000836 0.000778 -0.000734 -0.000584 -0.000106 -0.000206 4 H -0.006439 0.000905 -0.000584 -0.000206 0.001364 0.002063 5 C -0.013223 -0.003834 -0.000106 0.001364 0.079041 0.003752 6 H 0.007320 -0.001837 -0.000206 0.002063 0.003752 -0.016004 7 C -0.019689 -0.006581 -0.001752 0.003263 -0.019015 -0.006226 8 H -0.011294 0.001619 -0.001369 -0.000395 0.001482 0.007408 9 C 0.011524 0.000672 0.001701 -0.000235 -0.006318 -0.014824 10 H 0.000040 0.000048 0.000047 -0.000121 -0.003106 -0.000126 11 H -0.001242 -0.000171 -0.000131 -0.000007 -0.004286 -0.000801 12 C -0.003019 0.000076 -0.000433 -0.000068 -0.004645 0.002317 13 H -0.000248 0.000040 -0.000098 -0.000040 0.000017 -0.001079 14 H 0.000168 0.000027 0.000043 -0.000010 -0.000058 0.000822 15 H 0.000331 0.000012 0.000091 0.000038 0.000647 0.000489 16 O -0.000092 -0.000993 -0.000109 0.000644 -0.006892 0.000316 17 O 0.002412 0.000390 0.000161 -0.000227 0.002935 0.000490 18 H -0.000080 0.000148 0.000008 -0.000026 0.000573 0.000112 19 O 0.003350 0.001463 0.000304 -0.000135 0.001460 -0.000150 20 O -0.000680 -0.000179 0.000005 0.000021 0.000707 0.000112 7 8 9 10 11 12 1 C -0.019689 -0.011294 0.011524 0.000040 -0.001242 -0.003019 2 H -0.006581 0.001619 0.000672 0.000048 -0.000171 0.000076 3 H -0.001752 -0.001369 0.001701 0.000047 -0.000131 -0.000433 4 H 0.003263 -0.000395 -0.000235 -0.000121 -0.000007 -0.000068 5 C -0.019015 0.001482 -0.006318 -0.003106 -0.004286 -0.004645 6 H -0.006226 0.007408 -0.014824 -0.000126 -0.000801 0.002317 7 C 0.032264 0.069849 -0.153252 0.002740 0.011070 0.044867 8 H 0.069849 -0.011927 0.002223 -0.000191 0.005062 0.001267 9 C -0.153252 0.002223 1.402472 0.007648 -0.067685 -0.113167 10 H 0.002740 -0.000191 0.007648 -0.007107 0.000978 0.000314 11 H 0.011070 0.005062 -0.067685 0.000978 -0.078798 0.011275 12 C 0.044867 0.001267 -0.113167 0.000314 0.011275 0.001771 13 H 0.006646 0.001318 -0.021810 -0.000113 0.000095 0.019625 14 H -0.001897 -0.001166 0.014310 -0.000134 -0.002631 -0.001812 15 H -0.005215 -0.000619 -0.002518 0.000160 -0.000239 0.006008 16 O 0.005121 0.001221 0.000775 -0.000407 0.001237 0.000118 17 O -0.007396 -0.000905 -0.015367 0.002479 -0.002599 0.003195 18 H -0.000033 -0.000306 0.000396 0.000091 -0.000261 -0.000239 19 O -0.000489 -0.005589 0.003327 -0.000222 0.000445 -0.003155 20 O 0.001802 0.000279 -0.005043 -0.000469 0.001087 0.000828 13 14 15 16 17 18 1 C -0.000248 0.000168 0.000331 -0.000092 0.002412 -0.000080 2 H 0.000040 0.000027 0.000012 -0.000993 0.000390 0.000148 3 H -0.000098 0.000043 0.000091 -0.000109 0.000161 0.000008 4 H -0.000040 -0.000010 0.000038 0.000644 -0.000227 -0.000026 5 C 0.000017 -0.000058 0.000647 -0.006892 0.002935 0.000573 6 H -0.001079 0.000822 0.000489 0.000316 0.000490 0.000112 7 C 0.006646 -0.001897 -0.005215 0.005121 -0.007396 -0.000033 8 H 0.001318 -0.001166 -0.000619 0.001221 -0.000905 -0.000306 9 C -0.021810 0.014310 -0.002518 0.000775 -0.015367 0.000396 10 H -0.000113 -0.000134 0.000160 -0.000407 0.002479 0.000091 11 H 0.000095 -0.002631 -0.000239 0.001237 -0.002599 -0.000261 12 C 0.019625 -0.001812 0.006008 0.000118 0.003195 -0.000239 13 H 0.018066 0.000641 -0.003135 0.000100 -0.000098 0.000031 14 H 0.000641 0.002062 -0.000492 -0.000160 0.000451 -0.000028 15 H -0.003135 -0.000492 0.037051 0.000069 0.001170 -0.000084 16 O 0.000100 -0.000160 0.000069 0.005730 -0.001414 -0.000293 17 O -0.000098 0.000451 0.001170 -0.001414 0.022802 -0.000008 18 H 0.000031 -0.000028 -0.000084 -0.000293 -0.000008 -0.000748 19 O 0.000091 -0.000057 -0.000040 -0.001367 0.001195 0.000012 20 O 0.000091 0.000037 -0.000113 0.000121 0.000777 0.000483 19 20 1 C 0.003350 -0.000680 2 H 0.001463 -0.000179 3 H 0.000304 0.000005 4 H -0.000135 0.000021 5 C 0.001460 0.000707 6 H -0.000150 0.000112 7 C -0.000489 0.001802 8 H -0.005589 0.000279 9 C 0.003327 -0.005043 10 H -0.000222 -0.000469 11 H 0.000445 0.001087 12 C -0.003155 0.000828 13 H 0.000091 0.000091 14 H -0.000057 0.000037 15 H -0.000040 -0.000113 16 O -0.001367 0.000121 17 O 0.001195 0.000777 18 H 0.000012 0.000483 19 O 0.002020 -0.001673 20 O -0.001673 0.012046 Mulliken charges and spin densities: 1 2 1 C -1.285790 0.001035 2 H 0.281301 -0.001500 3 H 0.260810 -0.001547 4 H 0.236056 -0.000194 5 C 0.692307 0.030494 6 H 0.452095 -0.016051 7 C 0.604201 -0.043924 8 H 0.533436 0.057967 9 C -0.726885 1.044828 10 H 0.259000 0.002551 11 H 0.342635 -0.127601 12 C -0.773380 -0.034876 13 H 0.304313 0.020140 14 H 0.171089 0.010117 15 H 0.310221 0.033611 16 O -0.509128 0.003728 17 O -0.416409 0.010446 18 H 0.221041 -0.000250 19 O -0.564665 0.000788 20 O -0.392247 0.010239 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.507623 -0.002206 5 C 1.144402 0.014443 7 C 1.137637 0.014043 9 C -0.384250 0.917226 12 C 0.012243 0.028992 16 O -0.509128 0.003728 17 O -0.157409 0.012996 19 O -0.564665 0.000788 20 O -0.171207 0.009989 Electronic spatial extent (au): = 1203.1804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6991 Y= -1.2787 Z= -1.5371 Tot= 2.1181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.0286 YY= -59.0698 ZZ= -56.1051 XY= -0.0446 XZ= 0.7162 YZ= 5.6464 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3726 YY= -3.6687 ZZ= -0.7039 XY= -0.0446 XZ= 0.7162 YZ= 5.6464 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6670 YYY= -6.1319 ZZZ= 2.9443 XYY= -3.1554 XXY= 5.9376 XXZ= 4.8654 XZZ= -1.2450 YZZ= 7.5792 YYZ= 4.0344 XYZ= -3.4820 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -675.8327 YYYY= -475.4130 ZZZZ= -379.5664 XXXY= -4.3119 XXXZ= -0.0830 YYYX= 3.8671 YYYZ= -3.0896 ZZZX= 1.7972 ZZZY= 14.7502 XXYY= -183.1333 XXZZ= -182.9853 YYZZ= -141.8335 XXYZ= 4.9014 YYXZ= -4.8813 ZZXY= -4.5766 N-N= 5.210640759134D+02 E-N=-2.209179939206D+03 KE= 4.949949905921D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00118 -1.33162 -0.47516 -0.44418 2 H(1) 0.00009 0.42210 0.15062 0.14080 3 H(1) 0.00005 0.20974 0.07484 0.06996 4 H(1) 0.00004 0.20042 0.07151 0.06685 5 C(13) 0.02319 26.07203 9.30315 8.69669 6 H(1) -0.00050 -2.21779 -0.79136 -0.73978 7 C(13) -0.03055 -34.34805 -12.25624 -11.45728 8 H(1) 0.02296 102.64008 36.62453 34.23704 9 C(13) 0.03458 38.87044 13.86994 12.96578 10 H(1) -0.00096 -4.28080 -1.52749 -1.42792 11 H(1) -0.01351 -60.37835 -21.54449 -20.14005 12 C(13) -0.02673 -30.05328 -10.72376 -10.02469 13 H(1) 0.01715 76.64509 27.34887 25.56605 14 H(1) 0.00140 6.23773 2.22578 2.08068 15 H(1) 0.02445 109.28095 38.99416 36.45220 16 O(17) 0.00082 -0.50003 -0.17842 -0.16679 17 O(17) 0.00071 -0.42829 -0.15282 -0.14286 18 H(1) -0.00010 -0.46479 -0.16585 -0.15504 19 O(17) 0.00996 -6.03806 -2.15453 -2.01408 20 O(17) 0.00116 -0.70116 -0.25019 -0.23388 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002306 -0.002165 -0.000141 2 Atom 0.003732 -0.002102 -0.001630 3 Atom 0.001908 -0.001023 -0.000885 4 Atom 0.001879 -0.000622 -0.001257 5 Atom 0.003106 0.016411 -0.019517 6 Atom 0.000268 0.006648 -0.006916 7 Atom 0.010204 -0.006413 -0.003791 8 Atom 0.005675 -0.008780 0.003105 9 Atom -0.443458 -0.521448 0.964905 10 Atom -0.004218 -0.004151 0.008369 11 Atom -0.052542 0.049639 0.002903 12 Atom -0.004214 0.002983 0.001231 13 Atom -0.003305 0.008370 -0.005065 14 Atom 0.011395 -0.004606 -0.006789 15 Atom -0.005492 0.011759 -0.006266 16 Atom -0.002083 0.011799 -0.009717 17 Atom 0.006579 -0.009627 0.003047 18 Atom 0.005053 -0.002303 -0.002750 19 Atom 0.000722 0.006489 -0.007211 20 Atom 0.004367 -0.021759 0.017391 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003096 0.002343 0.001326 2 Atom 0.000464 0.001032 -0.000053 3 Atom 0.002694 0.001749 0.001099 4 Atom 0.002062 0.000340 0.000095 5 Atom 0.034528 -0.011505 -0.018961 6 Atom 0.006117 0.000385 0.000052 7 Atom -0.001031 0.011168 -0.007227 8 Atom 0.001461 0.011183 0.004487 9 Atom 0.065806 -0.417943 -0.232687 10 Atom 0.005017 -0.015365 -0.002508 11 Atom 0.049036 -0.008558 0.017870 12 Atom -0.011471 -0.007027 -0.003107 13 Atom -0.007502 -0.002759 0.008461 14 Atom -0.010269 0.001197 -0.000414 15 Atom -0.007782 0.001929 -0.008193 16 Atom 0.019399 -0.010598 -0.015866 17 Atom 0.045348 -0.052131 -0.046457 18 Atom -0.002496 -0.003138 0.000479 19 Atom -0.011356 0.003272 -0.004466 20 Atom -0.015259 0.032157 -0.016316 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0038 -0.504 -0.180 -0.168 -0.4415 0.8962 -0.0425 1 C(13) Bbb -0.0015 -0.199 -0.071 -0.066 -0.4187 -0.1639 0.8932 Bcc 0.0052 0.703 0.251 0.234 0.7936 0.4122 0.4476 Baa -0.0022 -1.166 -0.416 -0.389 -0.1312 0.9341 0.3320 2 H(1) Bbb -0.0018 -0.945 -0.337 -0.315 -0.1441 -0.3493 0.9259 Bcc 0.0040 2.111 0.753 0.704 0.9808 0.0736 0.1804 Baa -0.0026 -1.401 -0.500 -0.467 -0.4962 0.8669 -0.0486 3 H(1) Bbb -0.0017 -0.907 -0.324 -0.303 -0.3424 -0.1440 0.9285 Bcc 0.0043 2.309 0.824 0.770 0.7978 0.4773 0.3682 Baa -0.0018 -0.958 -0.342 -0.320 -0.4942 0.8543 0.1613 4 H(1) Bbb -0.0013 -0.678 -0.242 -0.226 0.0112 -0.1793 0.9837 Bcc 0.0031 1.636 0.584 0.546 0.8693 0.4879 0.0790 Baa -0.0289 -3.883 -1.386 -1.295 -0.3687 0.5833 0.7238 5 C(13) Bbb -0.0228 -3.054 -1.090 -1.019 0.7109 -0.3247 0.6238 Bcc 0.0517 6.937 2.475 2.314 0.5989 0.7445 -0.2950 Baa -0.0069 -3.706 -1.322 -1.236 -0.0807 0.0325 0.9962 6 H(1) Bbb -0.0034 -1.822 -0.650 -0.608 0.8512 -0.5178 0.0858 Bcc 0.0104 5.528 1.972 1.844 0.5187 0.8549 0.0141 Baa -0.0145 -1.947 -0.695 -0.650 -0.3042 0.6124 0.7297 7 C(13) Bbb -0.0027 -0.367 -0.131 -0.123 0.4533 0.7667 -0.4545 Bcc 0.0173 2.315 0.826 0.772 0.8378 -0.1925 0.5108 Baa -0.0108 -5.779 -2.062 -1.928 0.2415 0.8504 -0.4675 8 H(1) Bbb -0.0055 -2.926 -1.044 -0.976 0.6446 -0.5007 -0.5778 Bcc 0.0163 8.705 3.106 2.904 0.7254 0.1618 0.6690 Baa -0.5596 -75.091 -26.794 -25.048 0.7870 -0.6045 0.1235 9 C(13) Bbb -0.5557 -74.574 -26.610 -24.875 0.5586 0.7831 0.2734 Bcc 1.1153 149.665 53.404 49.923 -0.2619 -0.1461 0.9540 Baa -0.0153 -8.144 -2.906 -2.717 0.8225 -0.2568 0.5075 10 H(1) Bbb -0.0044 -2.360 -0.842 -0.787 0.1038 0.9451 0.3100 Bcc 0.0197 10.504 3.748 3.504 -0.5592 -0.2023 0.8040 Baa -0.0750 -40.042 -14.288 -13.357 0.9048 -0.3826 0.1870 11 H(1) Bbb 0.0030 1.620 0.578 0.540 -0.2458 -0.1106 0.9630 Bcc 0.0720 38.422 13.710 12.816 0.3478 0.9173 0.1941 Baa -0.0159 -2.138 -0.763 -0.713 0.7521 0.5221 0.4023 12 C(13) Bbb 0.0042 0.563 0.201 0.188 -0.1997 -0.4012 0.8940 Bcc 0.0117 1.575 0.562 0.526 -0.6281 0.7527 0.1975 Baa -0.0093 -4.985 -1.779 -1.663 -0.2398 -0.4992 0.8326 13 H(1) Bbb -0.0064 -3.432 -1.225 -1.145 0.8911 0.2271 0.3928 Bcc 0.0158 8.418 3.004 2.808 -0.3852 0.8362 0.3904 Baa -0.0096 -5.139 -1.834 -1.714 0.4407 0.8960 -0.0553 14 H(1) Bbb -0.0068 -3.654 -1.304 -1.219 -0.0241 0.0734 0.9970 Bcc 0.0165 8.793 3.138 2.933 0.8973 -0.4381 0.0540 Baa -0.0100 -5.314 -1.896 -1.773 0.4583 0.4527 0.7649 15 H(1) Bbb -0.0077 -4.110 -1.466 -1.371 0.8271 0.0978 -0.5534 Bcc 0.0177 9.424 3.363 3.143 -0.3253 0.8863 -0.3297 Baa -0.0182 1.313 0.469 0.438 0.0828 0.4241 0.9018 16 O(17) Bbb -0.0157 1.134 0.405 0.378 0.8475 -0.5060 0.1602 Bcc 0.0338 -2.447 -0.873 -0.816 0.5243 0.7510 -0.4013 Baa -0.0502 3.631 1.296 1.211 0.0199 0.7435 0.6685 17 O(17) Bbb -0.0464 3.360 1.199 1.121 0.7931 -0.4189 0.4422 Bcc 0.0966 -6.991 -2.495 -2.332 0.6088 0.5213 -0.5980 Baa -0.0040 -2.129 -0.760 -0.710 0.3899 0.3333 0.8584 18 H(1) Bbb -0.0029 -1.526 -0.545 -0.509 0.1238 0.9048 -0.4075 Bcc 0.0068 3.655 1.304 1.219 0.9125 -0.2652 -0.3115 Baa -0.0086 0.619 0.221 0.206 0.1314 0.3721 0.9188 19 O(17) Bbb -0.0081 0.583 0.208 0.194 0.7915 0.5187 -0.3233 Bcc 0.0166 -1.202 -0.429 -0.401 -0.5969 0.7698 -0.2263 Baa -0.0289 2.092 0.747 0.698 0.3360 0.9369 0.0967 20 O(17) Bbb -0.0216 1.566 0.559 0.522 0.7180 -0.1883 -0.6701 Bcc 0.0506 -3.659 -1.305 -1.220 0.6096 -0.2946 0.7359 --------------------------------------------------------------------------------- 1\1\GINC-NODE224\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\24-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\C,-1.829539 8219,-1.3329414634,-0.895527319\H,-2.411733587,-0.4564063603,-1.177122 165\H,-1.5357163345,-1.8556328085,-1.8048488629\H,-2.4527774946,-1.996 4506735,-0.2997835343\C,-0.5946076435,-0.9302354871,-0.113425533\H,0.0 064243473,-1.8109862329,0.128246137\C,0.2855598031,0.0738230826,-0.897 3460985\H,0.3595682521,-0.3396853351,-1.915414598\C,1.6574053052,0.293 3061107,-0.3677005789\H,0.3402845113,0.6617555594,1.7197248024\H,2.033 8616475,1.3053763913,-0.3835874957\C,2.5530817188,-0.8472309322,-0.051 8659201\H,2.5215496636,-1.6181845262,-0.8306186695\H,3.5859347444,-0.5 213410185,0.0523425637\H,2.264711639,-1.3405487377,0.8828401741\O,-1.0 96605107,-0.3769753419,1.098016841\O,-0.0307425776,-0.1839252913,2.014 8766844\H,-1.2671530013,1.7533870386,0.4583537029\O,-0.4046400951,1.29 35245037,-1.1407180701\O,-0.4471729695,2.0687275221,0.0577319395\\Vers ion=EM64L-G09RevD.01\State=2-A\HF=-497.8363118\S2=0.754929\S2-1=0.\S2A =0.750019\RMSD=5.962e-09\RMSF=1.963e-06\Dipole=0.2954584,-0.6289974,-0 .4598763\Quadrupole=3.1942154,-0.7248466,-2.4693689,-0.0937209,0.77444 11,4.2458015\PG=C01 [X(C5H11O4)]\\@ KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 4 days 13 hours 29 minutes 23.6 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 24 11:25:34 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2f06.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.8295398219,-1.3329414634,-0.895527319 H,0,-2.411733587,-0.4564063603,-1.177122165 H,0,-1.5357163345,-1.8556328085,-1.8048488629 H,0,-2.4527774946,-1.9964506735,-0.2997835343 C,0,-0.5946076435,-0.9302354871,-0.113425533 H,0,0.0064243473,-1.8109862329,0.128246137 C,0,0.2855598031,0.0738230826,-0.8973460985 H,0,0.3595682521,-0.3396853351,-1.915414598 C,0,1.6574053052,0.2933061107,-0.3677005789 H,0,0.3402845113,0.6617555594,1.7197248024 H,0,2.0338616475,1.3053763913,-0.3835874957 C,0,2.5530817188,-0.8472309322,-0.0518659201 H,0,2.5215496636,-1.6181845262,-0.8306186695 H,0,3.5859347444,-0.5213410185,0.0523425637 H,0,2.264711639,-1.3405487377,0.8828401741 O,0,-1.096605107,-0.3769753419,1.098016841 O,0,-0.0307425776,-0.1839252913,2.0148766844 H,0,-1.2671530013,1.7533870386,0.4583537029 O,0,-0.4046400951,1.2935245037,-1.1407180701 O,0,-0.4471729695,2.0687275221,0.0577319395 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0892 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5162 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0933 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5483 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4233 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1013 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4868 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4224 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0799 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4842 calculate D2E/DX2 analytically ! ! R13 R(10,17) 0.9695 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0963 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.088 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0955 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4191 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9656 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.3312 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0349 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.7897 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6036 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.7777 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.2497 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.353 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 111.967 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 104.7751 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.7722 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.596 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 112.2944 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 105.2329 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 116.0955 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 111.5214 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 108.8273 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 101.3264 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 112.4622 calculate D2E/DX2 analytically ! ! A19 A(7,9,11) 117.0479 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 121.277 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 120.8592 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.8325 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.2894 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 111.6383 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 107.8168 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 106.3698 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 107.6395 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 109.7482 calculate D2E/DX2 analytically ! ! A29 A(10,17,16) 102.0873 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 109.6555 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 101.3163 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -177.5677 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -56.2531 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 65.7143 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -57.9625 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 63.3521 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -174.6805 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 61.6417 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -177.0437 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -55.0763 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -46.1324 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -166.5175 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 62.9051 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 76.0893 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -44.2958 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -174.8731 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -163.6868 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 75.9282 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -54.6492 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 169.5406 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 51.6198 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -68.7062 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,11) -140.0665 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) 50.1933 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,11) 101.5022 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) -68.238 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,11) -9.9363 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) -179.6765 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) 75.9145 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) -172.553 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) -56.5155 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 43.396 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) 164.0512 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -75.6533 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) -125.955 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,14) -5.2998 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,15) 114.9958 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,10) 82.1447 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) -89.6918 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 6 0 -1.829540 -1.332941 -0.895527 2 1 0 -2.411734 -0.456406 -1.177122 3 1 0 -1.535716 -1.855633 -1.804849 4 1 0 -2.452777 -1.996451 -0.299784 5 6 0 -0.594608 -0.930235 -0.113426 6 1 0 0.006424 -1.810986 0.128246 7 6 0 0.285560 0.073823 -0.897346 8 1 0 0.359568 -0.339685 -1.915415 9 6 0 1.657405 0.293306 -0.367701 10 1 0 0.340285 0.661756 1.719725 11 1 0 2.033862 1.305376 -0.383587 12 6 0 2.553082 -0.847231 -0.051866 13 1 0 2.521550 -1.618185 -0.830619 14 1 0 3.585935 -0.521341 0.052343 15 1 0 2.264712 -1.340549 0.882840 16 8 0 -1.096605 -0.376975 1.098017 17 8 0 -0.030743 -0.183925 2.014877 18 1 0 -1.267153 1.753387 0.458354 19 8 0 -0.404640 1.293525 -1.140718 20 8 0 -0.447173 2.068728 0.057732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089293 0.000000 3 H 1.089222 1.766149 0.000000 4 H 1.087925 1.772891 1.768065 0.000000 5 C 1.516217 2.158219 2.145451 2.150428 0.000000 6 H 2.155784 3.063717 2.473267 2.503054 1.093328 7 C 2.540204 2.763116 2.804177 3.484481 1.548341 8 H 2.611307 2.870333 2.429491 3.642036 2.122820 9 C 3.883564 4.216055 4.108450 4.705444 2.575514 10 H 3.940368 4.149170 4.720089 4.352662 2.601711 11 H 4.706238 4.847359 4.975324 5.571267 3.461185 12 C 4.489438 5.105716 4.561589 5.142061 3.149385 13 H 4.360912 5.080067 4.179344 5.016852 3.270791 14 H 5.557384 6.122730 5.608993 6.226234 4.203761 15 H 4.463804 5.185971 4.683187 4.907495 3.055587 16 O 2.329224 2.629093 3.287229 2.532933 1.423268 17 O 3.609205 3.991519 4.432816 3.809088 2.324778 18 H 3.416825 2.977924 4.268400 4.005217 2.825080 19 O 2.998130 2.663082 3.411392 3.965599 2.456934 20 O 3.793546 3.429382 4.478252 4.547080 3.007459 6 7 8 9 10 6 H 0.000000 7 C 2.163854 0.000000 8 H 2.542830 1.101331 0.000000 9 C 2.720248 1.486828 2.116714 0.000000 10 H 2.959513 2.682857 3.770609 2.495577 0.000000 11 H 3.752891 2.199371 2.802852 1.079934 2.776036 12 C 2.728869 2.589369 2.922656 1.484187 3.211237 13 H 2.698601 2.804816 2.735965 2.148217 4.057129 14 H 3.805501 3.485485 3.783452 2.135255 3.835900 15 H 2.427053 3.014391 3.530089 2.145263 2.900520 16 O 2.052685 2.468820 3.347029 3.190953 1.878865 17 O 2.491603 2.940667 3.952694 2.958761 0.969511 18 H 3.799438 2.658905 3.558363 3.371534 2.316586 19 O 3.378939 1.422420 1.962535 2.418682 3.022611 20 O 3.906776 2.329960 3.216301 2.786102 2.315573 11 12 13 14 15 11 H 0.000000 12 C 2.239050 0.000000 13 H 2.997480 1.096275 0.000000 14 H 2.436363 1.088048 1.765107 0.000000 15 H 2.942457 1.095534 1.754705 1.762515 0.000000 16 O 3.850361 3.855332 4.283839 4.800047 3.503316 17 O 3.497605 3.374544 4.082663 4.128649 2.808629 18 H 3.436026 4.649487 5.232897 5.375099 4.714520 19 O 2.553366 3.810059 4.139662 4.543327 4.261287 20 O 2.633059 4.185254 4.816202 4.793166 4.433767 16 17 18 19 20 16 O 0.000000 17 O 1.419142 0.000000 18 H 2.230852 2.775726 0.000000 19 O 2.877728 3.504345 1.874148 0.000000 20 O 2.735949 3.013018 0.965559 1.427946 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 6 0 -1.867103 -1.107799 -1.087860 2 1 0 -2.460856 -0.195751 -1.134612 3 1 0 -1.613257 -1.403820 -2.104884 4 1 0 -2.463918 -1.896914 -0.635433 5 6 0 -0.599207 -0.884086 -0.287045 6 1 0 0.011626 -1.790844 -0.280874 7 6 0 0.246157 0.282312 -0.854704 8 1 0 0.275679 0.115427 -1.942918 9 6 0 1.639808 0.387308 -0.347389 10 1 0 0.414922 0.251510 1.822662 11 1 0 2.015393 1.379442 -0.145240 12 6 0 2.548191 -0.786412 -0.341577 13 1 0 2.482634 -1.357314 -1.275168 14 1 0 3.584660 -0.483140 -0.208885 15 1 0 2.300720 -1.484774 0.465421 16 8 0 -1.047865 -0.630037 1.039550 17 8 0 0.056955 -0.643062 1.930149 18 1 0 -1.245739 1.588619 0.916618 19 8 0 -0.453775 1.518382 -0.780524 20 8 0 -0.443931 1.995919 0.565170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6857964 1.4074273 1.2841045 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 521.0769074970 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 = 521.0640759134 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2f06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -497.836311828 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 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 0.96771888D+02 **** Warning!!: The largest beta MO coefficient is 0.93325371D+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= 6.39D+01 1.05D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.71D+00 2.56D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.76D-01 8.14D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 9.67D-03 1.37D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.37D-04 1.36D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.39D-06 8.63D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.52D-08 1.05D-05. 53 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.65D-10 8.65D-07. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.76D-12 9.70D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.69D-14 9.25D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.97D-15 3.07D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 4.56D-15 5.67D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.55D-15 3.57D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 2.47D-15 4.94D-09. 2 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 1.02D-15 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 495 with 63 vectors. Isotropic polarizability for W= 0.000000 82.64 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 -- -19.32408 -19.32183 -19.31574 -19.31257 -10.35721 Alpha occ. eigenvalues -- -10.35593 -10.30363 -10.28972 -10.28955 -1.25228 Alpha occ. eigenvalues -- -1.23733 -1.03761 -1.01735 -0.90057 -0.85931 Alpha occ. eigenvalues -- -0.79228 -0.72366 -0.69323 -0.65695 -0.60377 Alpha occ. eigenvalues -- -0.59203 -0.58080 -0.56153 -0.54820 -0.53720 Alpha occ. eigenvalues -- -0.51529 -0.49628 -0.48744 -0.48410 -0.46260 Alpha occ. eigenvalues -- -0.45675 -0.44560 -0.40618 -0.39350 -0.38433 Alpha occ. eigenvalues -- -0.35741 -0.27868 Alpha virt. eigenvalues -- 0.02733 0.03279 0.03938 0.03985 0.05208 Alpha virt. eigenvalues -- 0.05354 0.05802 0.06008 0.06645 0.07431 Alpha virt. eigenvalues -- 0.08412 0.09126 0.09923 0.10688 0.11077 Alpha virt. eigenvalues -- 0.11338 0.11498 0.12045 0.12235 0.12588 Alpha virt. eigenvalues -- 0.12909 0.13163 0.14360 0.14495 0.14965 Alpha virt. eigenvalues -- 0.15332 0.15700 0.15999 0.16451 0.16621 Alpha virt. eigenvalues -- 0.18833 0.18946 0.19397 0.20401 0.20700 Alpha virt. eigenvalues -- 0.21188 0.21596 0.21801 0.22205 0.23392 Alpha virt. eigenvalues -- 0.23814 0.24827 0.24882 0.25110 0.25310 Alpha virt. eigenvalues -- 0.25691 0.26142 0.26948 0.27573 0.27988 Alpha virt. eigenvalues -- 0.28380 0.28871 0.29409 0.29442 0.30570 Alpha virt. eigenvalues -- 0.30666 0.31302 0.31353 0.31926 0.32743 Alpha virt. eigenvalues -- 0.33326 0.33781 0.35013 0.35116 0.35501 Alpha virt. eigenvalues -- 0.35921 0.36657 0.37334 0.37631 0.38034 Alpha virt. eigenvalues -- 0.38652 0.39150 0.39586 0.39804 0.40277 Alpha virt. eigenvalues -- 0.40905 0.41541 0.42008 0.42384 0.42871 Alpha virt. eigenvalues -- 0.43676 0.43690 0.44257 0.44516 0.45298 Alpha virt. eigenvalues -- 0.45901 0.46114 0.46741 0.47559 0.47607 Alpha virt. eigenvalues -- 0.47864 0.48469 0.48579 0.49902 0.50524 Alpha virt. eigenvalues -- 0.50688 0.51302 0.51564 0.52515 0.53285 Alpha virt. eigenvalues -- 0.53353 0.53889 0.54391 0.54550 0.54932 Alpha virt. eigenvalues -- 0.55783 0.56401 0.56603 0.57225 0.58338 Alpha virt. eigenvalues -- 0.58652 0.58886 0.59495 0.59759 0.60376 Alpha virt. eigenvalues -- 0.61221 0.61961 0.63144 0.63672 0.64478 Alpha virt. eigenvalues -- 0.64744 0.66058 0.66347 0.67027 0.67442 Alpha virt. eigenvalues -- 0.68946 0.69870 0.71457 0.72367 0.73051 Alpha virt. eigenvalues -- 0.73851 0.74893 0.75234 0.75785 0.76919 Alpha virt. eigenvalues -- 0.77555 0.78764 0.79140 0.79579 0.79604 Alpha virt. eigenvalues -- 0.80359 0.81250 0.81849 0.82102 0.82792 Alpha virt. eigenvalues -- 0.84217 0.85457 0.86019 0.86378 0.86597 Alpha virt. eigenvalues -- 0.87282 0.87681 0.88168 0.88935 0.89529 Alpha virt. eigenvalues -- 0.90836 0.91239 0.92348 0.93013 0.93465 Alpha virt. eigenvalues -- 0.93640 0.93975 0.94231 0.95106 0.95865 Alpha virt. eigenvalues -- 0.97003 0.97478 0.97897 0.98400 0.98833 Alpha virt. eigenvalues -- 1.00063 1.00430 1.00637 1.01120 1.01585 Alpha virt. eigenvalues -- 1.02484 1.02674 1.03113 1.03540 1.05265 Alpha virt. eigenvalues -- 1.06522 1.06630 1.07036 1.07869 1.09387 Alpha virt. eigenvalues -- 1.09458 1.10580 1.10974 1.11350 1.11955 Alpha virt. eigenvalues -- 1.12785 1.13117 1.13861 1.14711 1.15522 Alpha virt. eigenvalues -- 1.15700 1.15834 1.17061 1.17486 1.18539 Alpha virt. eigenvalues -- 1.18770 1.19594 1.21083 1.21581 1.21922 Alpha virt. eigenvalues -- 1.22406 1.23330 1.23773 1.25337 1.26603 Alpha virt. eigenvalues -- 1.26764 1.27387 1.28311 1.29471 1.30125 Alpha virt. eigenvalues -- 1.31032 1.31754 1.32430 1.32861 1.34029 Alpha virt. eigenvalues -- 1.34296 1.35018 1.36036 1.36871 1.38142 Alpha virt. eigenvalues -- 1.39085 1.39852 1.40103 1.41239 1.41433 Alpha virt. eigenvalues -- 1.43369 1.44014 1.44715 1.44936 1.46135 Alpha virt. eigenvalues -- 1.46501 1.47366 1.49227 1.49286 1.49766 Alpha virt. eigenvalues -- 1.50511 1.51668 1.52520 1.53732 1.54101 Alpha virt. eigenvalues -- 1.54510 1.55634 1.56760 1.57284 1.57707 Alpha virt. eigenvalues -- 1.58522 1.58987 1.59443 1.60229 1.60759 Alpha virt. eigenvalues -- 1.61762 1.62488 1.63096 1.63339 1.65677 Alpha virt. eigenvalues -- 1.65767 1.65869 1.66406 1.66937 1.67549 Alpha virt. eigenvalues -- 1.68810 1.68950 1.71055 1.71327 1.71958 Alpha virt. eigenvalues -- 1.73120 1.75232 1.76078 1.77147 1.77497 Alpha virt. eigenvalues -- 1.78225 1.79433 1.79813 1.80087 1.80783 Alpha virt. eigenvalues -- 1.81619 1.82463 1.83628 1.84485 1.84534 Alpha virt. eigenvalues -- 1.85728 1.87373 1.87878 1.88580 1.89388 Alpha virt. eigenvalues -- 1.90989 1.92186 1.93034 1.94280 1.95364 Alpha virt. eigenvalues -- 1.96052 1.96712 1.96863 1.98848 1.99553 Alpha virt. eigenvalues -- 2.00407 2.01029 2.03533 2.04371 2.05398 Alpha virt. eigenvalues -- 2.06373 2.08706 2.08903 2.10189 2.11198 Alpha virt. eigenvalues -- 2.12448 2.13281 2.13937 2.14592 2.15672 Alpha virt. eigenvalues -- 2.16964 2.17585 2.19270 2.19837 2.21114 Alpha virt. eigenvalues -- 2.22228 2.23338 2.23679 2.26265 2.26409 Alpha virt. eigenvalues -- 2.27450 2.28340 2.29571 2.30958 2.31951 Alpha virt. eigenvalues -- 2.34497 2.35692 2.36498 2.38126 2.38754 Alpha virt. eigenvalues -- 2.39114 2.42309 2.43061 2.44072 2.45907 Alpha virt. eigenvalues -- 2.46317 2.48171 2.48406 2.49520 2.52578 Alpha virt. eigenvalues -- 2.55898 2.57195 2.58833 2.59884 2.61656 Alpha virt. eigenvalues -- 2.63441 2.66521 2.68267 2.69182 2.70218 Alpha virt. eigenvalues -- 2.71458 2.73311 2.73895 2.75397 2.76239 Alpha virt. eigenvalues -- 2.77402 2.78604 2.81421 2.82579 2.83703 Alpha virt. eigenvalues -- 2.85623 2.88397 2.90834 2.92623 2.92817 Alpha virt. eigenvalues -- 2.95226 2.96194 2.99927 3.00594 3.02306 Alpha virt. eigenvalues -- 3.04935 3.05947 3.07750 3.08782 3.12098 Alpha virt. eigenvalues -- 3.13684 3.15376 3.17207 3.19790 3.20759 Alpha virt. eigenvalues -- 3.21749 3.23144 3.24047 3.25841 3.25951 Alpha virt. eigenvalues -- 3.28516 3.29789 3.31810 3.32970 3.34578 Alpha virt. eigenvalues -- 3.35553 3.36573 3.40492 3.41126 3.42880 Alpha virt. eigenvalues -- 3.43514 3.45103 3.46516 3.47412 3.48939 Alpha virt. eigenvalues -- 3.49658 3.50705 3.53099 3.54056 3.54749 Alpha virt. eigenvalues -- 3.55316 3.57101 3.57656 3.59067 3.60031 Alpha virt. eigenvalues -- 3.60747 3.62724 3.63806 3.66016 3.66396 Alpha virt. eigenvalues -- 3.67759 3.68240 3.70196 3.71438 3.73444 Alpha virt. eigenvalues -- 3.74732 3.74804 3.76494 3.77841 3.79444 Alpha virt. eigenvalues -- 3.79733 3.81280 3.82895 3.84452 3.85856 Alpha virt. eigenvalues -- 3.87218 3.87759 3.89671 3.92017 3.93608 Alpha virt. eigenvalues -- 3.94945 3.96473 3.97360 3.98193 4.00396 Alpha virt. eigenvalues -- 4.01894 4.02030 4.02960 4.03852 4.05226 Alpha virt. eigenvalues -- 4.05609 4.07229 4.08812 4.10997 4.11948 Alpha virt. eigenvalues -- 4.12776 4.14083 4.15841 4.16981 4.18566 Alpha virt. eigenvalues -- 4.20381 4.20905 4.24096 4.24992 4.25932 Alpha virt. eigenvalues -- 4.26244 4.28190 4.28921 4.31507 4.32081 Alpha virt. eigenvalues -- 4.33732 4.35059 4.37149 4.38130 4.40870 Alpha virt. eigenvalues -- 4.42792 4.43683 4.44642 4.47141 4.49629 Alpha virt. eigenvalues -- 4.50226 4.50522 4.52780 4.54824 4.55617 Alpha virt. eigenvalues -- 4.56546 4.56885 4.60399 4.60705 4.63154 Alpha virt. eigenvalues -- 4.64235 4.65206 4.65957 4.67718 4.68296 Alpha virt. eigenvalues -- 4.70627 4.72302 4.74308 4.75771 4.78611 Alpha virt. eigenvalues -- 4.80904 4.82264 4.83394 4.85326 4.87240 Alpha virt. eigenvalues -- 4.88075 4.89942 4.91379 4.94264 4.95958 Alpha virt. eigenvalues -- 4.98043 4.99415 5.00173 5.01084 5.01539 Alpha virt. eigenvalues -- 5.03525 5.05071 5.06133 5.06551 5.08993 Alpha virt. eigenvalues -- 5.10019 5.11957 5.14884 5.16393 5.16658 Alpha virt. eigenvalues -- 5.19167 5.20374 5.22397 5.23071 5.25219 Alpha virt. eigenvalues -- 5.25613 5.26869 5.27713 5.29280 5.31217 Alpha virt. eigenvalues -- 5.33710 5.34574 5.36223 5.38245 5.40457 Alpha virt. eigenvalues -- 5.45012 5.49513 5.49792 5.53375 5.55179 Alpha virt. eigenvalues -- 5.57018 5.57865 5.62170 5.64838 5.68845 Alpha virt. eigenvalues -- 5.70573 5.72587 5.77794 5.81071 5.87439 Alpha virt. eigenvalues -- 5.90223 5.92444 5.92870 5.94824 5.97178 Alpha virt. eigenvalues -- 5.99897 6.03298 6.08131 6.11887 6.16075 Alpha virt. eigenvalues -- 6.17760 6.30141 6.35714 6.36925 6.39822 Alpha virt. eigenvalues -- 6.43668 6.45030 6.48319 6.49676 6.51272 Alpha virt. eigenvalues -- 6.53955 6.55296 6.57087 6.57945 6.58878 Alpha virt. eigenvalues -- 6.61632 6.63872 6.67180 6.72144 6.74291 Alpha virt. eigenvalues -- 6.76052 6.81267 6.82407 6.85418 6.91373 Alpha virt. eigenvalues -- 6.92307 6.97642 6.98425 6.99911 7.00452 Alpha virt. eigenvalues -- 7.02582 7.03773 7.05047 7.06225 7.09067 Alpha virt. eigenvalues -- 7.11096 7.13830 7.15490 7.18463 7.20338 Alpha virt. eigenvalues -- 7.28038 7.32395 7.35022 7.39833 7.47096 Alpha virt. eigenvalues -- 7.49280 7.64059 7.68467 7.74546 7.75495 Alpha virt. eigenvalues -- 7.80531 7.85249 8.21306 8.25374 8.38512 Alpha virt. eigenvalues -- 8.43236 15.34347 15.61284 15.64335 15.90216 Alpha virt. eigenvalues -- 16.71241 17.34395 17.88879 18.29025 19.30100 Beta occ. eigenvalues -- -19.32396 -19.32185 -19.31549 -19.31209 -10.35804 Beta occ. eigenvalues -- -10.35527 -10.29253 -10.29046 -10.28955 -1.25175 Beta occ. eigenvalues -- -1.23690 -1.03642 -1.01641 -0.88695 -0.85328 Beta occ. eigenvalues -- -0.79005 -0.71463 -0.68286 -0.65538 -0.60025 Beta occ. eigenvalues -- -0.58600 -0.57673 -0.55755 -0.54732 -0.53613 Beta occ. eigenvalues -- -0.50253 -0.49169 -0.48695 -0.47763 -0.45927 Beta occ. eigenvalues -- -0.45522 -0.44144 -0.40332 -0.39123 -0.38283 Beta occ. eigenvalues -- -0.35338 Beta virt. eigenvalues -- 0.00896 0.03086 0.03465 0.04142 0.04289 Beta virt. eigenvalues -- 0.05346 0.05619 0.06106 0.06270 0.06816 Beta virt. eigenvalues -- 0.07649 0.08605 0.09233 0.09997 0.10901 Beta virt. eigenvalues -- 0.11292 0.11628 0.11658 0.12341 0.12414 Beta virt. eigenvalues -- 0.12834 0.13048 0.13486 0.14625 0.14739 Beta virt. eigenvalues -- 0.15228 0.15463 0.15899 0.16202 0.16795 Beta virt. eigenvalues -- 0.16821 0.18892 0.19096 0.19531 0.20578 Beta virt. eigenvalues -- 0.20888 0.21400 0.21867 0.21913 0.22298 Beta virt. eigenvalues -- 0.23481 0.23993 0.24989 0.25104 0.25361 Beta virt. eigenvalues -- 0.25531 0.25976 0.26425 0.27214 0.27798 Beta virt. eigenvalues -- 0.28230 0.28588 0.29016 0.29499 0.29700 Beta virt. eigenvalues -- 0.30685 0.31079 0.31499 0.31827 0.31997 Beta virt. eigenvalues -- 0.32890 0.33523 0.33923 0.35171 0.35366 Beta virt. eigenvalues -- 0.35763 0.36029 0.36808 0.37610 0.37814 Beta virt. eigenvalues -- 0.38258 0.38809 0.39257 0.39743 0.39960 Beta virt. eigenvalues -- 0.40400 0.40974 0.41735 0.42145 0.42543 Beta virt. eigenvalues -- 0.43440 0.43772 0.43909 0.44368 0.44781 Beta virt. eigenvalues -- 0.45345 0.46114 0.46308 0.46900 0.47639 Beta virt. eigenvalues -- 0.47717 0.48096 0.48592 0.48631 0.49994 Beta virt. eigenvalues -- 0.50689 0.50798 0.51487 0.51598 0.52816 Beta virt. eigenvalues -- 0.53326 0.53544 0.53973 0.54473 0.54653 Beta virt. eigenvalues -- 0.55187 0.55955 0.56507 0.56771 0.57410 Beta virt. eigenvalues -- 0.58426 0.58811 0.59106 0.59534 0.59833 Beta virt. eigenvalues -- 0.60470 0.61349 0.62269 0.63350 0.63802 Beta virt. eigenvalues -- 0.64569 0.64927 0.66180 0.66521 0.67228 Beta virt. eigenvalues -- 0.67405 0.69278 0.70006 0.71603 0.72482 Beta virt. eigenvalues -- 0.73134 0.73951 0.74966 0.75280 0.76066 Beta virt. eigenvalues -- 0.76919 0.77659 0.78775 0.79219 0.79584 Beta virt. eigenvalues -- 0.79646 0.80456 0.81299 0.82013 0.82260 Beta virt. eigenvalues -- 0.82829 0.84248 0.85570 0.86086 0.86501 Beta virt. eigenvalues -- 0.86671 0.87463 0.87790 0.88257 0.88941 Beta virt. eigenvalues -- 0.89592 0.90883 0.91363 0.92418 0.93068 Beta virt. eigenvalues -- 0.93584 0.93684 0.94175 0.94316 0.95169 Beta virt. eigenvalues -- 0.95941 0.97083 0.97564 0.98094 0.98454 Beta virt. eigenvalues -- 0.98951 1.00177 1.00498 1.00777 1.01171 Beta virt. eigenvalues -- 1.01681 1.02684 1.02903 1.03245 1.03649 Beta virt. eigenvalues -- 1.05310 1.06553 1.06714 1.07232 1.07925 Beta virt. eigenvalues -- 1.09443 1.09731 1.10692 1.11020 1.11388 Beta virt. eigenvalues -- 1.11974 1.12754 1.13217 1.13882 1.14725 Beta virt. eigenvalues -- 1.15509 1.15769 1.15858 1.17217 1.17495 Beta virt. eigenvalues -- 1.18549 1.18816 1.19621 1.21088 1.21602 Beta virt. eigenvalues -- 1.22008 1.22439 1.23360 1.23812 1.25391 Beta virt. eigenvalues -- 1.26562 1.26874 1.27493 1.28380 1.29456 Beta virt. eigenvalues -- 1.30197 1.31211 1.31936 1.32501 1.32892 Beta virt. eigenvalues -- 1.34201 1.34393 1.35050 1.36091 1.36971 Beta virt. eigenvalues -- 1.38187 1.39238 1.40079 1.40168 1.41312 Beta virt. eigenvalues -- 1.41509 1.43553 1.44195 1.44800 1.45234 Beta virt. eigenvalues -- 1.46478 1.46526 1.47465 1.49354 1.49600 Beta virt. eigenvalues -- 1.49910 1.50634 1.51860 1.52662 1.53805 Beta virt. eigenvalues -- 1.54158 1.54689 1.55715 1.56805 1.57458 Beta virt. eigenvalues -- 1.57852 1.58593 1.59099 1.59652 1.60489 Beta virt. eigenvalues -- 1.60836 1.61857 1.62556 1.63287 1.63552 Beta virt. eigenvalues -- 1.65808 1.65907 1.65985 1.66500 1.67117 Beta virt. eigenvalues -- 1.67908 1.68896 1.69068 1.71112 1.71482 Beta virt. eigenvalues -- 1.71993 1.73329 1.75293 1.76272 1.77270 Beta virt. eigenvalues -- 1.77677 1.78511 1.79541 1.79876 1.80343 Beta virt. eigenvalues -- 1.80897 1.81912 1.82709 1.83730 1.84694 Beta virt. eigenvalues -- 1.84816 1.85930 1.87669 1.88042 1.88830 Beta virt. eigenvalues -- 1.89802 1.91237 1.92388 1.93167 1.94398 Beta virt. eigenvalues -- 1.95405 1.96297 1.96761 1.97117 1.99146 Beta virt. eigenvalues -- 1.99856 2.00535 2.01146 2.03660 2.04498 Beta virt. eigenvalues -- 2.05496 2.06482 2.08765 2.09110 2.10504 Beta virt. eigenvalues -- 2.11361 2.12533 2.13415 2.14145 2.14808 Beta virt. eigenvalues -- 2.15741 2.17059 2.17661 2.19577 2.19940 Beta virt. eigenvalues -- 2.21454 2.22341 2.23576 2.23802 2.26365 Beta virt. eigenvalues -- 2.26638 2.27618 2.28752 2.29658 2.31143 Beta virt. eigenvalues -- 2.32214 2.34648 2.35810 2.36798 2.38133 Beta virt. eigenvalues -- 2.38933 2.39348 2.42350 2.43225 2.44314 Beta virt. eigenvalues -- 2.46019 2.46487 2.48434 2.48474 2.49673 Beta virt. eigenvalues -- 2.52907 2.55984 2.57381 2.59001 2.60101 Beta virt. eigenvalues -- 2.61728 2.63501 2.66588 2.68351 2.69284 Beta virt. eigenvalues -- 2.70328 2.71821 2.73391 2.73957 2.75655 Beta virt. eigenvalues -- 2.76291 2.77486 2.78703 2.81700 2.82644 Beta virt. eigenvalues -- 2.83773 2.85922 2.88444 2.90971 2.92876 Beta virt. eigenvalues -- 2.93052 2.95393 2.96355 3.00152 3.00778 Beta virt. eigenvalues -- 3.02619 3.05035 3.06418 3.07860 3.09033 Beta virt. eigenvalues -- 3.12367 3.14123 3.16891 3.17486 3.20068 Beta virt. eigenvalues -- 3.21382 3.21914 3.23625 3.24353 3.26010 Beta virt. eigenvalues -- 3.26169 3.29061 3.30117 3.32668 3.33224 Beta virt. eigenvalues -- 3.35166 3.35915 3.37596 3.41031 3.41311 Beta virt. eigenvalues -- 3.43479 3.43786 3.45671 3.46712 3.47682 Beta virt. eigenvalues -- 3.49323 3.49975 3.51200 3.53380 3.54506 Beta virt. eigenvalues -- 3.54959 3.56234 3.57405 3.58492 3.59508 Beta virt. eigenvalues -- 3.60358 3.61097 3.63046 3.64519 3.66926 Beta virt. eigenvalues -- 3.67049 3.68421 3.68846 3.70949 3.72278 Beta virt. eigenvalues -- 3.73719 3.75068 3.75618 3.77087 3.78464 Beta virt. eigenvalues -- 3.79853 3.79908 3.81958 3.83430 3.84930 Beta virt. eigenvalues -- 3.86548 3.87818 3.88504 3.90482 3.92501 Beta virt. eigenvalues -- 3.94436 3.95256 3.96687 3.97737 3.98757 Beta virt. eigenvalues -- 4.00645 4.02215 4.02586 4.03186 4.04158 Beta virt. eigenvalues -- 4.05654 4.06028 4.07371 4.09145 4.11268 Beta virt. eigenvalues -- 4.12307 4.13051 4.14538 4.16171 4.17333 Beta virt. eigenvalues -- 4.18741 4.20562 4.21308 4.24351 4.25431 Beta virt. eigenvalues -- 4.26122 4.26754 4.29018 4.29310 4.31809 Beta virt. eigenvalues -- 4.32305 4.33922 4.35246 4.37442 4.38598 Beta virt. eigenvalues -- 4.41117 4.42969 4.43834 4.45046 4.47357 Beta virt. eigenvalues -- 4.49801 4.50566 4.50901 4.53177 4.55199 Beta virt. eigenvalues -- 4.55987 4.56819 4.57264 4.60731 4.61067 Beta virt. eigenvalues -- 4.63282 4.64351 4.65439 4.66210 4.67946 Beta virt. eigenvalues -- 4.68694 4.70858 4.72482 4.74529 4.76133 Beta virt. eigenvalues -- 4.78924 4.81126 4.82459 4.83605 4.85560 Beta virt. eigenvalues -- 4.87576 4.88621 4.90290 4.91796 4.94557 Beta virt. eigenvalues -- 4.96091 4.98366 4.99549 5.00452 5.01355 Beta virt. eigenvalues -- 5.01873 5.03741 5.05286 5.06309 5.06745 Beta virt. eigenvalues -- 5.09201 5.10238 5.12206 5.15209 5.16679 Beta virt. eigenvalues -- 5.17228 5.19362 5.20847 5.22608 5.23223 Beta virt. eigenvalues -- 5.25453 5.25913 5.27118 5.27843 5.29566 Beta virt. eigenvalues -- 5.31439 5.33813 5.34846 5.36559 5.38419 Beta virt. eigenvalues -- 5.40702 5.45303 5.49801 5.50028 5.53696 Beta virt. eigenvalues -- 5.55328 5.57328 5.58318 5.62361 5.65248 Beta virt. eigenvalues -- 5.69064 5.70727 5.72797 5.77943 5.81497 Beta virt. eigenvalues -- 5.87605 5.90347 5.92638 5.93292 5.95013 Beta virt. eigenvalues -- 5.97264 6.00187 6.03709 6.08200 6.11961 Beta virt. eigenvalues -- 6.16138 6.17808 6.30197 6.35769 6.36995 Beta virt. eigenvalues -- 6.40168 6.43713 6.45170 6.48588 6.49843 Beta virt. eigenvalues -- 6.51358 6.54007 6.55338 6.57143 6.57978 Beta virt. eigenvalues -- 6.58965 6.61703 6.63933 6.67232 6.72183 Beta virt. eigenvalues -- 6.74331 6.76072 6.81297 6.82442 6.85458 Beta virt. eigenvalues -- 6.91395 6.92358 6.97696 6.98465 6.99946 Beta virt. eigenvalues -- 7.00507 7.02626 7.03834 7.05094 7.06283 Beta virt. eigenvalues -- 7.09116 7.11160 7.13894 7.15537 7.18518 Beta virt. eigenvalues -- 7.20397 7.28067 7.32450 7.35068 7.39892 Beta virt. eigenvalues -- 7.47134 7.49320 7.64096 7.68506 7.74579 Beta virt. eigenvalues -- 7.75534 7.80567 7.85270 8.21366 8.25423 Beta virt. eigenvalues -- 8.38537 8.43258 15.34427 15.61314 15.64403 Beta virt. eigenvalues -- 15.90310 16.72477 17.34652 17.88920 18.29119 Beta virt. eigenvalues -- 19.30501 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.663765 0.410555 0.407363 0.484424 -0.509267 -0.290468 2 H 0.410555 0.401940 -0.000540 -0.013011 -0.047613 0.003412 3 H 0.407363 -0.000540 0.379395 -0.019051 -0.002008 -0.006530 4 H 0.484424 -0.013011 -0.019051 0.421045 -0.087343 -0.065983 5 C -0.509267 -0.047613 -0.002008 -0.087343 5.941173 0.287727 6 H -0.290468 0.003412 -0.006530 -0.065983 0.287727 0.882890 7 C 0.009106 -0.035698 0.010020 0.002110 -0.003128 -0.054566 8 H -0.050983 -0.023379 -0.029023 0.008129 -0.011138 0.004105 9 C 0.003644 0.009345 0.012514 -0.008420 -0.043555 0.034022 10 H 0.001803 -0.000855 0.000341 -0.000363 0.003140 -0.000146 11 H 0.001383 -0.000104 0.001313 -0.000739 -0.032240 -0.010919 12 C -0.007020 -0.003321 0.000830 0.000409 -0.047882 -0.020351 13 H 0.004027 0.000052 0.001091 0.000172 0.007792 -0.019789 14 H 0.000075 -0.000070 -0.000376 0.000174 -0.005179 0.002540 15 H -0.000643 -0.000118 0.000637 -0.000432 -0.000112 0.001350 16 O 0.130640 0.007859 -0.007721 0.039055 -0.198848 -0.144689 17 O -0.002489 -0.001011 0.002541 -0.004280 -0.005881 -0.063417 18 H 0.000480 0.003376 0.000700 -0.001059 -0.036801 0.006696 19 O 0.030602 0.007504 -0.014055 0.010236 0.093074 0.007130 20 O -0.001208 0.000375 0.001748 -0.001129 0.005781 -0.005111 7 8 9 10 11 12 1 C 0.009106 -0.050983 0.003644 0.001803 0.001383 -0.007020 2 H -0.035698 -0.023379 0.009345 -0.000855 -0.000104 -0.003321 3 H 0.010020 -0.029023 0.012514 0.000341 0.001313 0.000830 4 H 0.002110 0.008129 -0.008420 -0.000363 -0.000739 0.000409 5 C -0.003128 -0.011138 -0.043555 0.003140 -0.032240 -0.047882 6 H -0.054566 0.004105 0.034022 -0.000146 -0.010919 -0.020351 7 C 6.042333 0.246660 -0.371551 -0.004405 -0.173103 0.123678 8 H 0.246660 0.746619 -0.406834 0.003224 -0.054422 0.035717 9 C -0.371551 -0.406834 7.615047 0.016889 0.354312 -0.411465 10 H -0.004405 0.003224 0.016889 0.538270 -0.004732 0.010109 11 H -0.173103 -0.054422 0.354312 -0.004732 0.737581 -0.102418 12 C 0.123678 0.035717 -0.411465 0.010109 -0.102418 5.981232 13 H -0.008423 -0.016214 0.027179 -0.001019 0.011589 0.345514 14 H 0.029713 0.012512 -0.131132 0.002995 -0.062420 0.516546 15 H -0.029622 -0.004599 0.045090 -0.007304 0.010128 0.331941 16 O 0.046043 0.005517 0.011341 0.048101 0.006624 0.018997 17 O 0.012823 -0.007061 -0.020502 0.138054 -0.009789 -0.000926 18 H 0.050478 -0.002796 -0.015723 -0.004965 0.001261 0.001661 19 O -0.381782 0.023040 -0.042897 -0.005467 0.019622 -0.007605 20 O -0.114890 -0.012509 0.049581 0.007331 -0.035561 0.007733 13 14 15 16 17 18 1 C 0.004027 0.000075 -0.000643 0.130640 -0.002489 0.000480 2 H 0.000052 -0.000070 -0.000118 0.007859 -0.001011 0.003376 3 H 0.001091 -0.000376 0.000637 -0.007721 0.002541 0.000700 4 H 0.000172 0.000174 -0.000432 0.039055 -0.004280 -0.001059 5 C 0.007792 -0.005179 -0.000112 -0.198848 -0.005881 -0.036801 6 H -0.019789 0.002540 0.001350 -0.144689 -0.063417 0.006696 7 C -0.008423 0.029713 -0.029622 0.046043 0.012823 0.050478 8 H -0.016214 0.012512 -0.004599 0.005517 -0.007061 -0.002796 9 C 0.027179 -0.131132 0.045090 0.011341 -0.020502 -0.015723 10 H -0.001019 0.002995 -0.007304 0.048101 0.138054 -0.004965 11 H 0.011589 -0.062420 0.010128 0.006624 -0.009789 0.001261 12 C 0.345514 0.516546 0.331941 0.018997 -0.000926 0.001661 13 H 0.354275 -0.026085 0.016043 -0.000210 0.001271 0.000035 14 H -0.026085 0.523005 -0.042733 0.000193 0.008489 -0.000084 15 H 0.016043 -0.042733 0.381663 -0.005641 -0.008008 0.000511 16 O -0.000210 0.000193 -0.005641 8.831825 -0.257455 0.004367 17 O 0.001271 0.008489 -0.008008 -0.257455 8.632204 0.005119 18 H 0.000035 -0.000084 0.000511 0.004367 0.005119 0.566472 19 O -0.001360 -0.001181 0.001339 -0.030623 0.011704 0.039746 20 O -0.000253 0.001930 0.000288 0.003754 -0.014978 0.159486 19 20 1 C 0.030602 -0.001208 2 H 0.007504 0.000375 3 H -0.014055 0.001748 4 H 0.010236 -0.001129 5 C 0.093074 0.005781 6 H 0.007130 -0.005111 7 C -0.381782 -0.114890 8 H 0.023040 -0.012509 9 C -0.042897 0.049581 10 H -0.005467 0.007331 11 H 0.019622 -0.035561 12 C -0.007605 0.007733 13 H -0.001360 -0.000253 14 H -0.001181 0.001930 15 H 0.001339 0.000288 16 O -0.030623 0.003754 17 O 0.011704 -0.014978 18 H 0.039746 0.159486 19 O 9.004863 -0.199225 20 O -0.199225 8.539103 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.022845 0.008213 0.000836 -0.006439 -0.013223 0.007320 2 H 0.008213 -0.002297 0.000778 0.000905 -0.003834 -0.001837 3 H 0.000836 0.000778 -0.000734 -0.000584 -0.000106 -0.000206 4 H -0.006439 0.000905 -0.000584 -0.000206 0.001364 0.002063 5 C -0.013223 -0.003834 -0.000106 0.001364 0.079041 0.003752 6 H 0.007320 -0.001837 -0.000206 0.002063 0.003752 -0.016004 7 C -0.019689 -0.006581 -0.001752 0.003263 -0.019015 -0.006226 8 H -0.011294 0.001619 -0.001369 -0.000395 0.001482 0.007408 9 C 0.011524 0.000672 0.001701 -0.000235 -0.006318 -0.014824 10 H 0.000040 0.000048 0.000047 -0.000121 -0.003106 -0.000126 11 H -0.001242 -0.000171 -0.000131 -0.000007 -0.004286 -0.000801 12 C -0.003019 0.000076 -0.000433 -0.000068 -0.004645 0.002317 13 H -0.000248 0.000040 -0.000098 -0.000040 0.000017 -0.001079 14 H 0.000168 0.000027 0.000043 -0.000010 -0.000058 0.000822 15 H 0.000331 0.000012 0.000091 0.000038 0.000647 0.000489 16 O -0.000092 -0.000993 -0.000109 0.000644 -0.006893 0.000316 17 O 0.002412 0.000390 0.000161 -0.000227 0.002935 0.000490 18 H -0.000080 0.000148 0.000008 -0.000026 0.000573 0.000112 19 O 0.003350 0.001463 0.000304 -0.000135 0.001460 -0.000150 20 O -0.000680 -0.000179 0.000005 0.000021 0.000707 0.000112 7 8 9 10 11 12 1 C -0.019689 -0.011294 0.011524 0.000040 -0.001242 -0.003019 2 H -0.006581 0.001619 0.000672 0.000048 -0.000171 0.000076 3 H -0.001752 -0.001369 0.001701 0.000047 -0.000131 -0.000433 4 H 0.003263 -0.000395 -0.000235 -0.000121 -0.000007 -0.000068 5 C -0.019015 0.001482 -0.006318 -0.003106 -0.004286 -0.004645 6 H -0.006226 0.007408 -0.014824 -0.000126 -0.000801 0.002317 7 C 0.032264 0.069849 -0.153253 0.002740 0.011070 0.044868 8 H 0.069849 -0.011927 0.002223 -0.000191 0.005062 0.001267 9 C -0.153253 0.002223 1.402472 0.007648 -0.067685 -0.113168 10 H 0.002740 -0.000191 0.007648 -0.007107 0.000978 0.000314 11 H 0.011070 0.005062 -0.067685 0.000978 -0.078798 0.011276 12 C 0.044868 0.001267 -0.113168 0.000314 0.011276 0.001771 13 H 0.006646 0.001318 -0.021810 -0.000113 0.000095 0.019625 14 H -0.001897 -0.001166 0.014310 -0.000134 -0.002631 -0.001812 15 H -0.005215 -0.000619 -0.002518 0.000160 -0.000239 0.006008 16 O 0.005121 0.001221 0.000775 -0.000407 0.001237 0.000118 17 O -0.007396 -0.000905 -0.015367 0.002479 -0.002599 0.003195 18 H -0.000033 -0.000306 0.000396 0.000091 -0.000261 -0.000239 19 O -0.000489 -0.005589 0.003327 -0.000222 0.000445 -0.003155 20 O 0.001802 0.000279 -0.005043 -0.000469 0.001087 0.000828 13 14 15 16 17 18 1 C -0.000248 0.000168 0.000331 -0.000092 0.002412 -0.000080 2 H 0.000040 0.000027 0.000012 -0.000993 0.000390 0.000148 3 H -0.000098 0.000043 0.000091 -0.000109 0.000161 0.000008 4 H -0.000040 -0.000010 0.000038 0.000644 -0.000227 -0.000026 5 C 0.000017 -0.000058 0.000647 -0.006893 0.002935 0.000573 6 H -0.001079 0.000822 0.000489 0.000316 0.000490 0.000112 7 C 0.006646 -0.001897 -0.005215 0.005121 -0.007396 -0.000033 8 H 0.001318 -0.001166 -0.000619 0.001221 -0.000905 -0.000306 9 C -0.021810 0.014310 -0.002518 0.000775 -0.015367 0.000396 10 H -0.000113 -0.000134 0.000160 -0.000407 0.002479 0.000091 11 H 0.000095 -0.002631 -0.000239 0.001237 -0.002599 -0.000261 12 C 0.019625 -0.001812 0.006008 0.000118 0.003195 -0.000239 13 H 0.018066 0.000641 -0.003135 0.000100 -0.000098 0.000031 14 H 0.000641 0.002062 -0.000492 -0.000160 0.000451 -0.000028 15 H -0.003135 -0.000492 0.037051 0.000069 0.001170 -0.000084 16 O 0.000100 -0.000160 0.000069 0.005730 -0.001413 -0.000293 17 O -0.000098 0.000451 0.001170 -0.001413 0.022802 -0.000008 18 H 0.000031 -0.000028 -0.000084 -0.000293 -0.000008 -0.000748 19 O 0.000091 -0.000057 -0.000040 -0.001367 0.001195 0.000012 20 O 0.000091 0.000037 -0.000113 0.000121 0.000777 0.000483 19 20 1 C 0.003350 -0.000680 2 H 0.001463 -0.000179 3 H 0.000304 0.000005 4 H -0.000135 0.000021 5 C 0.001460 0.000707 6 H -0.000150 0.000112 7 C -0.000489 0.001802 8 H -0.005589 0.000279 9 C 0.003327 -0.005043 10 H -0.000222 -0.000469 11 H 0.000445 0.001087 12 C -0.003155 0.000828 13 H 0.000091 0.000091 14 H -0.000057 0.000037 15 H -0.000040 -0.000113 16 O -0.001367 0.000121 17 O 0.001195 0.000777 18 H 0.000012 0.000483 19 O 0.002020 -0.001673 20 O -0.001673 0.012046 Mulliken charges and spin densities: 1 2 1 C -1.285791 0.001035 2 H 0.281301 -0.001500 3 H 0.260810 -0.001547 4 H 0.236056 -0.000194 5 C 0.692307 0.030493 6 H 0.452095 -0.016051 7 C 0.604201 -0.043924 8 H 0.533436 0.057967 9 C -0.726884 1.044828 10 H 0.259000 0.002551 11 H 0.342635 -0.127602 12 C -0.773380 -0.034876 13 H 0.304313 0.020140 14 H 0.171089 0.010116 15 H 0.310221 0.033611 16 O -0.509128 0.003728 17 O -0.416409 0.010446 18 H 0.221041 -0.000250 19 O -0.564665 0.000788 20 O -0.392248 0.010240 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.507624 -0.002206 5 C 1.144402 0.014442 7 C 1.137637 0.014044 9 C -0.384249 0.917226 12 C 0.012243 0.028992 16 O -0.509128 0.003728 17 O -0.157409 0.012996 19 O -0.564665 0.000788 20 O -0.171207 0.009989 APT charges: 1 1 C 0.008201 2 H 0.015987 3 H 0.003601 4 H 0.004448 5 C 0.390724 6 H -0.035553 7 C 0.346775 8 H -0.031367 9 C -0.045921 10 H 0.266090 11 H 0.025081 12 C 0.044966 13 H -0.017310 14 H -0.002852 15 H 0.009378 16 O -0.329814 17 O -0.305783 18 H 0.267872 19 O -0.301941 20 O -0.312585 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.032237 5 C 0.355171 7 C 0.315408 9 C -0.020840 12 C 0.034183 16 O -0.329814 17 O -0.039693 19 O -0.301941 20 O -0.044712 Electronic spatial extent (au): = 1203.1804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6991 Y= -1.2787 Z= -1.5371 Tot= 2.1181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.0286 YY= -59.0698 ZZ= -56.1051 XY= -0.0446 XZ= 0.7162 YZ= 5.6464 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3726 YY= -3.6687 ZZ= -0.7039 XY= -0.0446 XZ= 0.7162 YZ= 5.6464 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6670 YYY= -6.1319 ZZZ= 2.9443 XYY= -3.1554 XXY= 5.9376 XXZ= 4.8654 XZZ= -1.2450 YZZ= 7.5792 YYZ= 4.0344 XYZ= -3.4820 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -675.8327 YYYY= -475.4130 ZZZZ= -379.5664 XXXY= -4.3119 XXXZ= -0.0830 YYYX= 3.8672 YYYZ= -3.0896 ZZZX= 1.7972 ZZZY= 14.7502 XXYY= -183.1333 XXZZ= -182.9853 YYZZ= -141.8335 XXYZ= 4.9014 YYXZ= -4.8813 ZZXY= -4.5766 N-N= 5.210640759134D+02 E-N=-2.209179935630D+03 KE= 4.949949887916D+02 Exact polarizability: 88.306 -0.648 78.814 2.962 4.263 80.790 Approx polarizability: 87.809 -0.563 85.112 2.889 4.148 92.108 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00118 -1.33160 -0.47515 -0.44418 2 H(1) 0.00009 0.42209 0.15061 0.14080 3 H(1) 0.00005 0.20973 0.07484 0.06996 4 H(1) 0.00004 0.20040 0.07151 0.06685 5 C(13) 0.02319 26.07186 9.30309 8.69664 6 H(1) -0.00050 -2.21771 -0.79133 -0.73975 7 C(13) -0.03055 -34.34796 -12.25621 -11.45725 8 H(1) 0.02296 102.64015 36.62456 34.23707 9 C(13) 0.03458 38.87038 13.86992 12.96576 10 H(1) -0.00096 -4.28083 -1.52751 -1.42793 11 H(1) -0.01351 -60.37836 -21.54450 -20.14005 12 C(13) -0.02673 -30.05325 -10.72375 -10.02468 13 H(1) 0.01715 76.64528 27.34894 25.56611 14 H(1) 0.00140 6.23765 2.22575 2.08066 15 H(1) 0.02445 109.28065 38.99405 36.45210 16 O(17) 0.00082 -0.49997 -0.17840 -0.16677 17 O(17) 0.00071 -0.42821 -0.15280 -0.14284 18 H(1) -0.00010 -0.46481 -0.16585 -0.15504 19 O(17) 0.00996 -6.03810 -2.15454 -2.01409 20 O(17) 0.00116 -0.70115 -0.25019 -0.23388 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002306 -0.002165 -0.000141 2 Atom 0.003732 -0.002102 -0.001630 3 Atom 0.001908 -0.001023 -0.000885 4 Atom 0.001879 -0.000622 -0.001257 5 Atom 0.003106 0.016411 -0.019517 6 Atom 0.000268 0.006648 -0.006916 7 Atom 0.010204 -0.006413 -0.003791 8 Atom 0.005675 -0.008780 0.003105 9 Atom -0.443458 -0.521448 0.964906 10 Atom -0.004218 -0.004151 0.008369 11 Atom -0.052542 0.049639 0.002903 12 Atom -0.004214 0.002983 0.001231 13 Atom -0.003305 0.008370 -0.005065 14 Atom 0.011395 -0.004606 -0.006789 15 Atom -0.005492 0.011759 -0.006266 16 Atom -0.002082 0.011799 -0.009717 17 Atom 0.006579 -0.009627 0.003048 18 Atom 0.005053 -0.002303 -0.002750 19 Atom 0.000722 0.006489 -0.007211 20 Atom 0.004367 -0.021759 0.017392 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003096 0.002343 0.001326 2 Atom 0.000464 0.001032 -0.000053 3 Atom 0.002694 0.001749 0.001099 4 Atom 0.002062 0.000340 0.000095 5 Atom 0.034528 -0.011505 -0.018961 6 Atom 0.006117 0.000385 0.000052 7 Atom -0.001031 0.011168 -0.007227 8 Atom 0.001461 0.011183 0.004487 9 Atom 0.065806 -0.417943 -0.232686 10 Atom 0.005017 -0.015365 -0.002508 11 Atom 0.049036 -0.008558 0.017870 12 Atom -0.011471 -0.007027 -0.003107 13 Atom -0.007502 -0.002759 0.008461 14 Atom -0.010269 0.001197 -0.000414 15 Atom -0.007782 0.001929 -0.008193 16 Atom 0.019399 -0.010598 -0.015865 17 Atom 0.045348 -0.052130 -0.046457 18 Atom -0.002496 -0.003138 0.000479 19 Atom -0.011356 0.003272 -0.004466 20 Atom -0.015259 0.032157 -0.016316 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0038 -0.504 -0.180 -0.168 -0.4415 0.8962 -0.0425 1 C(13) Bbb -0.0015 -0.199 -0.071 -0.066 -0.4187 -0.1639 0.8932 Bcc 0.0052 0.703 0.251 0.234 0.7936 0.4122 0.4476 Baa -0.0022 -1.166 -0.416 -0.389 -0.1312 0.9341 0.3320 2 H(1) Bbb -0.0018 -0.945 -0.337 -0.315 -0.1441 -0.3493 0.9259 Bcc 0.0040 2.111 0.753 0.704 0.9808 0.0736 0.1804 Baa -0.0026 -1.401 -0.500 -0.467 -0.4962 0.8669 -0.0486 3 H(1) Bbb -0.0017 -0.907 -0.324 -0.303 -0.3424 -0.1440 0.9285 Bcc 0.0043 2.309 0.824 0.770 0.7978 0.4773 0.3682 Baa -0.0018 -0.958 -0.342 -0.320 -0.4942 0.8543 0.1613 4 H(1) Bbb -0.0013 -0.678 -0.242 -0.226 0.0112 -0.1793 0.9837 Bcc 0.0031 1.636 0.584 0.546 0.8693 0.4879 0.0790 Baa -0.0289 -3.883 -1.386 -1.295 -0.3687 0.5833 0.7238 5 C(13) Bbb -0.0228 -3.054 -1.090 -1.019 0.7109 -0.3247 0.6238 Bcc 0.0517 6.937 2.475 2.314 0.5989 0.7445 -0.2950 Baa -0.0069 -3.706 -1.322 -1.236 -0.0807 0.0325 0.9962 6 H(1) Bbb -0.0034 -1.822 -0.650 -0.608 0.8512 -0.5178 0.0858 Bcc 0.0104 5.528 1.972 1.844 0.5187 0.8549 0.0141 Baa -0.0145 -1.947 -0.695 -0.650 -0.3042 0.6124 0.7297 7 C(13) Bbb -0.0027 -0.367 -0.131 -0.123 0.4533 0.7667 -0.4545 Bcc 0.0173 2.315 0.826 0.772 0.8378 -0.1925 0.5108 Baa -0.0108 -5.779 -2.062 -1.928 0.2415 0.8504 -0.4675 8 H(1) Bbb -0.0055 -2.926 -1.044 -0.976 0.6446 -0.5007 -0.5778 Bcc 0.0163 8.705 3.106 2.904 0.7254 0.1618 0.6690 Baa -0.5596 -75.091 -26.794 -25.048 0.7870 -0.6045 0.1235 9 C(13) Bbb -0.5557 -74.574 -26.610 -24.875 0.5586 0.7831 0.2734 Bcc 1.1153 149.665 53.404 49.923 -0.2619 -0.1461 0.9540 Baa -0.0153 -8.144 -2.906 -2.717 0.8225 -0.2568 0.5075 10 H(1) Bbb -0.0044 -2.360 -0.842 -0.787 0.1038 0.9451 0.3100 Bcc 0.0197 10.504 3.748 3.504 -0.5592 -0.2023 0.8040 Baa -0.0750 -40.042 -14.288 -13.357 0.9048 -0.3826 0.1870 11 H(1) Bbb 0.0030 1.620 0.578 0.540 -0.2458 -0.1106 0.9630 Bcc 0.0720 38.422 13.710 12.816 0.3478 0.9173 0.1941 Baa -0.0159 -2.138 -0.763 -0.713 0.7521 0.5221 0.4023 12 C(13) Bbb 0.0042 0.563 0.201 0.188 -0.1997 -0.4012 0.8939 Bcc 0.0117 1.575 0.562 0.526 -0.6281 0.7527 0.1975 Baa -0.0093 -4.985 -1.779 -1.663 -0.2398 -0.4992 0.8326 13 H(1) Bbb -0.0064 -3.432 -1.225 -1.145 0.8911 0.2271 0.3928 Bcc 0.0158 8.418 3.004 2.808 -0.3852 0.8362 0.3904 Baa -0.0096 -5.139 -1.834 -1.714 0.4407 0.8960 -0.0553 14 H(1) Bbb -0.0068 -3.654 -1.304 -1.219 -0.0241 0.0734 0.9970 Bcc 0.0165 8.793 3.138 2.933 0.8973 -0.4381 0.0540 Baa -0.0100 -5.314 -1.896 -1.773 0.4583 0.4527 0.7649 15 H(1) Bbb -0.0077 -4.110 -1.466 -1.371 0.8271 0.0978 -0.5534 Bcc 0.0177 9.424 3.363 3.143 -0.3253 0.8863 -0.3297 Baa -0.0182 1.313 0.469 0.438 0.0828 0.4241 0.9018 16 O(17) Bbb -0.0157 1.134 0.405 0.378 0.8475 -0.5061 0.1601 Bcc 0.0338 -2.447 -0.873 -0.816 0.5243 0.7510 -0.4013 Baa -0.0502 3.631 1.296 1.211 0.0199 0.7435 0.6684 17 O(17) Bbb -0.0464 3.360 1.199 1.121 0.7931 -0.4188 0.4423 Bcc 0.0966 -6.991 -2.495 -2.332 0.6088 0.5213 -0.5980 Baa -0.0040 -2.129 -0.760 -0.710 0.3899 0.3333 0.8584 18 H(1) Bbb -0.0029 -1.526 -0.544 -0.509 0.1238 0.9048 -0.4075 Bcc 0.0068 3.655 1.304 1.219 0.9125 -0.2652 -0.3115 Baa -0.0086 0.619 0.221 0.206 0.1311 0.3718 0.9190 19 O(17) Bbb -0.0081 0.583 0.208 0.194 0.7916 0.5189 -0.3228 Bcc 0.0166 -1.202 -0.429 -0.401 -0.5969 0.7698 -0.2263 Baa -0.0289 2.092 0.747 0.698 0.3360 0.9369 0.0967 20 O(17) Bbb -0.0216 1.566 0.559 0.522 0.7180 -0.1883 -0.6701 Bcc 0.0506 -3.659 -1.305 -1.220 0.6096 -0.2946 0.7359 --------------------------------------------------------------------------------- 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 --- -6.6958 0.0003 0.0007 0.0016 5.5203 8.7484 Low frequencies --- 81.5377 91.7159 102.0362 Diagonal vibrational polarizability: 32.0283954 30.1443028 39.2082605 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 -- 81.3662 91.7124 102.0269 Red. masses -- 1.4288 2.0857 2.2344 Frc consts -- 0.0056 0.0103 0.0137 IR Inten -- 1.7037 1.0005 3.2672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.03 0.00 -0.02 -0.01 -0.07 0.14 0.05 2 1 -0.04 0.07 0.09 -0.02 -0.03 0.01 -0.04 0.16 0.17 3 1 -0.11 0.09 0.01 -0.02 -0.01 -0.02 -0.15 0.22 0.00 4 1 -0.05 0.06 0.03 0.03 -0.03 0.00 -0.08 0.12 0.01 5 6 -0.02 0.00 -0.01 0.01 0.00 -0.04 -0.01 0.01 -0.01 6 1 -0.05 -0.02 -0.06 0.03 0.01 -0.08 -0.06 -0.02 -0.10 7 6 -0.01 -0.01 -0.01 -0.03 0.03 -0.05 0.02 -0.01 0.00 8 1 0.01 -0.03 -0.01 -0.10 0.08 -0.06 0.09 -0.06 0.01 9 6 -0.02 0.02 0.01 0.00 0.03 -0.13 -0.01 -0.01 0.08 10 1 0.11 -0.09 -0.05 0.00 0.06 -0.06 0.05 -0.07 0.05 11 1 0.04 0.07 -0.33 0.10 0.06 -0.46 -0.11 -0.04 0.44 12 6 0.00 0.03 0.10 -0.09 -0.04 0.19 0.01 0.01 0.06 13 1 0.40 0.26 -0.08 -0.23 -0.37 0.40 -0.28 -0.20 0.22 14 1 -0.06 0.01 0.60 -0.05 -0.07 -0.03 0.05 0.06 -0.33 15 1 -0.33 -0.18 -0.19 -0.06 0.27 0.46 0.28 0.19 0.31 16 8 0.03 -0.02 0.01 0.04 -0.03 -0.03 0.06 -0.05 0.03 17 8 0.06 -0.07 -0.02 0.06 0.03 -0.06 0.10 -0.10 -0.03 18 1 0.03 -0.03 -0.01 0.01 0.01 0.06 -0.08 -0.06 -0.12 19 8 -0.01 -0.01 -0.03 -0.03 0.03 0.04 0.02 0.00 -0.09 20 8 0.00 0.01 -0.04 0.03 -0.03 0.06 -0.11 0.01 -0.09 4 5 6 A A A Frequencies -- 145.1325 183.2335 201.0290 Red. masses -- 4.2901 2.9047 2.5099 Frc consts -- 0.0532 0.0575 0.0598 IR Inten -- 7.2238 2.0472 2.8752 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 0.01 -0.10 0.13 0.01 -0.07 -0.07 -0.01 2 1 -0.06 -0.14 -0.01 0.12 0.26 -0.13 -0.19 -0.14 0.18 3 1 0.04 -0.09 0.01 -0.16 -0.08 0.05 -0.10 0.14 -0.08 4 1 0.06 -0.13 0.01 -0.30 0.34 0.11 0.06 -0.22 -0.11 5 6 -0.02 0.00 0.02 -0.06 -0.04 0.00 -0.04 -0.04 -0.06 6 1 0.00 0.02 0.11 -0.14 -0.10 0.00 -0.04 -0.04 -0.07 7 6 -0.04 0.00 -0.02 0.00 -0.09 -0.02 -0.04 -0.03 -0.01 8 1 -0.04 -0.03 -0.02 -0.05 -0.10 -0.01 0.03 0.02 -0.01 9 6 -0.05 0.07 -0.02 0.02 0.01 -0.08 -0.08 -0.04 0.13 10 1 0.23 -0.41 0.07 -0.09 0.07 -0.06 0.04 0.12 -0.24 11 1 -0.09 0.10 -0.09 -0.08 0.07 -0.18 -0.25 -0.09 0.67 12 6 0.02 0.13 0.04 0.19 0.15 0.02 0.00 0.04 0.05 13 1 -0.11 -0.05 0.16 0.23 0.00 0.10 0.08 0.11 0.01 14 1 0.02 0.22 -0.20 0.15 0.33 -0.08 -0.03 0.11 0.11 15 1 0.21 0.26 0.21 0.34 0.22 0.13 0.05 -0.05 0.00 16 8 -0.04 0.09 0.00 -0.06 -0.02 0.00 0.01 -0.01 -0.05 17 8 -0.09 -0.28 0.06 -0.07 0.07 0.00 0.07 0.12 -0.13 18 1 0.35 0.13 0.16 0.02 -0.07 0.02 0.13 0.14 0.11 19 8 -0.07 -0.02 -0.02 0.02 -0.08 0.02 -0.05 -0.03 0.04 20 8 0.24 0.14 -0.08 0.07 -0.14 0.04 0.15 0.02 0.02 7 8 9 A A A Frequencies -- 207.9806 264.1660 275.1747 Red. masses -- 1.1788 3.3678 3.0221 Frc consts -- 0.0300 0.1385 0.1348 IR Inten -- 0.6852 11.8433 41.0324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 -0.07 -0.14 0.10 0.06 0.08 -0.07 2 1 -0.27 -0.13 0.52 -0.19 -0.22 0.03 0.04 0.07 0.08 3 1 -0.06 0.55 -0.13 -0.14 -0.26 0.12 0.13 0.30 -0.11 4 1 0.25 -0.36 -0.25 0.07 -0.14 0.29 0.07 -0.03 -0.26 5 6 0.00 0.00 0.00 -0.03 0.08 -0.03 0.02 0.00 0.01 6 1 0.01 0.00 -0.02 0.00 0.10 0.07 -0.06 -0.05 0.15 7 6 0.01 0.00 -0.01 0.00 0.05 -0.11 0.03 -0.04 0.00 8 1 0.00 -0.01 0.00 -0.06 0.06 -0.11 0.10 -0.02 0.00 9 6 0.03 0.00 -0.04 0.00 -0.03 -0.08 0.00 0.00 0.08 10 1 -0.08 0.02 0.05 0.10 -0.10 0.10 0.44 -0.19 -0.26 11 1 0.04 0.02 -0.15 -0.15 -0.09 0.49 0.08 0.03 -0.20 12 6 0.04 0.01 -0.01 0.05 0.01 0.05 -0.02 -0.03 -0.01 13 1 0.04 -0.02 0.01 0.21 -0.02 0.06 -0.14 -0.02 -0.01 14 1 0.03 0.02 -0.02 0.01 0.07 0.19 0.00 -0.07 -0.11 15 1 0.04 0.03 0.01 -0.01 0.01 0.04 0.03 -0.03 0.00 16 8 -0.02 -0.02 0.00 0.01 0.20 -0.04 0.04 0.25 -0.02 17 8 -0.05 0.01 0.04 -0.01 -0.08 -0.03 0.03 0.00 -0.01 18 1 -0.03 0.00 -0.04 -0.05 -0.32 -0.08 0.18 -0.40 0.19 19 8 0.03 0.01 -0.01 0.12 0.11 -0.03 -0.13 -0.14 0.04 20 8 0.00 -0.02 0.00 -0.07 -0.15 0.07 -0.05 -0.10 0.01 10 11 12 A A A Frequencies -- 296.4482 335.0435 359.2827 Red. masses -- 2.6149 2.8334 3.5286 Frc consts -- 0.1354 0.1874 0.2684 IR Inten -- 13.3206 35.4127 9.9389 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 0.03 -0.03 -0.03 0.06 0.09 0.01 -0.16 2 1 0.14 0.15 0.07 -0.03 -0.03 0.03 0.00 -0.05 -0.27 3 1 -0.01 0.09 0.01 -0.13 -0.14 0.07 0.47 0.17 -0.12 4 1 0.00 0.14 0.03 0.00 0.02 0.21 0.02 -0.13 -0.49 5 6 0.10 0.00 -0.02 0.02 0.02 -0.04 -0.12 0.05 0.15 6 1 0.09 0.00 -0.07 0.05 0.04 -0.09 -0.09 0.07 0.18 7 6 0.01 0.03 -0.10 0.02 0.04 -0.01 -0.07 -0.02 0.03 8 1 -0.03 0.00 -0.09 0.19 -0.02 0.00 -0.12 -0.19 0.05 9 6 -0.01 0.07 -0.10 -0.07 0.08 0.21 -0.07 0.03 -0.06 10 1 -0.13 0.05 0.24 0.23 -0.10 -0.35 -0.01 0.04 0.01 11 1 -0.18 -0.04 0.70 0.10 0.16 -0.46 -0.16 0.02 0.14 12 6 -0.12 0.00 0.01 -0.12 0.06 -0.03 -0.07 0.06 0.00 13 1 -0.02 0.03 -0.01 -0.36 0.15 -0.08 -0.02 0.04 0.01 14 1 -0.11 -0.11 0.20 -0.07 -0.02 -0.22 -0.08 0.07 0.05 15 1 -0.31 0.01 -0.04 0.00 -0.01 -0.06 -0.11 0.07 0.00 16 8 0.07 -0.04 -0.01 0.01 -0.07 -0.02 -0.07 -0.01 0.19 17 8 -0.06 0.02 0.15 -0.04 0.05 0.04 0.12 -0.01 -0.02 18 1 0.08 -0.06 0.03 0.10 -0.23 -0.06 -0.07 0.00 -0.15 19 8 -0.09 -0.04 -0.04 0.09 0.06 -0.08 0.09 0.06 -0.08 20 8 0.09 -0.11 -0.02 0.08 -0.15 -0.01 0.06 -0.13 -0.01 13 14 15 A A A Frequencies -- 412.1100 459.0859 526.0394 Red. masses -- 1.5440 2.8592 2.7441 Frc consts -- 0.1545 0.3550 0.4474 IR Inten -- 125.2511 4.0908 9.6379 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.01 0.00 0.09 -0.03 -0.01 -0.01 2 1 -0.01 -0.01 0.06 0.01 0.00 0.13 -0.20 -0.13 -0.14 3 1 -0.04 -0.01 0.03 -0.07 -0.02 0.08 0.03 -0.11 0.03 4 1 0.03 0.00 0.08 0.04 0.01 0.16 0.11 -0.07 0.07 5 6 0.01 0.01 0.01 0.00 -0.01 0.08 -0.05 0.16 -0.01 6 1 -0.02 -0.01 0.06 -0.02 -0.02 0.15 -0.01 0.19 -0.07 7 6 0.04 -0.02 0.03 0.09 0.02 0.09 0.02 0.13 0.00 8 1 0.09 -0.03 0.03 0.07 -0.10 0.11 0.09 0.04 0.02 9 6 0.01 0.06 0.06 0.17 0.16 -0.09 0.10 -0.02 0.07 10 1 -0.49 0.24 0.58 0.22 -0.15 -0.53 -0.27 0.16 0.26 11 1 0.06 0.08 -0.15 0.08 0.10 0.38 0.25 -0.04 -0.06 12 6 -0.05 0.02 -0.01 -0.05 0.01 -0.01 0.11 -0.09 0.01 13 1 -0.14 0.07 -0.04 -0.16 0.00 0.01 0.10 -0.06 0.00 14 1 -0.02 -0.07 -0.05 0.02 -0.28 0.06 0.12 -0.08 -0.01 15 1 -0.07 0.01 -0.04 -0.31 0.09 -0.01 0.14 -0.10 0.00 16 8 -0.01 0.07 -0.03 -0.14 -0.05 0.01 -0.06 -0.06 0.07 17 8 0.03 -0.04 -0.09 -0.04 -0.01 -0.16 0.03 0.01 -0.02 18 1 -0.25 0.37 -0.15 0.08 -0.11 0.05 0.37 -0.47 0.21 19 8 -0.01 -0.06 0.00 0.01 -0.05 0.01 -0.17 0.02 -0.06 20 8 0.04 -0.06 0.00 -0.01 0.00 -0.02 0.05 -0.06 -0.05 16 17 18 A A A Frequencies -- 531.2089 569.9738 751.6024 Red. masses -- 1.5585 2.4868 3.1114 Frc consts -- 0.2591 0.4760 1.0356 IR Inten -- 70.7529 25.1715 2.6920 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.05 0.17 0.06 0.13 0.05 0.07 0.02 2 1 0.06 0.03 0.05 0.31 0.16 0.24 -0.37 -0.22 -0.19 3 1 0.06 0.02 0.05 0.09 0.13 0.09 0.13 -0.18 0.11 4 1 0.08 0.04 0.08 0.08 0.12 0.10 0.47 -0.09 0.28 5 6 0.03 0.06 0.03 0.09 -0.02 0.07 0.00 0.28 -0.06 6 1 0.09 0.10 0.02 0.17 0.04 0.16 -0.06 0.24 -0.27 7 6 -0.03 0.05 -0.02 -0.07 -0.01 -0.02 0.01 -0.05 0.07 8 1 -0.04 0.02 -0.01 -0.14 -0.04 -0.02 -0.03 -0.10 0.06 9 6 -0.01 -0.06 0.02 -0.13 -0.10 0.01 -0.08 -0.07 -0.06 10 1 0.23 -0.16 -0.37 -0.23 0.10 0.13 0.05 -0.03 -0.09 11 1 0.05 -0.07 -0.01 -0.11 -0.08 -0.11 -0.17 -0.04 -0.02 12 6 0.06 -0.05 0.01 -0.02 0.00 0.00 -0.06 0.05 -0.01 13 1 0.11 -0.05 0.01 0.11 -0.01 0.00 0.04 -0.01 0.02 14 1 0.03 0.06 0.01 -0.07 0.20 0.00 -0.11 0.19 0.02 15 1 0.13 -0.07 0.01 0.13 -0.04 0.01 -0.01 0.07 0.02 16 8 -0.02 -0.01 0.00 -0.06 -0.02 -0.03 0.01 -0.05 -0.02 17 8 -0.02 -0.02 -0.02 -0.03 -0.01 -0.14 -0.01 0.01 0.00 18 1 -0.43 0.64 -0.22 0.33 -0.49 0.15 0.01 0.00 0.03 19 8 -0.09 0.03 -0.03 0.02 0.05 -0.02 0.09 -0.18 0.08 20 8 0.02 -0.07 0.00 0.00 0.02 0.00 -0.02 0.02 -0.03 19 20 21 A A A Frequencies -- 826.6313 897.9391 943.5888 Red. masses -- 5.8119 2.2511 2.8748 Frc consts -- 2.3399 1.0694 1.5081 IR Inten -- 20.5580 10.1798 12.3578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.02 0.00 0.05 0.10 -0.06 -0.01 0.09 2 1 -0.01 0.01 -0.03 -0.18 -0.09 -0.30 0.02 0.02 -0.21 3 1 -0.01 0.00 -0.02 0.58 0.00 0.25 0.48 0.11 0.18 4 1 -0.07 0.01 -0.04 0.04 -0.14 -0.18 -0.27 -0.10 -0.35 5 6 0.01 -0.03 0.03 -0.08 0.03 0.09 -0.05 -0.03 0.08 6 1 0.14 0.04 -0.25 -0.23 -0.09 -0.14 -0.07 -0.05 0.01 7 6 -0.22 0.04 0.49 -0.01 -0.11 -0.07 0.02 0.15 -0.07 8 1 -0.13 -0.25 0.53 -0.03 -0.24 -0.04 -0.13 0.46 -0.11 9 6 0.01 0.01 -0.08 0.03 0.04 0.02 0.00 0.00 0.01 10 1 0.05 -0.01 0.12 -0.03 -0.01 0.01 -0.02 0.00 0.01 11 1 0.04 -0.04 0.11 -0.12 0.10 -0.02 0.18 -0.06 0.01 12 6 0.02 -0.03 -0.02 0.05 0.00 0.02 -0.02 0.00 0.01 13 1 0.19 -0.17 0.05 -0.18 0.08 -0.02 0.05 0.03 -0.01 14 1 -0.02 0.05 0.08 0.14 -0.27 -0.05 -0.06 0.14 -0.01 15 1 -0.02 0.07 0.06 -0.09 -0.04 -0.05 0.10 -0.04 0.00 16 8 0.17 0.04 -0.17 0.12 -0.03 -0.08 0.07 -0.02 -0.02 17 8 -0.05 0.01 -0.01 -0.07 0.00 -0.04 -0.05 0.00 -0.04 18 1 0.08 -0.13 -0.05 0.01 -0.04 0.05 0.03 0.01 -0.02 19 8 -0.02 0.09 -0.04 -0.03 0.04 -0.07 0.05 -0.03 0.19 20 8 0.04 -0.10 -0.10 0.00 0.04 0.10 -0.01 -0.06 -0.19 22 23 24 A A A Frequencies -- 965.6074 993.9793 1018.8695 Red. masses -- 1.8327 1.4029 2.4068 Frc consts -- 1.0068 0.8166 1.4721 IR Inten -- 4.0680 1.0441 6.3765 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.01 -0.03 -0.01 -0.03 -0.07 -0.09 -0.05 2 1 0.08 0.03 0.11 -0.01 0.01 0.00 0.21 0.12 0.08 3 1 -0.12 0.00 -0.05 -0.08 0.01 -0.04 -0.21 0.14 -0.15 4 1 0.08 0.05 0.10 -0.07 0.01 -0.03 -0.41 0.09 -0.20 5 6 -0.01 0.02 -0.05 0.03 0.02 0.03 0.06 0.11 0.06 6 1 0.08 0.08 -0.05 0.09 0.06 0.05 0.44 0.37 0.16 7 6 -0.14 -0.05 -0.03 0.01 0.02 0.01 -0.05 0.05 -0.03 8 1 -0.32 0.06 -0.04 -0.08 -0.09 0.02 -0.10 -0.07 -0.02 9 6 0.00 0.06 0.01 0.03 0.01 -0.08 -0.03 0.01 0.04 10 1 0.01 0.01 0.02 0.00 -0.01 0.00 0.00 -0.03 0.01 11 1 -0.29 0.18 -0.02 0.07 -0.03 0.04 -0.08 0.05 -0.02 12 6 0.12 -0.02 0.07 -0.06 -0.02 0.13 0.05 -0.01 -0.04 13 1 -0.36 0.23 -0.06 -0.16 0.48 -0.19 0.01 -0.15 0.06 14 1 0.29 -0.54 -0.13 -0.07 0.23 -0.29 0.09 -0.20 0.10 15 1 -0.09 -0.18 -0.14 0.45 -0.51 -0.16 -0.17 0.14 0.03 16 8 -0.03 0.01 0.00 0.02 0.00 0.00 0.12 -0.02 0.08 17 8 0.02 0.00 0.02 -0.02 0.00 -0.01 -0.11 0.00 -0.09 18 1 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 19 8 0.03 0.01 0.09 0.00 -0.03 -0.03 0.04 -0.10 -0.04 20 8 0.00 -0.02 -0.08 0.00 0.01 0.03 0.00 0.03 0.06 25 26 27 A A A Frequencies -- 1038.8846 1076.4756 1115.0377 Red. masses -- 4.3489 4.1218 2.3595 Frc consts -- 2.7654 2.8142 1.7284 IR Inten -- 5.4628 11.2064 7.0348 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.10 -0.11 -0.03 -0.08 -0.04 0.08 -0.09 2 1 -0.29 -0.15 0.04 -0.09 -0.01 -0.01 -0.42 -0.17 -0.09 3 1 -0.33 -0.23 -0.11 -0.25 0.01 -0.13 -0.20 -0.21 -0.04 4 1 0.46 0.00 0.35 -0.19 0.03 -0.06 0.29 -0.03 0.18 5 6 0.02 -0.08 -0.04 0.12 0.14 0.20 0.08 -0.05 0.15 6 1 -0.25 -0.26 -0.05 0.23 0.20 0.40 -0.05 -0.15 0.21 7 6 0.08 -0.10 0.00 0.16 -0.17 -0.04 -0.04 0.05 -0.06 8 1 0.04 -0.04 -0.01 -0.08 -0.51 0.02 -0.38 -0.06 -0.05 9 6 0.01 -0.03 -0.01 0.02 -0.11 0.01 -0.07 0.17 0.05 10 1 0.00 -0.05 0.04 -0.02 0.02 -0.05 -0.03 0.02 -0.01 11 1 -0.04 -0.02 -0.01 -0.11 -0.06 -0.06 -0.01 0.17 0.02 12 6 -0.02 0.02 0.00 -0.03 0.08 -0.01 0.03 -0.14 -0.03 13 1 -0.03 0.04 -0.01 -0.15 0.05 0.02 0.31 -0.22 0.01 14 1 -0.03 0.06 -0.02 -0.01 -0.02 0.03 -0.04 0.07 0.06 15 1 0.00 0.00 -0.01 -0.16 0.11 -0.02 0.21 -0.06 0.09 16 8 0.18 0.02 0.25 -0.02 -0.04 -0.14 0.00 -0.01 -0.05 17 8 -0.19 0.01 -0.15 0.05 -0.01 0.04 0.02 0.00 0.01 18 1 0.01 0.03 0.02 0.04 0.04 0.09 0.01 -0.03 -0.03 19 8 -0.05 0.14 0.08 -0.08 0.16 0.13 0.04 -0.04 0.00 20 8 0.00 -0.03 -0.08 -0.01 -0.03 -0.10 0.00 0.01 0.01 28 29 30 A A A Frequencies -- 1141.8252 1158.5275 1203.5523 Red. masses -- 1.9385 1.9691 2.3501 Frc consts -- 1.4891 1.5572 2.0057 IR Inten -- 3.6542 2.0751 15.6562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.05 0.08 -0.04 -0.01 -0.11 0.06 0.06 2 1 0.20 0.08 0.01 0.23 0.08 0.21 -0.22 -0.05 -0.38 3 1 0.11 0.12 0.02 -0.12 0.06 -0.08 0.30 -0.02 0.17 4 1 -0.18 0.00 -0.12 -0.02 0.09 0.10 -0.04 -0.19 -0.28 5 6 -0.02 0.05 -0.07 -0.12 0.05 -0.01 0.22 -0.04 -0.12 6 1 0.06 0.11 -0.07 -0.05 0.10 -0.11 0.43 0.10 -0.26 7 6 0.06 -0.09 0.01 -0.10 -0.10 -0.08 -0.08 -0.09 -0.01 8 1 0.46 -0.16 0.03 -0.31 -0.30 -0.04 -0.24 -0.22 0.01 9 6 -0.06 0.15 -0.02 0.13 0.07 0.07 0.06 0.01 0.04 10 1 0.01 -0.01 0.00 0.00 0.00 0.02 0.02 -0.01 -0.01 11 1 -0.43 0.30 -0.04 0.60 -0.12 0.14 0.26 -0.07 0.07 12 6 -0.01 -0.15 -0.02 -0.07 0.00 -0.03 -0.03 0.01 -0.01 13 1 0.32 -0.14 -0.04 0.19 -0.06 0.00 0.05 -0.01 0.00 14 1 -0.09 0.16 -0.02 -0.15 0.26 0.05 -0.04 0.05 0.03 15 1 0.27 -0.13 0.07 0.13 0.05 0.08 0.03 0.04 0.03 16 8 -0.01 0.00 0.03 0.03 -0.01 -0.02 -0.08 0.04 0.08 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 18 1 0.00 0.04 0.03 0.01 0.01 0.04 -0.01 0.01 -0.02 19 8 -0.01 0.05 0.05 0.01 0.01 0.04 0.00 0.02 0.01 20 8 0.00 -0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1274.2512 1301.9630 1363.5217 Red. masses -- 1.3104 1.3610 1.4666 Frc consts -- 1.2536 1.3592 1.6065 IR Inten -- 1.9950 8.3740 0.5564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.01 0.00 0.00 -0.02 0.06 0.01 2 1 -0.13 -0.04 -0.04 0.02 0.02 -0.02 0.00 0.06 0.02 3 1 0.03 -0.05 0.02 0.03 0.04 0.00 0.18 -0.10 0.11 4 1 0.12 -0.01 0.07 -0.01 -0.01 0.00 0.23 -0.10 0.06 5 6 0.00 -0.01 0.02 0.01 0.04 -0.02 -0.12 -0.07 -0.10 6 1 0.21 0.14 0.43 -0.05 0.01 0.29 0.43 0.30 0.59 7 6 -0.13 -0.06 -0.02 0.01 -0.10 0.05 0.06 0.06 0.01 8 1 0.72 0.32 -0.05 -0.42 0.72 -0.09 -0.23 -0.34 0.05 9 6 0.02 0.01 -0.02 0.09 -0.01 0.03 0.01 -0.01 0.01 10 1 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.02 0.00 0.04 11 1 0.21 -0.08 0.07 -0.30 0.16 -0.04 -0.14 0.05 -0.05 12 6 -0.01 0.02 0.01 -0.04 -0.02 -0.02 -0.01 0.00 -0.01 13 1 0.01 0.00 0.01 0.05 0.04 -0.05 -0.02 0.03 -0.02 14 1 0.02 -0.04 -0.01 -0.10 0.17 0.04 -0.02 0.02 0.04 15 1 0.02 -0.03 -0.03 0.04 0.07 0.08 0.01 0.03 0.04 16 8 0.01 -0.02 -0.02 0.01 -0.01 0.00 0.03 -0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.01 0.00 0.02 0.01 -0.01 0.00 -0.01 0.03 0.01 19 8 0.01 0.00 0.01 -0.01 0.01 -0.05 0.00 0.00 0.01 20 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1369.1220 1398.1203 1418.5819 Red. masses -- 1.4043 1.4176 1.2987 Frc consts -- 1.5509 1.6326 1.5398 IR Inten -- 5.6374 16.1422 8.4679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.03 -0.03 0.00 -0.03 -0.10 -0.03 -0.07 2 1 0.12 0.05 -0.10 0.08 0.07 0.13 0.28 0.23 0.25 3 1 0.05 0.13 -0.01 0.16 -0.03 0.04 0.45 0.05 0.06 4 1 -0.04 -0.04 -0.04 0.10 -0.01 0.12 0.26 -0.05 0.35 5 6 0.06 0.07 -0.10 -0.05 -0.02 0.03 0.03 0.01 0.02 6 1 -0.47 -0.27 0.61 0.31 0.21 -0.25 -0.01 -0.02 -0.10 7 6 0.01 -0.02 0.03 0.10 -0.07 0.03 0.00 -0.01 0.00 8 1 -0.14 -0.10 0.04 -0.18 0.33 -0.05 0.02 0.04 -0.01 9 6 -0.09 0.04 -0.02 -0.10 0.04 -0.02 -0.04 0.02 -0.01 10 1 0.02 -0.01 0.01 -0.02 0.01 -0.02 -0.03 0.01 -0.03 11 1 0.37 -0.16 0.08 0.30 -0.13 0.06 0.14 -0.06 0.03 12 6 0.03 0.01 0.01 -0.01 0.06 0.00 0.06 -0.07 0.01 13 1 0.00 -0.09 0.07 0.15 -0.27 0.18 -0.16 0.24 -0.15 14 1 0.08 -0.13 -0.02 0.11 -0.36 0.01 -0.04 0.27 -0.07 15 1 0.01 -0.10 -0.09 0.22 -0.26 -0.18 -0.29 0.21 0.12 16 8 0.01 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.04 0.02 0.03 0.09 0.02 0.04 0.09 19 8 0.00 0.01 0.00 -0.01 0.01 -0.02 0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1426.6564 1431.2443 1462.8398 Red. masses -- 1.4921 1.1074 1.1069 Frc consts -- 1.7893 1.3366 1.3955 IR Inten -- 10.4041 47.1236 38.8317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.05 0.02 0.01 0.02 0.00 0.01 0.00 2 1 0.21 0.17 0.17 -0.05 -0.04 -0.04 -0.01 0.00 0.06 3 1 0.31 0.05 0.03 -0.11 -0.06 0.00 0.00 -0.07 0.02 4 1 0.17 -0.03 0.25 -0.05 -0.01 -0.12 -0.01 -0.01 -0.04 5 6 0.05 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 6 1 -0.22 -0.17 0.03 -0.01 -0.01 0.02 0.02 0.01 -0.03 7 6 -0.07 0.06 -0.03 0.00 0.01 0.00 0.01 -0.01 0.00 8 1 0.08 -0.19 0.02 -0.01 0.01 0.00 -0.01 0.05 -0.01 9 6 0.10 -0.05 0.02 -0.01 0.00 0.00 -0.01 0.01 0.00 10 1 0.09 -0.02 0.09 0.07 -0.01 0.10 0.71 -0.15 0.65 11 1 -0.33 0.14 -0.07 0.03 -0.01 0.01 0.03 -0.01 0.01 12 6 -0.08 0.08 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 13 1 0.17 -0.26 0.16 -0.02 0.03 -0.02 -0.01 -0.01 0.01 14 1 0.01 -0.24 0.08 0.00 0.04 -0.02 -0.01 0.06 -0.04 15 1 0.32 -0.22 -0.12 -0.05 0.03 0.01 -0.07 0.00 -0.02 16 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 17 8 0.00 0.01 -0.01 0.00 0.01 0.00 -0.01 0.05 -0.03 18 1 0.02 0.09 0.18 0.12 0.40 0.87 -0.04 -0.02 -0.14 19 8 0.01 -0.01 0.00 0.03 0.00 -0.04 -0.01 0.00 0.00 20 8 -0.01 -0.01 0.00 -0.04 -0.03 -0.01 0.01 0.00 0.01 40 41 42 A A A Frequencies -- 1479.7967 1494.4160 1496.6037 Red. masses -- 1.0570 1.0449 1.0442 Frc consts -- 1.3637 1.3748 1.3780 IR Inten -- 8.9626 10.0766 6.0169 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.04 0.01 0.00 -0.02 0.01 2 1 0.00 0.00 0.01 -0.11 -0.12 -0.39 -0.05 -0.06 -0.23 3 1 0.00 -0.02 0.01 0.04 0.58 -0.16 0.00 0.31 -0.09 4 1 0.00 -0.01 -0.01 0.00 0.21 0.41 0.02 0.09 0.21 5 6 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.01 -0.02 0.00 6 1 0.00 0.00 0.02 0.07 0.03 -0.01 0.08 0.04 0.00 7 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 8 1 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.00 9 6 0.01 -0.02 0.01 -0.01 -0.01 -0.01 0.02 0.01 0.01 10 1 -0.01 0.00 -0.01 0.08 -0.02 0.08 -0.02 0.01 -0.01 11 1 -0.02 0.00 0.00 0.03 -0.02 0.00 -0.06 0.05 0.00 12 6 -0.04 0.01 0.05 -0.02 -0.01 -0.01 0.03 0.01 0.02 13 1 0.62 0.11 -0.08 0.07 0.20 -0.13 -0.10 -0.36 0.23 14 1 0.11 -0.18 -0.67 0.04 -0.21 0.09 -0.06 0.39 -0.22 15 1 -0.29 0.11 0.04 0.18 0.17 0.20 -0.37 -0.30 -0.37 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 0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1505.7926 2965.1277 3001.5076 Red. masses -- 1.0512 1.0801 1.0419 Frc consts -- 1.4043 5.5948 5.5305 IR Inten -- 4.1957 17.7042 22.7627 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.43 -0.27 0.43 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.38 -0.05 0.08 0.01 -0.01 -0.02 0.00 0.00 0.00 4 1 -0.44 0.43 0.12 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.07 0.02 -0.02 0.00 0.02 -0.02 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 -0.08 0.00 0.00 0.00 8 1 -0.03 -0.04 0.01 -0.03 0.15 0.98 0.00 0.00 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 -0.01 13 1 -0.01 -0.02 0.01 0.00 -0.01 -0.02 0.05 0.38 0.65 14 1 0.00 0.02 -0.01 0.01 0.00 0.00 -0.26 -0.09 -0.04 15 1 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 0.14 0.36 -0.45 16 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3042.3700 3058.5458 3065.2025 Red. masses -- 1.0972 1.0838 1.0360 Frc consts -- 5.9835 5.9737 5.7350 IR Inten -- 14.8149 22.3206 13.3869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 0.00 -0.03 2 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.33 -0.52 0.02 3 1 0.00 0.00 0.01 0.03 -0.03 -0.10 -0.15 0.16 0.55 4 1 0.00 0.00 0.00 -0.05 -0.06 0.04 0.28 0.38 -0.22 5 6 0.00 0.00 0.00 0.05 -0.07 0.00 0.01 -0.01 0.00 6 1 0.02 -0.04 0.00 -0.55 0.82 -0.02 -0.06 0.08 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 0.01 0.00 0.00 0.02 0.00 0.00 0.02 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.01 0.09 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 -0.33 -0.52 0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 -0.03 -0.01 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 15 1 0.18 0.51 -0.57 0.01 0.03 -0.04 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3131.8895 3142.9259 3152.6703 Red. masses -- 1.0951 1.1021 1.1033 Frc consts -- 6.3288 6.4141 6.4610 IR Inten -- 17.5030 14.3769 11.8460 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.06 -0.06 -0.02 -0.07 0.05 2 1 0.01 -0.01 0.00 -0.35 0.55 -0.04 -0.25 0.36 -0.01 3 1 0.00 0.00 -0.01 -0.17 0.19 0.69 0.07 -0.09 -0.26 4 1 0.00 0.00 0.00 -0.04 -0.08 0.03 0.46 0.61 -0.35 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 6 1 -0.01 0.02 0.00 -0.05 0.07 0.00 -0.03 0.04 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 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 9 6 0.00 0.01 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 -0.03 -0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.08 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.09 0.17 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.91 0.27 0.12 0.02 0.01 0.00 0.00 0.00 0.00 15 1 0.03 0.11 -0.14 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3219.7841 3714.0083 3787.5664 Red. masses -- 1.0893 1.0677 1.0675 Frc consts -- 6.6537 8.6774 9.0226 IR Inten -- 3.3041 37.6746 47.9565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 -0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.36 0.92 -0.10 0.02 0.06 -0.01 11 1 0.35 0.91 0.19 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.08 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 -0.02 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 -0.02 -0.06 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.06 -0.03 0.02 0.83 0.42 -0.35 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1070.557031282.297991405.44735 X 0.99917 -0.01867 0.03616 Y 0.01001 0.97400 0.22632 Z -0.03945 -0.22577 0.97338 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08091 0.06755 0.06163 Rotational constants (GHZ): 1.68580 1.40743 1.28410 Zero-point vibrational energy 429926.2 (Joules/Mol) 102.75482 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.07 131.95 146.79 208.81 263.63 (Kelvin) 289.24 299.24 380.08 395.91 426.52 482.05 516.93 592.93 660.52 756.85 764.29 820.06 1081.39 1189.34 1291.93 1357.61 1389.29 1430.11 1465.92 1494.72 1548.81 1604.29 1642.83 1666.86 1731.64 1833.36 1873.23 1961.80 1969.86 2011.58 2041.02 2052.64 2059.24 2104.70 2129.09 2150.13 2153.28 2166.50 4266.15 4318.49 4377.29 4400.56 4410.14 4506.08 4521.96 4535.98 4632.55 5343.62 5449.46 Zero-point correction= 0.163750 (Hartree/Particle) Thermal correction to Energy= 0.175006 Thermal correction to Enthalpy= 0.175951 Thermal correction to Gibbs Free Energy= 0.126974 Sum of electronic and zero-point Energies= -497.672562 Sum of electronic and thermal Energies= -497.661305 Sum of electronic and thermal Enthalpies= -497.660361 Sum of electronic and thermal Free Energies= -497.709338 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.818 40.185 103.080 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.047 Vibrational 108.041 34.224 32.042 Vibration 1 0.600 1.962 3.858 Vibration 2 0.602 1.955 3.623 Vibration 3 0.604 1.948 3.415 Vibration 4 0.617 1.908 2.735 Vibration 5 0.631 1.863 2.295 Vibration 6 0.638 1.838 2.124 Vibration 7 0.641 1.828 2.061 Vibration 8 0.671 1.739 1.634 Vibration 9 0.677 1.719 1.563 Vibration 10 0.690 1.680 1.437 Vibration 11 0.716 1.606 1.236 Vibration 12 0.734 1.556 1.125 Vibration 13 0.776 1.444 0.919 Vibration 14 0.817 1.341 0.769 Vibration 15 0.881 1.192 0.596 Vibration 16 0.886 1.181 0.585 Vibration 17 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.394605D-58 -58.403838 -134.479806 Total V=0 0.823907D+17 16.915878 38.950249 Vib (Bot) 0.643141D-72 -72.191694 -166.227518 Vib (Bot) 1 0.253053D+01 0.403212 0.928429 Vib (Bot) 2 0.224117D+01 0.350475 0.806998 Vib (Bot) 3 0.201071D+01 0.303349 0.698488 Vib (Bot) 4 0.139906D+01 0.145837 0.335803 Vib (Bot) 5 0.109491D+01 0.039380 0.090676 Vib (Bot) 6 0.991482D+00 -0.003715 -0.008554 Vib (Bot) 7 0.955744D+00 -0.019658 -0.045265 Vib (Bot) 8 0.733748D+00 -0.134453 -0.309590 Vib (Bot) 9 0.700456D+00 -0.154619 -0.356023 Vib (Bot) 10 0.642794D+00 -0.191928 -0.441931 Vib (Bot) 11 0.555939D+00 -0.254973 -0.587097 Vib (Bot) 12 0.510401D+00 -0.292089 -0.672559 Vib (Bot) 13 0.428630D+00 -0.367918 -0.847162 Vib (Bot) 14 0.370773D+00 -0.430892 -0.992165 Vib (Bot) 15 0.305145D+00 -0.515494 -1.186969 Vib (Bot) 16 0.300727D+00 -0.521828 -1.201552 Vib (Bot) 17 0.270029D+00 -0.568590 -1.309226 Vib (V=0) 0.134283D+04 3.128022 7.202537 Vib (V=0) 1 0.307945D+01 0.488474 1.124753 Vib (V=0) 2 0.279627D+01 0.446579 1.028286 Vib (V=0) 3 0.257194D+01 0.410262 0.944662 Vib (V=0) 4 0.198572D+01 0.297919 0.685984 Vib (V=0) 5 0.170368D+01 0.231387 0.532789 Vib (V=0) 6 0.161042D+01 0.206940 0.476496 Vib (V=0) 7 0.157863D+01 0.198281 0.456559 Vib (V=0) 8 0.138791D+01 0.142362 0.327800 Vib (V=0) 9 0.136060D+01 0.133732 0.307929 Vib (V=0) 10 0.131436D+01 0.118715 0.273351 Vib (V=0) 11 0.124771D+01 0.096113 0.221309 Vib (V=0) 12 0.121450D+01 0.084397 0.194332 Vib (V=0) 13 0.115858D+01 0.063925 0.147192 Vib (V=0) 14 0.112247D+01 0.050176 0.115534 Vib (V=0) 15 0.108576D+01 0.035733 0.082279 Vib (V=0) 16 0.108347D+01 0.034817 0.080168 Vib (V=0) 17 0.106826D+01 0.028676 0.066028 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.497225D+06 5.696553 13.116798 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000697 -0.000001827 0.000000850 2 1 -0.000000864 0.000000827 0.000000475 3 1 -0.000000799 0.000002653 -0.000001756 4 1 0.000000256 -0.000000187 -0.000002035 5 6 0.000002203 -0.000002972 -0.000008173 6 1 -0.000001372 -0.000000267 0.000000570 7 6 -0.000001512 0.000000643 0.000005714 8 1 0.000001206 0.000003645 -0.000000579 9 6 -0.000000641 0.000003264 -0.000000187 10 1 -0.000000303 -0.000002371 0.000000656 11 1 0.000000410 -0.000000289 0.000001363 12 6 0.000001374 -0.000002466 -0.000000965 13 1 -0.000000345 0.000001453 -0.000001031 14 1 0.000000084 -0.000000192 -0.000000717 15 1 0.000000984 -0.000000291 -0.000001367 16 8 0.000001049 0.000001460 0.000002580 17 8 0.000000214 -0.000001463 0.000000326 18 1 0.000001005 0.000000066 0.000001766 19 8 -0.000002860 -0.000000194 -0.000001344 20 8 -0.000000786 -0.000001494 0.000003857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008173 RMS 0.000001973 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003081 RMS 0.000001011 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 --- 0.00027 0.00199 0.00224 0.00536 0.00869 Eigenvalues --- 0.01687 0.01744 0.01863 0.03901 0.04306 Eigenvalues --- 0.04482 0.04521 0.05587 0.05610 0.05770 Eigenvalues --- 0.06013 0.06542 0.07275 0.07382 0.10741 Eigenvalues --- 0.12004 0.12451 0.13500 0.13821 0.13947 Eigenvalues --- 0.14938 0.16788 0.18340 0.18743 0.19264 Eigenvalues --- 0.20191 0.21438 0.23758 0.28697 0.29332 Eigenvalues --- 0.29953 0.30693 0.31359 0.31610 0.32268 Eigenvalues --- 0.33730 0.34074 0.34338 0.34521 0.34640 Eigenvalues --- 0.35031 0.35481 0.35827 0.36567 0.37889 Eigenvalues --- 0.45190 0.49609 0.51540 0.53010 Angle between quadratic step and forces= 79.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020551 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05847 0.00000 0.00000 0.00000 0.00000 2.05847 R2 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R3 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R4 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R5 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 R6 2.92594 0.00000 0.00000 -0.00001 -0.00001 2.92593 R7 2.68959 0.00000 0.00000 0.00002 0.00002 2.68961 R8 2.08121 0.00000 0.00000 0.00000 0.00000 2.08121 R9 2.80970 0.00000 0.00000 0.00000 0.00000 2.80970 R10 2.68798 0.00000 0.00000 0.00000 0.00000 2.68798 R11 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R12 2.80471 0.00000 0.00000 0.00001 0.00001 2.80472 R13 1.83211 0.00000 0.00000 0.00000 0.00000 1.83211 R14 2.07166 0.00000 0.00000 -0.00001 -0.00001 2.07165 R15 2.05611 0.00000 0.00000 0.00000 0.00000 2.05612 R16 2.07026 0.00000 0.00000 0.00001 0.00001 2.07026 R17 2.68179 0.00000 0.00000 0.00000 0.00000 2.68179 R18 1.82464 0.00000 0.00000 0.00000 0.00000 1.82464 R19 2.69843 0.00000 0.00000 0.00000 0.00000 2.69843 A1 1.89074 0.00000 0.00000 -0.00001 -0.00001 1.89072 A2 1.90302 0.00000 0.00000 -0.00001 -0.00001 1.90301 A3 1.93365 0.00000 0.00000 -0.00001 -0.00001 1.93364 A4 1.89549 0.00000 0.00000 0.00001 0.00001 1.89550 A5 1.91598 0.00000 0.00000 0.00001 0.00001 1.91599 A6 1.92422 0.00000 0.00000 0.00001 0.00001 1.92423 A7 1.92602 0.00000 0.00000 0.00001 0.00001 1.92603 A8 1.95419 0.00000 0.00000 0.00002 0.00002 1.95421 A9 1.82867 0.00000 0.00000 -0.00001 -0.00001 1.82866 A10 1.89843 0.00000 0.00000 0.00002 0.00002 1.89845 A11 1.89536 0.00000 0.00000 -0.00002 -0.00002 1.89534 A12 1.95991 0.00000 0.00000 -0.00003 -0.00003 1.95988 A13 1.83666 0.00000 0.00000 0.00002 0.00002 1.83668 A14 2.02625 0.00000 0.00000 -0.00001 -0.00001 2.02624 A15 1.94642 0.00000 0.00000 -0.00001 -0.00001 1.94641 A16 1.89939 0.00000 0.00000 -0.00003 -0.00003 1.89937 A17 1.76848 0.00000 0.00000 -0.00001 -0.00001 1.76847 A18 1.96284 0.00000 0.00000 0.00002 0.00002 1.96286 A19 2.04287 0.00000 0.00000 0.00004 0.00004 2.04291 A20 2.11668 0.00000 0.00000 -0.00002 -0.00002 2.11667 A21 2.10939 0.00000 0.00000 0.00001 0.00001 2.10940 A22 1.95185 0.00000 0.00000 0.00000 0.00000 1.95184 A23 1.94237 0.00000 0.00000 0.00001 0.00001 1.94237 A24 1.94846 0.00000 0.00000 0.00000 0.00000 1.94845 A25 1.88176 0.00000 0.00000 0.00001 0.00001 1.88177 A26 1.85650 0.00000 0.00000 0.00000 0.00000 1.85650 A27 1.87866 0.00000 0.00000 -0.00001 -0.00001 1.87865 A28 1.91547 0.00000 0.00000 0.00000 0.00000 1.91547 A29 1.78176 0.00000 0.00000 -0.00001 -0.00001 1.78175 A30 1.91385 0.00000 0.00000 0.00000 0.00000 1.91385 A31 1.76830 0.00000 0.00000 0.00000 0.00000 1.76830 D1 -3.09914 0.00000 0.00000 -0.00026 -0.00026 -3.09940 D2 -0.98180 0.00000 0.00000 -0.00021 -0.00021 -0.98202 D3 1.14693 0.00000 0.00000 -0.00024 -0.00024 1.14669 D4 -1.01164 0.00000 0.00000 -0.00027 -0.00027 -1.01191 D5 1.10570 0.00000 0.00000 -0.00023 -0.00023 1.10548 D6 -3.04875 0.00000 0.00000 -0.00025 -0.00025 -3.04900 D7 1.07585 0.00000 0.00000 -0.00025 -0.00025 1.07560 D8 -3.09000 0.00000 0.00000 -0.00021 -0.00021 -3.09020 D9 -0.96126 0.00000 0.00000 -0.00023 -0.00023 -0.96149 D10 -0.80516 0.00000 0.00000 -0.00001 -0.00001 -0.80517 D11 -2.90628 0.00000 0.00000 0.00001 0.00001 -2.90627 D12 1.09790 0.00000 0.00000 -0.00001 -0.00001 1.09789 D13 1.32801 0.00000 0.00000 0.00003 0.00003 1.32804 D14 -0.77311 0.00000 0.00000 0.00005 0.00005 -0.77306 D15 -3.05211 0.00000 0.00000 0.00003 0.00003 -3.05209 D16 -2.85687 0.00000 0.00000 0.00001 0.00001 -2.85686 D17 1.32520 0.00000 0.00000 0.00003 0.00003 1.32522 D18 -0.95381 0.00000 0.00000 0.00000 0.00000 -0.95381 D19 2.95904 0.00000 0.00000 -0.00001 -0.00001 2.95903 D20 0.90093 0.00000 0.00000 -0.00001 -0.00001 0.90093 D21 -1.19915 0.00000 0.00000 -0.00001 -0.00001 -1.19916 D22 -2.44462 0.00000 0.00000 0.00013 0.00013 -2.44449 D23 0.87604 0.00000 0.00000 -0.00002 -0.00002 0.87601 D24 1.77155 0.00000 0.00000 0.00013 0.00013 1.77168 D25 -1.19098 0.00000 0.00000 -0.00003 -0.00003 -1.19101 D26 -0.17342 0.00000 0.00000 0.00014 0.00014 -0.17328 D27 -3.13595 0.00000 0.00000 -0.00001 -0.00001 -3.13596 D28 1.32496 0.00000 0.00000 0.00004 0.00004 1.32500 D29 -3.01162 0.00000 0.00000 0.00006 0.00006 -3.01156 D30 -0.98638 0.00000 0.00000 0.00003 0.00003 -0.98635 D31 0.75740 0.00000 0.00000 -0.00053 -0.00053 0.75687 D32 2.86323 0.00000 0.00000 -0.00051 -0.00051 2.86272 D33 -1.32040 0.00000 0.00000 -0.00052 -0.00052 -1.32092 D34 -2.19833 0.00000 0.00000 -0.00069 -0.00069 -2.19902 D35 -0.09250 0.00000 0.00000 -0.00068 -0.00068 -0.09318 D36 2.00705 0.00000 0.00000 -0.00069 -0.00069 2.00636 D37 1.43369 0.00000 0.00000 0.00002 0.00002 1.43372 D38 -1.56542 0.00000 0.00000 -0.00005 -0.00005 -1.56546 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000890 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-1.467201D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0879 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5162 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5483 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4233 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1013 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4868 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4224 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0799 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4842 -DE/DX = 0.0 ! ! R13 R(10,17) 0.9695 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0963 -DE/DX = 0.0 ! ! R15 R(12,14) 1.088 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0955 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4191 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9656 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3312 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0349 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.7897 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6036 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.7777 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.2497 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.353 -DE/DX = 0.0 ! ! A8 A(1,5,7) 111.967 -DE/DX = 0.0 ! ! A9 A(1,5,16) 104.7751 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.7722 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.596 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.2944 -DE/DX = 0.0 ! ! A13 A(5,7,8) 105.2329 -DE/DX = 0.0 ! ! A14 A(5,7,9) 116.0955 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.5214 -DE/DX = 0.0 ! ! A16 A(8,7,9) 108.8273 -DE/DX = 0.0 ! ! A17 A(8,7,19) 101.3264 -DE/DX = 0.0 ! ! A18 A(9,7,19) 112.4622 -DE/DX = 0.0 ! ! A19 A(7,9,11) 117.0479 -DE/DX = 0.0 ! ! A20 A(7,9,12) 121.277 -DE/DX = 0.0 ! ! A21 A(11,9,12) 120.8592 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.8325 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.2894 -DE/DX = 0.0 ! ! A24 A(9,12,15) 111.6383 -DE/DX = 0.0 ! ! A25 A(13,12,14) 107.8168 -DE/DX = 0.0 ! ! A26 A(13,12,15) 106.3698 -DE/DX = 0.0 ! ! A27 A(14,12,15) 107.6395 -DE/DX = 0.0 ! ! A28 A(5,16,17) 109.7482 -DE/DX = 0.0 ! ! A29 A(10,17,16) 102.0873 -DE/DX = 0.0 ! ! A30 A(7,19,20) 109.6555 -DE/DX = 0.0 ! ! A31 A(18,20,19) 101.3163 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -177.5677 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -56.2531 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 65.7143 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -57.9625 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 63.3521 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -174.6805 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 61.6417 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -177.0437 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -55.0763 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -46.1324 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -166.5175 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 62.9051 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 76.0893 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -44.2958 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -174.8731 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -163.6868 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 75.9282 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -54.6492 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 169.5406 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 51.6198 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -68.7062 -DE/DX = 0.0 ! ! D22 D(5,7,9,11) -140.0665 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) 50.1933 -DE/DX = 0.0 ! ! D24 D(8,7,9,11) 101.5022 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) -68.238 -DE/DX = 0.0 ! ! D26 D(19,7,9,11) -9.9363 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) -179.6765 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) 75.9145 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) -172.553 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) -56.5155 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 43.396 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) 164.0512 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -75.6533 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -125.955 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) -5.2998 -DE/DX = 0.0 ! ! D36 D(11,9,12,15) 114.9958 -DE/DX = 0.0 ! ! D37 D(5,16,17,10) 82.1447 -DE/DX = 0.0 ! ! 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